Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3848. 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.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; ------------------------------------------------- SDATS - Exo - Hessian Optimisation - longer bonds ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84394 0.64682 0. C -1.42774 0.48527 0.27438 C -2.37598 3.10885 0.27446 C -3.36168 2.07906 0.00078 H -3.21723 0.10012 -0.9032 H -3.99939 2.26128 -0.9015 C -0.70918 1.54027 -1.51744 H -1.05968 1.00082 -2.43403 C -1.14982 2.75683 -1.51791 H -1.76512 2.94616 -2.43418 H -2.75706 4.16311 0.2745 H -1.04667 -0.56899 0.27438 C -1.33628 2.8112 1.24265 H -0.47989 3.53262 1.2555 H -1.95025 3.00196 2.15952 C -0.81909 1.37876 1.24298 H 0.30062 1.37081 1.25689 H -1.17042 0.83992 2.15961 C 0.69996 1.32433 -1.2956 C 0.02234 3.63033 -1.15213 O 1.05136 2.6552 -0.52544 O 1.51124 0.3919 -2.01482 O 0.13867 4.99183 -1.57367 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(7,19) 1.4427 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5069 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) 1.5773 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.43 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.55 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(2,7,19) 97.0076 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.2461 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.067 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 118.2551 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(3,9,20) 98.2228 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 110.266 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.262 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 121.8717 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(7,19,21) 99.578 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 125.0559 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 132.0186 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 104.4698 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 122.9304 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 131.6181 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 100.6906 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(1,2,7,19) -177.0569 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(12,2,7,19) -56.5684 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(16,2,7,19) 63.9217 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(4,3,9,20) -170.2319 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(11,3,9,20) 69.2776 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(13,3,9,20) -51.2125 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(2,7,9,20) 105.3604 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(8,7,9,20) -133.8962 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -109.9102 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 129.3391 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -4.6107 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -93.48 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 105.1378 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 152.4831 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -8.8992 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 23.5785 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -137.8038 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 96.3225 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -93.8245 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -17.2528 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 152.6002 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -144.5709 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 25.2821 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(7,19,21,20) -30.4135 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 128.991 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 29.6029 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -138.9892 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 -2.843943 0.646817 0.000000 2 6 0 -1.427742 0.485265 0.274379 3 6 0 -2.375976 3.108853 0.274465 4 6 0 -3.361681 2.079059 0.000781 5 1 0 -3.217235 0.100120 -0.903203 6 1 0 -3.999388 2.261281 -0.901503 7 6 0 -0.709180 1.540274 -1.517443 8 1 0 -1.059677 1.000821 -2.434030 9 6 0 -1.149816 2.756830 -1.517911 10 1 0 -1.765120 2.946156 -2.434183 11 1 0 -2.757064 4.163108 0.274497 12 1 0 -1.046666 -0.568986 0.274381 13 6 0 -1.336285 2.811204 1.242648 14 1 0 -0.479892 3.532617 1.255504 15 1 0 -1.950247 3.001964 2.159518 16 6 0 -0.819094 1.378762 1.242975 17 1 0 0.300616 1.370811 1.256890 18 1 0 -1.170417 0.839924 2.159612 19 6 0 0.699959 1.324335 -1.295601 20 6 0 0.022344 3.630332 -1.152132 21 8 0 1.051359 2.655198 -0.525440 22 8 0 1.511242 0.391897 -2.014822 23 8 0 0.138670 4.991828 -1.573672 --------------------------------------------------------------------- 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 3.833647 2.774164 3.887286 4.329796 4.122752 20 C 4.294691 3.745548 2.838848 3.897086 4.797836 21 O 4.413961 3.390318 3.548560 4.481491 4.989190 22 O 4.805427 3.726498 5.266228 5.536655 4.866140 23 O 5.500141 5.116449 3.644812 4.818255 5.969961 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 4.808018 1.442746 2.120613 2.350134 3.162797 20 C 4.255754 2.244309 3.119032 1.506904 2.303645 21 O 5.080023 2.307948 3.291831 2.416712 3.414748 22 O 5.924620 2.548810 2.675099 3.594588 4.175483 23 O 5.003121 3.554608 4.254926 2.580411 2.923982 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 4.740765 3.016654 3.577677 3.574450 4.666463 20 C 3.169263 4.562016 2.872597 2.461402 3.905507 21 O 4.173461 3.928967 2.975116 2.507260 4.042138 22 O 6.138522 3.564637 4.957072 4.952148 6.018261 23 O 3.533806 5.978543 3.855162 3.242862 4.718034 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 2.958860 2.583959 3.958719 0.000000 20 C 3.393246 3.314552 4.491848 2.407773 0.000000 21 O 2.873182 2.321630 3.929505 1.577285 1.550000 22 O 4.125240 3.623256 4.981759 1.430000 3.667222 23 O 4.680284 4.598921 5.734930 3.720602 1.430000 21 22 23 21 O 0.000000 22 O 2.748142 0.000000 23 O 2.718755 4.820575 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 -2.266646 -1.013881 -0.704290 2 6 0 -1.251670 -1.455843 0.234592 3 6 0 -1.516575 1.305473 -0.060910 4 6 0 -2.411706 0.493599 -0.865020 5 1 0 -2.231885 -1.509226 -1.707996 6 1 0 -2.451807 0.765678 -1.950541 7 6 0 0.471952 -0.653361 -0.872274 8 1 0 0.534062 -1.146978 -1.875506 9 6 0 0.348585 0.627233 -1.010208 10 1 0 0.335783 0.900961 -2.095983 11 1 0 -1.623067 2.415083 -0.179682 12 1 0 -1.145205 -2.565445 0.353388 13 6 0 -1.196348 0.839456 1.275958 14 1 0 -0.339592 1.365747 1.768907 15 1 0 -2.137175 1.194068 1.768992 16 6 0 -1.052348 -0.668056 1.437352 17 1 0 -0.122744 -0.909309 2.013235 18 1 0 -1.920287 -1.081131 2.011850 19 6 0 1.496666 -1.149267 0.014041 20 6 0 1.321706 1.251447 -0.043693 21 8 0 1.669343 0.110945 0.946713 22 8 0 2.352880 -2.261102 -0.260953 23 8 0 1.907804 2.538876 -0.253253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1117791 0.8394301 0.6299528 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 796.7868727753 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= 3.64D-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) = -605.294523739 A.U. after 17 cycles NFock= 17 Conv=0.95D-08 -V/T= 2.0054 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= 7.42D-02 6.78D-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= 6.65D-03 1.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-06 1.87D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-08 1.71D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-10 1.21D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.08D-13 9.82D-08. 20 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -- -20.55345 -20.49566 -20.48753 -11.39844 -11.39673 Alpha occ. eigenvalues -- -11.25699 -11.25611 -11.24230 -11.23175 -11.23129 Alpha occ. eigenvalues -- -11.22957 -11.20706 -11.20523 -1.40917 -1.30384 Alpha occ. eigenvalues -- -1.28692 -1.19359 -1.15199 -1.06594 -1.03836 Alpha occ. eigenvalues -- -0.95695 -0.87523 -0.84440 -0.82935 -0.75351 Alpha occ. eigenvalues -- -0.72236 -0.70978 -0.68188 -0.67725 -0.61978 Alpha occ. eigenvalues -- -0.61321 -0.60792 -0.59227 -0.58579 -0.57819 Alpha occ. eigenvalues -- -0.56501 -0.54582 -0.54275 -0.51198 -0.50294 Alpha occ. eigenvalues -- -0.49294 -0.47659 -0.46570 -0.45065 -0.43934 Alpha occ. eigenvalues -- -0.35137 -0.33553 Alpha virt. eigenvalues -- 0.01230 0.06048 0.10936 0.13675 0.19562 Alpha virt. eigenvalues -- 0.21126 0.23844 0.24681 0.24719 0.28213 Alpha virt. eigenvalues -- 0.29363 0.29872 0.31298 0.32799 0.34533 Alpha virt. eigenvalues -- 0.36075 0.38204 0.38647 0.39632 0.40588 Alpha virt. eigenvalues -- 0.42650 0.43809 0.45250 0.48588 0.56098 Alpha virt. eigenvalues -- 0.60310 0.63418 0.66276 0.82057 0.85261 Alpha virt. eigenvalues -- 0.87851 0.91435 0.92701 0.93417 0.96392 Alpha virt. eigenvalues -- 0.96960 0.98763 0.99461 1.00198 1.00459 Alpha virt. eigenvalues -- 1.02188 1.03919 1.04830 1.06674 1.07632 Alpha virt. eigenvalues -- 1.08502 1.13655 1.18534 1.19410 1.22430 Alpha virt. eigenvalues -- 1.24151 1.24897 1.25833 1.26925 1.27608 Alpha virt. eigenvalues -- 1.28728 1.29376 1.30945 1.31664 1.34004 Alpha virt. eigenvalues -- 1.34597 1.37302 1.38193 1.44967 1.47809 Alpha virt. eigenvalues -- 1.55996 1.58804 1.61201 1.67078 1.75737 Alpha virt. eigenvalues -- 1.83831 1.89722 1.91149 1.92699 1.96670 Alpha virt. eigenvalues -- 1.97392 1.98148 1.99361 2.00766 2.04127 Alpha virt. eigenvalues -- 2.10363 2.18636 2.30182 2.37326 2.42874 Alpha virt. eigenvalues -- 2.67436 3.13467 3.24614 3.45927 3.49781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288554 0.406397 -0.078162 0.430860 0.392245 -0.048117 2 C 0.406397 5.545691 -0.035724 -0.078495 -0.049157 0.003904 3 C -0.078162 -0.035724 5.526991 0.399994 0.003823 -0.049172 4 C 0.430860 -0.078495 0.399994 5.296824 -0.048099 0.391932 5 H 0.392245 -0.049157 0.003823 -0.048099 0.469027 -0.001209 6 H -0.048117 0.003904 -0.049172 0.391932 -0.001209 0.470387 7 C -0.028873 0.058583 -0.011803 -0.023351 0.001714 0.000036 8 H -0.003135 -0.003864 0.000538 -0.000425 0.000699 -0.000014 9 C -0.025801 -0.012516 0.070764 -0.030289 0.000087 0.001655 10 H -0.000232 0.000818 -0.005660 -0.003348 -0.000008 0.000700 11 H 0.002626 -0.000096 0.393063 -0.034658 -0.000047 -0.002745 12 H -0.033572 0.392270 -0.000075 0.002611 -0.002709 -0.000047 13 C 0.003892 -0.062575 0.183811 -0.107132 -0.000157 0.003330 14 H -0.000074 0.002197 -0.036603 0.002722 0.000001 -0.000033 15 H 0.000427 0.004879 -0.081672 -0.003770 -0.000006 -0.000019 16 C -0.107259 0.183766 -0.062019 0.004250 0.003291 -0.000167 17 H 0.002596 -0.035390 0.002165 -0.000079 -0.000032 0.000001 18 H -0.003718 -0.081061 0.004883 0.000390 -0.000018 -0.000006 19 C -0.001234 -0.012354 0.000794 -0.000019 -0.000065 0.000010 20 C 0.000216 0.001709 -0.009831 -0.000436 0.000009 -0.000042 21 O 0.000009 -0.001531 -0.000288 0.000002 0.000000 0.000000 22 O 0.000000 -0.000323 -0.000002 0.000000 0.000000 0.000000 23 O 0.000000 -0.000003 -0.000102 0.000004 0.000000 0.000000 7 8 9 10 11 12 1 C -0.028873 -0.003135 -0.025801 -0.000232 0.002626 -0.033572 2 C 0.058583 -0.003864 -0.012516 0.000818 -0.000096 0.392270 3 C -0.011803 0.000538 0.070764 -0.005660 0.393063 -0.000075 4 C -0.023351 -0.000425 -0.030289 -0.003348 -0.034658 0.002611 5 H 0.001714 0.000699 0.000087 -0.000008 -0.000047 -0.002709 6 H 0.000036 -0.000014 0.001655 0.000700 -0.002745 -0.000047 7 C 6.103167 0.395187 0.057172 -0.073874 0.000166 -0.008201 8 H 0.395187 0.430809 -0.063478 -0.004695 -0.000008 -0.000095 9 C 0.057172 -0.063478 5.985505 0.416497 -0.007883 -0.000007 10 H -0.073874 -0.004695 0.416497 0.403385 -0.000150 -0.000009 11 H 0.000166 -0.000008 -0.007883 -0.000150 0.425595 0.000003 12 H -0.008201 -0.000095 -0.000007 -0.000009 0.000003 0.424819 13 C 0.001079 -0.000042 -0.031733 0.000340 -0.041346 0.002626 14 H 0.000763 -0.000010 -0.003796 0.000013 -0.001635 -0.000036 15 H -0.000086 0.000002 0.002362 0.000001 -0.001605 -0.000031 16 C -0.036269 0.000418 -0.000976 -0.000033 0.002654 -0.041366 17 H -0.002783 0.000000 0.000959 -0.000010 -0.000036 -0.001551 18 H 0.002227 0.000006 -0.000102 0.000002 -0.000031 -0.001663 19 C 0.124757 -0.038092 -0.067736 0.004898 -0.000011 0.000382 20 C -0.105031 0.005867 0.158748 -0.021061 0.000244 -0.000012 21 O -0.077360 0.001880 -0.083232 0.000748 0.000009 0.000011 22 O -0.058607 0.000950 0.001962 0.000007 0.000000 0.000205 23 O 0.002654 -0.000007 -0.052226 -0.000968 0.000275 0.000000 13 14 15 16 17 18 1 C 0.003892 -0.000074 0.000427 -0.107259 0.002596 -0.003718 2 C -0.062575 0.002197 0.004879 0.183766 -0.035390 -0.081061 3 C 0.183811 -0.036603 -0.081672 -0.062019 0.002165 0.004883 4 C -0.107132 0.002722 -0.003770 0.004250 -0.000079 0.000390 5 H -0.000157 0.000001 -0.000006 0.003291 -0.000032 -0.000018 6 H 0.003330 -0.000033 -0.000019 -0.000167 0.000001 -0.000006 7 C 0.001079 0.000763 -0.000086 -0.036269 -0.002783 0.002227 8 H -0.000042 -0.000010 0.000002 0.000418 0.000000 0.000006 9 C -0.031733 -0.003796 0.002362 -0.000976 0.000959 -0.000102 10 H 0.000340 0.000013 0.000001 -0.000033 -0.000010 0.000002 11 H -0.041346 -0.001635 -0.001605 0.002654 -0.000036 -0.000031 12 H 0.002626 -0.000036 -0.000031 -0.041366 -0.001551 -0.001663 13 C 5.609225 0.392470 0.395369 0.204910 -0.036899 -0.043085 14 H 0.392470 0.437337 -0.016577 -0.038164 -0.003613 0.001595 15 H 0.395369 -0.016577 0.491128 -0.042746 0.001548 -0.007574 16 C 0.204910 -0.038164 -0.042746 5.613648 0.387725 0.392062 17 H -0.036899 -0.003613 0.001548 0.387725 0.427827 -0.015543 18 H -0.043085 0.001595 -0.007574 0.392062 -0.015543 0.494993 19 C 0.001564 0.000005 0.000011 -0.009108 -0.004555 0.000047 20 C -0.017775 -0.002081 -0.000014 0.001977 -0.000528 0.000021 21 O -0.000508 0.002817 0.000067 -0.002592 0.008114 0.000137 22 O 0.000003 0.000000 0.000000 -0.000047 -0.000077 -0.000001 23 O -0.000457 -0.000080 -0.000003 0.000011 0.000001 0.000000 19 20 21 22 23 1 C -0.001234 0.000216 0.000009 0.000000 0.000000 2 C -0.012354 0.001709 -0.001531 -0.000323 -0.000003 3 C 0.000794 -0.009831 -0.000288 -0.000002 -0.000102 4 C -0.000019 -0.000436 0.000002 0.000000 0.000004 5 H -0.000065 0.000009 0.000000 0.000000 0.000000 6 H 0.000010 -0.000042 0.000000 0.000000 0.000000 7 C 0.124757 -0.105031 -0.077360 -0.058607 0.002654 8 H -0.038092 0.005867 0.001880 0.000950 -0.000007 9 C -0.067736 0.158748 -0.083232 0.001962 -0.052226 10 H 0.004898 -0.021061 0.000748 0.000007 -0.000968 11 H -0.000011 0.000244 0.000009 0.000000 0.000275 12 H 0.000382 -0.000012 0.000011 0.000205 0.000000 13 C 0.001564 -0.017775 -0.000508 0.000003 -0.000457 14 H 0.000005 -0.002081 0.002817 0.000000 -0.000080 15 H 0.000011 -0.000014 0.000067 0.000000 -0.000003 16 C -0.009108 0.001977 -0.002592 -0.000047 0.000011 17 H -0.004555 -0.000528 0.008114 -0.000077 0.000001 18 H 0.000047 0.000021 0.000137 -0.000001 0.000000 19 C 4.808845 -0.093568 0.202576 0.424882 -0.000116 20 C -0.093568 4.798605 0.216511 -0.000505 0.416786 21 O 0.202576 0.216511 8.300545 -0.009474 -0.010172 22 O 0.424882 -0.000505 -0.009474 8.122244 0.000000 23 O -0.000116 0.416786 -0.010172 0.000000 8.135259 Mulliken charges: 1 1 C -0.197646 2 C -0.227126 3 C -0.215712 4 C -0.199490 5 H 0.230611 6 H 0.229615 7 C -0.321267 8 H 0.277509 9 C -0.315936 10 H 0.282640 11 H 0.265615 12 H 0.266445 13 C -0.456909 14 H 0.262780 15 H 0.258308 16 C -0.453967 17 H 0.270160 18 H 0.256438 19 C 0.658086 20 C 0.650190 21 O -0.548271 22 O -0.481218 23 O -0.490855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032965 2 C 0.039319 3 C 0.049903 4 C 0.030125 7 C -0.043758 9 C -0.033296 13 C 0.064180 16 C 0.072631 19 C 0.658086 20 C 0.650190 21 O -0.548271 22 O -0.481218 23 O -0.490855 APT charges: 1 1 C -0.389757 2 C -0.554232 3 C -0.567845 4 C -0.390959 5 H 0.411783 6 H 0.412847 7 C -0.428760 8 H 0.588167 9 C -0.508831 10 H 0.616201 11 H 0.681710 12 H 0.665039 13 C -1.062491 14 H 0.419245 15 H 0.582885 16 C -1.032634 17 H 0.417585 18 H 0.574919 19 C 0.061186 20 C 0.061118 21 O -0.683240 22 O 0.088570 23 O 0.037493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022026 2 C 0.110808 3 C 0.113865 4 C 0.021889 7 C 0.159407 9 C 0.107370 13 C -0.060361 16 C -0.040130 19 C 0.061186 20 C 0.061118 21 O -0.683240 22 O 0.088570 23 O 0.037493 Electronic spatial extent (au): = 1983.1746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9580 Y= -0.5715 Z= -1.2840 Tot= 6.1216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0445 YY= -88.4008 ZZ= -70.8791 XY= -0.8506 XZ= -1.9103 YZ= -0.3957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6030 YY= -3.9593 ZZ= 13.5624 XY= -0.8506 XZ= -1.9103 YZ= -0.3957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6360 YYY= -8.2348 ZZZ= -12.0130 XYY= -39.9075 XXY= 8.6144 XXZ= -0.7642 XZZ= 0.0989 YZZ= -0.8885 YYZ= 8.6011 XYZ= -0.6785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1430.1330 YYYY= -946.0366 ZZZZ= -404.8376 XXXY= 5.9237 XXXZ= -15.3500 YYYX= -16.6444 YYYZ= -0.0303 ZZZX= 4.8061 ZZZY= 0.1171 XXYY= -442.2336 XXZZ= -274.5309 YYZZ= -207.7809 XXYZ= -1.3814 YYXZ= 8.5180 ZZXY= 0.2556 N-N= 7.967868727753D+02 E-N=-3.008238993705D+03 KE= 6.020169126195D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.832 -3.007 141.869 5.378 -1.801 83.083 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 0.023377559 0.079073025 -0.050227386 2 6 -0.053337681 -0.033746889 -0.035468229 3 6 -0.059398619 -0.008100145 -0.039629732 4 6 0.069537826 -0.046875204 -0.050521887 5 1 -0.003250315 -0.004749896 0.039920867 6 1 -0.005820818 0.001507877 0.040024837 7 6 0.009910861 -0.169417392 -0.048196460 8 1 0.007561285 -0.010562960 0.038506684 9 6 -0.026634006 0.125849879 -0.006272938 10 1 0.010523316 0.022716531 0.038703909 11 1 0.019041069 -0.025180397 -0.013866209 12 1 -0.001952751 0.031111382 -0.013639032 13 6 0.008197960 0.029418781 0.055347658 14 1 -0.024398561 -0.014141863 -0.001817086 15 1 0.027526131 -0.006457968 -0.000898658 16 6 0.026451075 -0.019108261 0.056371459 17 1 -0.029670728 -0.003829358 -0.002172587 18 1 0.016124955 0.022293699 -0.001163559 19 6 0.096496343 -0.046661206 -0.083205351 20 6 0.017962658 0.139297073 -0.057108092 21 8 -0.026617104 -0.000636256 -0.064471388 22 8 -0.102285495 0.137208524 0.122936664 23 8 0.000655042 -0.199008979 0.076846516 ------------------------------------------------------------------- Cartesian Forces: Max 0.199008979 RMS 0.058245378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.212075301 RMS 0.030253563 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 --- -0.06639 -0.00031 0.00306 0.00572 0.00671 Eigenvalues --- 0.01057 0.01493 0.01674 0.01817 0.02342 Eigenvalues --- 0.02510 0.02587 0.02789 0.02962 0.03237 Eigenvalues --- 0.03508 0.03658 0.04009 0.04411 0.04533 Eigenvalues --- 0.04638 0.04699 0.05340 0.05604 0.05623 Eigenvalues --- 0.06487 0.06991 0.07615 0.08396 0.09143 Eigenvalues --- 0.09371 0.09566 0.09848 0.10550 0.11259 Eigenvalues --- 0.11531 0.12281 0.13402 0.14295 0.15553 Eigenvalues --- 0.16982 0.17311 0.21259 0.21366 0.25993 Eigenvalues --- 0.27297 0.27750 0.29007 0.29366 0.29736 Eigenvalues --- 0.29978 0.30058 0.30108 0.30221 0.30321 Eigenvalues --- 0.30399 0.30930 0.31589 0.32809 0.34861 Eigenvalues --- 0.36835 0.41821 0.72255 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 -0.59236 -0.56142 -0.24878 0.17058 0.16798 D60 R13 D58 D73 D33 1 -0.11425 0.10451 0.10208 0.09580 -0.09169 RFO step: Lambda0=6.790454585D-03 Lambda=-3.27009839D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.02850304 RMS(Int)= 0.00049334 Iteration 2 RMS(Cart)= 0.00066286 RMS(Int)= 0.00013601 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00013600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 -0.03342 0.00000 -0.02158 -0.02146 2.72157 R2 2.87795 -0.05153 0.00000 -0.00773 -0.00770 2.87025 R3 2.11616 -0.02880 0.00000 -0.01113 -0.01113 2.10502 R4 4.15740 -0.01537 0.00000 -0.07124 -0.07124 4.08616 R5 2.11840 -0.02992 0.00000 -0.01107 -0.01107 2.10733 R6 2.74301 0.03952 0.00000 0.01922 0.01914 2.76215 R7 2.74303 -0.03007 0.00000 -0.03592 -0.03601 2.70702 R8 4.15740 -0.01805 0.00000 0.14765 0.14767 4.30507 R9 2.11842 -0.03015 0.00000 -0.01231 -0.01231 2.10611 R10 2.74299 0.03805 0.00000 0.00930 0.00933 2.75232 R11 2.11615 -0.02869 0.00000 -0.01204 -0.01204 2.10411 R12 2.11615 -0.02880 0.00000 -0.01243 -0.01243 2.10371 R13 2.44511 0.10858 0.00000 0.01744 0.01753 2.46264 R14 2.72640 -0.01131 0.00000 0.02271 0.02279 2.74919 R15 2.11615 -0.03361 0.00000 -0.01521 -0.01521 2.10094 R16 2.84764 -0.02093 0.00000 -0.02242 -0.02247 2.82516 R17 2.11617 -0.02779 0.00000 -0.01120 -0.01120 2.10496 R18 2.11615 -0.01693 0.00000 -0.00626 -0.00626 2.10989 R19 2.87796 -0.00486 0.00000 0.00043 0.00037 2.87833 R20 2.11616 -0.02967 0.00000 -0.01090 -0.01090 2.10527 R21 2.11615 -0.01674 0.00000 -0.00943 -0.00943 2.10672 R22 2.98064 -0.05112 0.00000 -0.06447 -0.06443 2.91621 R23 2.70231 -0.20933 0.00000 -0.15743 -0.15743 2.54488 R24 2.92908 -0.05538 0.00000 -0.00351 -0.00361 2.92546 R25 2.70231 -0.21208 0.00000 -0.13861 -0.13861 2.56370 A1 2.02222 0.01115 0.00000 0.00641 0.00658 2.02880 A2 2.00794 0.00409 0.00000 0.00585 0.00576 2.01370 A3 1.92433 0.00255 0.00000 0.00111 0.00095 1.92528 A4 1.68237 -0.01696 0.00000 0.00866 0.00878 1.69114 A5 2.02231 0.01586 0.00000 0.00496 0.00485 2.02716 A6 2.05638 -0.00294 0.00000 -0.00683 -0.00711 2.04927 A7 1.91767 -0.01219 0.00000 -0.01263 -0.01255 1.90512 A8 1.68237 0.02881 0.00000 0.02397 0.02397 1.70634 A9 2.02234 -0.01285 0.00000 -0.01068 -0.01058 2.01176 A10 1.68237 -0.01549 0.00000 -0.01452 -0.01436 1.66802 A11 2.02233 0.01539 0.00000 0.00896 0.00875 2.03108 A12 2.05634 -0.00417 0.00000 0.01521 0.01484 2.07118 A13 1.91768 -0.01434 0.00000 -0.00387 -0.00386 1.91382 A14 1.68243 0.02996 0.00000 -0.02118 -0.02108 1.66135 A15 2.02231 -0.01153 0.00000 0.00107 0.00071 2.02301 A16 2.02243 0.01488 0.00000 0.00392 0.00384 2.02627 A17 1.92433 0.00120 0.00000 0.00138 0.00135 1.92568 A18 2.00776 0.00287 0.00000 0.00607 0.00603 2.01379 A19 1.91071 -0.01686 0.00000 -0.01620 -0.01638 1.89433 A20 1.91766 -0.01221 0.00000 0.02308 0.02321 1.94087 A21 1.69310 0.02958 0.00000 0.01440 0.01472 1.70782 A22 1.92416 0.02554 0.00000 0.00989 0.00985 1.93401 A23 1.93849 0.01006 0.00000 0.00395 0.00394 1.94243 A24 2.06394 -0.03793 0.00000 -0.03427 -0.03436 2.02958 A25 1.91767 -0.01648 0.00000 -0.03606 -0.03624 1.88142 A26 1.91063 -0.01263 0.00000 -0.01181 -0.01169 1.89894 A27 1.71431 0.02070 0.00000 0.00610 0.00624 1.72055 A28 1.92450 0.01982 0.00000 0.01587 0.01539 1.93989 A29 1.85462 -0.00997 0.00000 0.01025 0.01025 1.86487 A30 2.12706 -0.00451 0.00000 0.00797 0.00767 2.13473 A31 2.00791 -0.00511 0.00000 -0.00306 -0.00307 2.00485 A32 1.68956 0.02119 0.00000 0.00877 0.00885 1.69841 A33 2.02224 -0.01013 0.00000 -0.00440 -0.00453 2.01771 A34 1.87565 -0.00563 0.00000 -0.00373 -0.00374 1.87191 A35 1.92434 0.01088 0.00000 0.00843 0.00850 1.93284 A36 1.92436 -0.01138 0.00000 -0.00705 -0.00703 1.91733 A37 2.02242 -0.00769 0.00000 -0.00380 -0.00408 2.01834 A38 2.00776 -0.00462 0.00000 -0.00348 -0.00332 2.00444 A39 1.68955 0.01923 0.00000 0.01284 0.01286 1.70240 A40 1.92436 0.00823 0.00000 0.00236 0.00239 1.92675 A41 1.92433 -0.01036 0.00000 -0.00522 -0.00510 1.91923 A42 1.87561 -0.00476 0.00000 -0.00194 -0.00197 1.87364 A43 1.73796 0.01371 0.00000 0.01537 0.01542 1.75338 A44 2.18264 0.02292 0.00000 0.00876 0.00878 2.19142 A45 2.30416 -0.03326 0.00000 -0.01967 -0.01982 2.28434 A46 1.82334 0.00922 0.00000 0.00030 0.00025 1.82359 A47 2.14554 0.02533 0.00000 0.03345 0.03348 2.17903 A48 2.29717 -0.03357 0.00000 -0.03263 -0.03266 2.26451 A49 1.75738 0.03035 0.00000 0.00847 0.00826 1.76564 D1 -1.12186 -0.02095 0.00000 -0.02752 -0.02749 -1.14935 D2 3.14103 -0.00235 0.00000 -0.01968 -0.01979 3.12124 D3 0.63583 0.00210 0.00000 0.00343 0.00340 0.63923 D4 1.15816 -0.00132 0.00000 -0.01314 -0.01303 1.14513 D5 -0.86214 0.01728 0.00000 -0.00530 -0.00534 -0.86747 D6 2.91585 0.02173 0.00000 0.01781 0.01785 2.93370 D7 0.00103 -0.00008 0.00000 -0.00294 -0.00286 -0.00183 D8 2.32008 0.01953 0.00000 0.01107 0.01111 2.33119 D9 -2.31809 -0.01927 0.00000 -0.01874 -0.01871 -2.33680 D10 0.00096 0.00034 0.00000 -0.00473 -0.00474 -0.00377 D11 -1.07758 -0.01027 0.00000 -0.01677 -0.01660 -1.09417 D12 1.03788 0.00286 0.00000 -0.00024 -0.00028 1.03760 D13 -3.09023 -0.02955 0.00000 -0.02269 -0.02241 -3.11264 D14 1.02534 -0.00497 0.00000 -0.01135 -0.01130 1.01405 D15 3.14080 0.00817 0.00000 0.00517 0.00502 -3.13736 D16 -0.98731 -0.02424 0.00000 -0.01727 -0.01711 -1.00442 D17 3.12829 -0.00952 0.00000 -0.01598 -0.01594 3.11235 D18 -1.03943 0.00362 0.00000 0.00054 0.00037 -1.03906 D19 1.11564 -0.02879 0.00000 -0.02190 -0.02176 1.09389 D20 -0.63686 0.00520 0.00000 -0.02159 -0.02164 -0.65850 D21 -2.91695 0.00547 0.00000 -0.01763 -0.01764 -2.93458 D22 1.39556 0.00174 0.00000 -0.02142 -0.02144 1.37412 D23 1.12083 0.00114 0.00000 0.00029 0.00022 1.12105 D24 -1.15926 0.00140 0.00000 0.00425 0.00422 -1.15504 D25 -3.12994 -0.00233 0.00000 0.00046 0.00041 -3.12953 D26 3.14113 -0.00063 0.00000 -0.00408 -0.00417 3.13696 D27 0.86105 -0.00036 0.00000 -0.00012 -0.00018 0.86087 D28 -1.10963 -0.00410 0.00000 -0.00391 -0.00398 -1.11361 D29 1.12074 0.02246 0.00000 -0.01259 -0.01264 1.10810 D30 -1.15931 0.00230 0.00000 -0.02504 -0.02508 -1.18439 D31 3.14106 0.00206 0.00000 -0.02250 -0.02260 3.11846 D32 0.86102 -0.01811 0.00000 -0.03494 -0.03505 0.82597 D33 -0.63701 -0.00247 0.00000 0.01663 0.01679 -0.62022 D34 -2.91706 -0.02264 0.00000 0.00419 0.00434 -2.91272 D35 -1.03943 0.00635 0.00000 0.00404 0.00388 -1.03555 D36 1.07641 0.01240 0.00000 -0.00666 -0.00649 1.06992 D37 -2.97111 0.01301 0.00000 0.00055 0.00045 -2.97066 D38 3.14080 0.00159 0.00000 0.00241 0.00231 -3.14008 D39 -1.02654 0.00764 0.00000 -0.00829 -0.00807 -1.03461 D40 1.20912 0.00825 0.00000 -0.00108 -0.00113 1.20800 D41 1.03785 0.00484 0.00000 0.01282 0.01279 1.05064 D42 -3.12949 0.01088 0.00000 0.00212 0.00241 -3.12708 D43 -0.89383 0.01150 0.00000 0.00933 0.00936 -0.88447 D44 2.91600 -0.00520 0.00000 -0.03636 -0.03650 2.87951 D45 -1.39640 -0.00154 0.00000 -0.03677 -0.03688 -1.43328 D46 0.63599 -0.00593 0.00000 -0.04142 -0.04153 0.59446 D47 1.15828 -0.00321 0.00000 -0.01108 -0.01101 1.14727 D48 3.12907 0.00046 0.00000 -0.01149 -0.01139 3.11767 D49 -1.12173 -0.00394 0.00000 -0.01614 -0.01604 -1.13777 D50 -0.86206 -0.00008 0.00000 0.00560 0.00557 -0.85650 D51 1.10872 0.00358 0.00000 0.00519 0.00518 1.11390 D52 3.14110 -0.00082 0.00000 0.00054 0.00053 -3.14155 D53 0.00106 -0.00377 0.00000 -0.00297 -0.00301 -0.00195 D54 -2.10644 0.00987 0.00000 0.02480 0.02492 -2.08152 D55 1.83889 0.00861 0.00000 -0.00586 -0.00603 1.83286 D56 2.10843 -0.01626 0.00000 -0.00190 -0.00177 2.10666 D57 0.00094 -0.00262 0.00000 0.02587 0.02615 0.02709 D58 -2.33693 -0.00387 0.00000 -0.00479 -0.00480 -2.34172 D59 -1.91829 -0.01090 0.00000 -0.01768 -0.01740 -1.93569 D60 2.25739 0.00275 0.00000 0.01009 0.01053 2.26792 D61 -0.08047 0.00149 0.00000 -0.02057 -0.02042 -0.10089 D62 -1.63153 -0.00058 0.00000 -0.00570 -0.00550 -1.63703 D63 1.83500 -0.00156 0.00000 -0.01332 -0.01335 1.82165 D64 2.66133 0.00103 0.00000 0.00428 0.00449 2.66583 D65 -0.15532 0.00005 0.00000 -0.00334 -0.00335 -0.15867 D66 0.41152 -0.01128 0.00000 0.01764 0.01758 0.42910 D67 -2.40513 -0.01225 0.00000 0.01002 0.00973 -2.39540 D68 1.68115 -0.00303 0.00000 -0.00983 -0.00978 1.67136 D69 -1.63755 -0.00240 0.00000 -0.00861 -0.00863 -1.64617 D70 -0.30112 0.00972 0.00000 0.02388 0.02410 -0.27702 D71 2.66338 0.01035 0.00000 0.02509 0.02525 2.68863 D72 -2.52324 -0.00515 0.00000 -0.01608 -0.01590 -2.53914 D73 0.44126 -0.00452 0.00000 -0.01486 -0.01475 0.42651 D74 0.00087 -0.00060 0.00000 0.04509 0.04496 0.04584 D75 2.31995 -0.00644 0.00000 0.03874 0.03863 2.35858 D76 -1.89498 -0.01362 0.00000 0.03458 0.03452 -1.86046 D77 -2.31823 0.00562 0.00000 0.04530 0.04525 -2.27298 D78 0.00085 -0.00022 0.00000 0.03895 0.03891 0.03976 D79 2.06910 -0.00741 0.00000 0.03479 0.03480 2.10391 D80 1.89665 0.01287 0.00000 0.04905 0.04899 1.94564 D81 -2.06745 0.00703 0.00000 0.04270 0.04266 -2.02480 D82 0.00080 -0.00015 0.00000 0.03854 0.03855 0.03935 D83 -0.53082 -0.00318 0.00000 -0.00764 -0.00776 -0.53858 D84 2.25132 0.01521 0.00000 0.00984 0.00955 2.26087 D85 0.51667 -0.00127 0.00000 -0.00657 -0.00675 0.50992 D86 -2.42582 -0.01131 0.00000 -0.01817 -0.01793 -2.44374 Item Value Threshold Converged? Maximum Force 0.212075 0.000450 NO RMS Force 0.030254 0.000300 NO Maximum Displacement 0.142226 0.001800 NO RMS Displacement 0.028413 0.001200 NO Predicted change in Energy=-8.422063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832323 0.657278 -0.018242 2 6 0 -1.425494 0.497510 0.245329 3 6 0 -2.406926 3.103972 0.307193 4 6 0 -3.364516 2.079478 0.014854 5 1 0 -3.213101 0.122802 -0.918344 6 1 0 -4.012898 2.270645 -0.869916 7 6 0 -0.712572 1.523967 -1.519232 8 1 0 -1.056489 0.963829 -2.417711 9 6 0 -1.136325 2.755898 -1.551399 10 1 0 -1.760709 2.941895 -2.452280 11 1 0 -2.787811 4.151370 0.310122 12 1 0 -1.040360 -0.549012 0.240555 13 6 0 -1.338754 2.812574 1.253441 14 1 0 -0.492104 3.536324 1.241619 15 1 0 -1.921296 2.999657 2.187371 16 6 0 -0.823422 1.379288 1.243551 17 1 0 0.290297 1.366979 1.268126 18 1 0 -1.181987 0.839607 2.150757 19 6 0 0.712798 1.338586 -1.294694 20 6 0 0.026795 3.623755 -1.192184 21 8 0 1.054151 2.652694 -0.561187 22 8 0 1.500968 0.462813 -1.946913 23 8 0 0.176846 4.916566 -1.575108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440195 0.000000 3 C 2.504632 2.785800 0.000000 4 C 1.518874 2.513075 1.432491 0.000000 5 H 1.113930 2.165659 3.322534 2.173100 0.000000 6 H 2.173029 3.329029 2.158510 1.113445 2.292432 7 C 2.738149 2.162301 2.950098 3.113650 2.928647 8 H 3.000834 2.728626 3.718735 3.533982 2.757970 9 C 3.103415 2.900373 2.278145 2.806337 3.412763 10 H 3.506047 3.655746 2.838760 3.066384 3.522738 11 H 3.509770 3.900102 1.114506 2.170832 4.233126 12 H 2.175602 1.115150 3.900800 3.515907 2.552486 13 C 2.914314 2.526526 1.456465 2.485003 3.932518 14 H 3.918262 3.331396 2.174080 3.446463 4.870461 15 H 3.343866 3.205945 1.944682 2.765763 4.426118 16 C 2.479738 1.461667 2.521664 2.908113 3.458773 17 H 3.450967 2.178538 3.348963 3.928869 4.313053 18 H 2.731558 1.951149 3.166474 3.295876 3.749482 19 C 3.829019 2.766111 3.926234 4.346070 4.127039 20 C 4.284002 3.734835 2.905392 3.916979 4.777927 21 O 4.402402 3.382887 3.596775 4.492774 4.973665 22 O 4.747104 3.656680 5.227653 5.489542 4.836942 23 O 5.442468 5.040787 3.674837 4.808149 5.907897 6 7 8 9 10 6 H 0.000000 7 C 3.445473 0.000000 8 H 3.583823 1.113237 0.000000 9 C 2.995757 1.303172 1.992080 0.000000 10 H 2.833162 1.994916 2.099968 1.111772 0.000000 11 H 2.535834 3.815285 4.538608 2.853070 3.185692 12 H 4.244949 2.738893 3.058648 3.760683 4.467292 13 C 3.457365 3.120949 4.120059 2.812706 3.731908 14 H 4.296104 3.423519 4.508542 2.970695 3.950644 15 H 3.775349 4.168642 5.108744 3.828054 4.642788 16 C 3.928614 2.768788 3.692122 3.131247 4.120608 17 H 4.889307 2.966438 3.944839 3.451676 4.530829 18 H 4.380227 3.762647 4.571879 4.168958 5.093376 19 C 4.835429 1.454807 2.128846 2.343913 3.166835 20 C 4.272456 2.250052 3.122599 1.495011 2.290839 21 O 5.090801 2.305034 3.279290 2.406107 3.403425 22 O 5.901770 2.491730 2.648255 3.517099 4.127927 23 O 5.005212 3.507693 4.225544 2.528530 2.902218 11 12 13 14 15 11 H 0.000000 12 H 5.015179 0.000000 13 C 2.186777 3.523526 0.000000 14 H 2.552693 4.241778 1.113899 0.000000 15 H 2.366719 4.142365 1.116504 1.795842 0.000000 16 C 3.523429 2.184354 1.523146 2.182334 2.172952 17 H 4.259737 2.549033 2.178019 2.306277 2.898585 18 H 4.115141 2.365838 2.173097 2.928268 2.283360 19 C 4.768800 2.998929 3.588105 3.565771 4.671443 20 C 3.233777 4.539113 2.916131 2.490039 3.950436 21 O 4.214959 3.909052 3.007396 2.534130 4.065493 22 O 6.090426 3.502450 4.881358 4.856494 5.936309 23 O 3.595665 5.886489 3.837253 3.207259 4.715187 16 17 18 19 20 16 C 0.000000 17 H 1.114059 0.000000 18 H 1.114831 1.795767 0.000000 19 C 2.967207 2.597568 3.963625 0.000000 20 C 3.419548 3.348970 4.515295 2.388118 0.000000 21 O 2.898952 2.362821 3.955027 1.543189 1.548088 22 O 4.052379 3.552424 4.912344 1.346692 3.568523 23 O 4.632247 4.549332 5.687714 3.628749 1.356652 21 22 23 21 O 0.000000 22 O 2.629726 0.000000 23 O 2.631124 4.661271 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 -2.249189 -1.004571 -0.712655 2 6 0 -1.233294 -1.447268 0.207202 3 6 0 -1.563823 1.307989 -0.037730 4 6 0 -2.426421 0.498092 -0.845208 5 1 0 -2.222194 -1.480998 -1.719198 6 1 0 -2.485766 0.787471 -1.918753 7 6 0 0.462334 -0.663192 -0.881658 8 1 0 0.514291 -1.172399 -1.870246 9 6 0 0.370780 0.628233 -1.030299 10 1 0 0.338672 0.906878 -2.106107 11 1 0 -1.674243 2.411485 -0.148311 12 1 0 -1.118198 -2.550876 0.318385 13 6 0 -1.203253 0.834513 1.291593 14 1 0 -0.340826 1.362336 1.758920 15 1 0 -2.125975 1.176182 1.819257 16 6 0 -1.054120 -0.674525 1.434897 17 1 0 -0.134004 -0.920574 2.012801 18 1 0 -1.921603 -1.090994 1.997812 19 6 0 1.508339 -1.136324 0.011921 20 6 0 1.340648 1.244354 -0.073843 21 8 0 1.689244 0.103482 0.912802 22 8 0 2.322903 -2.183170 -0.220846 23 8 0 1.920084 2.460647 -0.233192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1457605 0.8374589 0.6382911 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 801.4991464363 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= 3.67D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 -0.000464 0.000206 Ang= -0.14 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) = -605.377277479 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0049 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 0.020577107 0.076050093 -0.047081962 2 6 -0.048502548 -0.029461654 -0.027761498 3 6 -0.055409308 -0.007627632 -0.031719661 4 6 0.065748293 -0.043424362 -0.049251258 5 1 -0.003819431 -0.007111010 0.036963609 6 1 -0.007420267 0.001326748 0.037223546 7 6 0.004563257 -0.144740031 -0.040951744 8 1 0.005591766 -0.009755765 0.035335112 9 6 -0.019117678 0.101155003 -0.008041329 10 1 0.008342515 0.022025066 0.034921179 11 1 0.017619922 -0.021570078 -0.014121199 12 1 -0.001158089 0.027494409 -0.013847366 13 6 0.006348339 0.027238777 0.049233675 14 1 -0.021131083 -0.012580403 -0.001747157 15 1 0.025054182 -0.005323940 -0.001284957 16 6 0.022538956 -0.020082791 0.050311666 17 1 -0.025713889 -0.003076549 -0.003035920 18 1 0.014987635 0.019877350 -0.000426801 19 6 0.087076724 -0.038272811 -0.075381713 20 6 0.021520998 0.126584638 -0.051149734 21 8 -0.023402949 -0.000729744 -0.057196740 22 8 -0.091385791 0.121171078 0.109515571 23 8 -0.002908660 -0.179166393 0.069494682 ------------------------------------------------------------------- Cartesian Forces: Max 0.179166393 RMS 0.051818171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190672174 RMS 0.026958460 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 --- -0.06678 -0.01105 0.00360 0.00582 0.00780 Eigenvalues --- 0.01055 0.01494 0.01679 0.01817 0.02357 Eigenvalues --- 0.02510 0.02576 0.02811 0.02964 0.03246 Eigenvalues --- 0.03514 0.03660 0.04367 0.04532 0.04619 Eigenvalues --- 0.04651 0.05177 0.05347 0.05618 0.06157 Eigenvalues --- 0.06637 0.07535 0.08368 0.09093 0.09341 Eigenvalues --- 0.09444 0.09841 0.09896 0.11248 0.11327 Eigenvalues --- 0.11676 0.12287 0.13470 0.14492 0.15771 Eigenvalues --- 0.17306 0.17558 0.21252 0.21387 0.26236 Eigenvalues --- 0.27293 0.27744 0.29007 0.29365 0.29736 Eigenvalues --- 0.29977 0.30058 0.30108 0.30225 0.30314 Eigenvalues --- 0.30396 0.30932 0.31589 0.32798 0.34950 Eigenvalues --- 0.36830 0.41811 0.72205 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.60660 0.54658 0.24549 -0.17061 -0.16610 D60 D58 R13 D73 D33 1 0.11526 -0.10270 -0.10155 -0.09759 0.09450 RFO step: Lambda0=1.117403351D-02 Lambda=-2.66133294D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.02779049 RMS(Int)= 0.00060802 Iteration 2 RMS(Cart)= 0.00076065 RMS(Int)= 0.00011556 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00011555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72157 -0.02914 0.00000 -0.04401 -0.04404 2.67754 R2 2.87025 -0.04745 0.00000 0.00224 0.00231 2.87256 R3 2.10502 -0.02515 0.00000 -0.01261 -0.01261 2.09241 R4 4.08616 -0.01393 0.00000 0.15712 0.15712 4.24327 R5 2.10733 -0.02614 0.00000 -0.01263 -0.01263 2.09470 R6 2.76215 0.03407 0.00000 0.01086 0.01079 2.77294 R7 2.70702 -0.02601 0.00000 -0.03014 -0.03005 2.67697 R8 4.30507 -0.01518 0.00000 -0.01760 -0.01752 4.28755 R9 2.10611 -0.02633 0.00000 -0.01191 -0.01191 2.09420 R10 2.75232 0.03294 0.00000 0.01777 0.01768 2.77000 R11 2.10411 -0.02503 0.00000 -0.01181 -0.01181 2.09230 R12 2.10371 -0.02534 0.00000 -0.01378 -0.01378 2.08994 R13 2.46264 0.09041 0.00000 0.01200 0.01209 2.47473 R14 2.74919 -0.00711 0.00000 -0.00746 -0.00742 2.74177 R15 2.10094 -0.02930 0.00000 -0.01450 -0.01450 2.08644 R16 2.82516 -0.01631 0.00000 0.01269 0.01263 2.83780 R17 2.10496 -0.02422 0.00000 -0.01141 -0.01141 2.09356 R18 2.10989 -0.01504 0.00000 -0.00966 -0.00966 2.10022 R19 2.87833 -0.00397 0.00000 0.00058 0.00040 2.87873 R20 2.10527 -0.02574 0.00000 -0.01215 -0.01215 2.09312 R21 2.10672 -0.01479 0.00000 -0.00693 -0.00693 2.09980 R22 2.91621 -0.04653 0.00000 0.00265 0.00267 2.91888 R23 2.54488 -0.18532 0.00000 -0.16357 -0.16357 2.38131 R24 2.92546 -0.05136 0.00000 -0.06534 -0.06533 2.86013 R25 2.56370 -0.19067 0.00000 -0.14136 -0.14136 2.42235 A1 2.02880 0.00983 0.00000 0.00319 0.00309 2.03189 A2 2.01370 0.00406 0.00000 0.00842 0.00839 2.02209 A3 1.92528 0.00241 0.00000 0.00066 0.00061 1.92588 A4 1.69114 -0.01492 0.00000 -0.01599 -0.01590 1.67524 A5 2.02716 0.01398 0.00000 0.01161 0.01137 2.03853 A6 2.04927 -0.00173 0.00000 0.01623 0.01595 2.06522 A7 1.90512 -0.01068 0.00000 -0.00799 -0.00795 1.89717 A8 1.70634 0.02460 0.00000 -0.01705 -0.01693 1.68941 A9 2.01176 -0.01154 0.00000 -0.00088 -0.00134 2.01041 A10 1.66802 -0.01340 0.00000 0.00365 0.00369 1.67171 A11 2.03108 0.01368 0.00000 0.00684 0.00683 2.03791 A12 2.07118 -0.00294 0.00000 -0.00303 -0.00318 2.06800 A13 1.91382 -0.01295 0.00000 -0.01543 -0.01539 1.89843 A14 1.66135 0.02556 0.00000 0.02038 0.02044 1.68178 A15 2.02301 -0.01045 0.00000 -0.00888 -0.00881 2.01420 A16 2.02627 0.01292 0.00000 0.00722 0.00725 2.03352 A17 1.92568 0.00132 0.00000 -0.00050 -0.00062 1.92507 A18 2.01379 0.00313 0.00000 0.00780 0.00773 2.02151 A19 1.89433 -0.01584 0.00000 -0.01048 -0.01035 1.88398 A20 1.94087 -0.01020 0.00000 -0.02992 -0.02999 1.91088 A21 1.70782 0.02596 0.00000 0.00093 0.00068 1.70850 A22 1.93401 0.02307 0.00000 0.01962 0.01928 1.95329 A23 1.94243 0.01008 0.00000 0.01999 0.01987 1.96230 A24 2.02958 -0.03416 0.00000 -0.00504 -0.00526 2.02433 A25 1.88142 -0.01425 0.00000 0.01409 0.01418 1.89561 A26 1.89894 -0.01177 0.00000 -0.01215 -0.01227 1.88668 A27 1.72055 0.01775 0.00000 -0.00293 -0.00296 1.71760 A28 1.93989 0.01753 0.00000 0.00970 0.00969 1.94958 A29 1.86487 -0.00817 0.00000 -0.00943 -0.00937 1.85550 A30 2.13473 -0.00393 0.00000 0.00152 0.00152 2.13625 A31 2.00485 -0.00498 0.00000 -0.00304 -0.00288 2.00197 A32 1.69841 0.01967 0.00000 0.01184 0.01182 1.71024 A33 2.01771 -0.00940 0.00000 -0.00367 -0.00389 2.01382 A34 1.87191 -0.00508 0.00000 -0.00273 -0.00275 1.86915 A35 1.93284 0.00999 0.00000 0.00404 0.00405 1.93688 A36 1.91733 -0.01017 0.00000 -0.00623 -0.00611 1.91122 A37 2.01834 -0.00724 0.00000 -0.00275 -0.00293 2.01541 A38 2.00444 -0.00421 0.00000 -0.00293 -0.00293 2.00151 A39 1.70240 0.01749 0.00000 0.00836 0.00848 1.71088 A40 1.92675 0.00732 0.00000 0.00758 0.00768 1.93443 A41 1.91923 -0.00895 0.00000 -0.00770 -0.00768 1.91156 A42 1.87364 -0.00425 0.00000 -0.00366 -0.00367 1.86997 A43 1.75338 0.01244 0.00000 0.00055 0.00062 1.75400 A44 2.19142 0.02371 0.00000 0.04111 0.04115 2.23257 A45 2.28434 -0.03240 0.00000 -0.03665 -0.03690 2.24744 A46 1.82359 0.00750 0.00000 0.00910 0.00907 1.83266 A47 2.17903 0.02583 0.00000 0.01213 0.01215 2.19117 A48 2.26451 -0.03227 0.00000 -0.02018 -0.02020 2.24431 A49 1.76564 0.02665 0.00000 0.01157 0.01152 1.77716 D1 -1.14935 -0.01793 0.00000 0.00578 0.00584 -1.14351 D2 3.12124 -0.00157 0.00000 0.02050 0.02068 -3.14127 D3 0.63923 0.00167 0.00000 -0.01890 -0.01906 0.62016 D4 1.14513 0.00068 0.00000 0.01927 0.01931 1.16444 D5 -0.86747 0.01705 0.00000 0.03399 0.03416 -0.83332 D6 2.93370 0.02028 0.00000 -0.00541 -0.00559 2.92811 D7 -0.00183 -0.00014 0.00000 0.00103 0.00098 -0.00086 D8 2.33119 0.01853 0.00000 0.01916 0.01912 2.35032 D9 -2.33680 -0.01838 0.00000 -0.01531 -0.01531 -2.35212 D10 -0.00377 0.00029 0.00000 0.00281 0.00283 -0.00094 D11 -1.09417 -0.00927 0.00000 0.00453 0.00442 -1.08976 D12 1.03760 0.00243 0.00000 0.00289 0.00291 1.04051 D13 -3.11264 -0.02676 0.00000 -0.01458 -0.01445 -3.12709 D14 1.01405 -0.00452 0.00000 0.00707 0.00693 1.02098 D15 -3.13736 0.00718 0.00000 0.00543 0.00542 -3.13194 D16 -1.00442 -0.02201 0.00000 -0.01204 -0.01194 -1.01636 D17 3.11235 -0.00942 0.00000 -0.00500 -0.00524 3.10711 D18 -1.03906 0.00228 0.00000 -0.00664 -0.00675 -1.04581 D19 1.09389 -0.02691 0.00000 -0.02411 -0.02411 1.06978 D20 -0.65850 0.00483 0.00000 0.04155 0.04167 -0.61683 D21 -2.93458 0.00550 0.00000 0.03594 0.03610 -2.89849 D22 1.37412 0.00205 0.00000 0.03648 0.03660 1.41072 D23 1.12105 0.00094 0.00000 0.01762 0.01749 1.13853 D24 -1.15504 0.00161 0.00000 0.01201 0.01192 -1.14312 D25 -3.12953 -0.00184 0.00000 0.01255 0.01243 -3.11710 D26 3.13696 -0.00141 0.00000 -0.00207 -0.00204 3.13491 D27 0.86087 -0.00074 0.00000 -0.00768 -0.00761 0.85326 D28 -1.11361 -0.00419 0.00000 -0.00714 -0.00711 -1.12072 D29 1.10810 0.01946 0.00000 0.02789 0.02795 1.13605 D30 -1.18439 0.00034 0.00000 0.01264 0.01260 -1.17178 D31 3.11846 0.00105 0.00000 0.01438 0.01448 3.13295 D32 0.82597 -0.01806 0.00000 -0.00087 -0.00086 0.82512 D33 -0.62022 -0.00189 0.00000 0.00284 0.00285 -0.61737 D34 -2.91272 -0.02100 0.00000 -0.01241 -0.01249 -2.92520 D35 -1.03555 0.00593 0.00000 0.00369 0.00374 -1.03181 D36 1.06992 0.01189 0.00000 0.01663 0.01658 1.08650 D37 -2.97066 0.01175 0.00000 0.01112 0.01114 -2.95951 D38 -3.14008 0.00127 0.00000 -0.00062 -0.00057 -3.14065 D39 -1.03461 0.00724 0.00000 0.01232 0.01226 -1.02235 D40 1.20800 0.00709 0.00000 0.00681 0.00683 1.21483 D41 1.05064 0.00498 0.00000 0.00452 0.00464 1.05528 D42 -3.12708 0.01094 0.00000 0.01746 0.01748 -3.10960 D43 -0.88447 0.01080 0.00000 0.01195 0.01204 -0.87243 D44 2.87951 -0.00518 0.00000 0.01289 0.01295 2.89245 D45 -1.43328 -0.00173 0.00000 0.01532 0.01539 -1.41789 D46 0.59446 -0.00545 0.00000 0.01370 0.01380 0.60826 D47 1.14727 -0.00371 0.00000 -0.00237 -0.00235 1.14493 D48 3.11767 -0.00027 0.00000 0.00006 0.00010 3.11777 D49 -1.13777 -0.00399 0.00000 -0.00156 -0.00149 -1.13927 D50 -0.85650 -0.00008 0.00000 0.00662 0.00665 -0.84985 D51 1.11390 0.00337 0.00000 0.00905 0.00910 1.12300 D52 -3.14155 -0.00036 0.00000 0.00744 0.00751 -3.13404 D53 -0.00195 -0.00382 0.00000 -0.00238 -0.00221 -0.00415 D54 -2.08152 0.00918 0.00000 -0.00198 -0.00188 -2.08340 D55 1.83286 0.00703 0.00000 -0.00394 -0.00385 1.82901 D56 2.10666 -0.01510 0.00000 -0.02250 -0.02262 2.08404 D57 0.02709 -0.00210 0.00000 -0.02210 -0.02230 0.00479 D58 -2.34172 -0.00425 0.00000 -0.02406 -0.02427 -2.36599 D59 -1.93569 -0.00926 0.00000 0.01970 0.01973 -1.91596 D60 2.26792 0.00375 0.00000 0.02010 0.02005 2.28797 D61 -0.10089 0.00160 0.00000 0.01814 0.01808 -0.08281 D62 -1.63703 0.00046 0.00000 0.01227 0.01233 -1.62470 D63 1.82165 -0.00254 0.00000 0.00790 0.00774 1.82939 D64 2.66583 0.00239 0.00000 0.01717 0.01721 2.68303 D65 -0.15867 -0.00060 0.00000 0.01279 0.01261 -0.14606 D66 0.42910 -0.00967 0.00000 -0.02497 -0.02498 0.40412 D67 -2.39540 -0.01266 0.00000 -0.02934 -0.02958 -2.42498 D68 1.67136 -0.00277 0.00000 0.00012 0.00023 1.67159 D69 -1.64617 -0.00111 0.00000 0.00339 0.00352 -1.64266 D70 -0.27702 0.00812 0.00000 -0.01133 -0.01134 -0.28836 D71 2.68863 0.00978 0.00000 -0.00807 -0.00804 2.68058 D72 -2.53914 -0.00575 0.00000 -0.01715 -0.01718 -2.55631 D73 0.42651 -0.00409 0.00000 -0.01388 -0.01388 0.41262 D74 0.04584 -0.00093 0.00000 -0.04046 -0.04033 0.00551 D75 2.35858 -0.00665 0.00000 -0.03981 -0.03975 2.31883 D76 -1.86046 -0.01292 0.00000 -0.04441 -0.04434 -1.90481 D77 -2.27298 0.00538 0.00000 -0.03654 -0.03642 -2.30940 D78 0.03976 -0.00034 0.00000 -0.03588 -0.03584 0.00392 D79 2.10391 -0.00661 0.00000 -0.04049 -0.04044 2.06347 D80 1.94564 0.01186 0.00000 -0.03176 -0.03169 1.91396 D81 -2.02480 0.00614 0.00000 -0.03110 -0.03111 -2.05591 D82 0.03935 -0.00014 0.00000 -0.03571 -0.03571 0.00364 D83 -0.53858 -0.00381 0.00000 0.00772 0.00787 -0.53070 D84 2.26087 0.01546 0.00000 0.03423 0.03369 2.29457 D85 0.50992 -0.00100 0.00000 0.00020 0.00017 0.51008 D86 -2.44374 -0.01130 0.00000 -0.00809 -0.00796 -2.45170 Item Value Threshold Converged? Maximum Force 0.190672 0.000450 NO RMS Force 0.026958 0.000300 NO Maximum Displacement 0.168058 0.001800 NO RMS Displacement 0.027669 0.001200 NO Predicted change in Energy=-7.508877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833416 0.655225 -0.004156 2 6 0 -1.455597 0.479346 0.275596 3 6 0 -2.398483 3.097567 0.288536 4 6 0 -3.347678 2.085671 0.002491 5 1 0 -3.220069 0.111236 -0.887665 6 1 0 -3.993857 2.265620 -0.878391 7 6 0 -0.707571 1.526875 -1.564283 8 1 0 -1.062068 0.961443 -2.446178 9 6 0 -1.140487 2.762809 -1.569736 10 1 0 -1.770306 2.970920 -2.452375 11 1 0 -2.767117 4.142658 0.286137 12 1 0 -1.073780 -0.561278 0.272073 13 6 0 -1.337474 2.807203 1.257340 14 1 0 -0.497270 3.529287 1.254137 15 1 0 -1.921410 2.989543 2.185220 16 6 0 -0.823948 1.373016 1.253129 17 1 0 0.283464 1.351096 1.251794 18 1 0 -1.160636 0.855303 2.176871 19 6 0 0.713420 1.352081 -1.329137 20 6 0 0.033353 3.622527 -1.198146 21 8 0 1.040813 2.669410 -0.592074 22 8 0 1.500412 0.551745 -1.901889 23 8 0 0.194474 4.849173 -1.533582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416891 0.000000 3 C 2.497973 2.782855 0.000000 4 C 1.520094 2.496966 1.416589 0.000000 5 H 1.107255 2.145237 3.313099 2.169576 0.000000 6 H 2.168936 3.311378 2.144544 1.107196 2.289150 7 C 2.777227 2.245443 2.959593 3.120449 2.962177 8 H 3.032312 2.792013 3.718560 3.533254 2.794420 9 C 3.123933 2.952753 2.268875 2.793225 3.438127 10 H 3.533614 3.707939 2.814825 3.049285 3.567622 11 H 3.500122 3.891022 1.108202 2.156085 4.223191 12 H 2.156966 1.108465 3.891305 3.499947 2.530578 13 C 2.908646 2.529169 1.465822 2.477130 3.925997 14 H 3.911664 3.343363 2.175633 3.431540 4.866624 15 H 3.327786 3.188218 1.958744 2.759625 4.406108 16 C 2.476681 1.467378 2.526594 2.905371 3.452025 17 H 3.431703 2.176521 3.342284 3.909673 4.288272 18 H 2.755921 1.960406 3.182110 3.320374 3.766468 19 C 3.849835 2.835748 3.917592 4.336347 4.148123 20 C 4.295213 3.777363 2.898212 3.903181 4.796907 21 O 4.405933 3.432390 3.575969 4.466891 4.978629 22 O 4.732248 3.672149 5.145926 5.429878 4.848262 23 O 5.394114 5.009117 3.621003 4.747979 5.875744 6 7 8 9 10 6 H 0.000000 7 C 3.437422 0.000000 8 H 3.571306 1.105948 0.000000 9 C 2.977730 1.309571 2.004799 0.000000 10 H 2.814081 2.000845 2.130643 1.104099 0.000000 11 H 2.526715 3.808950 4.526905 2.827397 3.141027 12 H 4.223953 2.804764 3.115719 3.800824 4.514886 13 C 3.451236 3.161894 4.147134 2.834278 3.738467 14 H 4.286100 3.463722 4.539289 2.995910 3.958614 15 H 3.768927 4.203757 5.128499 3.841997 4.640093 16 C 3.922810 2.824009 3.729740 3.162323 4.144834 17 H 4.865132 2.990541 3.954400 3.461445 4.534608 18 H 4.398950 3.827860 4.625317 4.204289 5.126154 19 C 4.816241 1.450883 2.133713 2.342010 3.170363 20 C 4.261673 2.252727 3.136701 1.501697 2.291477 21 O 5.058946 2.303784 3.282828 2.392199 3.384379 22 O 5.845675 2.437221 2.651491 3.460271 4.105245 23 O 4.964488 3.442716 4.186428 2.477165 2.869212 11 12 13 14 15 11 H 0.000000 12 H 4.999461 0.000000 13 C 2.184160 3.519510 0.000000 14 H 2.542725 4.246120 1.107862 0.000000 15 H 2.377270 4.121521 1.111391 1.785053 0.000000 16 C 3.518792 2.183204 1.523358 2.180877 2.164804 17 H 4.246334 2.541483 2.178925 2.313886 2.901251 18 H 4.118539 2.375395 2.164884 2.905458 2.265795 19 C 4.744530 3.069022 3.607410 3.588774 4.687677 20 C 3.211894 4.570723 2.928025 2.510766 3.958400 21 O 4.176368 3.956716 3.015886 2.552173 4.073158 22 O 5.991153 3.548436 4.808473 4.776713 5.861415 23 O 3.547049 5.843102 3.782295 3.161010 4.665263 16 17 18 19 20 16 C 0.000000 17 H 1.107630 0.000000 18 H 1.111164 1.785218 0.000000 19 C 3.005334 2.616499 4.006365 0.000000 20 C 3.435697 3.350247 4.524807 2.373726 0.000000 21 O 2.926218 2.389849 3.975478 1.544605 1.513516 22 O 4.003908 3.473563 4.879509 1.260135 3.475229 23 O 4.570187 4.472447 5.617365 3.541294 1.281850 21 22 23 21 O 0.000000 22 O 2.532064 0.000000 23 O 2.520733 4.506552 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 -2.276643 -0.964037 -0.704524 2 6 0 -1.305279 -1.436166 0.212605 3 6 0 -1.525002 1.325779 -0.047525 4 6 0 -2.395741 0.544712 -0.846570 5 1 0 -2.273658 -1.445532 -1.701603 6 1 0 -2.452044 0.826583 -1.915804 7 6 0 0.476786 -0.672015 -0.919797 8 1 0 0.501113 -1.181618 -1.901038 9 6 0 0.389062 0.628460 -1.046472 10 1 0 0.353491 0.933914 -2.106881 11 1 0 -1.602437 2.426131 -0.154015 12 1 0 -1.212866 -2.535448 0.320926 13 6 0 -1.190713 0.846042 1.296625 14 1 0 -0.328810 1.356807 1.769490 15 1 0 -2.106187 1.198929 1.818704 16 6 0 -1.074278 -0.666067 1.440116 17 1 0 -0.153340 -0.939727 1.991321 18 1 0 -1.934720 -1.050584 2.028734 19 6 0 1.506934 -1.154968 -0.019457 20 6 0 1.370953 1.214257 -0.072908 21 8 0 1.697934 0.085489 0.880872 22 8 0 2.277444 -2.138922 -0.180973 23 8 0 1.943744 2.355254 -0.187698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1761851 0.8365982 0.6473377 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 806.3855158227 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= 3.67D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001223 0.001089 0.008265 Ang= -0.97 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) = -605.446703827 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0041 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 0.019918520 0.071028696 -0.046064440 2 6 -0.044830294 -0.028172925 -0.017894304 3 6 -0.051707855 -0.006705284 -0.020703592 4 6 0.061079593 -0.041949918 -0.046666808 5 1 -0.005354171 -0.008320063 0.033954338 6 1 -0.009585162 0.002777411 0.034047438 7 6 -0.001695624 -0.115679833 -0.041570662 8 1 0.004062951 -0.010475703 0.031947150 9 6 -0.009252658 0.076206327 -0.007909102 10 1 0.005144122 0.020418582 0.031845923 11 1 0.015833907 -0.017941518 -0.014567936 12 1 0.000255663 0.023551945 -0.014468187 13 6 0.003216745 0.025103948 0.042779490 14 1 -0.017566005 -0.010761297 -0.002489172 15 1 0.022263863 -0.004088678 -0.000574125 16 6 0.019537582 -0.019363955 0.043730766 17 1 -0.021576723 -0.002161854 -0.003008437 18 1 0.013894395 0.017205216 -0.000582241 19 6 0.059135493 -0.002434353 -0.044985988 20 6 0.016952391 0.086894242 -0.035517258 21 8 -0.020503341 -0.001367371 -0.049359252 22 8 -0.058997099 0.075474453 0.075871045 23 8 -0.000226292 -0.129238069 0.052185354 ------------------------------------------------------------------- Cartesian Forces: Max 0.129238069 RMS 0.039586649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137356755 RMS 0.020459639 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07654 -0.01561 0.00359 0.00581 0.00838 Eigenvalues --- 0.01030 0.01481 0.01683 0.01816 0.02349 Eigenvalues --- 0.02423 0.02538 0.02797 0.02955 0.03245 Eigenvalues --- 0.03510 0.03655 0.04363 0.04531 0.04620 Eigenvalues --- 0.04652 0.05270 0.05347 0.05618 0.06240 Eigenvalues --- 0.06643 0.07532 0.08398 0.09110 0.09297 Eigenvalues --- 0.09420 0.09846 0.10277 0.11255 0.11504 Eigenvalues --- 0.12249 0.13289 0.13812 0.15067 0.16354 Eigenvalues --- 0.17306 0.21200 0.21277 0.25054 0.27239 Eigenvalues --- 0.27735 0.29007 0.29365 0.29730 0.29973 Eigenvalues --- 0.30014 0.30104 0.30167 0.30265 0.30386 Eigenvalues --- 0.30863 0.31589 0.32456 0.32907 0.36827 Eigenvalues --- 0.39672 0.41837 0.72125 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.57536 0.57099 0.22973 -0.17152 -0.17040 D60 D58 D73 R13 D33 1 0.12271 -0.11035 -0.10102 -0.09552 0.09158 RFO step: Lambda0=3.005047463D-03 Lambda=-1.61372834D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.03044241 RMS(Int)= 0.00081364 Iteration 2 RMS(Cart)= 0.00096979 RMS(Int)= 0.00023665 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00023665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67754 -0.02395 0.00000 -0.02428 -0.02409 2.65344 R2 2.87256 -0.04240 0.00000 -0.03796 -0.03791 2.83466 R3 2.09241 -0.02114 0.00000 -0.01689 -0.01689 2.07552 R4 4.24327 -0.01001 0.00000 -0.08227 -0.08222 4.16105 R5 2.09470 -0.02198 0.00000 -0.01711 -0.01711 2.07758 R6 2.77294 0.02887 0.00000 0.02561 0.02546 2.79840 R7 2.67697 -0.02180 0.00000 -0.03944 -0.03959 2.63738 R8 4.28755 -0.01074 0.00000 0.14976 0.14975 4.43730 R9 2.09420 -0.02216 0.00000 -0.01824 -0.01824 2.07596 R10 2.77000 0.02791 0.00000 0.01593 0.01599 2.78599 R11 2.09230 -0.02104 0.00000 -0.01771 -0.01771 2.07458 R12 2.08994 -0.02142 0.00000 -0.01932 -0.01932 2.07062 R13 2.47473 0.07208 0.00000 0.02586 0.02593 2.50066 R14 2.74177 -0.00188 0.00000 0.02707 0.02716 2.76893 R15 2.08644 -0.02454 0.00000 -0.02136 -0.02136 2.06508 R16 2.83780 -0.01160 0.00000 -0.02160 -0.02172 2.81608 R17 2.09356 -0.02033 0.00000 -0.01631 -0.01631 2.07724 R18 2.10022 -0.01285 0.00000 -0.01068 -0.01068 2.08955 R19 2.87873 -0.00276 0.00000 0.00379 0.00368 2.88241 R20 2.09312 -0.02153 0.00000 -0.01588 -0.01588 2.07724 R21 2.09980 -0.01271 0.00000 -0.01384 -0.01384 2.08596 R22 2.91888 -0.04126 0.00000 -0.10007 -0.09993 2.81895 R23 2.38131 -0.11927 0.00000 -0.06165 -0.06165 2.31966 R24 2.86013 -0.04469 0.00000 -0.02631 -0.02644 2.83369 R25 2.42235 -0.13736 0.00000 -0.12771 -0.12771 2.29464 A1 2.03189 0.00832 0.00000 0.01005 0.01027 2.04216 A2 2.02209 0.00422 0.00000 0.01093 0.01057 2.03266 A3 1.92588 0.00238 0.00000 0.00721 0.00674 1.93263 A4 1.67524 -0.01297 0.00000 0.00293 0.00307 1.67831 A5 2.03853 0.01229 0.00000 0.01064 0.01049 2.04902 A6 2.06522 -0.00069 0.00000 -0.00474 -0.00502 2.06019 A7 1.89717 -0.00965 0.00000 -0.01977 -0.01967 1.87750 A8 1.68941 0.02054 0.00000 0.03093 0.03096 1.72037 A9 2.01041 -0.01023 0.00000 -0.01431 -0.01407 1.99635 A10 1.67171 -0.01146 0.00000 -0.01955 -0.01934 1.65237 A11 2.03791 0.01169 0.00000 0.01432 0.01394 2.05185 A12 2.06800 -0.00157 0.00000 0.01830 0.01791 2.08591 A13 1.89843 -0.01133 0.00000 -0.01061 -0.01058 1.88785 A14 1.68178 0.02106 0.00000 -0.01841 -0.01833 1.66345 A15 2.01420 -0.00907 0.00000 -0.00317 -0.00378 2.01042 A16 2.03352 0.01103 0.00000 0.00806 0.00786 2.04138 A17 1.92507 0.00143 0.00000 0.00838 0.00812 1.93318 A18 2.02151 0.00328 0.00000 0.01092 0.01065 2.03217 A19 1.88398 -0.01473 0.00000 -0.02917 -0.02955 1.85443 A20 1.91088 -0.00816 0.00000 0.02454 0.02468 1.93556 A21 1.70850 0.02060 0.00000 0.01503 0.01541 1.72391 A22 1.95329 0.02046 0.00000 0.02365 0.02383 1.97712 A23 1.96230 0.00993 0.00000 0.01406 0.01429 1.97658 A24 2.02433 -0.02952 0.00000 -0.04883 -0.04875 1.97558 A25 1.89561 -0.01210 0.00000 -0.04212 -0.04234 1.85327 A26 1.88668 -0.01122 0.00000 -0.02166 -0.02130 1.86538 A27 1.71760 0.01413 0.00000 0.00686 0.00704 1.72464 A28 1.94958 0.01560 0.00000 0.02630 0.02551 1.97509 A29 1.85550 -0.00584 0.00000 0.01127 0.01115 1.86665 A30 2.13625 -0.00319 0.00000 0.00756 0.00696 2.14321 A31 2.00197 -0.00444 0.00000 -0.00744 -0.00749 1.99448 A32 1.71024 0.01748 0.00000 0.02007 0.02024 1.73048 A33 2.01382 -0.00844 0.00000 -0.00931 -0.00945 2.00437 A34 1.86915 -0.00445 0.00000 -0.00593 -0.00591 1.86324 A35 1.93688 0.00860 0.00000 0.01221 0.01229 1.94917 A36 1.91122 -0.00854 0.00000 -0.00973 -0.00969 1.90153 A37 2.01541 -0.00675 0.00000 -0.00863 -0.00904 2.00637 A38 2.00151 -0.00405 0.00000 -0.00668 -0.00642 1.99509 A39 1.71088 0.01604 0.00000 0.02246 0.02246 1.73333 A40 1.93443 0.00664 0.00000 0.00512 0.00510 1.93953 A41 1.91156 -0.00781 0.00000 -0.00724 -0.00702 1.90454 A42 1.86997 -0.00377 0.00000 -0.00339 -0.00342 1.86655 A43 1.75400 0.00998 0.00000 0.02327 0.02335 1.77735 A44 2.23257 0.02250 0.00000 0.01284 0.01276 2.24533 A45 2.24744 -0.02882 0.00000 -0.02829 -0.02864 2.21880 A46 1.83266 0.00501 0.00000 -0.00185 -0.00196 1.83070 A47 2.19117 0.02459 0.00000 0.05278 0.05284 2.24401 A48 2.24431 -0.02850 0.00000 -0.04816 -0.04830 2.19601 A49 1.77716 0.02397 0.00000 0.02006 0.01986 1.79702 D1 -1.14351 -0.01523 0.00000 -0.03329 -0.03336 -1.17687 D2 -3.14127 -0.00034 0.00000 -0.01554 -0.01572 3.12620 D3 0.62016 0.00097 0.00000 0.00312 0.00307 0.62324 D4 1.16444 0.00240 0.00000 0.00130 0.00142 1.16586 D5 -0.83332 0.01729 0.00000 0.01904 0.01905 -0.81426 D6 2.92811 0.01860 0.00000 0.03771 0.03785 2.96596 D7 -0.00086 -0.00011 0.00000 -0.00287 -0.00274 -0.00360 D8 2.35032 0.01755 0.00000 0.03074 0.03086 2.38117 D9 -2.35212 -0.01746 0.00000 -0.03723 -0.03724 -2.38936 D10 -0.00094 0.00021 0.00000 -0.00362 -0.00364 -0.00458 D11 -1.08976 -0.00881 0.00000 -0.02324 -0.02300 -1.11276 D12 1.04051 0.00211 0.00000 0.00234 0.00227 1.04279 D13 -3.12709 -0.02394 0.00000 -0.03590 -0.03561 3.12049 D14 1.02098 -0.00431 0.00000 -0.01658 -0.01642 1.00456 D15 -3.13194 0.00661 0.00000 0.00901 0.00886 -3.12308 D16 -1.01636 -0.01944 0.00000 -0.02924 -0.02903 -1.04539 D17 3.10711 -0.00941 0.00000 -0.02478 -0.02465 3.08246 D18 -1.04581 0.00151 0.00000 0.00080 0.00062 -1.04519 D19 1.06978 -0.02454 0.00000 -0.03744 -0.03726 1.03251 D20 -0.61683 0.00468 0.00000 -0.02121 -0.02133 -0.63816 D21 -2.89849 0.00570 0.00000 -0.01329 -0.01340 -2.91189 D22 1.41072 0.00249 0.00000 -0.01961 -0.01974 1.39098 D23 1.13853 0.00123 0.00000 -0.00122 -0.00125 1.13728 D24 -1.14312 0.00225 0.00000 0.00670 0.00667 -1.13645 D25 -3.11710 -0.00096 0.00000 0.00038 0.00034 -3.11676 D26 3.13491 -0.00174 0.00000 -0.01138 -0.01146 3.12345 D27 0.85326 -0.00072 0.00000 -0.00347 -0.00354 0.84972 D28 -1.12072 -0.00393 0.00000 -0.00978 -0.00988 -1.13060 D29 1.13605 0.01633 0.00000 -0.00908 -0.00913 1.12692 D30 -1.17178 -0.00177 0.00000 -0.04333 -0.04342 -1.21520 D31 3.13295 0.00017 0.00000 -0.02835 -0.02858 3.10437 D32 0.82512 -0.01793 0.00000 -0.06260 -0.06288 0.76224 D33 -0.61737 -0.00115 0.00000 0.01963 0.01994 -0.59743 D34 -2.92520 -0.01925 0.00000 -0.01463 -0.01435 -2.93956 D35 -1.03181 0.00563 0.00000 0.00868 0.00839 -1.02342 D36 1.08650 0.01071 0.00000 0.00281 0.00317 1.08966 D37 -2.95951 0.00959 0.00000 0.00546 0.00535 -2.95416 D38 -3.14065 0.00160 0.00000 0.00519 0.00491 -3.13574 D39 -1.02235 0.00667 0.00000 -0.00067 -0.00031 -1.02265 D40 1.21483 0.00555 0.00000 0.00197 0.00188 1.21671 D41 1.05528 0.00569 0.00000 0.02046 0.02032 1.07560 D42 -3.10960 0.01076 0.00000 0.01459 0.01510 -3.09450 D43 -0.87243 0.00964 0.00000 0.01724 0.01728 -0.85514 D44 2.89245 -0.00530 0.00000 -0.04847 -0.04863 2.84382 D45 -1.41789 -0.00220 0.00000 -0.04668 -0.04682 -1.46471 D46 0.60826 -0.00507 0.00000 -0.04972 -0.04988 0.55837 D47 1.14493 -0.00374 0.00000 -0.01919 -0.01907 1.12586 D48 3.11777 -0.00064 0.00000 -0.01740 -0.01726 3.10051 D49 -1.13927 -0.00351 0.00000 -0.02044 -0.02033 -1.15959 D50 -0.84985 0.00040 0.00000 0.00467 0.00458 -0.84527 D51 1.12300 0.00349 0.00000 0.00646 0.00639 1.12939 D52 -3.13404 0.00062 0.00000 0.00342 0.00332 -3.13072 D53 -0.00415 -0.00335 0.00000 -0.00706 -0.00716 -0.01131 D54 -2.08340 0.00882 0.00000 0.03084 0.03116 -2.05224 D55 1.82901 0.00531 0.00000 -0.01109 -0.01139 1.81761 D56 2.08404 -0.01419 0.00000 -0.01222 -0.01199 2.07204 D57 0.00479 -0.00201 0.00000 0.02568 0.02633 0.03111 D58 -2.36599 -0.00553 0.00000 -0.01625 -0.01623 -2.38222 D59 -1.91596 -0.00748 0.00000 -0.01470 -0.01435 -1.93031 D60 2.28797 0.00470 0.00000 0.02321 0.02397 2.31194 D61 -0.08281 0.00118 0.00000 -0.01873 -0.01858 -0.10139 D62 -1.62470 0.00062 0.00000 -0.00649 -0.00625 -1.63095 D63 1.82939 -0.00396 0.00000 -0.02498 -0.02514 1.80425 D64 2.68303 0.00354 0.00000 0.01423 0.01456 2.69760 D65 -0.14606 -0.00104 0.00000 -0.00426 -0.00432 -0.15039 D66 0.40412 -0.00806 0.00000 0.01239 0.01238 0.41650 D67 -2.42498 -0.01264 0.00000 -0.00610 -0.00651 -2.43148 D68 1.67159 -0.00226 0.00000 -0.00955 -0.00951 1.66208 D69 -1.64266 0.00043 0.00000 -0.00029 -0.00021 -1.64287 D70 -0.28836 0.00711 0.00000 0.03015 0.03045 -0.25791 D71 2.68058 0.00979 0.00000 0.03942 0.03975 2.72033 D72 -2.55631 -0.00704 0.00000 -0.02817 -0.02785 -2.58417 D73 0.41262 -0.00436 0.00000 -0.01890 -0.01855 0.39407 D74 0.00551 -0.00052 0.00000 0.04962 0.04935 0.05486 D75 2.31883 -0.00626 0.00000 0.03672 0.03649 2.35532 D76 -1.90481 -0.01172 0.00000 0.03116 0.03101 -1.87379 D77 -2.30940 0.00549 0.00000 0.05724 0.05714 -2.25225 D78 0.00392 -0.00025 0.00000 0.04434 0.04429 0.04821 D79 2.06347 -0.00570 0.00000 0.03879 0.03881 2.10228 D80 1.91396 0.01108 0.00000 0.06320 0.06310 1.97706 D81 -2.05591 0.00534 0.00000 0.05031 0.05024 -2.00567 D82 0.00364 -0.00011 0.00000 0.04475 0.04476 0.04840 D83 -0.53070 -0.00304 0.00000 -0.00636 -0.00638 -0.53708 D84 2.29457 0.01492 0.00000 0.02308 0.02251 2.31707 D85 0.51008 -0.00065 0.00000 -0.01116 -0.01154 0.49855 D86 -2.45170 -0.01078 0.00000 -0.03466 -0.03388 -2.48559 Item Value Threshold Converged? Maximum Force 0.137357 0.000450 NO RMS Force 0.020460 0.000300 NO Maximum Displacement 0.132102 0.001800 NO RMS Displacement 0.030330 0.001200 NO Predicted change in Energy=-5.616666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821308 0.674387 -0.030902 2 6 0 -1.455840 0.495495 0.243156 3 6 0 -2.431761 3.087267 0.319270 4 6 0 -3.345699 2.079215 0.008844 5 1 0 -3.220864 0.134694 -0.900032 6 1 0 -4.013202 2.269677 -0.841671 7 6 0 -0.716883 1.507363 -1.567527 8 1 0 -1.066412 0.909913 -2.416938 9 6 0 -1.128906 2.764246 -1.607353 10 1 0 -1.771625 2.978975 -2.464677 11 1 0 -2.797099 4.123283 0.315940 12 1 0 -1.067752 -0.533061 0.230405 13 6 0 -1.339928 2.810015 1.270340 14 1 0 -0.514461 3.535021 1.234581 15 1 0 -1.881648 2.990184 2.217303 16 6 0 -0.828676 1.372994 1.257839 17 1 0 0.270127 1.343318 1.264773 18 1 0 -1.170165 0.859720 2.173481 19 6 0 0.722231 1.379322 -1.323530 20 6 0 0.037513 3.615700 -1.239647 21 8 0 1.032335 2.667962 -0.639073 22 8 0 1.521273 0.603519 -1.839717 23 8 0 0.243519 4.779268 -1.519155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404142 0.000000 3 C 2.469080 2.770469 0.000000 4 C 1.500035 2.476819 1.395641 0.000000 5 H 1.098317 2.133628 3.290451 2.150069 0.000000 6 H 2.150094 3.296160 2.125369 1.097822 2.278016 7 C 2.735630 2.201933 2.999484 3.118114 2.932523 8 H 2.971245 2.720201 3.753915 3.528007 2.746567 9 C 3.117200 2.945930 2.348116 2.827637 3.433823 10 H 3.512295 3.687784 2.863192 3.066852 3.555045 11 H 3.466377 3.868477 1.098550 2.138571 4.191301 12 H 2.145034 1.099410 3.869780 3.473056 2.521840 13 C 2.906652 2.534866 1.474281 2.479629 3.925020 14 H 3.886672 3.332842 2.171248 3.411409 4.841840 15 H 3.361592 3.209679 1.978530 2.801892 4.434535 16 C 2.473760 1.480851 2.527751 2.897264 3.451428 17 H 3.418072 2.177491 3.351946 3.897833 4.281842 18 H 2.760421 1.985050 3.160964 3.302388 3.765303 19 C 3.837251 2.824828 3.945065 4.337410 4.156495 20 C 4.276124 3.763573 2.967621 3.919902 4.780142 21 O 4.381184 3.418911 3.618591 4.464705 4.957343 22 O 4.704769 3.635001 5.143609 5.411310 4.857023 23 O 5.334614 4.933991 3.660574 4.744213 5.827292 6 7 8 9 10 6 H 0.000000 7 C 3.460305 0.000000 8 H 3.607492 1.095726 0.000000 9 C 3.024902 1.323293 2.024323 0.000000 10 H 2.856908 2.020643 2.186463 1.092794 0.000000 11 H 2.500965 3.836376 4.559566 2.885984 3.176928 12 H 4.204802 2.742079 3.015062 3.775359 4.482555 13 C 3.449486 3.184113 4.157068 2.885783 3.763677 14 H 4.260646 3.464705 4.530941 3.008027 3.946410 15 H 3.797364 4.228519 5.144738 3.904570 4.683286 16 C 3.918314 2.830768 3.711462 3.199227 4.162385 17 H 4.862320 3.003835 3.940707 3.496490 4.555537 18 H 4.377440 3.823617 4.591865 4.233631 5.134735 19 C 4.842443 1.465257 2.148286 2.329223 3.174968 20 C 4.287010 2.263117 3.150547 1.490206 2.275762 21 O 5.065286 2.295382 3.264395 2.370190 3.360319 22 O 5.865373 2.429067 2.668928 3.427271 4.108107 23 O 4.987656 3.410290 4.182564 2.439599 2.862844 11 12 13 14 15 11 H 0.000000 12 H 4.967846 0.000000 13 C 2.181490 3.511653 0.000000 14 H 2.529899 4.226558 1.099230 0.000000 15 H 2.395234 4.125948 1.105740 1.769687 0.000000 16 C 3.510833 2.178492 1.525307 2.184864 2.155139 17 H 4.246924 2.525992 2.177960 2.328101 2.872215 18 H 4.092458 2.392879 2.155953 2.910106 2.246554 19 C 4.754247 3.045647 3.609369 3.566564 4.681086 20 C 3.272998 4.538158 2.974307 2.536333 4.003118 21 O 4.206492 3.925927 3.048551 2.579718 4.093166 22 O 5.973603 3.504322 4.767342 4.710544 5.808224 23 O 3.611544 5.744670 3.763847 3.115404 4.655994 16 17 18 19 20 16 C 0.000000 17 H 1.099226 0.000000 18 H 1.103840 1.770327 0.000000 19 C 3.011449 2.627738 4.010017 0.000000 20 C 3.466620 3.389683 4.550093 2.340355 0.000000 21 O 2.956109 2.441367 4.003898 1.491723 1.499522 22 O 3.963485 3.427904 4.838929 1.227513 3.410992 23 O 4.523716 4.422298 5.567488 3.439050 1.214271 21 22 23 21 O 0.000000 22 O 2.437731 0.000000 23 O 2.419585 4.378618 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 -2.247781 -0.966719 -0.712411 2 6 0 -1.276330 -1.432599 0.188063 3 6 0 -1.586840 1.311872 -0.028644 4 6 0 -2.411477 0.519800 -0.828901 5 1 0 -2.262037 -1.438335 -1.704215 6 1 0 -2.505927 0.819699 -1.880734 7 6 0 0.464034 -0.681590 -0.932485 8 1 0 0.469719 -1.219785 -1.886912 9 6 0 0.403291 0.632759 -1.073553 10 1 0 0.338179 0.950546 -2.117090 11 1 0 -1.673268 2.402112 -0.132171 12 1 0 -1.161178 -2.521242 0.289550 13 6 0 -1.204792 0.837405 1.313901 14 1 0 -0.340863 1.359640 1.748876 15 1 0 -2.095631 1.170205 1.878093 16 6 0 -1.072561 -0.676500 1.444930 17 1 0 -0.159780 -0.948458 1.993718 18 1 0 -1.925948 -1.064949 2.027425 19 6 0 1.523095 -1.115414 -0.017517 20 6 0 1.378180 1.218591 -0.110689 21 8 0 1.712747 0.098496 0.828469 22 8 0 2.288627 -2.068604 -0.127863 23 8 0 1.936604 2.295725 -0.159693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077983 0.8326544 0.6535945 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 811.0314672949 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= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000173 -0.000563 -0.003987 Ang= 0.46 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) = -605.497917031 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0032 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 0.014854172 0.063717305 -0.041124705 2 6 -0.034382634 -0.022495945 -0.007977241 3 6 -0.039756300 -0.002960468 -0.012397401 4 6 0.052552605 -0.038216298 -0.044027041 5 1 -0.005942815 -0.011138875 0.029074830 6 1 -0.011702515 0.002996290 0.029523467 7 6 -0.000765697 -0.087846291 -0.033639528 8 1 0.001857762 -0.009701902 0.026372705 9 6 -0.005946900 0.051076089 -0.006855038 10 1 0.002024066 0.019049222 0.025581657 11 1 0.012904411 -0.012594664 -0.014099698 12 1 0.001197797 0.017852684 -0.014551856 13 6 -0.000291619 0.020601619 0.034982114 14 1 -0.012485508 -0.008160311 -0.002615926 15 1 0.018006828 -0.002520571 -0.000514126 16 6 0.013638514 -0.018334882 0.034466378 17 1 -0.015626880 -0.001217932 -0.003694943 18 1 0.011414934 0.013129176 0.000427396 19 6 0.036468779 0.012999804 -0.025865199 20 6 0.011230799 0.021778095 -0.013698261 21 8 -0.014943415 -0.002922705 -0.037559893 22 8 -0.037102791 0.044243806 0.050637066 23 8 0.002796404 -0.049333248 0.027555245 ------------------------------------------------------------------- Cartesian Forces: Max 0.087846291 RMS 0.026983292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073408088 RMS 0.013415090 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08449 -0.02497 0.00365 0.00567 0.00787 Eigenvalues --- 0.01382 0.01680 0.01780 0.01844 0.02352 Eigenvalues --- 0.02455 0.02557 0.02883 0.02939 0.03309 Eigenvalues --- 0.03498 0.03641 0.04339 0.04525 0.04624 Eigenvalues --- 0.04727 0.05255 0.05333 0.05613 0.06230 Eigenvalues --- 0.06587 0.07773 0.08348 0.09093 0.09381 Eigenvalues --- 0.09763 0.09921 0.10432 0.11340 0.11517 Eigenvalues --- 0.12540 0.13273 0.14854 0.15350 0.16540 Eigenvalues --- 0.17372 0.21136 0.21253 0.25126 0.27186 Eigenvalues --- 0.27769 0.29007 0.29362 0.29733 0.29952 Eigenvalues --- 0.29994 0.30107 0.30153 0.30237 0.30385 Eigenvalues --- 0.30927 0.31587 0.32527 0.34495 0.36818 Eigenvalues --- 0.41731 0.52872 0.71959 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.58841 0.53015 0.20551 -0.17148 -0.16818 D60 D58 R25 D73 D33 1 0.12972 -0.11865 0.10730 -0.10693 0.09500 RFO step: Lambda0=5.535693227D-05 Lambda=-1.03066730D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03241451 RMS(Int)= 0.00121579 Iteration 2 RMS(Cart)= 0.00133939 RMS(Int)= 0.00032471 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00032469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65344 -0.01627 0.00000 -0.00144 -0.00126 2.65218 R2 2.83466 -0.03487 0.00000 -0.08795 -0.08786 2.74680 R3 2.07552 -0.01537 0.00000 -0.01660 -0.01660 2.05892 R4 4.16105 -0.00850 0.00000 -0.14053 -0.14055 4.02050 R5 2.07758 -0.01611 0.00000 -0.01721 -0.01721 2.06038 R6 2.79840 0.02184 0.00000 0.02437 0.02429 2.82270 R7 2.63738 -0.01307 0.00000 -0.01058 -0.01067 2.62671 R8 4.43730 -0.00952 0.00000 0.04464 0.04460 4.48189 R9 2.07596 -0.01613 0.00000 -0.01855 -0.01855 2.05741 R10 2.78599 0.02156 0.00000 0.01751 0.01759 2.80358 R11 2.07458 -0.01524 0.00000 -0.01726 -0.01726 2.05732 R12 2.07062 -0.01575 0.00000 -0.01943 -0.01943 2.05119 R13 2.50066 0.05487 0.00000 0.03868 0.03851 2.53917 R14 2.76893 -0.00058 0.00000 0.02657 0.02680 2.79573 R15 2.06508 -0.01752 0.00000 -0.02008 -0.02008 2.04500 R16 2.81608 -0.00579 0.00000 -0.02160 -0.02189 2.79419 R17 2.07724 -0.01467 0.00000 -0.01572 -0.01572 2.06152 R18 2.08955 -0.00967 0.00000 -0.01163 -0.01163 2.07792 R19 2.88241 -0.00075 0.00000 0.00728 0.00729 2.88971 R20 2.07724 -0.01561 0.00000 -0.01458 -0.01458 2.06266 R21 2.08596 -0.00928 0.00000 -0.01331 -0.01331 2.07264 R22 2.81895 -0.03124 0.00000 -0.07070 -0.07047 2.74848 R23 2.31966 -0.07341 0.00000 -0.11935 -0.11935 2.20031 R24 2.83369 -0.03276 0.00000 -0.07651 -0.07661 2.75708 R25 2.29464 -0.05314 0.00000 0.07772 0.07772 2.37236 A1 2.04216 0.00648 0.00000 0.01247 0.01259 2.05475 A2 2.03266 0.00351 0.00000 0.00951 0.00864 2.04130 A3 1.93263 0.00258 0.00000 0.01953 0.01874 1.95136 A4 1.67831 -0.01017 0.00000 -0.00285 -0.00270 1.67561 A5 2.04902 0.00935 0.00000 0.01214 0.01191 2.06093 A6 2.06019 0.00021 0.00000 -0.00565 -0.00584 2.05436 A7 1.87750 -0.00786 0.00000 -0.02236 -0.02231 1.85519 A8 1.72037 0.01536 0.00000 0.03582 0.03594 1.75632 A9 1.99635 -0.00766 0.00000 -0.01279 -0.01251 1.98384 A10 1.65237 -0.00889 0.00000 -0.02077 -0.02062 1.63175 A11 2.05185 0.00927 0.00000 0.01527 0.01491 2.06676 A12 2.08591 -0.00095 0.00000 0.01148 0.01133 2.09723 A13 1.88785 -0.00932 0.00000 -0.01434 -0.01434 1.87352 A14 1.66345 0.01594 0.00000 -0.00313 -0.00310 1.66035 A15 2.01042 -0.00706 0.00000 -0.00554 -0.00587 2.00456 A16 2.04138 0.00836 0.00000 0.00983 0.00967 2.05105 A17 1.93318 0.00197 0.00000 0.02052 0.01988 1.95306 A18 2.03217 0.00292 0.00000 0.01018 0.00944 2.04161 A19 1.85443 -0.01273 0.00000 -0.03620 -0.03653 1.81789 A20 1.93556 -0.00621 0.00000 0.02037 0.02032 1.95588 A21 1.72391 0.01479 0.00000 0.02024 0.02050 1.74441 A22 1.97712 0.01708 0.00000 0.03191 0.03225 2.00938 A23 1.97658 0.00867 0.00000 0.01780 0.01815 1.99473 A24 1.97558 -0.02250 0.00000 -0.05471 -0.05442 1.92116 A25 1.85327 -0.00902 0.00000 -0.03259 -0.03274 1.82053 A26 1.86538 -0.00964 0.00000 -0.02914 -0.02868 1.83670 A27 1.72464 0.00998 0.00000 0.00611 0.00623 1.73087 A28 1.97509 0.01282 0.00000 0.03311 0.03258 2.00767 A29 1.86665 -0.00373 0.00000 0.00973 0.00949 1.87614 A30 2.14321 -0.00284 0.00000 -0.00033 -0.00108 2.14213 A31 1.99448 -0.00407 0.00000 -0.01125 -0.01138 1.98310 A32 1.73048 0.01463 0.00000 0.02872 0.02887 1.75935 A33 2.00437 -0.00685 0.00000 -0.01388 -0.01385 1.99052 A34 1.86324 -0.00348 0.00000 -0.00521 -0.00514 1.85811 A35 1.94917 0.00680 0.00000 0.01019 0.01012 1.95929 A36 1.90153 -0.00661 0.00000 -0.00623 -0.00623 1.89530 A37 2.00637 -0.00529 0.00000 -0.01305 -0.01324 1.99313 A38 1.99509 -0.00353 0.00000 -0.00960 -0.00950 1.98559 A39 1.73333 0.01283 0.00000 0.02902 0.02900 1.76233 A40 1.93953 0.00503 0.00000 0.00496 0.00480 1.94433 A41 1.90454 -0.00582 0.00000 -0.00498 -0.00482 1.89972 A42 1.86655 -0.00283 0.00000 -0.00332 -0.00328 1.86327 A43 1.77735 0.00797 0.00000 0.01802 0.01801 1.79537 A44 2.24533 0.01620 0.00000 0.04019 0.03992 2.28525 A45 2.21880 -0.02116 0.00000 -0.04444 -0.04546 2.17335 A46 1.83070 0.00183 0.00000 0.00889 0.00874 1.83944 A47 2.24401 0.01903 0.00000 0.01957 0.01951 2.26352 A48 2.19601 -0.01995 0.00000 -0.02466 -0.02483 2.17119 A49 1.79702 0.01971 0.00000 0.02507 0.02499 1.82201 D1 -1.17687 -0.01158 0.00000 -0.02755 -0.02773 -1.20460 D2 3.12620 0.00070 0.00000 -0.00364 -0.00377 3.12242 D3 0.62324 0.00042 0.00000 0.01095 0.01089 0.63413 D4 1.16586 0.00454 0.00000 0.03064 0.03064 1.19650 D5 -0.81426 0.01682 0.00000 0.05455 0.05460 -0.75967 D6 2.96596 0.01654 0.00000 0.06913 0.06926 3.03523 D7 -0.00360 -0.00013 0.00000 -0.00268 -0.00261 -0.00621 D8 2.38117 0.01580 0.00000 0.04741 0.04779 2.42896 D9 -2.38936 -0.01565 0.00000 -0.05356 -0.05391 -2.44327 D10 -0.00458 0.00029 0.00000 -0.00347 -0.00351 -0.00809 D11 -1.11276 -0.00721 0.00000 -0.02618 -0.02599 -1.13874 D12 1.04279 0.00175 0.00000 0.00172 0.00164 1.04442 D13 3.12049 -0.01857 0.00000 -0.04210 -0.04175 3.07874 D14 1.00456 -0.00390 0.00000 -0.02125 -0.02107 0.98348 D15 -3.12308 0.00505 0.00000 0.00665 0.00655 -3.11654 D16 -1.04539 -0.01526 0.00000 -0.03716 -0.03684 -1.08222 D17 3.08246 -0.00826 0.00000 -0.02719 -0.02711 3.05535 D18 -1.04519 0.00069 0.00000 0.00070 0.00051 -1.04467 D19 1.03251 -0.01962 0.00000 -0.04311 -0.04287 0.98964 D20 -0.63816 0.00393 0.00000 -0.02056 -0.02058 -0.65874 D21 -2.91189 0.00521 0.00000 -0.00549 -0.00566 -2.91755 D22 1.39098 0.00258 0.00000 -0.01441 -0.01453 1.37645 D23 1.13728 0.00098 0.00000 -0.00476 -0.00464 1.13264 D24 -1.13645 0.00227 0.00000 0.01030 0.01027 -1.12618 D25 -3.11676 -0.00036 0.00000 0.00139 0.00140 -3.11536 D26 3.12345 -0.00228 0.00000 -0.01516 -0.01511 3.10834 D27 0.84972 -0.00100 0.00000 -0.00010 -0.00019 0.84953 D28 -1.13060 -0.00362 0.00000 -0.00901 -0.00906 -1.13966 D29 1.12692 0.01272 0.00000 -0.00653 -0.00644 1.12048 D30 -1.21520 -0.00391 0.00000 -0.06388 -0.06388 -1.27908 D31 3.10437 -0.00064 0.00000 -0.03107 -0.03127 3.07310 D32 0.76224 -0.01727 0.00000 -0.08842 -0.08870 0.67354 D33 -0.59743 -0.00042 0.00000 0.00732 0.00757 -0.58986 D34 -2.93956 -0.01706 0.00000 -0.05003 -0.04987 -2.98943 D35 -1.02342 0.00468 0.00000 0.01061 0.01029 -1.01313 D36 1.08966 0.00985 0.00000 0.01684 0.01722 1.10688 D37 -2.95416 0.00750 0.00000 0.00683 0.00684 -2.94732 D38 -3.13574 0.00112 0.00000 0.00710 0.00667 -3.12907 D39 -1.02265 0.00628 0.00000 0.01333 0.01360 -1.00905 D40 1.21671 0.00394 0.00000 0.00332 0.00323 1.21993 D41 1.07560 0.00470 0.00000 0.01858 0.01829 1.09389 D42 -3.09450 0.00987 0.00000 0.02480 0.02522 -3.06928 D43 -0.85514 0.00752 0.00000 0.01480 0.01485 -0.84029 D44 2.84382 -0.00500 0.00000 -0.04289 -0.04285 2.80097 D45 -1.46471 -0.00234 0.00000 -0.03700 -0.03702 -1.50172 D46 0.55837 -0.00419 0.00000 -0.03290 -0.03304 0.52534 D47 1.12586 -0.00383 0.00000 -0.01894 -0.01892 1.10694 D48 3.10051 -0.00117 0.00000 -0.01305 -0.01308 3.08743 D49 -1.15959 -0.00302 0.00000 -0.00895 -0.00910 -1.16869 D50 -0.84527 0.00019 0.00000 0.00087 0.00083 -0.84443 D51 1.12939 0.00285 0.00000 0.00676 0.00667 1.13606 D52 -3.13072 0.00100 0.00000 0.01086 0.01065 -3.12006 D53 -0.01131 -0.00286 0.00000 -0.00789 -0.00803 -0.01934 D54 -2.05224 0.00757 0.00000 0.03001 0.03042 -2.02182 D55 1.81761 0.00329 0.00000 -0.01015 -0.01051 1.80710 D56 2.07204 -0.01199 0.00000 -0.01822 -0.01808 2.05397 D57 0.03111 -0.00156 0.00000 0.01967 0.02037 0.05148 D58 -2.38222 -0.00584 0.00000 -0.02049 -0.02056 -2.40278 D59 -1.93031 -0.00463 0.00000 -0.01404 -0.01373 -1.94405 D60 2.31194 0.00579 0.00000 0.02385 0.02471 2.33666 D61 -0.10139 0.00152 0.00000 -0.01631 -0.01622 -0.11761 D62 -1.63095 0.00072 0.00000 -0.01207 -0.01150 -1.64245 D63 1.80425 -0.00517 0.00000 -0.04957 -0.05002 1.75423 D64 2.69760 0.00452 0.00000 0.01252 0.01307 2.71067 D65 -0.15039 -0.00137 0.00000 -0.02499 -0.02545 -0.17584 D66 0.41650 -0.00705 0.00000 0.00127 0.00128 0.41778 D67 -2.43148 -0.01294 0.00000 -0.03624 -0.03724 -2.46872 D68 1.66208 -0.00122 0.00000 -0.00248 -0.00231 1.65976 D69 -1.64287 0.00221 0.00000 0.01939 0.01934 -1.62353 D70 -0.25791 0.00576 0.00000 0.02774 0.02813 -0.22978 D71 2.72033 0.00919 0.00000 0.04961 0.04979 2.77012 D72 -2.58417 -0.00709 0.00000 -0.03533 -0.03476 -2.61892 D73 0.39407 -0.00366 0.00000 -0.01346 -0.01310 0.38097 D74 0.05486 -0.00093 0.00000 0.03616 0.03593 0.09079 D75 2.35532 -0.00610 0.00000 0.01489 0.01473 2.37005 D76 -1.87379 -0.01018 0.00000 0.01070 0.01056 -1.86323 D77 -2.25225 0.00486 0.00000 0.05580 0.05570 -2.19655 D78 0.04821 -0.00031 0.00000 0.03454 0.03450 0.08271 D79 2.10228 -0.00440 0.00000 0.03034 0.03034 2.13262 D80 1.97706 0.00924 0.00000 0.06005 0.05995 2.03701 D81 -2.00567 0.00407 0.00000 0.03879 0.03876 -1.96691 D82 0.04840 -0.00001 0.00000 0.03459 0.03459 0.08300 D83 -0.53708 -0.00195 0.00000 -0.00206 -0.00182 -0.53890 D84 2.31707 0.01237 0.00000 0.05406 0.05213 2.36920 D85 0.49855 -0.00161 0.00000 -0.01413 -0.01463 0.48392 D86 -2.48559 -0.00961 0.00000 -0.04051 -0.04000 -2.52559 Item Value Threshold Converged? Maximum Force 0.073408 0.000450 NO RMS Force 0.013415 0.000300 NO Maximum Displacement 0.206629 0.001800 NO RMS Displacement 0.032252 0.001200 NO Predicted change in Energy=-4.135831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816457 0.706397 -0.069149 2 6 0 -1.453445 0.511920 0.203088 3 6 0 -2.438062 3.075303 0.326900 4 6 0 -3.331659 2.064119 -0.006381 5 1 0 -3.236495 0.152533 -0.908126 6 1 0 -4.032110 2.270422 -0.813876 7 6 0 -0.736137 1.472438 -1.554574 8 1 0 -1.087217 0.840723 -2.364428 9 6 0 -1.125588 2.756626 -1.622688 10 1 0 -1.782646 2.992585 -2.449538 11 1 0 -2.792480 4.104664 0.314893 12 1 0 -1.064739 -0.506369 0.175539 13 6 0 -1.330739 2.808157 1.277433 14 1 0 -0.515931 3.530722 1.213602 15 1 0 -1.834681 2.990810 2.237523 16 6 0 -0.827414 1.364331 1.257905 17 1 0 0.263258 1.322571 1.267247 18 1 0 -1.171100 0.856986 2.167542 19 6 0 0.721108 1.395975 -1.311001 20 6 0 0.038680 3.593910 -1.262466 21 8 0 1.011928 2.674814 -0.682219 22 8 0 1.527529 0.668287 -1.730374 23 8 0 0.269167 4.800551 -1.521143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403472 0.000000 3 C 2.431411 2.748769 0.000000 4 C 1.453541 2.445585 1.389995 0.000000 5 H 1.089531 2.131483 3.271906 2.115741 0.000000 6 H 2.116272 3.282690 2.119008 1.088688 2.264364 7 C 2.668527 2.127557 3.000944 3.079565 2.900316 8 H 2.876912 2.614264 3.749850 3.477730 2.685855 9 C 3.078305 2.911984 2.371715 2.821128 3.427510 10 H 3.458566 3.646711 2.853948 3.038175 3.543378 11 H 3.419983 3.835794 1.088733 2.134889 4.160801 12 H 2.144572 1.090305 3.838919 3.432117 2.514956 13 C 2.904830 2.538105 1.483592 2.491074 3.932037 14 H 3.861954 3.318620 2.165233 3.401119 4.828598 15 H 3.391632 3.229421 2.005415 2.852158 4.462735 16 C 2.479968 1.493706 2.527525 2.891256 3.458875 17 H 3.413249 2.176387 3.354617 3.885286 4.283633 18 H 2.780767 2.014415 3.148665 3.294105 3.771186 19 C 3.812096 2.793332 3.934872 4.309683 4.167862 20 C 4.232439 3.724640 2.988190 3.908605 4.763969 21 O 4.348224 3.397049 3.616785 4.438068 4.945911 22 O 4.650950 3.556535 5.074644 5.341555 4.861895 23 O 5.328364 4.932821 3.704164 4.769540 5.854018 6 7 8 9 10 6 H 0.000000 7 C 3.471146 0.000000 8 H 3.622244 1.085442 0.000000 9 C 3.055886 1.343670 2.054831 0.000000 10 H 2.873500 2.051095 2.263046 1.082166 0.000000 11 H 2.485003 3.827802 4.554118 2.889629 3.146198 12 H 4.182679 2.648951 2.875168 3.726185 4.432730 13 C 3.458343 3.187155 4.146474 2.907825 3.758796 14 H 4.250005 3.456562 4.512733 3.002573 3.913151 15 H 3.828666 4.229923 5.134153 3.931778 4.687350 16 C 3.922162 2.816035 3.669191 3.213286 4.160386 17 H 4.866177 2.997319 3.904488 3.512425 4.559513 18 H 4.367154 3.797647 4.532776 4.239876 5.123690 19 C 4.858485 1.479438 2.165190 2.314909 3.180285 20 C 4.303973 2.277347 3.172066 1.478623 2.255650 21 O 5.061935 2.294001 3.255784 2.336696 3.321752 22 O 5.858020 2.408682 2.696045 3.378134 4.108141 23 O 5.040116 3.476793 4.269794 2.476547 2.888009 11 12 13 14 15 11 H 0.000000 12 H 4.926066 0.000000 13 C 2.178096 3.503000 0.000000 14 H 2.513914 4.204387 1.090911 0.000000 15 H 2.419619 4.132173 1.099587 1.754714 0.000000 16 C 3.501454 2.174249 1.529166 2.189117 2.149342 17 H 4.240820 2.510065 2.178966 2.342209 2.850579 18 H 4.075364 2.416222 2.150545 2.913437 2.235720 19 C 4.725021 3.002992 3.592259 3.530019 4.654845 20 C 3.280914 4.483043 2.990619 2.538207 4.015361 21 O 4.184760 3.894640 3.057139 2.580904 4.089978 22 O 5.886789 3.425226 4.668580 4.586530 5.695856 23 O 3.637166 5.728999 3.789639 3.115714 4.672141 16 17 18 19 20 16 C 0.000000 17 H 1.091512 0.000000 18 H 1.096795 1.756327 0.000000 19 C 2.999700 2.619615 3.996402 0.000000 20 C 3.474681 3.407178 4.551843 2.301952 0.000000 21 O 2.977352 2.487868 4.023835 1.454433 1.458984 22 O 3.867822 3.318464 4.744677 1.164354 3.315853 23 O 4.553373 4.457746 5.588602 3.440865 1.255397 21 22 23 21 O 0.000000 22 O 2.321773 0.000000 23 O 2.402966 4.324681 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 -2.250447 -0.880517 -0.726126 2 6 0 -1.283891 -1.395840 0.151340 3 6 0 -1.570202 1.334371 0.010960 4 6 0 -2.395419 0.563895 -0.799885 5 1 0 -2.323259 -1.345268 -1.708869 6 1 0 -2.540853 0.905713 -1.823238 7 6 0 0.403363 -0.712081 -0.949635 8 1 0 0.355989 -1.268145 -1.880620 9 6 0 0.410773 0.624903 -1.083311 10 1 0 0.318219 0.983927 -2.099981 11 1 0 -1.620580 2.418173 -0.079447 12 1 0 -1.182770 -2.478958 0.224789 13 6 0 -1.167091 0.838425 1.349835 14 1 0 -0.281695 1.333574 1.751071 15 1 0 -2.016955 1.177430 1.959670 16 6 0 -1.073440 -0.684714 1.447938 17 1 0 -0.171376 -0.994962 1.978432 18 1 0 -1.925905 -1.055324 2.030099 19 6 0 1.490803 -1.137621 -0.041269 20 6 0 1.409442 1.161031 -0.133811 21 8 0 1.727906 0.052776 0.760050 22 8 0 2.202622 -2.058143 -0.082146 23 8 0 2.012701 2.261959 -0.141420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260474 0.8383830 0.6615200 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 815.7095299428 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= 3.52D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.004273 -0.003700 0.011129 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) = -605.527882953 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0027 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 0.011060469 0.048366810 -0.033699496 2 6 -0.020351107 -0.012476094 -0.007251248 3 6 -0.023460855 -0.000419942 -0.010870277 4 6 0.040876284 -0.028361608 -0.037913314 5 1 -0.005826813 -0.012665342 0.023651088 6 1 -0.012564512 0.003582843 0.024494607 7 6 0.000144823 -0.067410508 -0.016515355 8 1 0.001561116 -0.007569001 0.018239002 9 6 -0.009238796 0.039364831 -0.001347704 10 1 0.000215175 0.016501384 0.018663585 11 1 0.009115848 -0.007713317 -0.012603100 12 1 0.001013542 0.011615242 -0.012838574 13 6 -0.003598515 0.015100237 0.027160926 14 1 -0.007686176 -0.005396464 -0.002798164 15 1 0.012924029 -0.001462204 -0.000101392 16 6 0.007489956 -0.015914797 0.025389382 17 1 -0.009860599 -0.000393652 -0.003659725 18 1 0.008365119 0.008925346 0.001220378 19 6 -0.033238554 0.061137060 0.009844641 20 6 0.023615363 0.075782711 -0.020715850 21 8 -0.011505792 0.010171393 -0.023376308 22 8 0.034221536 -0.032539514 0.001882344 23 8 -0.013271540 -0.098225413 0.033144554 ------------------------------------------------------------------- Cartesian Forces: Max 0.098225413 RMS 0.025949329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103676771 RMS 0.012073630 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 --- -0.10551 -0.07360 -0.00274 0.00394 0.00599 Eigenvalues --- 0.01316 0.01599 0.01682 0.01817 0.02353 Eigenvalues --- 0.02507 0.02697 0.02921 0.03051 0.03459 Eigenvalues --- 0.03502 0.03747 0.04338 0.04520 0.04607 Eigenvalues --- 0.04896 0.05224 0.05344 0.05611 0.06168 Eigenvalues --- 0.06460 0.08112 0.08702 0.09087 0.09383 Eigenvalues --- 0.09820 0.10117 0.10944 0.11464 0.11814 Eigenvalues --- 0.13213 0.13593 0.14758 0.16440 0.17180 Eigenvalues --- 0.21007 0.21194 0.24751 0.27023 0.27616 Eigenvalues --- 0.29004 0.29345 0.29731 0.29819 0.29982 Eigenvalues --- 0.30106 0.30120 0.30216 0.30374 0.30881 Eigenvalues --- 0.31565 0.32333 0.33777 0.36789 0.41634 Eigenvalues --- 0.45996 0.54812 0.71792 Eigenvectors required to have negative eigenvalues: R4 R2 R23 R8 D6 1 0.62621 0.23862 -0.22654 0.19777 -0.17652 D32 D30 R25 D77 D80 1 0.17071 0.15040 0.14593 -0.13949 -0.13559 RFO step: Lambda0=3.590263374D-02 Lambda=-1.00944941D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02463755 RMS(Int)= 0.00172833 Iteration 2 RMS(Cart)= 0.00264556 RMS(Int)= 0.00022120 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00022119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65218 -0.00926 0.00000 -0.06512 -0.06520 2.58698 R2 2.74680 -0.02230 0.00000 0.03164 0.03154 2.77834 R3 2.05892 -0.00953 0.00000 -0.01100 -0.01100 2.04792 R4 4.02050 -0.01143 0.00000 0.22170 0.22169 4.24220 R5 2.06038 -0.01016 0.00000 -0.01049 -0.01049 2.04989 R6 2.82270 0.01537 0.00000 0.01063 0.01054 2.83324 R7 2.62671 -0.00656 0.00000 -0.05477 -0.05479 2.57192 R8 4.48189 -0.01329 0.00000 0.10932 0.10954 4.59143 R9 2.05741 -0.01012 0.00000 -0.00970 -0.00970 2.04771 R10 2.80358 0.01524 0.00000 0.01573 0.01561 2.81919 R11 2.05732 -0.00941 0.00000 -0.01038 -0.01038 2.04694 R12 2.05119 -0.00971 0.00000 -0.01407 -0.01407 2.03712 R13 2.53917 0.04457 0.00000 -0.00620 -0.00565 2.53352 R14 2.79573 0.00147 0.00000 -0.00450 -0.00437 2.79136 R15 2.04500 -0.01079 0.00000 -0.01335 -0.01335 2.03164 R16 2.79419 -0.00502 0.00000 0.00601 0.00601 2.80020 R17 2.06152 -0.00915 0.00000 -0.00915 -0.00915 2.05238 R18 2.07792 -0.00625 0.00000 -0.00952 -0.00952 2.06840 R19 2.88971 0.00110 0.00000 0.00743 0.00718 2.89689 R20 2.06266 -0.00987 0.00000 -0.00997 -0.00997 2.05269 R21 2.07264 -0.00574 0.00000 -0.00748 -0.00748 2.06516 R22 2.74848 -0.01048 0.00000 -0.02506 -0.02517 2.72331 R23 2.20031 0.04336 0.00000 0.04544 0.04544 2.24575 R24 2.75708 -0.02487 0.00000 -0.05698 -0.05720 2.69988 R25 2.37236 -0.10368 0.00000 -0.04501 -0.04501 2.32735 A1 2.05475 0.00418 0.00000 0.00470 0.00446 2.05921 A2 2.04130 0.00204 0.00000 0.01567 0.01546 2.05676 A3 1.95136 0.00325 0.00000 0.00418 0.00385 1.95521 A4 1.67561 -0.00661 0.00000 -0.01428 -0.01409 1.66152 A5 2.06093 0.00603 0.00000 0.01420 0.01357 2.07450 A6 2.05436 0.00010 0.00000 0.02243 0.02214 2.07650 A7 1.85519 -0.00595 0.00000 -0.02063 -0.02045 1.83473 A8 1.75632 0.01071 0.00000 -0.02185 -0.02187 1.73445 A9 1.98384 -0.00470 0.00000 -0.00050 -0.00144 1.98240 A10 1.63175 -0.00604 0.00000 -0.00118 -0.00112 1.63063 A11 2.06676 0.00647 0.00000 0.01087 0.01073 2.07749 A12 2.09723 -0.00093 0.00000 0.00872 0.00869 2.10592 A13 1.87352 -0.00694 0.00000 -0.02315 -0.02306 1.85046 A14 1.66035 0.01112 0.00000 0.00078 0.00066 1.66101 A15 2.00456 -0.00457 0.00000 -0.00747 -0.00766 1.99689 A16 2.05105 0.00566 0.00000 0.00693 0.00675 2.05780 A17 1.95306 0.00275 0.00000 0.00361 0.00319 1.95625 A18 2.04161 0.00173 0.00000 0.01539 0.01519 2.05680 A19 1.81789 -0.00927 0.00000 -0.02351 -0.02292 1.79498 A20 1.95588 -0.00542 0.00000 -0.02681 -0.02683 1.92906 A21 1.74441 0.01005 0.00000 -0.01716 -0.01765 1.72676 A22 2.00938 0.01305 0.00000 0.03265 0.03184 2.04121 A23 1.99473 0.00549 0.00000 0.03234 0.03171 2.02644 A24 1.92116 -0.01441 0.00000 -0.00797 -0.00864 1.91251 A25 1.82053 -0.00531 0.00000 0.00367 0.00398 1.82450 A26 1.83670 -0.00770 0.00000 -0.02599 -0.02597 1.81073 A27 1.73087 0.00590 0.00000 -0.01841 -0.01858 1.71229 A28 2.00767 0.01018 0.00000 0.02224 0.02197 2.02964 A29 1.87614 -0.00304 0.00000 -0.00194 -0.00195 1.87419 A30 2.14213 -0.00209 0.00000 0.01052 0.00985 2.15198 A31 1.98310 -0.00353 0.00000 -0.00553 -0.00533 1.97777 A32 1.75935 0.01085 0.00000 0.01486 0.01490 1.77425 A33 1.99052 -0.00451 0.00000 -0.00252 -0.00289 1.98763 A34 1.85811 -0.00223 0.00000 -0.00422 -0.00425 1.85386 A35 1.95929 0.00444 0.00000 0.00601 0.00605 1.96534 A36 1.89530 -0.00452 0.00000 -0.00843 -0.00826 1.88704 A37 1.99313 -0.00338 0.00000 -0.00212 -0.00246 1.99067 A38 1.98559 -0.00305 0.00000 -0.00562 -0.00554 1.98005 A39 1.76233 0.00937 0.00000 0.01300 0.01316 1.77549 A40 1.94433 0.00328 0.00000 0.00867 0.00877 1.95310 A41 1.89972 -0.00405 0.00000 -0.01007 -0.00996 1.88976 A42 1.86327 -0.00180 0.00000 -0.00452 -0.00455 1.85872 A43 1.79537 0.00248 0.00000 0.00705 0.00724 1.80261 A44 2.28525 0.00887 0.00000 0.01249 0.01237 2.29762 A45 2.17335 -0.00951 0.00000 -0.01710 -0.01723 2.15611 A46 1.83944 0.00294 0.00000 0.00384 0.00385 1.84329 A47 2.26352 0.01082 0.00000 0.01125 0.01125 2.27477 A48 2.17119 -0.01311 0.00000 -0.01443 -0.01444 2.15675 A49 1.82201 0.01503 0.00000 0.01782 0.01768 1.83970 D1 -1.20460 -0.00807 0.00000 -0.00624 -0.00601 -1.21061 D2 3.12242 0.00105 0.00000 0.02226 0.02259 -3.13818 D3 0.63413 0.00056 0.00000 -0.03403 -0.03428 0.59985 D4 1.19650 0.00588 0.00000 0.02824 0.02844 1.22494 D5 -0.75967 0.01501 0.00000 0.05673 0.05704 -0.70263 D6 3.03523 0.01452 0.00000 0.00044 0.00017 3.03540 D7 -0.00621 -0.00030 0.00000 0.00011 -0.00001 -0.00623 D8 2.42896 0.01305 0.00000 0.03890 0.03871 2.46767 D9 -2.44327 -0.01306 0.00000 -0.03731 -0.03724 -2.48051 D10 -0.00809 0.00029 0.00000 0.00148 0.00148 -0.00661 D11 -1.13874 -0.00562 0.00000 -0.00262 -0.00265 -1.14139 D12 1.04442 0.00100 0.00000 0.00588 0.00590 1.05032 D13 3.07874 -0.01229 0.00000 -0.02326 -0.02297 3.05577 D14 0.98348 -0.00358 0.00000 0.00071 0.00057 0.98405 D15 -3.11654 0.00304 0.00000 0.00921 0.00911 -3.10742 D16 -1.08222 -0.01026 0.00000 -0.01993 -0.01975 -1.10198 D17 3.05535 -0.00634 0.00000 -0.01708 -0.01724 3.03810 D18 -1.04467 0.00028 0.00000 -0.00859 -0.00870 -1.05337 D19 0.98964 -0.01302 0.00000 -0.03772 -0.03756 0.95208 D20 -0.65874 0.00239 0.00000 0.04940 0.04952 -0.60922 D21 -2.91755 0.00371 0.00000 0.04418 0.04440 -2.87315 D22 1.37645 0.00173 0.00000 0.04436 0.04454 1.42099 D23 1.13264 0.00089 0.00000 0.02696 0.02663 1.15927 D24 -1.12618 0.00221 0.00000 0.02173 0.02151 -1.10467 D25 -3.11536 0.00023 0.00000 0.02191 0.02164 -3.09372 D26 3.10834 -0.00188 0.00000 -0.00935 -0.00937 3.09897 D27 0.84953 -0.00057 0.00000 -0.01457 -0.01449 0.83504 D28 -1.13966 -0.00254 0.00000 -0.01439 -0.01436 -1.15402 D29 1.12048 0.00900 0.00000 0.02639 0.02631 1.14679 D30 -1.27908 -0.00555 0.00000 -0.00945 -0.00960 -1.28869 D31 3.07310 -0.00097 0.00000 0.00162 0.00154 3.07464 D32 0.67354 -0.01552 0.00000 -0.03421 -0.03437 0.63916 D33 -0.58986 -0.00023 0.00000 0.02493 0.02496 -0.56490 D34 -2.98943 -0.01478 0.00000 -0.01090 -0.01095 -3.00038 D35 -1.01313 0.00299 0.00000 0.00563 0.00570 -1.00743 D36 1.10688 0.00845 0.00000 0.02053 0.02039 1.12727 D37 -2.94732 0.00569 0.00000 0.01286 0.01292 -2.93440 D38 -3.12907 0.00025 0.00000 0.00040 0.00046 -3.12860 D39 -1.00905 0.00570 0.00000 0.01531 0.01515 -0.99390 D40 1.21993 0.00295 0.00000 0.00764 0.00768 1.22761 D41 1.09389 0.00258 0.00000 0.01438 0.01442 1.10831 D42 -3.06928 0.00804 0.00000 0.02928 0.02910 -3.04018 D43 -0.84029 0.00529 0.00000 0.02161 0.02163 -0.81866 D44 2.80097 -0.00386 0.00000 -0.01198 -0.01190 2.78907 D45 -1.50172 -0.00178 0.00000 -0.01077 -0.01066 -1.51238 D46 0.52534 -0.00263 0.00000 -0.01300 -0.01284 0.51249 D47 1.10694 -0.00329 0.00000 -0.01248 -0.01241 1.09454 D48 3.08743 -0.00120 0.00000 -0.01127 -0.01116 3.07627 D49 -1.16869 -0.00206 0.00000 -0.01350 -0.01335 -1.18204 D50 -0.84443 -0.00005 0.00000 0.01554 0.01547 -0.82896 D51 1.13606 0.00203 0.00000 0.01675 0.01671 1.15277 D52 -3.12006 0.00118 0.00000 0.01452 0.01452 -3.10554 D53 -0.01934 -0.00176 0.00000 -0.00475 -0.00452 -0.02386 D54 -2.02182 0.00587 0.00000 0.01336 0.01356 -2.00826 D55 1.80710 0.00163 0.00000 -0.02430 -0.02415 1.78295 D56 2.05397 -0.00869 0.00000 -0.03255 -0.03276 2.02121 D57 0.05148 -0.00107 0.00000 -0.01445 -0.01468 0.03681 D58 -2.40278 -0.00531 0.00000 -0.05211 -0.05238 -2.45516 D59 -1.94405 -0.00278 0.00000 0.03494 0.03503 -1.90902 D60 2.33666 0.00484 0.00000 0.05304 0.05311 2.38976 D61 -0.11761 0.00060 0.00000 0.01538 0.01540 -0.10221 D62 -1.64245 0.00027 0.00000 0.01048 0.01032 -1.63213 D63 1.75423 -0.00584 0.00000 0.00303 0.00277 1.75700 D64 2.71067 0.00350 0.00000 0.03547 0.03577 2.74644 D65 -0.17584 -0.00261 0.00000 0.02802 0.02821 -0.14762 D66 0.41778 -0.00645 0.00000 -0.03180 -0.03167 0.38611 D67 -2.46872 -0.01256 0.00000 -0.03924 -0.03923 -2.50795 D68 1.65976 -0.00023 0.00000 0.00111 0.00135 1.66111 D69 -1.62353 0.00350 0.00000 0.00491 0.00518 -1.61835 D70 -0.22978 0.00408 0.00000 0.00476 0.00464 -0.22514 D71 2.77012 0.00781 0.00000 0.00856 0.00847 2.77859 D72 -2.61892 -0.00646 0.00000 -0.04158 -0.04174 -2.66066 D73 0.38097 -0.00273 0.00000 -0.03778 -0.03791 0.34307 D74 0.09079 -0.00091 0.00000 -0.02712 -0.02700 0.06379 D75 2.37005 -0.00524 0.00000 -0.02896 -0.02896 2.34109 D76 -1.86323 -0.00802 0.00000 -0.03563 -0.03558 -1.89881 D77 -2.19655 0.00415 0.00000 -0.02251 -0.02237 -2.21893 D78 0.08271 -0.00018 0.00000 -0.02435 -0.02433 0.05838 D79 2.13262 -0.00297 0.00000 -0.03103 -0.03096 2.10166 D80 2.03701 0.00714 0.00000 -0.01551 -0.01544 2.02157 D81 -1.96691 0.00281 0.00000 -0.01735 -0.01740 -1.98431 D82 0.08300 0.00003 0.00000 -0.02403 -0.02403 0.05897 D83 -0.53890 0.00011 0.00000 0.02527 0.02538 -0.51353 D84 2.36920 0.00907 0.00000 0.03743 0.03740 2.40660 D85 0.48392 -0.00201 0.00000 -0.01985 -0.01986 0.46406 D86 -2.52559 -0.00787 0.00000 -0.02594 -0.02588 -2.55147 Item Value Threshold Converged? Maximum Force 0.103677 0.000450 NO RMS Force 0.012074 0.000300 NO Maximum Displacement 0.126992 0.001800 NO RMS Displacement 0.026146 0.001200 NO Predicted change in Energy=-1.993709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815487 0.697582 -0.052833 2 6 0 -1.493680 0.492317 0.238323 3 6 0 -2.456104 3.066249 0.330594 4 6 0 -3.326201 2.075483 -0.006513 5 1 0 -3.247810 0.131150 -0.869340 6 1 0 -4.035707 2.273749 -0.800617 7 6 0 -0.719564 1.482386 -1.621775 8 1 0 -1.076650 0.833453 -2.405008 9 6 0 -1.109928 2.764092 -1.669369 10 1 0 -1.777634 3.029116 -2.469224 11 1 0 -2.796529 4.094770 0.309440 12 1 0 -1.101086 -0.518362 0.205290 13 6 0 -1.339353 2.805869 1.284897 14 1 0 -0.533543 3.530338 1.211648 15 1 0 -1.825635 2.985921 2.248822 16 6 0 -0.833930 1.358707 1.268835 17 1 0 0.250892 1.308582 1.245317 18 1 0 -1.146810 0.876102 2.198078 19 6 0 0.727307 1.416050 -1.331844 20 6 0 0.049493 3.595174 -1.268385 21 8 0 0.998438 2.686267 -0.707471 22 8 0 1.576498 0.678321 -1.715149 23 8 0 0.287790 4.785158 -1.478007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368970 0.000000 3 C 2.426263 2.749527 0.000000 4 C 1.470233 2.434028 1.361002 0.000000 5 H 1.083712 2.105786 3.268248 2.128625 0.000000 6 H 2.128948 3.273346 2.098294 1.083195 2.283908 7 C 2.733201 2.244873 3.055476 3.123362 2.963786 8 H 2.928266 2.697682 3.791014 3.515096 2.750535 9 C 3.129310 2.991240 2.429679 2.855020 3.484677 10 H 3.514560 3.721127 2.881090 3.061441 3.622051 11 H 3.416502 3.831466 1.083601 2.111373 4.159742 12 H 2.117620 1.084755 3.834216 3.424037 2.486990 13 C 2.900580 2.543944 1.491853 2.479671 3.929003 14 H 3.851063 3.331485 2.165150 3.376308 4.822057 15 H 3.393217 3.220304 2.020778 2.857819 4.460407 16 C 2.471934 1.499285 2.535241 2.889929 3.450435 17 H 3.385438 2.173443 3.354689 3.866627 4.254296 18 H 2.807660 2.026882 3.162040 3.323926 3.791861 19 C 3.834508 2.872540 3.952336 4.315354 4.203146 20 C 4.252260 3.778793 3.019025 3.911150 4.799053 21 O 4.350798 3.452332 3.627096 4.423449 4.958372 22 O 4.696082 3.643712 5.113623 5.376611 4.928360 23 O 5.326323 4.954584 3.708725 4.750638 5.876285 6 7 8 9 10 6 H 0.000000 7 C 3.506759 0.000000 8 H 3.661221 1.077998 0.000000 9 C 3.091172 1.340679 2.066311 0.000000 10 H 2.907528 2.056711 2.305740 1.075099 0.000000 11 H 2.466557 3.855894 4.578471 2.920789 3.145589 12 H 4.173695 2.736187 2.939670 3.780071 4.493923 13 C 3.450050 3.253381 4.192235 2.963456 3.786206 14 H 4.230056 3.500999 4.544046 3.036381 3.917627 15 H 3.832843 4.297154 5.181914 3.989194 4.718488 16 C 3.920626 2.895514 3.719130 3.268689 4.201658 17 H 4.846888 3.031865 3.913181 3.530685 4.568694 18 H 4.392188 3.891195 4.603819 4.303838 5.178525 19 C 4.868690 1.477124 2.178385 2.303600 3.189098 20 C 4.319008 2.276007 3.191741 1.481803 2.258502 21 O 5.051877 2.288409 3.258918 2.318731 3.305737 22 O 5.905810 2.434571 2.745754 3.401385 4.164741 23 O 5.045657 3.455971 4.282172 2.464739 2.886550 11 12 13 14 15 11 H 0.000000 12 H 4.915929 0.000000 13 C 2.176268 3.503260 0.000000 14 H 2.500733 4.210325 1.086071 0.000000 15 H 2.435854 4.120801 1.094551 1.744025 0.000000 16 C 3.501182 2.173911 1.532967 2.193054 2.142821 17 H 4.233849 2.499445 2.184562 2.356411 2.851746 18 H 4.080239 2.432658 2.143589 2.897259 2.216916 19 C 4.720886 3.073720 3.612480 3.539675 4.669387 20 C 3.292259 4.518488 3.011835 2.548470 4.032127 21 O 4.173699 3.938374 3.073939 2.596620 4.099372 22 O 5.907151 3.505652 4.693497 4.599174 5.710743 23 O 3.631063 5.734962 3.768132 3.079513 4.646834 16 17 18 19 20 16 C 0.000000 17 H 1.086234 0.000000 18 H 1.092837 1.745956 0.000000 19 C 3.033856 2.623028 4.032891 0.000000 20 C 3.495671 3.404080 4.565180 2.282989 0.000000 21 O 3.004293 2.504041 4.039926 1.441112 1.428717 22 O 3.895799 3.304363 4.771673 1.188399 3.322554 23 O 4.532545 4.416383 5.554493 3.400798 1.231580 21 22 23 21 O 0.000000 22 O 2.319787 0.000000 23 O 2.346080 4.310813 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 -2.258279 -0.894706 -0.719934 2 6 0 -1.340137 -1.406268 0.157219 3 6 0 -1.595679 1.326639 -0.003456 4 6 0 -2.389790 0.567077 -0.806436 5 1 0 -2.350695 -1.369174 -1.689868 6 1 0 -2.548320 0.902198 -1.824215 7 6 0 0.454477 -0.709282 -0.997350 8 1 0 0.389668 -1.280819 -1.909064 9 6 0 0.447833 0.626161 -1.115540 10 1 0 0.342698 1.015480 -2.112141 11 1 0 -1.632193 2.405605 -0.096678 12 1 0 -1.229045 -2.482847 0.230224 13 6 0 -1.188698 0.837740 1.345978 14 1 0 -0.308404 1.339145 1.737418 15 1 0 -2.029249 1.168850 1.963944 16 6 0 -1.092592 -0.688662 1.450130 17 1 0 -0.182439 -1.004077 1.952165 18 1 0 -1.924378 -1.043331 2.063836 19 6 0 1.510400 -1.116969 -0.048292 20 6 0 1.416207 1.162593 -0.130535 21 8 0 1.725453 0.071305 0.738195 22 8 0 2.240307 -2.054694 -0.034119 23 8 0 1.995479 2.248767 -0.092367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255129 0.8261748 0.6558878 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 813.7695490065 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= 3.51D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000393 0.003361 -0.001811 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) = -605.543756531 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0024 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 0.005666669 0.044875376 -0.035154338 2 6 -0.014401824 -0.018558181 0.011681221 3 6 -0.020935316 0.006988027 0.006744213 4 6 0.033548019 -0.030108158 -0.038193050 5 1 -0.007242521 -0.013207704 0.020467086 6 1 -0.014040107 0.003972886 0.021115656 7 6 0.004192979 -0.039022545 -0.025854736 8 1 -0.001112864 -0.009436431 0.016607413 9 6 0.002472923 0.019042364 -0.009232773 10 1 -0.004164115 0.015511591 0.016910454 11 1 0.007525052 -0.004151968 -0.013100569 12 1 0.002731488 0.008150556 -0.014098428 13 6 -0.004207501 0.011234847 0.020537575 14 1 -0.004225822 -0.003730151 -0.003168932 15 1 0.009779228 -0.000034890 0.000655882 16 6 0.004903263 -0.012430076 0.018783693 17 1 -0.006012432 0.000437289 -0.003506767 18 1 0.006925276 0.005803494 0.001295321 19 6 0.001922906 0.025459888 -0.001775468 20 6 0.014212130 0.058274450 -0.012040739 21 8 -0.002281814 0.002113539 -0.016927104 22 8 -0.003092335 -0.003243725 0.016104859 23 8 -0.012163281 -0.067940479 0.022149531 ------------------------------------------------------------------- Cartesian Forces: Max 0.067940479 RMS 0.019028494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071769268 RMS 0.008377288 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 --- -0.12117 -0.03568 0.00190 0.00393 0.00600 Eigenvalues --- 0.01353 0.01632 0.01689 0.01816 0.02351 Eigenvalues --- 0.02507 0.02711 0.02915 0.03064 0.03450 Eigenvalues --- 0.03502 0.03749 0.04321 0.04517 0.04594 Eigenvalues --- 0.04892 0.05278 0.05343 0.05603 0.06188 Eigenvalues --- 0.06437 0.08092 0.09062 0.09377 0.09748 Eigenvalues --- 0.09820 0.10916 0.11221 0.11690 0.11816 Eigenvalues --- 0.13205 0.13597 0.15228 0.17157 0.17345 Eigenvalues --- 0.20948 0.21189 0.24802 0.27234 0.27657 Eigenvalues --- 0.29004 0.29346 0.29730 0.29963 0.30069 Eigenvalues --- 0.30106 0.30188 0.30255 0.30403 0.30885 Eigenvalues --- 0.31568 0.33608 0.33786 0.36789 0.41648 Eigenvalues --- 0.46116 0.53899 0.71826 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 D6 1 0.67778 0.30525 -0.23241 0.22726 -0.13882 R25 R1 D20 D77 D80 1 0.13488 -0.12479 0.12353 -0.11720 -0.11037 RFO step: Lambda0=6.322364766D-03 Lambda=-6.48089587D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.03024162 RMS(Int)= 0.00136949 Iteration 2 RMS(Cart)= 0.00127674 RMS(Int)= 0.00063451 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00063450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58698 0.00041 0.00000 -0.01633 -0.01618 2.57080 R2 2.77834 -0.01814 0.00000 -0.01945 -0.01919 2.75915 R3 2.04792 -0.00563 0.00000 -0.00663 -0.00663 2.04129 R4 4.24220 -0.00177 0.00000 0.13742 0.13751 4.37971 R5 2.04989 -0.00618 0.00000 -0.00720 -0.00720 2.04269 R6 2.83324 0.01182 0.00000 0.01720 0.01711 2.85034 R7 2.57192 0.00277 0.00000 -0.01322 -0.01313 2.55879 R8 4.59143 -0.00412 0.00000 0.18160 0.18144 4.77287 R9 2.04771 -0.00605 0.00000 -0.00683 -0.00683 2.04087 R10 2.81919 0.01210 0.00000 0.01801 0.01798 2.83718 R11 2.04694 -0.00556 0.00000 -0.00669 -0.00669 2.04025 R12 2.03712 -0.00602 0.00000 -0.01020 -0.01020 2.02692 R13 2.53352 0.03069 0.00000 0.00000 0.00063 2.53414 R14 2.79136 0.00152 0.00000 0.01011 0.01030 2.80166 R15 2.03164 -0.00617 0.00000 -0.00728 -0.00728 2.02437 R16 2.80020 -0.00219 0.00000 -0.00632 -0.00606 2.79414 R17 2.05238 -0.00541 0.00000 -0.00404 -0.00404 2.04833 R18 2.06840 -0.00377 0.00000 -0.00627 -0.00627 2.06213 R19 2.89689 0.00289 0.00000 0.02086 0.02071 2.91760 R20 2.05269 -0.00595 0.00000 -0.00473 -0.00473 2.04795 R21 2.06516 -0.00344 0.00000 -0.00574 -0.00574 2.05942 R22 2.72331 -0.00888 0.00000 -0.02596 -0.02648 2.69683 R23 2.24575 -0.00539 0.00000 -0.00678 -0.00678 2.23897 R24 2.69988 -0.01165 0.00000 0.02462 0.02399 2.72387 R25 2.32735 -0.07177 0.00000 -0.07756 -0.07756 2.24979 A1 2.05921 0.00294 0.00000 0.01217 0.01195 2.07116 A2 2.05676 0.00220 0.00000 0.01497 0.01298 2.06974 A3 1.95521 0.00299 0.00000 0.03120 0.02934 1.98455 A4 1.66152 -0.00588 0.00000 -0.01882 -0.01865 1.64287 A5 2.07450 0.00448 0.00000 0.01258 0.01142 2.08592 A6 2.07650 0.00075 0.00000 0.00990 0.00971 2.08621 A7 1.83473 -0.00512 0.00000 -0.04020 -0.04006 1.79467 A8 1.73445 0.00718 0.00000 0.00319 0.00321 1.73766 A9 1.98240 -0.00288 0.00000 0.00945 0.00901 1.99141 A10 1.63063 -0.00515 0.00000 -0.02422 -0.02409 1.60654 A11 2.07749 0.00477 0.00000 0.01444 0.01320 2.09069 A12 2.10592 -0.00033 0.00000 0.01115 0.01072 2.11665 A13 1.85046 -0.00570 0.00000 -0.03181 -0.03153 1.81893 A14 1.66101 0.00760 0.00000 -0.01063 -0.01063 1.65038 A15 1.99689 -0.00285 0.00000 0.00636 0.00549 2.00238 A16 2.05780 0.00394 0.00000 0.01149 0.01120 2.06900 A17 1.95625 0.00278 0.00000 0.03242 0.03064 1.98689 A18 2.05680 0.00185 0.00000 0.01436 0.01235 2.06915 A19 1.79498 -0.00877 0.00000 -0.06078 -0.05970 1.73527 A20 1.92906 -0.00351 0.00000 -0.00622 -0.00634 1.92272 A21 1.72676 0.00493 0.00000 -0.03182 -0.03199 1.69476 A22 2.04121 0.01087 0.00000 0.05253 0.05117 2.09239 A23 2.02644 0.00478 0.00000 0.03050 0.02771 2.05416 A24 1.91251 -0.00977 0.00000 -0.00607 -0.00662 1.90589 A25 1.82450 -0.00358 0.00000 -0.01203 -0.01173 1.81277 A26 1.81073 -0.00758 0.00000 -0.06122 -0.06060 1.75013 A27 1.71229 0.00307 0.00000 -0.02990 -0.03013 1.68216 A28 2.02964 0.00907 0.00000 0.05375 0.05226 2.08190 A29 1.87419 -0.00140 0.00000 0.01765 0.01709 1.89128 A30 2.15198 -0.00207 0.00000 0.00179 -0.00236 2.14962 A31 1.97777 -0.00297 0.00000 -0.01383 -0.01380 1.96397 A32 1.77425 0.00830 0.00000 0.02752 0.02760 1.80185 A33 1.98763 -0.00298 0.00000 -0.00290 -0.00307 1.98456 A34 1.85386 -0.00157 0.00000 -0.00294 -0.00287 1.85099 A35 1.96534 0.00282 0.00000 0.00137 0.00122 1.96656 A36 1.88704 -0.00307 0.00000 -0.00629 -0.00624 1.88080 A37 1.99067 -0.00227 0.00000 -0.00312 -0.00337 1.98729 A38 1.98005 -0.00252 0.00000 -0.01066 -0.01060 1.96945 A39 1.77549 0.00709 0.00000 0.02355 0.02364 1.79913 A40 1.95310 0.00201 0.00000 -0.00033 -0.00039 1.95271 A41 1.88976 -0.00263 0.00000 -0.00556 -0.00550 1.88427 A42 1.85872 -0.00127 0.00000 -0.00137 -0.00135 1.85736 A43 1.80261 0.00324 0.00000 0.01258 0.01239 1.81500 A44 2.29762 0.00347 0.00000 -0.01517 -0.01571 2.28191 A45 2.15611 -0.00525 0.00000 0.01319 0.01292 2.16904 A46 1.84329 0.00082 0.00000 -0.00961 -0.00969 1.83360 A47 2.27477 0.00648 0.00000 0.01072 0.01056 2.28532 A48 2.15675 -0.00680 0.00000 0.00268 0.00249 2.15924 A49 1.83970 0.01044 0.00000 0.01955 0.01882 1.85852 D1 -1.21061 -0.00601 0.00000 -0.02690 -0.02701 -1.23763 D2 -3.13818 0.00233 0.00000 0.02849 0.02857 -3.10960 D3 0.59985 -0.00094 0.00000 -0.03207 -0.03226 0.56759 D4 1.22494 0.00686 0.00000 0.06922 0.06928 1.29422 D5 -0.70263 0.01521 0.00000 0.12461 0.12487 -0.57776 D6 3.03540 0.01193 0.00000 0.06406 0.06404 3.09944 D7 -0.00623 -0.00010 0.00000 0.00080 0.00086 -0.00536 D8 2.46767 0.01216 0.00000 0.08551 0.08635 2.55403 D9 -2.48051 -0.01195 0.00000 -0.08430 -0.08506 -2.56556 D10 -0.00661 0.00030 0.00000 0.00041 0.00043 -0.00617 D11 -1.14139 -0.00453 0.00000 -0.01820 -0.01799 -1.15938 D12 1.05032 0.00113 0.00000 0.00355 0.00334 1.05367 D13 3.05577 -0.00866 0.00000 -0.02088 -0.02110 3.03467 D14 0.98405 -0.00333 0.00000 -0.02279 -0.02226 0.96179 D15 -3.10742 0.00233 0.00000 -0.00104 -0.00093 -3.10835 D16 -1.10198 -0.00747 0.00000 -0.02547 -0.02537 -1.12735 D17 3.03810 -0.00532 0.00000 -0.02447 -0.02412 3.01399 D18 -1.05337 0.00034 0.00000 -0.00272 -0.00278 -1.05615 D19 0.95208 -0.00946 0.00000 -0.02715 -0.02723 0.92485 D20 -0.60922 0.00287 0.00000 0.02829 0.02816 -0.58105 D21 -2.87315 0.00446 0.00000 0.04171 0.04161 -2.83154 D22 1.42099 0.00298 0.00000 0.03444 0.03438 1.45536 D23 1.15927 0.00046 0.00000 0.01082 0.01079 1.17005 D24 -1.10467 0.00205 0.00000 0.02423 0.02424 -1.08043 D25 -3.09372 0.00057 0.00000 0.01696 0.01700 -3.07672 D26 3.09897 -0.00258 0.00000 -0.03024 -0.03031 3.06866 D27 0.83504 -0.00098 0.00000 -0.01682 -0.01686 0.81818 D28 -1.15402 -0.00246 0.00000 -0.02409 -0.02409 -1.17811 D29 1.14679 0.00684 0.00000 0.01324 0.01324 1.16003 D30 -1.28869 -0.00655 0.00000 -0.08312 -0.08321 -1.37190 D31 3.07464 -0.00174 0.00000 -0.03511 -0.03530 3.03934 D32 0.63916 -0.01512 0.00000 -0.13148 -0.13176 0.50741 D33 -0.56490 0.00111 0.00000 0.03879 0.03908 -0.52581 D34 -3.00038 -0.01227 0.00000 -0.05757 -0.05737 -3.05775 D35 -1.00743 0.00200 0.00000 0.00576 0.00580 -1.00163 D36 1.12727 0.00712 0.00000 0.03269 0.03240 1.15967 D37 -2.93440 0.00337 0.00000 -0.00015 0.00003 -2.93437 D38 -3.12860 0.00023 0.00000 0.00721 0.00714 -3.12146 D39 -0.99390 0.00534 0.00000 0.03414 0.03374 -0.96017 D40 1.22761 0.00159 0.00000 0.00130 0.00136 1.22898 D41 1.10831 0.00189 0.00000 0.01227 0.01238 1.12068 D42 -3.04018 0.00700 0.00000 0.03921 0.03897 -3.00120 D43 -0.81866 0.00325 0.00000 0.00637 0.00660 -0.81206 D44 2.78907 -0.00438 0.00000 -0.06261 -0.06260 2.72647 D45 -1.51238 -0.00279 0.00000 -0.05632 -0.05641 -1.56879 D46 0.51249 -0.00282 0.00000 -0.04871 -0.04866 0.46383 D47 1.09454 -0.00291 0.00000 -0.02954 -0.02937 1.06516 D48 3.07627 -0.00132 0.00000 -0.02326 -0.02318 3.05309 D49 -1.18204 -0.00135 0.00000 -0.01564 -0.01544 -1.19748 D50 -0.82896 0.00035 0.00000 0.01020 0.01027 -0.81870 D51 1.15277 0.00194 0.00000 0.01648 0.01646 1.16923 D52 -3.10554 0.00191 0.00000 0.02410 0.02420 -3.08134 D53 -0.02386 -0.00128 0.00000 -0.00425 -0.00421 -0.02807 D54 -2.00826 0.00578 0.00000 0.05157 0.05283 -1.95543 D55 1.78295 0.00025 0.00000 -0.03579 -0.03628 1.74667 D56 2.02121 -0.00806 0.00000 -0.05297 -0.05361 1.96760 D57 0.03681 -0.00099 0.00000 0.00284 0.00342 0.04023 D58 -2.45516 -0.00653 0.00000 -0.08452 -0.08569 -2.54085 D59 -1.90902 -0.00036 0.00000 0.03939 0.03951 -1.86951 D60 2.38976 0.00670 0.00000 0.09520 0.09655 2.48631 D61 -0.10221 0.00117 0.00000 0.00784 0.00744 -0.09477 D62 -1.63213 -0.00068 0.00000 -0.01397 -0.01416 -1.64629 D63 1.75700 -0.00642 0.00000 -0.06506 -0.06511 1.69189 D64 2.74644 0.00508 0.00000 0.06471 0.06517 2.81161 D65 -0.14762 -0.00065 0.00000 0.01362 0.01422 -0.13340 D66 0.38611 -0.00566 0.00000 -0.03796 -0.03782 0.34830 D67 -2.50795 -0.01139 0.00000 -0.08905 -0.08876 -2.59671 D68 1.66111 0.00082 0.00000 0.01290 0.01236 1.67348 D69 -1.61835 0.00426 0.00000 0.04365 0.04330 -1.57504 D70 -0.22514 0.00388 0.00000 0.03266 0.03238 -0.19277 D71 2.77859 0.00732 0.00000 0.06341 0.06331 2.84190 D72 -2.66066 -0.00731 0.00000 -0.08705 -0.08665 -2.74731 D73 0.34307 -0.00387 0.00000 -0.05630 -0.05571 0.28735 D74 0.06379 -0.00074 0.00000 0.01212 0.01210 0.07589 D75 2.34109 -0.00452 0.00000 -0.00619 -0.00627 2.33482 D76 -1.89881 -0.00654 0.00000 -0.01152 -0.01154 -1.91035 D77 -2.21893 0.00364 0.00000 0.03342 0.03348 -2.18545 D78 0.05838 -0.00014 0.00000 0.01510 0.01511 0.07348 D79 2.10166 -0.00216 0.00000 0.00978 0.00984 2.11150 D80 2.02157 0.00589 0.00000 0.04022 0.04023 2.06180 D81 -1.98431 0.00211 0.00000 0.02190 0.02186 -1.96245 D82 0.05897 0.00009 0.00000 0.01658 0.01659 0.07556 D83 -0.51353 0.00244 0.00000 0.05284 0.05294 -0.46059 D84 2.40660 0.00903 0.00000 0.09335 0.09435 2.50095 D85 0.46406 -0.00362 0.00000 -0.05326 -0.05314 0.41092 D86 -2.55147 -0.00804 0.00000 -0.08228 -0.08213 -2.63360 Item Value Threshold Converged? Maximum Force 0.071769 0.000450 NO RMS Force 0.008377 0.000300 NO Maximum Displacement 0.152376 0.001800 NO RMS Displacement 0.030040 0.001200 NO Predicted change in Energy=-3.018902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811015 0.705712 -0.074018 2 6 0 -1.506437 0.485055 0.242366 3 6 0 -2.480524 3.064974 0.349513 4 6 0 -3.323506 2.071822 -0.019930 5 1 0 -3.264891 0.101841 -0.846141 6 1 0 -4.077738 2.284678 -0.762548 7 6 0 -0.695722 1.488793 -1.682918 8 1 0 -1.063525 0.793199 -2.411853 9 6 0 -1.079349 2.772842 -1.731474 10 1 0 -1.781186 3.082118 -2.479368 11 1 0 -2.809983 4.092531 0.305351 12 1 0 -1.104957 -0.516508 0.178147 13 6 0 -1.343198 2.810223 1.295929 14 1 0 -0.542506 3.532671 1.186978 15 1 0 -1.786632 2.996634 2.275422 16 6 0 -0.835765 1.352169 1.278413 17 1 0 0.245832 1.301438 1.233170 18 1 0 -1.127078 0.883649 2.218249 19 6 0 0.743232 1.422777 -1.332090 20 6 0 0.052370 3.614218 -1.287011 21 8 0 1.011180 2.690670 -0.734370 22 8 0 1.577704 0.637935 -1.634515 23 8 0 0.258465 4.779032 -1.421590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360409 0.000000 3 C 2.419654 2.759766 0.000000 4 C 1.460079 2.426596 1.354052 0.000000 5 H 1.080203 2.103298 3.290134 2.137027 0.000000 6 H 2.138177 3.295465 2.096816 1.079656 2.330770 7 C 2.770602 2.317641 3.130597 3.163968 3.037179 8 H 2.920077 2.708505 3.846295 3.530394 2.788448 9 C 3.165258 3.051625 2.525695 2.908100 3.562956 10 H 3.534624 3.772010 2.914093 3.073806 3.708216 11 H 3.408000 3.836284 1.079984 2.110160 4.178335 12 H 2.113774 1.080943 3.840386 3.414768 2.469177 13 C 2.908644 2.557938 1.501370 2.489647 3.951798 14 H 3.837700 3.333079 2.162406 3.365214 4.828618 15 H 3.437666 3.243432 2.048239 2.913056 4.506577 16 C 2.479634 1.508337 2.549861 2.896972 3.460882 17 H 3.377564 2.172238 3.365104 3.860560 4.252969 18 H 2.849875 2.051074 3.175243 3.353430 3.817323 19 C 3.837916 2.901593 3.989637 4.322196 4.248067 20 C 4.257902 3.815826 3.065196 3.921863 4.851327 21 O 4.357212 3.486709 3.675173 4.436541 4.999931 22 O 4.658390 3.613582 5.127972 5.355816 4.935550 23 O 5.275376 4.931720 3.684678 4.703631 5.883986 6 7 8 9 10 6 H 0.000000 7 C 3.594238 0.000000 8 H 3.745690 1.072602 0.000000 9 C 3.188645 1.341011 2.093359 0.000000 10 H 2.976161 2.085965 2.399738 1.071248 0.000000 11 H 2.452742 3.899072 4.617239 2.980826 3.135924 12 H 4.191536 2.766272 2.902610 3.803568 4.524354 13 C 3.462837 3.322489 4.230159 3.039109 3.810332 14 H 4.225637 3.526644 4.552774 3.063152 3.896078 15 H 3.871087 4.374028 5.229585 4.074990 4.755562 16 C 3.942777 2.967787 3.739303 3.337224 4.243520 17 H 4.862397 3.070047 3.906266 3.565143 4.589397 18 H 4.422039 3.971318 4.631421 4.378542 5.227688 19 C 4.930417 1.482575 2.196959 2.303039 3.231462 20 C 4.370415 2.287754 3.235527 1.478596 2.250949 21 O 5.105165 2.292982 3.273949 2.317602 3.315955 22 O 5.954503 2.427914 2.757617 3.409862 4.239097 23 O 5.045671 3.435759 4.314527 2.431167 2.856324 11 12 13 14 15 11 H 0.000000 12 H 4.915946 0.000000 13 C 2.185639 3.517575 0.000000 14 H 2.496429 4.210694 1.083932 0.000000 15 H 2.475766 4.147940 1.091233 1.737785 0.000000 16 C 3.514821 2.185178 1.543929 2.202033 2.145330 17 H 4.241350 2.498525 2.192119 2.366857 2.844449 18 H 4.097349 2.474459 2.146873 2.902165 2.214268 19 C 4.736468 3.075296 3.631071 3.528523 4.678823 20 C 3.310205 4.533099 3.043944 2.545809 4.056386 21 O 4.200894 3.949267 3.111190 2.610456 4.120706 22 O 5.911776 3.437317 4.673115 4.564604 5.671845 23 O 3.587335 5.697440 3.718392 2.999932 4.585549 16 17 18 19 20 16 C 0.000000 17 H 1.083731 0.000000 18 H 1.089800 1.740635 0.000000 19 C 3.051711 2.615853 4.048904 0.000000 20 C 3.533702 3.426031 4.597167 2.298203 0.000000 21 O 3.042053 2.527239 4.068836 1.427101 1.441412 22 O 3.849690 3.230748 4.713811 1.184812 3.362389 23 O 4.497860 4.375108 5.508372 3.392265 1.190537 21 22 23 21 O 0.000000 22 O 2.311911 0.000000 23 O 2.323813 4.351369 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 -2.237443 -0.901768 -0.733307 2 6 0 -1.341710 -1.421043 0.149149 3 6 0 -1.636910 1.319597 0.014770 4 6 0 -2.389675 0.548573 -0.805183 5 1 0 -2.378043 -1.400706 -1.681005 6 1 0 -2.614816 0.915182 -1.795419 7 6 0 0.507957 -0.698962 -1.046172 8 1 0 0.398248 -1.306364 -1.923385 9 6 0 0.496145 0.637716 -1.153240 10 1 0 0.339374 1.085075 -2.113899 11 1 0 -1.662708 2.394529 -0.086335 12 1 0 -1.196386 -2.491283 0.192805 13 6 0 -1.197808 0.825954 1.362961 14 1 0 -0.307534 1.330603 1.720243 15 1 0 -2.008672 1.142267 2.021168 16 6 0 -1.088330 -0.711292 1.455721 17 1 0 -0.165717 -1.022535 1.931521 18 1 0 -1.898391 -1.068136 2.091432 19 6 0 1.534813 -1.099608 -0.054668 20 6 0 1.421638 1.194098 -0.143216 21 8 0 1.752786 0.083207 0.713482 22 8 0 2.210213 -2.070935 0.009660 23 8 0 1.922325 2.270450 -0.052894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2068436 0.8253000 0.6543943 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 811.8897724255 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= 3.50D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002252 0.000900 -0.004093 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) = -605.568910114 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0022 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 0.012517417 0.028250133 -0.028546042 2 6 -0.018328422 -0.016571458 0.018776135 3 6 -0.020932695 0.001818717 0.011805434 4 6 0.028693199 -0.012039329 -0.030499672 5 1 -0.006082355 -0.010177163 0.016565885 6 1 -0.011154206 0.002304441 0.017109060 7 6 0.005789292 -0.015585970 -0.026414943 8 1 -0.002226790 -0.007227560 0.013509206 9 6 0.005576578 0.003319496 -0.013000116 10 1 -0.004718453 0.011077251 0.014863340 11 1 0.005132316 -0.002697462 -0.010407235 12 1 0.002541785 0.005905252 -0.011928412 13 6 -0.003616840 0.006453393 0.012844815 14 1 -0.002161863 -0.003266017 -0.002557165 15 1 0.006195916 0.000747224 0.000040146 16 6 0.002450967 -0.007588056 0.010544743 17 1 -0.003854165 0.001127165 -0.002846785 18 1 0.004779351 0.003166805 0.000614997 19 6 -0.007829052 0.025667116 0.002272008 20 6 0.003368419 -0.005976953 0.001896459 21 8 -0.001970051 0.003957297 -0.016393170 22 8 0.003995337 -0.006470270 0.011708062 23 8 0.001834315 -0.006194051 0.010043249 ------------------------------------------------------------------- Cartesian Forces: Max 0.030499672 RMS 0.012086906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014669763 RMS 0.004534947 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12714 -0.02596 0.00390 0.00579 0.00866 Eigenvalues --- 0.01479 0.01670 0.01812 0.01943 0.02348 Eigenvalues --- 0.02498 0.02734 0.02913 0.03095 0.03479 Eigenvalues --- 0.03528 0.03765 0.04292 0.04500 0.04592 Eigenvalues --- 0.04883 0.05281 0.05320 0.05604 0.06214 Eigenvalues --- 0.06427 0.08023 0.08984 0.09365 0.09702 Eigenvalues --- 0.09812 0.10878 0.11207 0.11621 0.11797 Eigenvalues --- 0.13172 0.13498 0.15213 0.17098 0.17425 Eigenvalues --- 0.21033 0.21126 0.24984 0.27205 0.27629 Eigenvalues --- 0.29002 0.29336 0.29728 0.29962 0.30067 Eigenvalues --- 0.30105 0.30185 0.30254 0.30402 0.30879 Eigenvalues --- 0.31559 0.33597 0.33820 0.36761 0.41801 Eigenvalues --- 0.48435 0.55845 0.71791 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 R25 1 0.68278 0.34144 0.22506 -0.22140 0.14429 R1 D20 D6 R7 D65 1 -0.12897 0.12402 -0.12265 -0.10988 0.10624 RFO step: Lambda0=1.573737972D-04 Lambda=-4.02947586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.03408388 RMS(Int)= 0.00199205 Iteration 2 RMS(Cart)= 0.00237830 RMS(Int)= 0.00069632 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00069631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57080 -0.00475 0.00000 -0.02419 -0.02387 2.54693 R2 2.75915 -0.00788 0.00000 0.00032 0.00091 2.76006 R3 2.04129 -0.00360 0.00000 -0.00597 -0.00597 2.03531 R4 4.37971 0.00372 0.00000 0.01717 0.01732 4.39702 R5 2.04269 -0.00382 0.00000 -0.00525 -0.00525 2.03744 R6 2.85034 0.00572 0.00000 0.01621 0.01594 2.86629 R7 2.55879 -0.00338 0.00000 -0.03222 -0.03196 2.52683 R8 4.77287 0.00018 0.00000 0.21493 0.21463 4.98750 R9 2.04087 -0.00371 0.00000 -0.00587 -0.00587 2.03500 R10 2.83718 0.00616 0.00000 0.01092 0.01094 2.84812 R11 2.04025 -0.00352 0.00000 -0.00643 -0.00643 2.03382 R12 2.02692 -0.00373 0.00000 -0.00838 -0.00838 2.01854 R13 2.53414 0.01361 0.00000 -0.00242 -0.00212 2.53203 R14 2.80166 0.00071 0.00000 0.01459 0.01458 2.81625 R15 2.02437 -0.00409 0.00000 -0.00886 -0.00886 2.01550 R16 2.79414 0.00072 0.00000 -0.00887 -0.00863 2.78552 R17 2.04833 -0.00352 0.00000 -0.00426 -0.00426 2.04408 R18 2.06213 -0.00235 0.00000 -0.00432 -0.00432 2.05781 R19 2.91760 0.00052 0.00000 0.01436 0.01403 2.93163 R20 2.04795 -0.00378 0.00000 -0.00225 -0.00225 2.04570 R21 2.05942 -0.00211 0.00000 -0.00583 -0.00583 2.05359 R22 2.69683 -0.00988 0.00000 -0.05299 -0.05325 2.64358 R23 2.23897 0.00411 0.00000 0.05906 0.05906 2.29803 R24 2.72387 -0.01467 0.00000 -0.05582 -0.05632 2.66755 R25 2.24979 -0.00688 0.00000 0.02393 0.02393 2.27372 A1 2.07116 0.00159 0.00000 0.00862 0.00857 2.07973 A2 2.06974 0.00136 0.00000 0.01462 0.01259 2.08232 A3 1.98455 0.00240 0.00000 0.02800 0.02595 2.01051 A4 1.64287 -0.00454 0.00000 -0.00722 -0.00708 1.63578 A5 2.08592 0.00284 0.00000 0.00726 0.00678 2.09270 A6 2.08621 0.00087 0.00000 -0.00155 -0.00172 2.08449 A7 1.79467 -0.00363 0.00000 -0.03906 -0.03917 1.75550 A8 1.73766 0.00416 0.00000 0.01998 0.02019 1.75785 A9 1.99141 -0.00154 0.00000 0.00766 0.00785 1.99926 A10 1.60654 -0.00400 0.00000 -0.03315 -0.03287 1.57368 A11 2.09069 0.00304 0.00000 0.01068 0.00918 2.09986 A12 2.11665 -0.00008 0.00000 0.01491 0.01379 2.13043 A13 1.81893 -0.00380 0.00000 -0.02269 -0.02246 1.79646 A14 1.65038 0.00467 0.00000 -0.02722 -0.02706 1.62333 A15 2.00238 -0.00165 0.00000 0.00845 0.00704 2.00942 A16 2.06900 0.00261 0.00000 0.01125 0.01089 2.07989 A17 1.98689 0.00210 0.00000 0.03112 0.02905 2.01593 A18 2.06915 0.00101 0.00000 0.01292 0.01042 2.07957 A19 1.73527 -0.00693 0.00000 -0.06686 -0.06652 1.66875 A20 1.92272 -0.00226 0.00000 0.01817 0.01801 1.94073 A21 1.69476 0.00253 0.00000 -0.01818 -0.01812 1.67665 A22 2.09239 0.00791 0.00000 0.05183 0.05155 2.14393 A23 2.05416 0.00400 0.00000 0.02036 0.01873 2.07289 A24 1.90589 -0.00704 0.00000 -0.02535 -0.02534 1.88055 A25 1.81277 -0.00164 0.00000 -0.02964 -0.02959 1.78318 A26 1.75013 -0.00651 0.00000 -0.06370 -0.06225 1.68788 A27 1.68216 0.00163 0.00000 -0.02268 -0.02265 1.65950 A28 2.08190 0.00694 0.00000 0.05733 0.05493 2.13683 A29 1.89128 -0.00191 0.00000 0.00691 0.00560 1.89688 A30 2.14962 -0.00111 0.00000 0.00459 0.00063 2.15025 A31 1.96397 -0.00180 0.00000 -0.01383 -0.01385 1.95013 A32 1.80185 0.00518 0.00000 0.02543 0.02556 1.82741 A33 1.98456 -0.00172 0.00000 -0.00311 -0.00332 1.98124 A34 1.85099 -0.00084 0.00000 -0.00220 -0.00214 1.84885 A35 1.96656 0.00114 0.00000 -0.00039 -0.00055 1.96601 A36 1.88080 -0.00154 0.00000 -0.00290 -0.00284 1.87796 A37 1.98729 -0.00120 0.00000 -0.00167 -0.00221 1.98508 A38 1.96945 -0.00147 0.00000 -0.00784 -0.00767 1.96179 A39 1.79913 0.00420 0.00000 0.01853 0.01861 1.81774 A40 1.95271 0.00070 0.00000 -0.00611 -0.00605 1.94666 A41 1.88427 -0.00131 0.00000 -0.00066 -0.00055 1.88372 A42 1.85736 -0.00062 0.00000 0.00044 0.00040 1.85776 A43 1.81500 0.00365 0.00000 0.01905 0.01835 1.83335 A44 2.28191 0.00384 0.00000 -0.01036 -0.01050 2.27141 A45 2.16904 -0.00659 0.00000 -0.00125 -0.00119 2.16785 A46 1.83360 0.00181 0.00000 0.01109 0.01074 1.84434 A47 2.28532 0.00680 0.00000 0.01603 0.01603 2.30135 A48 2.15924 -0.00830 0.00000 -0.02428 -0.02436 2.13488 A49 1.85852 0.00610 0.00000 0.02451 0.02349 1.88201 D1 -1.23763 -0.00387 0.00000 -0.03588 -0.03615 -1.27378 D2 -3.10960 0.00248 0.00000 0.01268 0.01262 -3.09698 D3 0.56759 -0.00155 0.00000 -0.01719 -0.01718 0.55041 D4 1.29422 0.00621 0.00000 0.06254 0.06253 1.35675 D5 -0.57776 0.01256 0.00000 0.11110 0.11131 -0.46645 D6 3.09944 0.00853 0.00000 0.08123 0.08151 -3.10224 D7 -0.00536 -0.00009 0.00000 -0.00265 -0.00244 -0.00781 D8 2.55403 0.00964 0.00000 0.09304 0.09411 2.64813 D9 -2.56556 -0.00938 0.00000 -0.09240 -0.09304 -2.65860 D10 -0.00617 0.00036 0.00000 0.00329 0.00351 -0.00266 D11 -1.15938 -0.00320 0.00000 -0.02956 -0.02909 -1.18847 D12 1.05367 0.00093 0.00000 0.00084 0.00063 1.05429 D13 3.03467 -0.00638 0.00000 -0.03008 -0.03059 3.00408 D14 0.96179 -0.00245 0.00000 -0.03295 -0.03215 0.92964 D15 -3.10835 0.00168 0.00000 -0.00256 -0.00244 -3.11079 D16 -1.12735 -0.00562 0.00000 -0.03347 -0.03365 -1.16100 D17 3.01399 -0.00379 0.00000 -0.02993 -0.02932 2.98466 D18 -1.05615 0.00034 0.00000 0.00047 0.00039 -1.05576 D19 0.92485 -0.00696 0.00000 -0.03044 -0.03082 0.89403 D20 -0.58105 0.00268 0.00000 -0.00789 -0.00808 -0.58914 D21 -2.83154 0.00412 0.00000 0.00939 0.00922 -2.82232 D22 1.45536 0.00311 0.00000 0.00186 0.00166 1.45702 D23 1.17005 0.00007 0.00000 -0.00472 -0.00469 1.16537 D24 -1.08043 0.00151 0.00000 0.01256 0.01261 -1.06781 D25 -3.07672 0.00050 0.00000 0.00502 0.00506 -3.07166 D26 3.06866 -0.00238 0.00000 -0.03630 -0.03624 3.03242 D27 0.81818 -0.00094 0.00000 -0.01902 -0.01894 0.79924 D28 -1.17811 -0.00195 0.00000 -0.02656 -0.02650 -1.20461 D29 1.16003 0.00469 0.00000 -0.00338 -0.00338 1.15666 D30 -1.37190 -0.00590 0.00000 -0.10959 -0.10965 -1.48155 D31 3.03934 -0.00154 0.00000 -0.04793 -0.04795 2.99139 D32 0.50741 -0.01214 0.00000 -0.15415 -0.15422 0.35319 D33 -0.52581 0.00168 0.00000 0.04742 0.04787 -0.47795 D34 -3.05775 -0.00892 0.00000 -0.05879 -0.05840 -3.11615 D35 -1.00163 0.00112 0.00000 0.00165 0.00126 -1.00037 D36 1.15967 0.00539 0.00000 0.02663 0.02674 1.18641 D37 -2.93437 0.00298 0.00000 0.00764 0.00759 -2.92678 D38 -3.12146 -0.00005 0.00000 0.00547 0.00518 -3.11629 D39 -0.96017 0.00422 0.00000 0.03045 0.03066 -0.92951 D40 1.22898 0.00181 0.00000 0.01146 0.01151 1.24049 D41 1.12068 0.00100 0.00000 0.01035 0.01042 1.13111 D42 -3.00120 0.00527 0.00000 0.03533 0.03591 -2.96529 D43 -0.81206 0.00286 0.00000 0.01634 0.01676 -0.79530 D44 2.72647 -0.00400 0.00000 -0.09174 -0.09189 2.63458 D45 -1.56879 -0.00290 0.00000 -0.08622 -0.08646 -1.65524 D46 0.46383 -0.00241 0.00000 -0.07573 -0.07580 0.38803 D47 1.06516 -0.00217 0.00000 -0.03791 -0.03773 1.02744 D48 3.05309 -0.00106 0.00000 -0.03240 -0.03229 3.02079 D49 -1.19748 -0.00058 0.00000 -0.02191 -0.02164 -1.21911 D50 -0.81870 0.00011 0.00000 -0.00047 -0.00030 -0.81900 D51 1.16923 0.00122 0.00000 0.00504 0.00513 1.17436 D52 -3.08134 0.00171 0.00000 0.01554 0.01579 -3.06555 D53 -0.02807 -0.00078 0.00000 -0.00134 -0.00149 -0.02956 D54 -1.95543 0.00515 0.00000 0.07104 0.07275 -1.88268 D55 1.74667 -0.00023 0.00000 -0.03566 -0.03603 1.71064 D56 1.96760 -0.00654 0.00000 -0.04144 -0.04182 1.92577 D57 0.04023 -0.00062 0.00000 0.03093 0.03241 0.07265 D58 -2.54085 -0.00600 0.00000 -0.07576 -0.07637 -2.61722 D59 -1.86951 0.00070 0.00000 0.02347 0.02360 -1.84591 D60 2.48631 0.00662 0.00000 0.09584 0.09784 2.58415 D61 -0.09477 0.00124 0.00000 -0.01086 -0.01094 -0.10571 D62 -1.64629 -0.00116 0.00000 -0.03977 -0.03962 -1.68591 D63 1.69189 -0.00544 0.00000 -0.08234 -0.08237 1.60952 D64 2.81161 0.00436 0.00000 0.04284 0.04350 2.85511 D65 -0.13340 0.00009 0.00000 0.00027 0.00075 -0.13265 D66 0.34830 -0.00460 0.00000 -0.03521 -0.03463 0.31366 D67 -2.59671 -0.00888 0.00000 -0.07778 -0.07738 -2.67409 D68 1.67348 0.00113 0.00000 0.01594 0.01562 1.68910 D69 -1.57504 0.00377 0.00000 0.04444 0.04409 -1.53095 D70 -0.19277 0.00269 0.00000 0.05496 0.05480 -0.13797 D71 2.84190 0.00533 0.00000 0.08346 0.08327 2.92517 D72 -2.74731 -0.00609 0.00000 -0.07753 -0.07630 -2.82361 D73 0.28735 -0.00345 0.00000 -0.04903 -0.04783 0.23952 D74 0.07589 -0.00071 0.00000 0.05253 0.05237 0.12826 D75 2.33482 -0.00321 0.00000 0.03452 0.03438 2.36920 D76 -1.91035 -0.00437 0.00000 0.03119 0.03113 -1.87922 D77 -2.18545 0.00237 0.00000 0.07533 0.07531 -2.11014 D78 0.07348 -0.00014 0.00000 0.05731 0.05732 0.13080 D79 2.11150 -0.00130 0.00000 0.05399 0.05407 2.16556 D80 2.06180 0.00372 0.00000 0.08007 0.08000 2.14180 D81 -1.96245 0.00121 0.00000 0.06205 0.06201 -1.90044 D82 0.07556 0.00005 0.00000 0.05873 0.05876 0.13432 D83 -0.46059 0.00302 0.00000 0.06047 0.06087 -0.39971 D84 2.50095 0.00834 0.00000 0.09790 0.09881 2.59976 D85 0.41092 -0.00360 0.00000 -0.07067 -0.07079 0.34013 D86 -2.63360 -0.00711 0.00000 -0.09946 -0.09873 -2.73233 Item Value Threshold Converged? Maximum Force 0.014670 0.000450 NO RMS Force 0.004535 0.000300 NO Maximum Displacement 0.189987 0.001800 NO RMS Displacement 0.034652 0.001200 NO Predicted change in Energy=-2.252702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795659 0.714777 -0.107344 2 6 0 -1.507489 0.488294 0.217972 3 6 0 -2.517069 3.061373 0.383325 4 6 0 -3.322455 2.074423 -0.023153 5 1 0 -3.274789 0.081704 -0.835130 6 1 0 -4.130261 2.300992 -0.697272 7 6 0 -0.685453 1.485000 -1.717191 8 1 0 -1.055229 0.737647 -2.384803 9 6 0 -1.051430 2.771743 -1.792401 10 1 0 -1.785593 3.118106 -2.484199 11 1 0 -2.840086 4.086803 0.321524 12 1 0 -1.094858 -0.503031 0.120759 13 6 0 -1.347164 2.812976 1.300470 14 1 0 -0.551640 3.527535 1.137452 15 1 0 -1.730998 3.015672 2.299167 16 6 0 -0.845162 1.345237 1.279844 17 1 0 0.235315 1.295395 1.235433 18 1 0 -1.136321 0.878891 2.217234 19 6 0 0.749834 1.443506 -1.318187 20 6 0 0.062812 3.608443 -1.311600 21 8 0 1.015241 2.709362 -0.785130 22 8 0 1.599487 0.600688 -1.533978 23 8 0 0.263736 4.792939 -1.377080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347778 0.000000 3 C 2.413479 2.768994 0.000000 4 C 1.460561 2.422404 1.337139 0.000000 5 H 1.077042 2.097066 3.307144 2.152326 0.000000 6 H 2.155285 3.316998 2.085248 1.076253 2.382452 7 C 2.763661 2.326805 3.201865 3.189195 3.074400 8 H 2.866434 2.653517 3.898616 3.536195 2.785354 9 C 3.180073 3.076317 2.639274 2.962102 3.618840 10 H 3.527842 3.780870 2.959893 3.083499 3.762562 11 H 3.399479 3.838723 1.076878 2.097893 4.191376 12 H 2.104236 1.078165 3.846635 3.409716 2.451068 13 C 2.912476 2.569368 1.507161 2.489821 3.966910 14 H 3.807460 3.316034 2.156137 3.337057 4.814600 15 H 3.495556 3.281610 2.071339 2.968476 4.562376 16 C 2.475118 1.516773 2.558152 2.892489 3.460161 17 H 3.365557 2.173478 3.379406 3.853395 4.252189 18 H 2.860769 2.070599 3.167478 3.350793 3.811230 19 C 3.816767 2.892702 4.023095 4.319572 4.276148 20 C 4.241980 3.813235 3.134939 3.933617 4.878985 21 O 4.354391 3.507637 3.737166 4.449647 5.031048 22 O 4.622296 3.568650 5.164984 5.355371 4.951394 23 O 5.253906 4.920507 3.718900 4.699384 5.916976 6 7 8 9 10 6 H 0.000000 7 C 3.684126 0.000000 8 H 3.840264 1.068165 0.000000 9 C 3.301532 1.339890 2.118609 0.000000 10 H 3.059126 2.113208 2.491967 1.066559 0.000000 11 H 2.427266 3.945654 4.661198 3.065510 3.149985 12 H 4.212527 2.738236 2.796193 3.792916 4.513929 13 C 3.463918 3.362687 4.239511 3.107251 3.822178 14 H 4.204420 3.512669 4.521434 3.066765 3.847938 15 H 3.904597 4.423488 5.252203 4.154785 4.784774 16 C 3.951497 3.004540 3.720610 3.393546 4.265618 17 H 4.879020 3.098669 3.883645 3.605980 4.608906 18 H 4.413660 4.006289 4.604918 4.434779 5.247772 19 C 4.993611 1.490293 2.212275 2.287716 3.254575 20 C 4.434940 2.287666 3.262399 1.474032 2.243216 21 O 5.162429 2.293504 3.276196 2.299916 3.301299 22 O 6.034992 2.456934 2.791090 3.436223 4.324244 23 O 5.096974 3.458193 4.381845 2.446913 2.868889 11 12 13 14 15 11 H 0.000000 12 H 4.914539 0.000000 13 C 2.193122 3.528637 0.000000 14 H 2.493091 4.192161 1.081679 0.000000 15 H 2.507682 4.187051 1.088948 1.732764 0.000000 16 C 3.523391 2.195887 1.551351 2.206549 2.148040 17 H 4.252679 2.499239 2.193519 2.368829 2.820863 18 H 4.097222 2.511301 2.150720 2.919435 2.219501 19 C 4.750073 3.043429 3.623564 3.473784 4.659558 20 C 3.364928 4.505116 3.073062 2.526253 4.075140 21 O 4.240939 3.948749 3.153002 2.611675 4.141079 22 O 5.941859 3.349007 4.648771 4.508916 5.622924 23 O 3.607990 5.668914 3.699260 2.930691 4.544494 16 17 18 19 20 16 C 0.000000 17 H 1.082538 0.000000 18 H 1.086716 1.737468 0.000000 19 C 3.050154 2.609146 4.046675 0.000000 20 C 3.558385 3.444899 4.619637 2.271342 0.000000 21 O 3.096136 2.586554 4.122382 1.398921 1.411608 22 O 3.801087 3.164367 4.651197 1.216067 3.384880 23 O 4.491720 4.365643 5.495363 3.385034 1.203199 21 22 23 21 O 0.000000 22 O 2.312709 0.000000 23 O 2.292696 4.402705 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 -2.210122 -0.905273 -0.743427 2 6 0 -1.323946 -1.426163 0.128280 3 6 0 -1.694952 1.316620 0.045669 4 6 0 -2.398966 0.542381 -0.786712 5 1 0 -2.404832 -1.420899 -1.668758 6 1 0 -2.709559 0.941000 -1.736953 7 6 0 0.524822 -0.696738 -1.081686 8 1 0 0.368776 -1.348156 -1.913720 9 6 0 0.533200 0.638268 -1.195677 10 1 0 0.319902 1.135189 -2.114982 11 1 0 -1.713980 2.387970 -0.061626 12 1 0 -1.144781 -2.489249 0.141942 13 6 0 -1.199123 0.815449 1.377779 14 1 0 -0.288839 1.315388 1.680225 15 1 0 -1.961491 1.125450 2.090873 16 6 0 -1.085681 -0.729843 1.454541 17 1 0 -0.158709 -1.037539 1.921378 18 1 0 -1.886815 -1.092793 2.092822 19 6 0 1.540902 -1.071643 -0.057966 20 6 0 1.430388 1.194395 -0.166819 21 8 0 1.787126 0.105180 0.657186 22 8 0 2.180528 -2.097612 0.072748 23 8 0 1.892496 2.294799 -0.014320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1942932 0.8233261 0.6512068 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 810.1439183802 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= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001305 -0.000708 -0.002339 Ang= -0.32 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) = -605.586180004 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0022 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 0.006149418 0.021192817 -0.023044380 2 6 -0.014188251 -0.016261712 0.026836671 3 6 -0.011174593 0.006567284 0.015991753 4 6 0.017212975 -0.012506327 -0.026698361 5 1 -0.004983298 -0.007232914 0.012080658 6 1 -0.008335007 0.000017970 0.012444855 7 6 0.012621629 -0.002842485 -0.026573239 8 1 -0.002676326 -0.004688060 0.010381402 9 6 0.004575439 -0.000543480 -0.013764596 10 1 -0.005118587 0.007659078 0.011829292 11 1 0.002981277 -0.001224798 -0.006901891 12 1 0.002697931 0.004267344 -0.009821140 13 6 -0.002682857 0.003189547 0.007576758 14 1 -0.000468650 -0.002291006 -0.001765168 15 1 0.003443523 0.001170697 -0.000471821 16 6 0.002066901 -0.003391325 0.003293461 17 1 -0.002244429 0.001011435 -0.002085215 18 1 0.002945930 0.001117944 0.000575782 19 6 0.026744786 -0.025884196 -0.008274317 20 6 0.003175258 0.025942303 0.000527185 21 8 0.007388684 -0.001057568 -0.007875186 22 8 -0.034272892 0.032051107 0.018767283 23 8 -0.005858861 -0.026263657 0.006970214 ------------------------------------------------------------------- Cartesian Forces: Max 0.034272892 RMS 0.012961624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049489985 RMS 0.005406545 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13111 -0.00844 0.00130 0.00444 0.00890 Eigenvalues --- 0.01461 0.01633 0.01809 0.01842 0.02344 Eigenvalues --- 0.02482 0.02762 0.02907 0.03103 0.03478 Eigenvalues --- 0.03553 0.03750 0.04238 0.04466 0.04570 Eigenvalues --- 0.04871 0.05258 0.05283 0.05575 0.06172 Eigenvalues --- 0.06390 0.07905 0.08847 0.09341 0.09627 Eigenvalues --- 0.09801 0.10823 0.11366 0.11704 0.11821 Eigenvalues --- 0.13152 0.13383 0.15132 0.17017 0.17633 Eigenvalues --- 0.20922 0.21029 0.24995 0.27178 0.27587 Eigenvalues --- 0.29000 0.29318 0.29724 0.29960 0.30073 Eigenvalues --- 0.30103 0.30190 0.30256 0.30400 0.30868 Eigenvalues --- 0.31545 0.33563 0.34129 0.36707 0.41775 Eigenvalues --- 0.48549 0.59484 0.71608 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 R25 1 -0.67108 -0.40335 -0.22170 0.21655 -0.14226 R1 D20 R7 D58 D60 1 0.13115 -0.11639 0.11343 0.10756 -0.10577 RFO step: Lambda0=1.994947534D-03 Lambda=-3.51892319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03688543 RMS(Int)= 0.00240261 Iteration 2 RMS(Cart)= 0.00355443 RMS(Int)= 0.00038072 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00038070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54693 0.00019 0.00000 0.02411 0.02413 2.57106 R2 2.76006 -0.00704 0.00000 -0.08626 -0.08625 2.67381 R3 2.03531 -0.00169 0.00000 -0.00405 -0.00405 2.03126 R4 4.39702 0.00899 0.00000 0.03026 0.03030 4.42732 R5 2.03744 -0.00201 0.00000 -0.00506 -0.00506 2.03237 R6 2.86629 0.00229 0.00000 -0.00088 -0.00088 2.86540 R7 2.52683 0.00503 0.00000 0.05170 0.05170 2.57852 R8 4.98750 0.00254 0.00000 -0.22712 -0.22717 4.76033 R9 2.03500 -0.00166 0.00000 -0.00335 -0.00335 2.03165 R10 2.84812 0.00313 0.00000 0.00981 0.00982 2.85794 R11 2.03382 -0.00154 0.00000 -0.00271 -0.00271 2.03111 R12 2.01854 -0.00228 0.00000 -0.00468 -0.00468 2.01386 R13 2.53203 0.00873 0.00000 0.01633 0.01650 2.54853 R14 2.81625 -0.00106 0.00000 -0.01736 -0.01719 2.79906 R15 2.01550 -0.00166 0.00000 -0.00145 -0.00145 2.01406 R16 2.78552 0.00175 0.00000 0.02386 0.02381 2.80933 R17 2.04408 -0.00159 0.00000 -0.00166 -0.00166 2.04241 R18 2.05781 -0.00143 0.00000 -0.00467 -0.00467 2.05315 R19 2.93163 0.00068 0.00000 0.00576 0.00576 2.93739 R20 2.04570 -0.00220 0.00000 -0.00194 -0.00194 2.04376 R21 2.05359 -0.00077 0.00000 0.00033 0.00033 2.05392 R22 2.64358 -0.00288 0.00000 0.02442 0.02430 2.66788 R23 2.29803 -0.04949 0.00000 -0.04203 -0.04203 2.25600 R24 2.66755 -0.00035 0.00000 -0.05265 -0.05284 2.61471 R25 2.27372 -0.02721 0.00000 -0.02942 -0.02942 2.24430 A1 2.07973 0.00099 0.00000 0.00279 0.00281 2.08254 A2 2.08232 0.00110 0.00000 -0.00284 -0.00404 2.07828 A3 2.01051 0.00119 0.00000 0.03098 0.03007 2.04058 A4 1.63578 -0.00258 0.00000 -0.02898 -0.02866 1.60712 A5 2.09270 0.00106 0.00000 0.00296 0.00216 2.09486 A6 2.08449 0.00131 0.00000 0.00755 0.00722 2.09171 A7 1.75550 -0.00267 0.00000 -0.01338 -0.01340 1.74210 A8 1.75785 0.00104 0.00000 -0.00473 -0.00484 1.75301 A9 1.99926 -0.00027 0.00000 0.01242 0.01224 2.01150 A10 1.57368 -0.00233 0.00000 -0.00497 -0.00454 1.56914 A11 2.09986 0.00170 0.00000 0.00172 0.00139 2.10125 A12 2.13043 -0.00036 0.00000 -0.01679 -0.01689 2.11354 A13 1.79646 -0.00254 0.00000 -0.01818 -0.01851 1.77796 A14 1.62333 0.00227 0.00000 0.04444 0.04462 1.66794 A15 2.00942 -0.00052 0.00000 0.00793 0.00804 2.01746 A16 2.07989 0.00118 0.00000 0.01217 0.01196 2.09185 A17 2.01593 0.00103 0.00000 0.02735 0.02629 2.04222 A18 2.07957 0.00126 0.00000 -0.00548 -0.00693 2.07264 A19 1.66875 -0.00434 0.00000 -0.02454 -0.02402 1.64473 A20 1.94073 -0.00230 0.00000 -0.03543 -0.03524 1.90549 A21 1.67665 -0.00038 0.00000 -0.01652 -0.01669 1.65996 A22 2.14393 0.00475 0.00000 0.02658 0.02542 2.16936 A23 2.07289 0.00175 0.00000 0.01354 0.01239 2.08528 A24 1.88055 -0.00195 0.00000 0.00838 0.00742 1.88797 A25 1.78318 -0.00029 0.00000 0.04152 0.04137 1.82455 A26 1.68788 -0.00470 0.00000 -0.04422 -0.04498 1.64290 A27 1.65950 -0.00019 0.00000 -0.01042 -0.01036 1.64914 A28 2.13683 0.00456 0.00000 0.03469 0.03530 2.17213 A29 1.89688 -0.00088 0.00000 -0.01092 -0.01082 1.88606 A30 2.15025 -0.00118 0.00000 -0.01628 -0.01708 2.13317 A31 1.95013 -0.00103 0.00000 -0.00827 -0.00836 1.94177 A32 1.82741 0.00295 0.00000 0.01930 0.01929 1.84670 A33 1.98124 -0.00093 0.00000 -0.00590 -0.00617 1.97507 A34 1.84885 -0.00042 0.00000 0.00291 0.00297 1.85182 A35 1.96601 0.00045 0.00000 -0.01142 -0.01155 1.95447 A36 1.87796 -0.00078 0.00000 0.00741 0.00746 1.88543 A37 1.98508 0.00001 0.00000 -0.00099 -0.00116 1.98392 A38 1.96179 -0.00084 0.00000 -0.00630 -0.00633 1.95546 A39 1.81774 0.00171 0.00000 0.00892 0.00899 1.82673 A40 1.94666 0.00010 0.00000 -0.00527 -0.00524 1.94143 A41 1.88372 -0.00069 0.00000 0.00349 0.00348 1.88720 A42 1.85776 -0.00019 0.00000 0.00199 0.00199 1.85976 A43 1.83335 0.00276 0.00000 0.00179 0.00130 1.83464 A44 2.27141 0.00261 0.00000 0.03679 0.03631 2.30772 A45 2.16785 -0.00490 0.00000 -0.03037 -0.03106 2.13678 A46 1.84434 -0.00009 0.00000 0.00858 0.00822 1.85256 A47 2.30135 0.00147 0.00000 -0.00377 -0.00399 2.29736 A48 2.13488 -0.00124 0.00000 -0.00192 -0.00214 2.13274 A49 1.88201 0.00237 0.00000 0.01820 0.01769 1.89969 D1 -1.27378 -0.00211 0.00000 0.01857 0.01876 -1.25502 D2 -3.09698 0.00238 0.00000 0.05132 0.05137 -3.04561 D3 0.55041 -0.00216 0.00000 -0.00272 -0.00266 0.54776 D4 1.35675 0.00526 0.00000 0.09373 0.09368 1.45044 D5 -0.46645 0.00974 0.00000 0.12649 0.12629 -0.34016 D6 -3.10224 0.00520 0.00000 0.07244 0.07227 -3.02997 D7 -0.00781 0.00001 0.00000 0.00235 0.00234 -0.00546 D8 2.64813 0.00763 0.00000 0.07206 0.07305 2.72118 D9 -2.65860 -0.00704 0.00000 -0.06064 -0.06155 -2.72015 D10 -0.00266 0.00058 0.00000 0.00907 0.00915 0.00649 D11 -1.18847 -0.00136 0.00000 -0.00524 -0.00542 -1.19389 D12 1.05429 0.00065 0.00000 -0.00394 -0.00360 1.05069 D13 3.00408 -0.00230 0.00000 -0.01179 -0.01152 2.99256 D14 0.92964 -0.00144 0.00000 -0.01220 -0.01236 0.91728 D15 -3.11079 0.00057 0.00000 -0.01090 -0.01054 -3.12133 D16 -1.16100 -0.00238 0.00000 -0.01876 -0.01846 -1.17946 D17 2.98466 -0.00223 0.00000 -0.00464 -0.00495 2.97972 D18 -1.05576 -0.00023 0.00000 -0.00333 -0.00312 -1.05888 D19 0.89403 -0.00318 0.00000 -0.01119 -0.01104 0.88299 D20 -0.58914 0.00265 0.00000 0.02772 0.02772 -0.56142 D21 -2.82232 0.00325 0.00000 0.04146 0.04146 -2.78085 D22 1.45702 0.00289 0.00000 0.03698 0.03698 1.49400 D23 1.16537 0.00061 0.00000 -0.00729 -0.00714 1.15823 D24 -1.06781 0.00121 0.00000 0.00646 0.00661 -1.06121 D25 -3.07166 0.00085 0.00000 0.00198 0.00213 -3.06954 D26 3.03242 -0.00200 0.00000 -0.02101 -0.02111 3.01132 D27 0.79924 -0.00139 0.00000 -0.00727 -0.00736 0.79188 D28 -1.20461 -0.00175 0.00000 -0.01175 -0.01185 -1.21645 D29 1.15666 0.00337 0.00000 0.02848 0.02843 1.18509 D30 -1.48155 -0.00447 0.00000 -0.05312 -0.05285 -1.53440 D31 2.99139 -0.00074 0.00000 0.00448 0.00427 2.99565 D32 0.35319 -0.00857 0.00000 -0.07713 -0.07701 0.27617 D33 -0.47795 0.00217 0.00000 -0.02015 -0.02027 -0.49822 D34 -3.11615 -0.00567 0.00000 -0.10176 -0.10156 3.06548 D35 -1.00037 0.00064 0.00000 0.00428 0.00418 -0.99619 D36 1.18641 0.00379 0.00000 0.03819 0.03760 1.22401 D37 -2.92678 0.00166 0.00000 0.01109 0.01110 -2.91568 D38 -3.11629 -0.00012 0.00000 0.00644 0.00639 -3.10990 D39 -0.92951 0.00302 0.00000 0.04035 0.03981 -0.88970 D40 1.24049 0.00089 0.00000 0.01324 0.01331 1.25380 D41 1.13111 0.00022 0.00000 -0.01124 -0.01109 1.12002 D42 -2.96529 0.00336 0.00000 0.02267 0.02233 -2.94296 D43 -0.79530 0.00123 0.00000 -0.00443 -0.00417 -0.79947 D44 2.63458 -0.00329 0.00000 0.00958 0.00955 2.64414 D45 -1.65524 -0.00263 0.00000 0.01985 0.01979 -1.63546 D46 0.38803 -0.00221 0.00000 0.03776 0.03769 0.42572 D47 1.02744 -0.00193 0.00000 -0.01122 -0.01096 1.01647 D48 3.02079 -0.00127 0.00000 -0.00095 -0.00073 3.02007 D49 -1.21911 -0.00085 0.00000 0.01696 0.01718 -1.20194 D50 -0.81900 -0.00013 0.00000 -0.01466 -0.01476 -0.83376 D51 1.17436 0.00053 0.00000 -0.00439 -0.00453 1.16983 D52 -3.06555 0.00095 0.00000 0.01352 0.01338 -3.05217 D53 -0.02956 0.00002 0.00000 0.00451 0.00477 -0.02479 D54 -1.88268 0.00425 0.00000 0.01568 0.01558 -1.86710 D55 1.71064 -0.00053 0.00000 0.00590 0.00582 1.71646 D56 1.92577 -0.00467 0.00000 -0.04129 -0.04149 1.88428 D57 0.07265 -0.00044 0.00000 -0.03012 -0.03068 0.04197 D58 -2.61722 -0.00522 0.00000 -0.03990 -0.04044 -2.65766 D59 -1.84591 0.00238 0.00000 0.03470 0.03529 -1.81062 D60 2.58415 0.00661 0.00000 0.04586 0.04610 2.63025 D61 -0.10571 0.00183 0.00000 0.03608 0.03634 -0.06937 D62 -1.68591 -0.00103 0.00000 -0.02073 -0.02051 -1.70642 D63 1.60952 -0.00398 0.00000 -0.07626 -0.07674 1.53278 D64 2.85511 0.00386 0.00000 0.01446 0.01472 2.86982 D65 -0.13265 0.00091 0.00000 -0.04107 -0.04151 -0.17416 D66 0.31366 -0.00419 0.00000 -0.06350 -0.06333 0.25033 D67 -2.67409 -0.00714 0.00000 -0.11903 -0.11956 -2.79365 D68 1.68910 0.00111 0.00000 0.03553 0.03565 1.72475 D69 -1.53095 0.00322 0.00000 0.07908 0.07896 -1.45199 D70 -0.13797 0.00165 0.00000 -0.00308 -0.00280 -0.14077 D71 2.92517 0.00375 0.00000 0.04047 0.04051 2.96567 D72 -2.82361 -0.00498 0.00000 -0.02901 -0.02872 -2.85233 D73 0.23952 -0.00288 0.00000 0.01455 0.01459 0.25411 D74 0.12826 -0.00099 0.00000 -0.04585 -0.04574 0.08252 D75 2.36920 -0.00207 0.00000 -0.06003 -0.05995 2.30925 D76 -1.87922 -0.00266 0.00000 -0.05846 -0.05838 -1.93760 D77 -2.11014 0.00087 0.00000 -0.01906 -0.01905 -2.12919 D78 0.13080 -0.00021 0.00000 -0.03324 -0.03327 0.09753 D79 2.16556 -0.00080 0.00000 -0.03167 -0.03169 2.13387 D80 2.14180 0.00162 0.00000 -0.02082 -0.02078 2.12103 D81 -1.90044 0.00054 0.00000 -0.03500 -0.03499 -1.93543 D82 0.13432 -0.00005 0.00000 -0.03343 -0.03342 0.10091 D83 -0.39971 0.00423 0.00000 0.05657 0.05708 -0.34263 D84 2.59976 0.00775 0.00000 0.11520 0.11359 2.71336 D85 0.34013 -0.00400 0.00000 -0.03656 -0.03674 0.30339 D86 -2.73233 -0.00600 0.00000 -0.07477 -0.07483 -2.80715 Item Value Threshold Converged? Maximum Force 0.049490 0.000450 NO RMS Force 0.005407 0.000300 NO Maximum Displacement 0.181474 0.001800 NO RMS Displacement 0.039213 0.001200 NO Predicted change in Energy=-1.558147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798370 0.730097 -0.129142 2 6 0 -1.507752 0.481035 0.222089 3 6 0 -2.463028 3.068983 0.321570 4 6 0 -3.285772 2.057541 -0.080833 5 1 0 -3.298065 0.052268 -0.797168 6 1 0 -4.124529 2.292787 -0.710419 7 6 0 -0.692760 1.482729 -1.732721 8 1 0 -1.073611 0.722660 -2.375328 9 6 0 -1.084692 2.772714 -1.766031 10 1 0 -1.840321 3.156822 -2.412096 11 1 0 -2.777917 4.093297 0.235130 12 1 0 -1.099435 -0.507096 0.105710 13 6 0 -1.325881 2.814241 1.285530 14 1 0 -0.516320 3.513192 1.129945 15 1 0 -1.722518 3.027790 2.274222 16 6 0 -0.832474 1.340280 1.273223 17 1 0 0.245839 1.288685 1.208088 18 1 0 -1.107753 0.883580 2.220309 19 6 0 0.728846 1.442377 -1.318774 20 6 0 0.043630 3.609978 -1.280279 21 8 0 0.999586 2.729437 -0.805650 22 8 0 1.575805 0.609505 -1.437946 23 8 0 0.212259 4.785573 -1.283718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360548 0.000000 3 C 2.405406 2.760421 0.000000 4 C 1.414921 2.395515 1.364496 0.000000 5 H 1.074898 2.104269 3.324068 2.129415 0.000000 6 H 2.130394 3.316555 2.104297 1.074817 2.389664 7 C 2.751639 2.342836 3.141681 3.127756 3.115942 8 H 2.831996 2.644510 3.835227 3.455469 2.808595 9 C 3.128639 3.063232 2.519060 2.862886 3.638481 10 H 3.466804 3.769531 2.805068 2.955086 3.790945 11 H 3.382931 3.829090 1.075103 2.121804 4.203107 12 H 2.114753 1.075485 3.833317 3.375238 2.441730 13 C 2.917735 2.570571 1.512355 2.506136 3.981914 14 H 3.812960 3.316793 2.154174 3.354812 4.840440 15 H 3.494711 3.277703 2.088756 2.988550 4.557358 16 C 2.490723 1.516307 2.559837 2.892509 3.467655 17 H 3.371560 2.167850 3.360556 3.837282 4.255471 18 H 2.898562 2.077240 3.196556 3.378936 3.820172 19 C 3.789963 2.881111 3.940131 4.245949 4.291909 20 C 4.206637 3.801865 3.023562 3.864408 4.904857 21 O 4.345054 3.521123 3.657269 4.397852 5.063311 22 O 4.567375 3.504360 5.045503 5.251047 4.947294 23 O 5.181102 4.873904 3.561010 4.596228 5.912976 6 7 8 9 10 6 H 0.000000 7 C 3.671285 0.000000 8 H 3.813833 1.065690 0.000000 9 C 3.253499 1.348623 2.138711 0.000000 10 H 2.976553 2.140335 2.552321 1.065792 0.000000 11 H 2.439111 3.877549 4.591333 2.935234 2.960384 12 H 4.201976 2.739455 2.769208 3.776345 4.506945 13 C 3.476803 3.359109 4.223770 3.061360 3.748926 14 H 4.230307 3.514082 4.514928 3.042702 3.798162 15 H 3.901021 4.416244 5.230011 4.098235 4.689573 16 C 3.959765 3.012559 3.708305 3.369354 4.230503 17 H 4.877398 3.093054 3.860337 3.580229 4.576869 18 H 4.435761 4.019658 4.598580 4.411380 5.211858 19 C 4.964729 1.481196 2.209785 2.293197 3.276475 20 C 4.408319 2.296119 3.283894 1.486633 2.244021 21 O 5.143568 2.297341 3.284690 2.295304 3.290653 22 O 5.988033 2.448631 2.812631 3.444612 4.371236 23 O 5.034916 3.453902 4.399129 2.442603 2.852919 11 12 13 14 15 11 H 0.000000 12 H 4.898742 0.000000 13 C 2.201757 3.531931 0.000000 14 H 2.500408 4.189486 1.080799 0.000000 15 H 2.531219 4.193578 1.086478 1.732021 0.000000 16 C 3.527250 2.201625 1.554402 2.200461 2.154500 17 H 4.237405 2.499966 2.191717 2.352748 2.834706 18 H 4.127066 2.530925 2.156118 2.907498 2.231251 19 C 4.662551 3.028566 3.589751 3.440194 4.629507 20 C 3.239011 4.491977 3.015317 2.476306 4.011570 21 O 4.148840 3.963788 3.128583 2.580460 4.121223 22 O 5.821588 3.284293 4.549502 4.404821 5.523335 23 O 3.424515 5.627024 3.585117 2.824102 4.414986 16 17 18 19 20 16 C 0.000000 17 H 1.081509 0.000000 18 H 1.086888 1.738077 0.000000 19 C 3.027638 2.577198 4.026221 0.000000 20 C 3.526962 3.408997 4.583999 2.273652 0.000000 21 O 3.099664 2.588252 4.123652 1.411779 1.383645 22 O 3.699226 3.038354 4.545265 1.193825 3.372722 23 O 4.415819 4.294002 5.407975 3.383053 1.187633 21 22 23 21 O 0.000000 22 O 2.286031 0.000000 23 O 2.253026 4.395746 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 -2.223714 -0.850179 -0.721184 2 6 0 -1.343277 -1.412557 0.150395 3 6 0 -1.586818 1.335463 0.055548 4 6 0 -2.345166 0.558637 -0.771071 5 1 0 -2.503719 -1.394318 -1.604879 6 1 0 -2.714368 0.984655 -1.686184 7 6 0 0.495386 -0.704082 -1.116989 8 1 0 0.285486 -1.357488 -1.932279 9 6 0 0.484237 0.641961 -1.199621 10 1 0 0.229208 1.190084 -2.077365 11 1 0 -1.571089 2.403681 -0.064907 12 1 0 -1.176849 -2.475001 0.136840 13 6 0 -1.121950 0.822769 1.400263 14 1 0 -0.191672 1.286608 1.696171 15 1 0 -1.866550 1.156323 2.117722 16 6 0 -1.047010 -0.728229 1.470663 17 1 0 -0.108312 -1.056149 1.896078 18 1 0 -1.828865 -1.074482 2.141585 19 6 0 1.508573 -1.096746 -0.110407 20 6 0 1.423434 1.174318 -0.177573 21 8 0 1.810170 0.090742 0.591043 22 8 0 2.088004 -2.121672 0.087087 23 8 0 1.849896 2.266926 0.009004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1950978 0.8499445 0.6687711 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 815.7565364961 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.001903 -0.007667 0.007532 Ang= -1.25 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) = -605.596346023 A.U. after 15 cycles NFock= 15 Conv=0.39D-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 0.020724721 -0.003624525 -0.013690829 2 6 -0.019031602 -0.009600901 0.015936599 3 6 -0.019665230 -0.012201036 0.007976293 4 6 0.015620428 0.023940300 -0.011538908 5 1 -0.003995261 -0.004911789 0.008681288 6 1 -0.005804422 0.000478005 0.008746370 7 6 0.006174080 0.001647223 -0.019530694 8 1 -0.001970534 -0.003677663 0.007095236 9 6 0.007964545 0.000113716 -0.009690263 10 1 -0.003219213 0.003739589 0.008824823 11 1 0.001895182 -0.000865854 -0.005657246 12 1 0.001916155 0.002217106 -0.006388015 13 6 -0.001315424 0.002467078 0.001505919 14 1 -0.000333059 -0.001340337 -0.000319513 15 1 0.001125362 0.000884624 -0.000220411 16 6 0.001444264 -0.002553433 0.001845787 17 1 -0.001452168 0.000376592 -0.001203952 18 1 0.002275810 0.000848333 -0.000032751 19 6 0.009420311 0.001967445 0.002884397 20 6 -0.010011728 0.000536720 0.000206107 21 8 0.011465171 -0.012227542 -0.005050407 22 8 -0.010633660 0.004563158 0.007284333 23 8 -0.002593728 0.007223190 0.002335835 ------------------------------------------------------------------- Cartesian Forces: Max 0.023940300 RMS 0.008291989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016690400 RMS 0.003093485 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 --- -0.12893 -0.01194 0.00430 0.00556 0.00822 Eigenvalues --- 0.01439 0.01686 0.01805 0.01968 0.02350 Eigenvalues --- 0.02481 0.02747 0.02903 0.03165 0.03479 Eigenvalues --- 0.03569 0.04009 0.04229 0.04465 0.04649 Eigenvalues --- 0.05139 0.05218 0.05285 0.05706 0.06167 Eigenvalues --- 0.06664 0.07794 0.08707 0.09329 0.09790 Eigenvalues --- 0.09874 0.10775 0.11502 0.11695 0.11781 Eigenvalues --- 0.13021 0.13264 0.15489 0.17040 0.17934 Eigenvalues --- 0.20966 0.21710 0.25049 0.27169 0.27720 Eigenvalues --- 0.29015 0.29369 0.29732 0.29959 0.30075 Eigenvalues --- 0.30113 0.30192 0.30269 0.30404 0.30879 Eigenvalues --- 0.31613 0.33529 0.34369 0.36710 0.41933 Eigenvalues --- 0.48583 0.62673 0.71619 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 R25 1 0.68238 0.35866 -0.22475 0.20131 0.13638 R1 D20 D58 D60 D22 1 -0.12371 0.12356 -0.11738 0.11702 0.10818 RFO step: Lambda0=2.988070926D-03 Lambda=-2.17652277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03731940 RMS(Int)= 0.00144406 Iteration 2 RMS(Cart)= 0.00167691 RMS(Int)= 0.00038230 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00038229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57106 -0.01019 0.00000 -0.01646 -0.01647 2.55459 R2 2.67381 0.01262 0.00000 0.01830 0.01837 2.69218 R3 2.03126 -0.00044 0.00000 -0.00253 -0.00253 2.02873 R4 4.42732 0.00669 0.00000 -0.06018 -0.06004 4.36728 R5 2.03237 -0.00062 0.00000 -0.00185 -0.00185 2.03053 R6 2.86540 0.00061 0.00000 0.00471 0.00476 2.87016 R7 2.57852 -0.01669 0.00000 -0.03726 -0.03718 2.54134 R8 4.76033 0.00282 0.00000 -0.20822 -0.20832 4.55202 R9 2.03165 -0.00093 0.00000 -0.00085 -0.00085 2.03080 R10 2.85794 0.00103 0.00000 0.00937 0.00921 2.86714 R11 2.03111 -0.00049 0.00000 -0.00243 -0.00243 2.02868 R12 2.01386 -0.00095 0.00000 -0.00440 -0.00440 2.00947 R13 2.54853 0.00438 0.00000 0.00742 0.00781 2.55633 R14 2.79906 0.00203 0.00000 0.01218 0.01236 2.81141 R15 2.01406 -0.00172 0.00000 -0.00396 -0.00396 2.01010 R16 2.80933 -0.00153 0.00000 -0.01721 -0.01715 2.79218 R17 2.04241 -0.00107 0.00000 -0.00069 -0.00069 2.04172 R18 2.05315 -0.00044 0.00000 -0.00353 -0.00353 2.04962 R19 2.93739 0.00132 0.00000 0.00673 0.00659 2.94399 R20 2.04376 -0.00139 0.00000 -0.00328 -0.00328 2.04048 R21 2.05392 -0.00096 0.00000 -0.00457 -0.00457 2.04935 R22 2.66788 -0.00540 0.00000 -0.10614 -0.10654 2.56133 R23 2.25600 -0.01145 0.00000 0.02615 0.02615 2.28215 R24 2.61471 0.01150 0.00000 0.11459 0.11443 2.72914 R25 2.24430 0.00677 0.00000 0.00420 0.00420 2.24850 A1 2.08254 0.00015 0.00000 0.00111 0.00073 2.08327 A2 2.07828 0.00073 0.00000 0.00829 0.00721 2.08549 A3 2.04058 0.00100 0.00000 0.01851 0.01757 2.05815 A4 1.60712 -0.00114 0.00000 0.00008 0.00003 1.60715 A5 2.09486 0.00084 0.00000 0.00087 0.00072 2.09558 A6 2.09171 0.00008 0.00000 -0.00145 -0.00133 2.09038 A7 1.74210 -0.00144 0.00000 -0.01430 -0.01425 1.72785 A8 1.75301 -0.00019 0.00000 -0.00705 -0.00704 1.74596 A9 2.01150 0.00030 0.00000 0.00956 0.00937 2.02087 A10 1.56914 0.00018 0.00000 0.02018 0.02028 1.58942 A11 2.10125 -0.00040 0.00000 -0.00588 -0.00589 2.09536 A12 2.11354 0.00091 0.00000 -0.00395 -0.00428 2.10926 A13 1.77796 -0.00179 0.00000 -0.02324 -0.02315 1.75481 A14 1.66794 -0.00029 0.00000 0.02016 0.02006 1.68800 A15 2.01746 0.00014 0.00000 0.00370 0.00384 2.02129 A16 2.09185 0.00066 0.00000 -0.00549 -0.00557 2.08627 A17 2.04222 0.00091 0.00000 0.01350 0.01261 2.05483 A18 2.07264 0.00038 0.00000 0.01548 0.01469 2.08733 A19 1.64473 -0.00269 0.00000 -0.02716 -0.02689 1.61785 A20 1.90549 -0.00128 0.00000 -0.01902 -0.01908 1.88641 A21 1.65996 -0.00118 0.00000 0.00482 0.00533 1.66528 A22 2.16936 0.00249 0.00000 0.02061 0.02015 2.18951 A23 2.08528 0.00044 0.00000 0.00580 0.00517 2.09045 A24 1.88797 -0.00007 0.00000 -0.00230 -0.00248 1.88550 A25 1.82455 -0.00009 0.00000 0.03107 0.03128 1.85583 A26 1.64290 -0.00367 0.00000 -0.04999 -0.05025 1.59265 A27 1.64914 -0.00006 0.00000 0.01329 0.01236 1.66150 A28 2.17213 0.00265 0.00000 0.02609 0.02636 2.19849 A29 1.88606 0.00052 0.00000 0.00692 0.00655 1.89261 A30 2.13317 -0.00140 0.00000 -0.02918 -0.02903 2.10415 A31 1.94177 -0.00050 0.00000 -0.00379 -0.00372 1.93805 A32 1.84670 0.00070 0.00000 0.00787 0.00789 1.85460 A33 1.97507 0.00045 0.00000 -0.00243 -0.00275 1.97232 A34 1.85182 -0.00013 0.00000 0.00280 0.00280 1.85462 A35 1.95447 -0.00015 0.00000 -0.00966 -0.00968 1.94479 A36 1.88543 -0.00036 0.00000 0.00714 0.00728 1.89271 A37 1.98392 -0.00076 0.00000 -0.00784 -0.00795 1.97597 A38 1.95546 -0.00043 0.00000 -0.00735 -0.00745 1.94800 A39 1.82673 0.00137 0.00000 0.01539 0.01548 1.84221 A40 1.94143 0.00067 0.00000 -0.00325 -0.00335 1.93807 A41 1.88720 -0.00043 0.00000 0.00433 0.00439 1.89159 A42 1.85976 -0.00036 0.00000 0.00105 0.00108 1.86084 A43 1.83464 0.00202 0.00000 0.03507 0.03429 1.86893 A44 2.30772 -0.00222 0.00000 -0.03843 -0.03901 2.26871 A45 2.13678 0.00038 0.00000 0.00890 0.00836 2.14514 A46 1.85256 -0.00135 0.00000 -0.01897 -0.01961 1.83295 A47 2.29736 -0.00187 0.00000 0.00853 0.00873 2.30609 A48 2.13274 0.00324 0.00000 0.01114 0.01135 2.14409 A49 1.89969 0.00044 0.00000 0.00558 0.00457 1.90427 D1 -1.25502 -0.00062 0.00000 0.02395 0.02395 -1.23107 D2 -3.04561 0.00160 0.00000 0.04045 0.04044 -3.00518 D3 0.54776 -0.00152 0.00000 0.01553 0.01554 0.56329 D4 1.45044 0.00435 0.00000 0.09893 0.09887 1.54931 D5 -0.34016 0.00658 0.00000 0.11543 0.11536 -0.22480 D6 -3.02997 0.00346 0.00000 0.09051 0.09046 -2.93951 D7 -0.00546 -0.00010 0.00000 0.00257 0.00258 -0.00289 D8 2.72118 0.00499 0.00000 0.06687 0.06695 2.78813 D9 -2.72015 -0.00491 0.00000 -0.06843 -0.06872 -2.78888 D10 0.00649 0.00017 0.00000 -0.00413 -0.00435 0.00214 D11 -1.19389 -0.00140 0.00000 -0.01027 -0.01054 -1.20443 D12 1.05069 -0.00043 0.00000 -0.00791 -0.00769 1.04300 D13 2.99256 -0.00128 0.00000 -0.01284 -0.01262 2.97994 D14 0.91728 -0.00101 0.00000 -0.01145 -0.01181 0.90546 D15 -3.12133 -0.00004 0.00000 -0.00909 -0.00896 -3.13029 D16 -1.17946 -0.00089 0.00000 -0.01401 -0.01389 -1.19334 D17 2.97972 -0.00118 0.00000 -0.00772 -0.00812 2.97160 D18 -1.05888 -0.00021 0.00000 -0.00536 -0.00527 -1.06415 D19 0.88299 -0.00107 0.00000 -0.01029 -0.01020 0.87279 D20 -0.56142 0.00213 0.00000 0.00475 0.00476 -0.55666 D21 -2.78085 0.00222 0.00000 0.02212 0.02212 -2.75873 D22 1.49400 0.00207 0.00000 0.01562 0.01565 1.50965 D23 1.15823 0.00068 0.00000 0.00017 0.00017 1.15840 D24 -1.06121 0.00077 0.00000 0.01753 0.01754 -1.04367 D25 -3.06954 0.00062 0.00000 0.01103 0.01107 -3.05847 D26 3.01132 -0.00099 0.00000 -0.01703 -0.01711 2.99421 D27 0.79188 -0.00090 0.00000 0.00033 0.00026 0.79214 D28 -1.21645 -0.00105 0.00000 -0.00616 -0.00621 -1.22266 D29 1.18509 0.00137 0.00000 -0.00155 -0.00165 1.18344 D30 -1.53440 -0.00392 0.00000 -0.06638 -0.06661 -1.60101 D31 2.99565 -0.00066 0.00000 -0.01735 -0.01733 2.97832 D32 0.27617 -0.00596 0.00000 -0.08218 -0.08230 0.19387 D33 -0.49822 0.00154 0.00000 -0.03711 -0.03704 -0.53526 D34 3.06548 -0.00376 0.00000 -0.10194 -0.10200 2.96348 D35 -0.99619 -0.00020 0.00000 -0.00140 -0.00147 -0.99766 D36 1.22401 0.00122 0.00000 0.01650 0.01598 1.23999 D37 -2.91568 -0.00071 0.00000 -0.01822 -0.01847 -2.93415 D38 -3.10990 0.00039 0.00000 0.00263 0.00278 -3.10712 D39 -0.88970 0.00181 0.00000 0.02052 0.02023 -0.86947 D40 1.25380 -0.00012 0.00000 -0.01420 -0.01422 1.23957 D41 1.12002 0.00072 0.00000 -0.00194 -0.00162 1.11839 D42 -2.94296 0.00215 0.00000 0.01596 0.01583 -2.92714 D43 -0.79947 0.00021 0.00000 -0.01877 -0.01863 -0.81810 D44 2.64414 -0.00136 0.00000 0.03359 0.03362 2.67776 D45 -1.63546 -0.00136 0.00000 0.03944 0.03950 -1.59595 D46 0.42572 -0.00111 0.00000 0.05182 0.05192 0.47764 D47 1.01647 -0.00152 0.00000 -0.00189 -0.00182 1.01466 D48 3.02007 -0.00152 0.00000 0.00396 0.00406 3.02413 D49 -1.20194 -0.00127 0.00000 0.01634 0.01648 -1.18546 D50 -0.83376 0.00063 0.00000 0.01298 0.01293 -0.82083 D51 1.16983 0.00063 0.00000 0.01883 0.01881 1.18864 D52 -3.05217 0.00087 0.00000 0.03121 0.03122 -3.02095 D53 -0.02479 -0.00061 0.00000 -0.00037 -0.00050 -0.02529 D54 -1.86710 0.00300 0.00000 0.02809 0.02789 -1.83921 D55 1.71646 -0.00055 0.00000 0.02813 0.02753 1.74399 D56 1.88428 -0.00383 0.00000 -0.04069 -0.04118 1.84310 D57 0.04197 -0.00021 0.00000 -0.01223 -0.01279 0.02917 D58 -2.65766 -0.00376 0.00000 -0.01220 -0.01315 -2.67081 D59 -1.81062 0.00128 0.00000 0.00297 0.00228 -1.80834 D60 2.63025 0.00490 0.00000 0.03143 0.03067 2.66092 D61 -0.06937 0.00135 0.00000 0.03147 0.03031 -0.03906 D62 -1.70642 -0.00087 0.00000 -0.03447 -0.03543 -1.74185 D63 1.53278 -0.00304 0.00000 -0.10302 -0.10262 1.43016 D64 2.86982 0.00288 0.00000 -0.00673 -0.00815 2.86168 D65 -0.17416 0.00070 0.00000 -0.07528 -0.07534 -0.24950 D66 0.25033 -0.00272 0.00000 -0.05361 -0.05446 0.19587 D67 -2.79365 -0.00490 0.00000 -0.12216 -0.12165 -2.91531 D68 1.72475 0.00190 0.00000 0.06135 0.06048 1.78523 D69 -1.45199 0.00242 0.00000 0.08478 0.08479 -1.36721 D70 -0.14077 0.00193 0.00000 0.02209 0.02106 -0.11971 D71 2.96567 0.00245 0.00000 0.04552 0.04537 3.01105 D72 -2.85233 -0.00275 0.00000 0.00547 0.00444 -2.84790 D73 0.25411 -0.00223 0.00000 0.02890 0.02874 0.28286 D74 0.08252 -0.00016 0.00000 -0.03210 -0.03201 0.05052 D75 2.30925 -0.00081 0.00000 -0.05142 -0.05138 2.25786 D76 -1.93760 -0.00113 0.00000 -0.04938 -0.04934 -1.98693 D77 -2.12919 0.00026 0.00000 -0.01686 -0.01680 -2.14599 D78 0.09753 -0.00039 0.00000 -0.03619 -0.03618 0.06136 D79 2.13387 -0.00071 0.00000 -0.03414 -0.03413 2.09974 D80 2.12103 0.00072 0.00000 -0.01920 -0.01915 2.10188 D81 -1.93543 0.00007 0.00000 -0.03853 -0.03853 -1.97396 D82 0.10091 -0.00025 0.00000 -0.03648 -0.03648 0.06442 D83 -0.34263 0.00416 0.00000 0.07026 0.06995 -0.27268 D84 2.71336 0.00588 0.00000 0.12685 0.12780 2.84116 D85 0.30339 -0.00359 0.00000 -0.05639 -0.05597 0.24743 D86 -2.80715 -0.00393 0.00000 -0.07710 -0.07744 -2.88460 Item Value Threshold Converged? Maximum Force 0.016690 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.163288 0.001800 NO RMS Displacement 0.038009 0.001200 NO Predicted change in Energy=-9.916859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782191 0.734734 -0.147148 2 6 0 -1.500566 0.481261 0.200183 3 6 0 -2.436264 3.066871 0.263341 4 6 0 -3.262594 2.075544 -0.114807 5 1 0 -3.318028 0.023030 -0.746218 6 1 0 -4.138805 2.306294 -0.690545 7 6 0 -0.693382 1.485646 -1.718326 8 1 0 -1.075711 0.714727 -2.343025 9 6 0 -1.103997 2.774569 -1.722121 10 1 0 -1.876742 3.182228 -2.328861 11 1 0 -2.737693 4.091996 0.148721 12 1 0 -1.089408 -0.501671 0.061038 13 6 0 -1.323232 2.813356 1.262773 14 1 0 -0.508511 3.508615 1.120719 15 1 0 -1.738875 3.028357 2.241239 16 6 0 -0.821091 1.338637 1.253770 17 1 0 0.254445 1.295791 1.168331 18 1 0 -1.074917 0.885164 2.205613 19 6 0 0.734354 1.458408 -1.300970 20 6 0 0.013939 3.622555 -1.259183 21 8 0 1.036884 2.695085 -0.835982 22 8 0 1.543629 0.564049 -1.361352 23 8 0 0.153525 4.803228 -1.211480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351832 0.000000 3 C 2.393121 2.750436 0.000000 4 C 1.424642 2.397019 1.344822 0.000000 5 H 1.073559 2.099718 3.325911 2.148155 0.000000 6 H 2.146039 3.329331 2.094522 1.073530 2.426947 7 C 2.719483 2.311063 3.076509 3.085466 3.158007 8 H 2.781070 2.588998 3.765213 3.405765 2.838348 9 C 3.075353 3.018572 2.408824 2.780581 3.664053 10 H 3.401460 3.719246 2.654408 2.836788 3.816097 11 H 3.370568 3.817138 1.074653 2.100249 4.206447 12 H 2.106550 1.074508 3.819612 3.375751 2.427698 13 C 2.904670 2.568893 1.517226 2.490626 3.975069 14 H 3.804145 3.316088 2.155566 3.341435 4.850582 15 H 3.471831 3.272675 2.097598 2.963195 4.522236 16 C 2.484589 1.518824 2.564474 2.894300 3.459114 17 H 3.356550 2.163525 3.345990 3.824137 4.248292 18 H 2.910824 2.089513 3.222659 3.404010 3.806327 19 C 3.771086 2.864113 3.884203 4.214668 4.334727 20 C 4.170668 3.780371 2.937747 3.799803 4.931705 21 O 4.347735 3.523253 3.661897 4.403343 5.110107 22 O 4.496236 3.422334 4.974263 5.190209 4.930192 23 O 5.128730 4.838203 3.449208 4.506974 5.926081 6 7 8 9 10 6 H 0.000000 7 C 3.687918 0.000000 8 H 3.827052 1.063363 0.000000 9 C 3.239366 1.352753 2.151574 0.000000 10 H 2.927161 2.156730 2.594304 1.063698 0.000000 11 H 2.419962 3.802385 4.514082 2.811517 2.776208 12 H 4.212881 2.696739 2.694314 3.730096 4.461235 13 C 3.464104 3.323623 4.179388 2.993185 3.652707 14 H 4.231464 3.490954 4.486096 2.995858 3.725344 15 H 3.856994 4.376205 5.177659 4.021903 4.574768 16 C 3.965343 2.978468 3.659375 3.316302 4.165149 17 H 4.876186 3.044209 3.799549 3.519497 4.508986 18 H 4.449129 3.987912 4.551830 4.358645 5.145957 19 C 4.983895 1.487735 2.217042 2.299822 3.293317 20 C 4.393310 2.297279 3.288999 1.477556 2.216477 21 O 5.192308 2.288032 3.264361 2.318389 3.309865 22 O 5.981259 2.445606 2.801308 3.467921 4.414733 23 O 4.993010 3.461285 4.416702 2.440814 2.828103 11 12 13 14 15 11 H 0.000000 12 H 4.881220 0.000000 13 C 2.208333 3.533871 0.000000 14 H 2.500873 4.188408 1.080432 0.000000 15 H 2.550999 4.199546 1.084611 1.732053 0.000000 16 C 3.532065 2.209375 1.557890 2.196409 2.161614 17 H 4.220339 2.502581 2.191115 2.341145 2.850656 18 H 4.156850 2.553962 2.160678 2.894876 2.243967 19 C 4.592658 3.003845 3.555604 3.407733 4.596612 20 C 3.126348 4.468736 2.967000 2.439236 3.959594 21 O 4.143481 3.942717 3.160523 2.622739 4.157547 22 O 5.749474 3.176765 4.490468 4.363763 5.461347 23 O 3.273399 5.595189 3.501761 2.748357 4.318867 16 17 18 19 20 16 C 0.000000 17 H 1.079775 0.000000 18 H 1.084468 1.735446 0.000000 19 C 2.993400 2.520755 3.987253 0.000000 20 C 3.496925 3.371127 4.547936 2.281288 0.000000 21 O 3.107907 2.566614 4.121506 1.355400 1.444201 22 O 3.609813 2.932020 4.436568 1.207663 3.421235 23 O 4.362421 4.239788 5.341986 3.396056 1.189853 21 22 23 21 O 0.000000 22 O 2.252581 0.000000 23 O 2.316374 4.463798 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 -2.206158 -0.856635 -0.693380 2 6 0 -1.309570 -1.424587 0.143883 3 6 0 -1.542177 1.314782 0.062335 4 6 0 -2.322427 0.562674 -0.733962 5 1 0 -2.571722 -1.415245 -1.534122 6 1 0 -2.772319 1.002392 -1.603854 7 6 0 0.473022 -0.682971 -1.126307 8 1 0 0.237829 -1.338324 -1.930009 9 6 0 0.421006 0.667920 -1.174562 10 1 0 0.115826 1.251886 -2.009609 11 1 0 -1.512412 2.381413 -0.065300 12 1 0 -1.122212 -2.481528 0.095504 13 6 0 -1.079996 0.797773 1.411804 14 1 0 -0.149024 1.260264 1.706299 15 1 0 -1.822294 1.123658 2.132340 16 6 0 -0.986584 -0.756263 1.468968 17 1 0 -0.027677 -1.073254 1.850972 18 1 0 -1.733534 -1.118287 2.166876 19 6 0 1.518105 -1.068639 -0.140194 20 6 0 1.382648 1.208049 -0.191365 21 8 0 1.863911 0.055430 0.533598 22 8 0 2.036034 -2.140605 0.062510 23 8 0 1.758846 2.314476 0.032340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1892652 0.8768406 0.6779426 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 819.4450354460 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= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.005950 -0.008271 -0.003474 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) = -605.599655325 A.U. after 15 cycles NFock= 15 Conv=0.50D-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 0.001658044 0.005040056 -0.009933202 2 6 -0.006783720 -0.007829545 0.015764567 3 6 -0.005650854 0.004763000 0.015538527 4 6 0.001496547 -0.006444835 -0.011559820 5 1 -0.002938604 -0.002112114 0.004727700 6 1 -0.003470505 -0.000191801 0.004810067 7 6 0.006743532 0.003243612 -0.014646385 8 1 -0.001556760 -0.002770911 0.004200117 9 6 0.008786822 0.001322238 -0.010476820 10 1 -0.002623638 0.001670387 0.005298063 11 1 0.002200522 0.000011243 -0.003398498 12 1 0.001726951 0.001398136 -0.003589171 13 6 0.001196235 0.001298919 -0.002016052 14 1 -0.000421242 -0.000673264 0.000716901 15 1 -0.000153692 0.000578179 0.000038398 16 6 0.001768756 0.000096480 -0.001454335 17 1 -0.000354893 0.000093338 -0.000248216 18 1 0.000821146 -0.000292227 0.000278118 19 6 0.013265293 -0.037201983 -0.003762550 20 6 0.004810316 -0.006293669 0.005938651 21 8 -0.003872658 0.036464792 -0.003172441 22 8 -0.019486292 0.016366706 0.003764452 23 8 0.002838695 -0.008536739 0.003181929 ------------------------------------------------------------------- Cartesian Forces: Max 0.037201983 RMS 0.008830437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025366997 RMS 0.003505398 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 --- -0.12800 -0.01439 0.00079 0.00443 0.00797 Eigenvalues --- 0.01427 0.01691 0.01793 0.01847 0.02346 Eigenvalues --- 0.02502 0.02777 0.02930 0.03157 0.03510 Eigenvalues --- 0.03695 0.04213 0.04387 0.04495 0.04649 Eigenvalues --- 0.05183 0.05283 0.05642 0.06061 0.06598 Eigenvalues --- 0.07648 0.07955 0.08567 0.09314 0.09781 Eigenvalues --- 0.09911 0.10733 0.11519 0.11642 0.11754 Eigenvalues --- 0.13039 0.14094 0.16113 0.17046 0.18660 Eigenvalues --- 0.20972 0.22325 0.25045 0.27083 0.28036 Eigenvalues --- 0.29024 0.29417 0.29733 0.29961 0.30079 Eigenvalues --- 0.30117 0.30192 0.30281 0.30401 0.30912 Eigenvalues --- 0.31663 0.33493 0.34989 0.36715 0.42033 Eigenvalues --- 0.48573 0.64051 0.71571 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 R25 1 0.68271 0.34638 -0.21715 0.20708 0.13864 R1 D20 D58 D60 D22 1 -0.12752 0.12445 -0.11981 0.11911 0.11010 RFO step: Lambda0=1.443461482D-03 Lambda=-2.39835749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.04083290 RMS(Int)= 0.00178468 Iteration 2 RMS(Cart)= 0.00164859 RMS(Int)= 0.00061235 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00061234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55459 0.00286 0.00000 0.00581 0.00588 2.56047 R2 2.69218 -0.00121 0.00000 -0.00519 -0.00490 2.68729 R3 2.02873 0.00023 0.00000 -0.00031 -0.00031 2.02843 R4 4.36728 0.00763 0.00000 -0.07938 -0.07972 4.28755 R5 2.03053 -0.00015 0.00000 0.00020 0.00020 2.03072 R6 2.87016 0.00021 0.00000 0.00430 0.00420 2.87436 R7 2.54134 0.00706 0.00000 0.00548 0.00569 2.54704 R8 4.55202 0.00637 0.00000 -0.12357 -0.12327 4.42875 R9 2.03080 -0.00024 0.00000 -0.00082 -0.00082 2.02998 R10 2.86714 -0.00045 0.00000 0.00342 0.00335 2.87049 R11 2.02868 0.00021 0.00000 -0.00053 -0.00053 2.02815 R12 2.00947 0.00010 0.00000 0.00122 0.00122 2.01069 R13 2.55633 0.00328 0.00000 0.00931 0.00978 2.56611 R14 2.81141 -0.00104 0.00000 -0.01083 -0.01072 2.80070 R15 2.01010 -0.00048 0.00000 -0.00237 -0.00237 2.00773 R16 2.79218 0.00096 0.00000 -0.00422 -0.00407 2.78811 R17 2.04172 -0.00085 0.00000 -0.00373 -0.00373 2.03799 R18 2.04962 0.00021 0.00000 0.00062 0.00062 2.05024 R19 2.94399 0.00050 0.00000 0.00535 0.00513 2.94911 R20 2.04048 -0.00034 0.00000 0.00149 0.00149 2.04197 R21 2.04935 0.00017 0.00000 -0.00177 -0.00177 2.04758 R22 2.56133 0.02099 0.00000 0.18687 0.18673 2.74806 R23 2.28215 -0.02537 0.00000 -0.02876 -0.02876 2.25339 R24 2.72914 -0.01740 0.00000 -0.13188 -0.13256 2.59658 R25 2.24850 -0.00801 0.00000 0.00155 0.00155 2.25005 A1 2.08327 -0.00002 0.00000 -0.00259 -0.00286 2.08041 A2 2.08549 0.00112 0.00000 0.01050 0.00958 2.09508 A3 2.05815 -0.00016 0.00000 0.01418 0.01321 2.07136 A4 1.60715 0.00069 0.00000 0.01904 0.01890 1.62606 A5 2.09558 -0.00007 0.00000 -0.00043 -0.00038 2.09520 A6 2.09038 0.00089 0.00000 -0.00120 -0.00101 2.08937 A7 1.72785 -0.00101 0.00000 -0.01165 -0.01151 1.71634 A8 1.74596 -0.00147 0.00000 -0.01531 -0.01533 1.73063 A9 2.02087 -0.00009 0.00000 0.00458 0.00434 2.02522 A10 1.58942 0.00063 0.00000 0.02260 0.02276 1.61218 A11 2.09536 0.00037 0.00000 0.00135 0.00150 2.09686 A12 2.10926 0.00019 0.00000 -0.00487 -0.00494 2.10432 A13 1.75481 -0.00117 0.00000 -0.02812 -0.02829 1.72652 A14 1.68800 -0.00104 0.00000 0.00293 0.00307 1.69108 A15 2.02129 0.00000 0.00000 0.00402 0.00392 2.02521 A16 2.08627 -0.00058 0.00000 -0.00348 -0.00372 2.08255 A17 2.05483 0.00039 0.00000 0.01704 0.01598 2.07081 A18 2.08733 0.00110 0.00000 0.00992 0.00874 2.09607 A19 1.61785 -0.00222 0.00000 -0.04191 -0.04172 1.57613 A20 1.88641 -0.00065 0.00000 0.00459 0.00516 1.89157 A21 1.66528 0.00019 0.00000 0.01268 0.01118 1.67646 A22 2.18951 0.00229 0.00000 0.01759 0.01685 2.20636 A23 2.09045 0.00043 0.00000 -0.01081 -0.01043 2.08002 A24 1.88550 -0.00127 0.00000 0.00711 0.00734 1.89283 A25 1.85583 -0.00054 0.00000 0.00461 0.00394 1.85977 A26 1.59265 -0.00171 0.00000 -0.04377 -0.04365 1.54901 A27 1.66150 -0.00060 0.00000 0.00951 0.01070 1.67220 A28 2.19849 0.00102 0.00000 0.02014 0.02021 2.21870 A29 1.89261 0.00079 0.00000 0.01136 0.01125 1.90386 A30 2.10415 -0.00055 0.00000 -0.01752 -0.01835 2.08579 A31 1.93805 0.00005 0.00000 0.00000 -0.00001 1.93804 A32 1.85460 -0.00008 0.00000 0.00417 0.00423 1.85882 A33 1.97232 0.00021 0.00000 -0.00211 -0.00221 1.97011 A34 1.85462 -0.00017 0.00000 -0.00002 -0.00003 1.85458 A35 1.94479 0.00010 0.00000 -0.00382 -0.00379 1.94100 A36 1.89271 -0.00015 0.00000 0.00242 0.00244 1.89514 A37 1.97597 0.00053 0.00000 -0.00552 -0.00567 1.97030 A38 1.94800 -0.00009 0.00000 -0.00226 -0.00221 1.94579 A39 1.84221 -0.00024 0.00000 0.00810 0.00811 1.85032 A40 1.93807 0.00000 0.00000 -0.00256 -0.00261 1.93547 A41 1.89159 -0.00016 0.00000 0.00338 0.00348 1.89507 A42 1.86084 -0.00009 0.00000 0.00000 -0.00001 1.86083 A43 1.86893 -0.00306 0.00000 -0.03903 -0.04029 1.82864 A44 2.26871 -0.00098 0.00000 0.01138 0.01137 2.28008 A45 2.14514 0.00403 0.00000 0.02910 0.02903 2.17417 A46 1.83295 0.00480 0.00000 0.03704 0.03619 1.86914 A47 2.30609 0.00306 0.00000 -0.01698 -0.01686 2.28923 A48 2.14409 -0.00786 0.00000 -0.01971 -0.01956 2.12454 A49 1.90427 -0.00031 0.00000 0.00844 0.00659 1.91086 D1 -1.23107 -0.00023 0.00000 0.02963 0.02971 -1.20136 D2 -3.00518 0.00054 0.00000 0.03188 0.03187 -2.97331 D3 0.56329 -0.00138 0.00000 0.02294 0.02294 0.58623 D4 1.54931 0.00263 0.00000 0.10080 0.10094 1.65025 D5 -0.22480 0.00340 0.00000 0.10305 0.10310 -0.12170 D6 -2.93951 0.00148 0.00000 0.09411 0.09416 -2.84535 D7 -0.00289 0.00003 0.00000 -0.00764 -0.00758 -0.01047 D8 2.78813 0.00305 0.00000 0.06685 0.06721 2.85533 D9 -2.78888 -0.00304 0.00000 -0.07701 -0.07715 -2.86603 D10 0.00214 -0.00002 0.00000 -0.00252 -0.00236 -0.00023 D11 -1.20443 -0.00038 0.00000 -0.01253 -0.01239 -1.21682 D12 1.04300 0.00092 0.00000 -0.01083 -0.01093 1.03208 D13 2.97994 -0.00053 0.00000 0.00276 0.00261 2.98255 D14 0.90546 -0.00044 0.00000 -0.01064 -0.01057 0.89490 D15 -3.13029 0.00085 0.00000 -0.00895 -0.00910 -3.13939 D16 -1.19334 -0.00059 0.00000 0.00465 0.00443 -1.18892 D17 2.97160 -0.00123 0.00000 -0.01338 -0.01323 2.95837 D18 -1.06415 0.00007 0.00000 -0.01168 -0.01176 -1.07591 D19 0.87279 -0.00138 0.00000 0.00191 0.00177 0.87456 D20 -0.55666 0.00101 0.00000 -0.00662 -0.00662 -0.56328 D21 -2.75873 0.00066 0.00000 0.00314 0.00319 -2.75554 D22 1.50965 0.00095 0.00000 -0.00036 -0.00033 1.50933 D23 1.15840 0.00117 0.00000 0.00632 0.00617 1.16457 D24 -1.04367 0.00082 0.00000 0.01608 0.01598 -1.02769 D25 -3.05847 0.00111 0.00000 0.01258 0.01246 -3.04601 D26 2.99421 -0.00082 0.00000 -0.01408 -0.01415 2.98005 D27 0.79214 -0.00117 0.00000 -0.00432 -0.00435 0.78779 D28 -1.22266 -0.00089 0.00000 -0.00782 -0.00786 -1.23053 D29 1.18344 0.00049 0.00000 -0.00510 -0.00489 1.17855 D30 -1.60101 -0.00243 0.00000 -0.08235 -0.08219 -1.68319 D31 2.97832 -0.00044 0.00000 -0.02415 -0.02401 2.95431 D32 0.19387 -0.00337 0.00000 -0.10140 -0.10131 0.09257 D33 -0.53526 0.00130 0.00000 -0.02171 -0.02166 -0.55692 D34 2.96348 -0.00162 0.00000 -0.09896 -0.09897 2.86452 D35 -0.99766 0.00052 0.00000 0.00076 0.00065 -0.99702 D36 1.23999 0.00081 0.00000 0.00651 0.00674 1.24673 D37 -2.93415 0.00000 0.00000 -0.01559 -0.01600 -2.95016 D38 -3.10712 0.00015 0.00000 -0.00204 -0.00195 -3.10907 D39 -0.86947 0.00044 0.00000 0.00371 0.00414 -0.86533 D40 1.23957 -0.00037 0.00000 -0.01839 -0.01860 1.22097 D41 1.11839 0.00071 0.00000 -0.00052 -0.00043 1.11796 D42 -2.92714 0.00100 0.00000 0.00523 0.00566 -2.92148 D43 -0.81810 0.00019 0.00000 -0.01687 -0.01708 -0.83518 D44 2.67776 -0.00076 0.00000 0.02790 0.02797 2.70573 D45 -1.59595 -0.00098 0.00000 0.03022 0.03030 -1.56565 D46 0.47764 -0.00110 0.00000 0.03468 0.03477 0.51241 D47 1.01466 -0.00090 0.00000 0.00034 0.00020 1.01486 D48 3.02413 -0.00112 0.00000 0.00266 0.00254 3.02667 D49 -1.18546 -0.00124 0.00000 0.00712 0.00700 -1.17846 D50 -0.82083 0.00099 0.00000 0.02980 0.02982 -0.79101 D51 1.18864 0.00077 0.00000 0.03212 0.03216 1.22080 D52 -3.02095 0.00065 0.00000 0.03658 0.03662 -2.98433 D53 -0.02529 -0.00017 0.00000 0.00437 0.00438 -0.02090 D54 -1.83921 0.00205 0.00000 0.04892 0.04971 -1.78950 D55 1.74399 -0.00076 0.00000 0.02098 0.02218 1.76617 D56 1.84310 -0.00244 0.00000 -0.03846 -0.03839 1.80471 D57 0.02917 -0.00022 0.00000 0.00610 0.00693 0.03611 D58 -2.67081 -0.00303 0.00000 -0.02185 -0.02060 -2.69140 D59 -1.80834 0.00039 0.00000 -0.01465 -0.01340 -1.82174 D60 2.66092 0.00261 0.00000 0.02991 0.03193 2.69285 D61 -0.03906 -0.00020 0.00000 0.00196 0.00440 -0.03466 D62 -1.74185 -0.00219 0.00000 -0.07574 -0.07426 -1.81611 D63 1.43016 -0.00178 0.00000 -0.13061 -0.13043 1.29973 D64 2.86168 0.00021 0.00000 -0.03272 -0.03080 2.83088 D65 -0.24950 0.00063 0.00000 -0.08759 -0.08697 -0.33647 D66 0.19587 -0.00311 0.00000 -0.06430 -0.06256 0.13331 D67 -2.91531 -0.00270 0.00000 -0.11917 -0.11873 -3.03404 D68 1.78523 0.00000 0.00000 0.04489 0.04637 1.83160 D69 -1.36721 0.00057 0.00000 0.08271 0.08270 -1.28451 D70 -0.11971 0.00064 0.00000 0.03387 0.03540 -0.08431 D71 3.01105 0.00121 0.00000 0.07169 0.07173 3.08277 D72 -2.84790 -0.00244 0.00000 -0.00301 -0.00047 -2.84836 D73 0.28286 -0.00187 0.00000 0.03481 0.03586 0.31871 D74 0.05052 -0.00029 0.00000 -0.01976 -0.01982 0.03070 D75 2.25786 0.00002 0.00000 -0.02929 -0.02935 2.22852 D76 -1.98693 -0.00019 0.00000 -0.02872 -0.02875 -2.01569 D77 -2.14599 -0.00060 0.00000 -0.01501 -0.01503 -2.16102 D78 0.06136 -0.00030 0.00000 -0.02454 -0.02456 0.03680 D79 2.09974 -0.00050 0.00000 -0.02397 -0.02397 2.07577 D80 2.10188 -0.00036 0.00000 -0.01428 -0.01430 2.08757 D81 -1.97396 -0.00006 0.00000 -0.02381 -0.02383 -1.99780 D82 0.06442 -0.00026 0.00000 -0.02323 -0.02324 0.04118 D83 -0.27268 0.00323 0.00000 0.08448 0.08416 -0.18852 D84 2.84116 0.00275 0.00000 0.13430 0.13565 2.97681 D85 0.24743 -0.00293 0.00000 -0.07691 -0.07692 0.17050 D86 -2.88460 -0.00351 0.00000 -0.11027 -0.10905 -2.99365 Item Value Threshold Converged? Maximum Force 0.025367 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.222409 0.001800 NO RMS Displacement 0.040739 0.001200 NO Predicted change in Energy=-1.163807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789297 0.735610 -0.163491 2 6 0 -1.501513 0.477546 0.169506 3 6 0 -2.411176 3.064962 0.220258 4 6 0 -3.255555 2.078880 -0.142129 5 1 0 -3.366972 -0.001931 -0.687424 6 1 0 -4.170858 2.313993 -0.650858 7 6 0 -0.686423 1.481353 -1.694843 8 1 0 -1.075871 0.694357 -2.295745 9 6 0 -1.095873 2.776078 -1.697801 10 1 0 -1.883093 3.198314 -2.272945 11 1 0 -2.689453 4.092739 0.078198 12 1 0 -1.090835 -0.502750 0.010908 13 6 0 -1.311699 2.806159 1.235902 14 1 0 -0.493602 3.496621 1.105330 15 1 0 -1.736562 3.019507 2.211129 16 6 0 -0.810560 1.328253 1.224241 17 1 0 0.264561 1.286663 1.124230 18 1 0 -1.050775 0.874717 2.178518 19 6 0 0.737165 1.440521 -1.284663 20 6 0 0.016092 3.634681 -1.247073 21 8 0 1.045024 2.802272 -0.877734 22 8 0 1.507803 0.531482 -1.243658 23 8 0 0.104241 4.818445 -1.154143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354944 0.000000 3 C 2.390840 2.743134 0.000000 4 C 1.422050 2.395423 1.347834 0.000000 5 H 1.073397 2.108119 3.338153 2.153958 0.000000 6 H 2.153492 3.342296 2.102208 1.073249 2.451750 7 C 2.706151 2.268875 3.024929 3.060784 3.224960 8 H 2.735697 2.511103 3.705816 3.362438 2.884555 9 C 3.063544 2.989085 2.343592 2.751441 3.727746 10 H 3.366885 3.676105 2.552002 2.770769 3.867473 11 H 3.367299 3.806464 1.074219 2.103484 4.220372 12 H 2.109200 1.074611 3.809947 3.372573 2.432958 13 C 2.903235 2.568204 1.519000 2.491281 3.976016 14 H 3.808321 3.317600 2.155637 3.345822 4.869301 15 H 3.458794 3.268797 2.102555 2.954647 4.493209 16 C 2.488459 1.521047 2.566342 2.899725 3.458193 17 H 3.359753 2.164529 3.337526 3.823936 4.258004 18 H 2.920072 2.096912 3.237692 3.420010 3.787731 19 C 3.766943 2.837888 3.849110 4.201749 4.391048 20 C 4.177197 3.778535 2.892969 3.787491 4.998328 21 O 4.413984 3.603597 3.635919 4.422599 5.231203 22 O 4.435482 3.325045 4.890804 5.128098 4.935318 23 O 5.101323 4.813927 3.360209 4.451698 5.958454 6 7 8 9 10 6 H 0.000000 7 C 3.731553 0.000000 8 H 3.861065 1.064009 0.000000 9 C 3.281029 1.357929 2.165987 0.000000 10 H 2.940588 2.171216 2.630956 1.062446 0.000000 11 H 2.426936 3.738334 4.448399 2.725301 2.641607 12 H 4.225934 2.647603 2.598834 3.697354 4.420581 13 C 3.460763 3.276484 4.121632 2.941785 3.576630 14 H 4.243232 3.455351 4.445113 2.956257 3.665026 15 H 3.822893 4.327276 5.114171 3.968560 4.490029 16 C 3.972315 2.925731 3.586435 3.273520 4.108256 17 H 4.886644 2.981517 3.720727 3.468861 4.450576 18 H 4.451046 3.937472 4.477967 4.317761 5.089930 19 C 5.025272 1.482065 2.205934 2.305303 3.306401 20 C 4.430602 2.308863 3.307204 1.475405 2.202211 21 O 5.243597 2.326027 3.309419 2.292735 3.267619 22 O 5.981301 2.433198 2.794420 3.467505 4.435043 23 O 4.980166 3.471843 4.438921 2.430453 2.797507 11 12 13 14 15 11 H 0.000000 12 H 4.866069 0.000000 13 C 2.212188 3.535289 0.000000 14 H 2.496421 4.189202 1.078457 0.000000 15 H 2.570841 4.202883 1.084939 1.730716 0.000000 16 C 3.533559 2.214340 1.560603 2.194635 2.166048 17 H 4.206477 2.505710 2.192244 2.336468 2.861571 18 H 4.177593 2.568570 2.164966 2.887310 2.251997 19 C 4.542396 2.965871 3.523643 3.384436 4.564327 20 C 3.047316 4.463871 2.935071 2.410944 3.925481 21 O 4.065148 4.034198 3.165693 2.604234 4.162389 22 O 5.660991 3.065370 4.389985 4.279652 5.352731 23 O 3.138477 5.576797 3.430232 2.685117 4.236719 16 17 18 19 20 16 C 0.000000 17 H 1.080564 0.000000 18 H 1.083533 1.735319 0.000000 19 C 2.950027 2.459633 3.938336 0.000000 20 C 3.479994 3.346342 4.526620 2.309913 0.000000 21 O 3.167684 2.629458 4.177142 1.454213 1.374052 22 O 3.478531 2.779000 4.286656 1.192442 3.443118 23 O 4.321459 4.205968 5.290906 3.439186 1.190674 21 22 23 21 O 0.000000 22 O 2.346179 0.000000 23 O 2.241969 4.511769 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 -2.251023 -0.768696 -0.664483 2 6 0 -1.345214 -1.385054 0.132691 3 6 0 -1.447187 1.355710 0.081752 4 6 0 -2.296681 0.652335 -0.693026 5 1 0 -2.733989 -1.315544 -1.451808 6 1 0 -2.812610 1.134446 -1.501264 7 6 0 0.414815 -0.700351 -1.124796 8 1 0 0.113571 -1.351002 -1.910939 9 6 0 0.415268 0.657184 -1.157501 10 1 0 0.089215 1.279480 -1.954513 11 1 0 -1.347910 2.416918 -0.052148 12 1 0 -1.191102 -2.445505 0.052178 13 6 0 -0.990143 0.807201 1.422501 14 1 0 -0.038105 1.225812 1.707908 15 1 0 -1.707647 1.154665 2.158402 16 6 0 -0.955127 -0.752562 1.459857 17 1 0 0.006682 -1.108397 1.800331 18 1 0 -1.686206 -1.097111 2.181558 19 6 0 1.465376 -1.147141 -0.179694 20 6 0 1.424782 1.162249 -0.207444 21 8 0 1.934157 0.073061 0.457556 22 8 0 1.867335 -2.240657 0.074411 23 8 0 1.785871 2.270220 0.036927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1863576 0.8978253 0.6829683 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 822.0004495291 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.002713 -0.009436 0.017901 Ang= -2.34 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) = -605.600762439 A.U. after 16 cycles NFock= 16 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 -0.005488664 0.007277241 -0.003399348 2 6 -0.002608668 -0.005052576 0.012252262 3 6 0.001012887 0.006666711 0.010822919 4 6 -0.002091085 -0.013691176 -0.005202860 5 1 -0.000871914 -0.000234558 0.001269164 6 1 -0.000923270 -0.000461167 0.001246513 7 6 0.006920650 0.003796669 -0.012254132 8 1 -0.000464188 -0.000296452 0.001822493 9 6 -0.000800761 0.002963529 -0.008752734 10 1 -0.001703250 -0.001000279 0.001052953 11 1 0.001098796 0.000104014 -0.000889491 12 1 0.000837090 0.000759031 -0.001124822 13 6 0.001157512 -0.000354472 -0.001534786 14 1 0.000044885 0.000349261 0.000797648 15 1 -0.000649730 0.000055660 -0.000490389 16 6 0.001696508 0.001715575 -0.002806662 17 1 -0.000947340 -0.000369762 0.000481484 18 1 0.000090438 -0.000594930 0.000348306 19 6 -0.001374881 0.014252527 0.009086128 20 6 -0.002649183 0.000697284 0.002768756 21 8 0.012746747 -0.039134459 -0.006831935 22 8 -0.001898290 0.016519134 0.002541099 23 8 -0.003134289 0.006033196 -0.001202567 ------------------------------------------------------------------- Cartesian Forces: Max 0.039134459 RMS 0.006988654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028565170 RMS 0.003538420 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 --- -0.12731 -0.00862 0.00098 0.00458 0.00797 Eigenvalues --- 0.01445 0.01698 0.01799 0.02019 0.02343 Eigenvalues --- 0.02497 0.02778 0.02949 0.03139 0.03525 Eigenvalues --- 0.03711 0.04200 0.04373 0.04490 0.04641 Eigenvalues --- 0.05173 0.05285 0.05625 0.06136 0.06589 Eigenvalues --- 0.07468 0.08394 0.08667 0.09274 0.09743 Eigenvalues --- 0.09797 0.10687 0.11439 0.11578 0.11719 Eigenvalues --- 0.13079 0.15265 0.17035 0.17725 0.20953 Eigenvalues --- 0.22116 0.23404 0.25721 0.27023 0.28041 Eigenvalues --- 0.29023 0.29416 0.29732 0.29991 0.30080 Eigenvalues --- 0.30119 0.30194 0.30287 0.30404 0.30900 Eigenvalues --- 0.31650 0.33453 0.34982 0.36706 0.42028 Eigenvalues --- 0.49041 0.64137 0.71339 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 R25 1 0.67879 0.33817 -0.21877 0.21191 0.13852 R1 D20 D60 D58 D22 1 -0.12978 0.12461 0.12280 -0.12160 0.11103 RFO step: Lambda0=7.334726337D-04 Lambda=-1.21740523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.04957532 RMS(Int)= 0.00242402 Iteration 2 RMS(Cart)= 0.00282113 RMS(Int)= 0.00080061 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00080057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56047 0.00494 0.00000 0.04792 0.04825 2.60872 R2 2.68729 -0.00641 0.00000 -0.07632 -0.07572 2.61157 R3 2.02843 0.00001 0.00000 0.00136 0.00136 2.02979 R4 4.28755 0.00865 0.00000 -0.04622 -0.04595 4.24160 R5 2.03072 -0.00021 0.00000 -0.00056 -0.00056 2.03016 R6 2.87436 -0.00083 0.00000 -0.00171 -0.00171 2.87265 R7 2.54704 0.01000 0.00000 0.06918 0.06944 2.61648 R8 4.42875 0.00604 0.00000 -0.17235 -0.17280 4.25595 R9 2.02998 -0.00007 0.00000 -0.00116 -0.00116 2.02882 R10 2.87049 -0.00124 0.00000 -0.00294 -0.00318 2.86732 R11 2.02815 0.00010 0.00000 0.00134 0.00134 2.02949 R12 2.01069 -0.00064 0.00000 -0.00002 -0.00002 2.01066 R13 2.56611 -0.00114 0.00000 0.01938 0.01914 2.58525 R14 2.80070 0.00054 0.00000 0.00161 0.00164 2.80233 R15 2.00773 0.00029 0.00000 0.00168 0.00168 2.00941 R16 2.78811 0.00184 0.00000 0.00651 0.00654 2.79465 R17 2.03799 0.00016 0.00000 0.00246 0.00246 2.04045 R18 2.05024 -0.00018 0.00000 0.00329 0.00329 2.05353 R19 2.94911 -0.00137 0.00000 -0.00309 -0.00339 2.94573 R20 2.04197 -0.00097 0.00000 -0.00125 -0.00125 2.04071 R21 2.04758 0.00054 0.00000 0.00390 0.00390 2.05148 R22 2.74806 -0.02857 0.00000 -0.14489 -0.14503 2.60303 R23 2.25339 -0.01373 0.00000 0.00139 0.00139 2.25478 R24 2.59658 0.01392 0.00000 0.02758 0.02760 2.62418 R25 2.25005 0.00567 0.00000 0.00755 0.00755 2.25759 A1 2.08041 -0.00014 0.00000 0.00197 0.00149 2.08191 A2 2.09508 0.00061 0.00000 -0.00645 -0.00733 2.08775 A3 2.07136 -0.00024 0.00000 0.02192 0.02122 2.09258 A4 1.62606 0.00046 0.00000 0.02759 0.02756 1.65362 A5 2.09520 0.00004 0.00000 0.00801 0.00807 2.10327 A6 2.08937 0.00077 0.00000 -0.00203 -0.00204 2.08733 A7 1.71634 -0.00036 0.00000 0.00285 0.00240 1.71874 A8 1.73063 -0.00074 0.00000 -0.02926 -0.02900 1.70164 A9 2.02522 -0.00054 0.00000 -0.00662 -0.00673 2.01849 A10 1.61218 0.00003 0.00000 0.03232 0.03237 1.64455 A11 2.09686 0.00089 0.00000 0.00971 0.01002 2.10687 A12 2.10432 -0.00019 0.00000 -0.01960 -0.02023 2.08409 A13 1.72652 -0.00070 0.00000 -0.02929 -0.02923 1.69728 A14 1.69108 0.00026 0.00000 0.01870 0.01898 1.71005 A15 2.02521 -0.00055 0.00000 0.00163 0.00167 2.02688 A16 2.08255 -0.00054 0.00000 -0.00412 -0.00450 2.07805 A17 2.07081 -0.00003 0.00000 0.02449 0.02401 2.09481 A18 2.09607 0.00081 0.00000 -0.00571 -0.00639 2.08968 A19 1.57613 -0.00079 0.00000 -0.01527 -0.01515 1.56097 A20 1.89157 -0.00069 0.00000 -0.01330 -0.01409 1.87748 A21 1.67646 0.00041 0.00000 0.00648 0.00834 1.68480 A22 2.20636 0.00077 0.00000 0.01682 0.01737 2.22372 A23 2.08002 0.00115 0.00000 0.00494 0.00484 2.08487 A24 1.89283 -0.00129 0.00000 -0.01007 -0.01122 1.88161 A25 1.85977 -0.00023 0.00000 0.01915 0.01971 1.87948 A26 1.54901 -0.00057 0.00000 -0.01790 -0.01798 1.53103 A27 1.67220 0.00161 0.00000 0.01074 0.01032 1.68251 A28 2.21870 0.00093 0.00000 -0.00263 -0.00261 2.21609 A29 1.90386 -0.00364 0.00000 -0.02281 -0.02373 1.88013 A30 2.08579 0.00262 0.00000 0.02277 0.02383 2.10962 A31 1.93804 0.00015 0.00000 0.01205 0.01224 1.95027 A32 1.85882 -0.00042 0.00000 -0.01384 -0.01368 1.84514 A33 1.97011 -0.00001 0.00000 -0.00162 -0.00236 1.96774 A34 1.85458 -0.00009 0.00000 -0.00565 -0.00568 1.84890 A35 1.94100 0.00024 0.00000 0.00967 0.00969 1.95069 A36 1.89514 0.00009 0.00000 -0.00241 -0.00217 1.89297 A37 1.97030 0.00060 0.00000 -0.00462 -0.00502 1.96529 A38 1.94579 0.00013 0.00000 0.00270 0.00282 1.94861 A39 1.85032 -0.00075 0.00000 0.00219 0.00230 1.85262 A40 1.93547 -0.00009 0.00000 0.01057 0.01066 1.94613 A41 1.89507 0.00014 0.00000 -0.00244 -0.00229 1.89278 A42 1.86083 -0.00010 0.00000 -0.00940 -0.00945 1.85138 A43 1.82864 0.00811 0.00000 0.04190 0.03918 1.86782 A44 2.28008 0.00691 0.00000 0.03774 0.03855 2.31862 A45 2.17417 -0.01500 0.00000 -0.08074 -0.07968 2.09450 A46 1.86914 -0.00207 0.00000 -0.00001 -0.00252 1.86662 A47 2.28923 -0.00335 0.00000 -0.00769 -0.00647 2.28276 A48 2.12454 0.00545 0.00000 0.00731 0.00841 2.13294 A49 1.91086 -0.00067 0.00000 0.02027 0.01651 1.92736 D1 -1.20136 -0.00016 0.00000 0.04174 0.04159 -1.15977 D2 -2.97331 -0.00002 0.00000 0.02042 0.02032 -2.95298 D3 0.58623 -0.00061 0.00000 0.02372 0.02382 0.61004 D4 1.65025 0.00073 0.00000 0.11326 0.11295 1.76320 D5 -0.12170 0.00086 0.00000 0.09195 0.09168 -0.03002 D6 -2.84535 0.00028 0.00000 0.09524 0.09517 -2.75018 D7 -0.01047 0.00007 0.00000 -0.00832 -0.00817 -0.01864 D8 2.85533 0.00116 0.00000 0.04931 0.05020 2.90553 D9 -2.86603 -0.00094 0.00000 -0.07420 -0.07496 -2.94099 D10 -0.00023 0.00015 0.00000 -0.01656 -0.01659 -0.01682 D11 -1.21682 0.00009 0.00000 -0.03371 -0.03441 -1.25124 D12 1.03208 0.00040 0.00000 -0.02562 -0.02558 1.00649 D13 2.98255 -0.00100 0.00000 -0.03721 -0.03789 2.94466 D14 0.89490 0.00017 0.00000 -0.01946 -0.01979 0.87510 D15 -3.13939 0.00048 0.00000 -0.01137 -0.01096 3.13283 D16 -1.18892 -0.00092 0.00000 -0.02296 -0.02327 -1.21219 D17 2.95837 -0.00068 0.00000 -0.03302 -0.03329 2.92508 D18 -1.07591 -0.00037 0.00000 -0.02493 -0.02446 -1.10038 D19 0.87456 -0.00177 0.00000 -0.03652 -0.03677 0.83779 D20 -0.56328 0.00022 0.00000 0.01429 0.01413 -0.54914 D21 -2.75554 -0.00024 0.00000 0.00158 0.00152 -2.75402 D22 1.50933 0.00025 0.00000 0.01013 0.01000 1.51933 D23 1.16457 0.00051 0.00000 0.02865 0.02861 1.19319 D24 -1.02769 0.00005 0.00000 0.01594 0.01600 -1.01169 D25 -3.04601 0.00054 0.00000 0.02449 0.02448 -3.02152 D26 2.98005 -0.00046 0.00000 0.01411 0.01407 2.99413 D27 0.78779 -0.00092 0.00000 0.00140 0.00146 0.78925 D28 -1.23053 -0.00043 0.00000 0.00994 0.00994 -1.22059 D29 1.17855 0.00082 0.00000 -0.00148 -0.00182 1.17673 D30 -1.68319 -0.00015 0.00000 -0.06481 -0.06489 -1.74809 D31 2.95431 0.00016 0.00000 -0.01466 -0.01457 2.93974 D32 0.09257 -0.00080 0.00000 -0.07799 -0.07764 0.01492 D33 -0.55692 0.00053 0.00000 -0.04018 -0.03996 -0.59688 D34 2.86452 -0.00044 0.00000 -0.10351 -0.10303 2.76149 D35 -0.99702 -0.00034 0.00000 -0.00157 -0.00189 -0.99890 D36 1.24673 0.00040 0.00000 -0.00685 -0.00726 1.23947 D37 -2.95016 0.00302 0.00000 0.01453 0.01508 -2.93508 D38 -3.10907 -0.00116 0.00000 -0.01403 -0.01414 -3.12321 D39 -0.86533 -0.00042 0.00000 -0.01932 -0.01952 -0.88485 D40 1.22097 0.00221 0.00000 0.00206 0.00282 1.22380 D41 1.11796 -0.00050 0.00000 -0.01380 -0.01372 1.10425 D42 -2.92148 0.00024 0.00000 -0.01909 -0.01909 -2.94057 D43 -0.83518 0.00286 0.00000 0.00229 0.00325 -0.83193 D44 2.70573 -0.00001 0.00000 0.09358 0.09330 2.79903 D45 -1.56565 -0.00028 0.00000 0.08519 0.08495 -1.48070 D46 0.51241 -0.00045 0.00000 0.07234 0.07225 0.58466 D47 1.01486 -0.00017 0.00000 0.04791 0.04820 1.06306 D48 3.02667 -0.00043 0.00000 0.03952 0.03984 3.06651 D49 -1.17846 -0.00060 0.00000 0.02668 0.02715 -1.15131 D50 -0.79101 0.00063 0.00000 0.07094 0.07103 -0.71998 D51 1.22080 0.00036 0.00000 0.06256 0.06267 1.28348 D52 -2.98433 0.00019 0.00000 0.04971 0.04998 -2.93435 D53 -0.02090 0.00075 0.00000 0.01552 0.01552 -0.00538 D54 -1.78950 0.00127 0.00000 0.02468 0.02439 -1.76512 D55 1.76617 0.00108 0.00000 0.02696 0.02593 1.79210 D56 1.80471 -0.00049 0.00000 -0.00742 -0.00800 1.79670 D57 0.03611 0.00003 0.00000 0.00174 0.00086 0.03697 D58 -2.69140 -0.00016 0.00000 0.00402 0.00241 -2.68899 D59 -1.82174 0.00111 0.00000 0.01798 0.01651 -1.80523 D60 2.69285 0.00163 0.00000 0.02714 0.02538 2.71822 D61 -0.03466 0.00144 0.00000 0.02942 0.02692 -0.00774 D62 -1.81611 -0.00021 0.00000 -0.08405 -0.08467 -1.90078 D63 1.29973 0.00065 0.00000 -0.13316 -0.13342 1.16631 D64 2.83088 0.00030 0.00000 -0.07081 -0.07260 2.75828 D65 -0.33647 0.00116 0.00000 -0.11992 -0.12135 -0.45782 D66 0.13331 -0.00111 0.00000 -0.09833 -0.09937 0.03394 D67 -3.03404 -0.00025 0.00000 -0.14744 -0.14811 3.10103 D68 1.83160 0.00064 0.00000 0.08512 0.08319 1.91479 D69 -1.28451 -0.00070 0.00000 0.10300 0.10240 -1.18211 D70 -0.08431 0.00108 0.00000 0.06534 0.06347 -0.02084 D71 3.08277 -0.00026 0.00000 0.08321 0.08267 -3.11774 D72 -2.84836 0.00121 0.00000 0.07329 0.07122 -2.77714 D73 0.31871 -0.00013 0.00000 0.09117 0.09043 0.40914 D74 0.03070 -0.00033 0.00000 -0.05821 -0.05822 -0.02751 D75 2.22852 0.00024 0.00000 -0.04975 -0.04982 2.17870 D76 -2.01569 0.00015 0.00000 -0.05659 -0.05661 -2.07230 D77 -2.16102 -0.00071 0.00000 -0.08075 -0.08064 -2.24166 D78 0.03680 -0.00014 0.00000 -0.07229 -0.07225 -0.03545 D79 2.07577 -0.00023 0.00000 -0.07913 -0.07904 1.99674 D80 2.08757 -0.00079 0.00000 -0.07795 -0.07794 2.00963 D81 -1.99780 -0.00022 0.00000 -0.06949 -0.06955 -2.06735 D82 0.04118 -0.00031 0.00000 -0.07633 -0.07634 -0.03516 D83 -0.18852 0.00201 0.00000 0.13939 0.14050 -0.04803 D84 2.97681 0.00084 0.00000 0.18255 0.17982 -3.12656 D85 0.17050 -0.00174 0.00000 -0.12628 -0.12707 0.04343 D86 -2.99365 -0.00070 0.00000 -0.14236 -0.14450 -3.13815 Item Value Threshold Converged? Maximum Force 0.028565 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.300039 0.001800 NO RMS Displacement 0.049925 0.001200 NO Predicted change in Energy=-8.074699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827744 0.750514 -0.165916 2 6 0 -1.509220 0.479628 0.140397 3 6 0 -2.376222 3.068090 0.167160 4 6 0 -3.266682 2.060937 -0.164179 5 1 0 -3.442199 -0.019346 -0.594277 6 1 0 -4.213815 2.310983 -0.604408 7 6 0 -0.683361 1.484990 -1.688606 8 1 0 -1.058664 0.686956 -2.283905 9 6 0 -1.111702 2.784187 -1.674734 10 1 0 -1.912929 3.199450 -2.237115 11 1 0 -2.627490 4.098635 0.001415 12 1 0 -1.102314 -0.501485 -0.020833 13 6 0 -1.301134 2.800768 1.203972 14 1 0 -0.489085 3.508550 1.129784 15 1 0 -1.769282 2.983745 2.167418 16 6 0 -0.789252 1.328672 1.175577 17 1 0 0.282565 1.284572 1.051288 18 1 0 -0.999218 0.873320 2.138433 19 6 0 0.736816 1.471091 -1.262003 20 6 0 0.019449 3.626432 -1.229573 21 8 0 1.082131 2.771710 -0.967798 22 8 0 1.522266 0.590541 -1.084884 23 8 0 0.091854 4.805533 -1.051502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380475 0.000000 3 C 2.384527 2.729934 0.000000 4 C 1.381983 2.383689 1.384580 0.000000 5 H 1.074119 2.127235 3.353856 2.131517 0.000000 6 H 2.132729 3.350138 2.131965 1.073958 2.454776 7 C 2.730645 2.244560 2.969150 3.054364 3.327427 8 H 2.760356 2.474515 3.662441 3.355056 3.005819 9 C 3.058947 2.960356 2.252150 2.729250 3.802420 10 H 3.335272 3.634965 2.452026 2.725054 3.924058 11 H 3.358276 3.790390 1.073607 2.142009 4.239854 12 H 2.136740 1.074314 3.794739 3.357237 2.456900 13 C 2.900116 2.561675 1.517319 2.506505 3.971260 14 H 3.841215 3.345733 2.163779 3.388948 4.913178 15 H 3.398840 3.232190 2.092015 2.920638 4.409554 16 C 2.507852 1.520141 2.561436 2.910123 3.462321 17 H 3.382429 2.165214 3.321411 3.831091 4.275740 18 H 2.944251 2.099344 3.255622 3.442942 3.772627 19 C 3.798253 2.827438 3.779407 4.192986 4.486806 20 C 4.184350 3.757130 2.828754 3.792690 5.067377 21 O 4.473854 3.632745 3.651872 4.479193 5.329078 22 O 4.448897 3.271625 4.785820 5.093504 5.025791 23 O 5.074593 4.764190 3.255033 4.427178 5.998169 6 7 8 9 10 6 H 0.000000 7 C 3.784423 0.000000 8 H 3.925959 1.063998 0.000000 9 C 3.315513 1.368058 2.184555 0.000000 10 H 2.957901 2.179925 2.654164 1.063335 0.000000 11 H 2.465592 3.669735 4.395846 2.614357 2.515978 12 H 4.234616 2.627369 2.556519 3.678466 4.389296 13 C 3.463212 3.237271 4.085619 2.884979 3.517715 14 H 4.279627 3.475034 4.465321 2.962714 3.668635 15 H 3.756510 4.277198 5.059101 3.903123 4.412151 16 C 3.982576 2.870399 3.528795 3.216639 4.050793 17 H 4.900233 2.912079 3.644112 3.409402 4.393239 18 H 4.463596 3.888462 4.426663 4.266651 5.038965 19 C 5.064247 1.482931 2.209728 2.304688 3.310470 20 C 4.476803 2.300093 3.303705 1.478867 2.220707 21 O 5.328354 2.300473 3.265171 2.304954 3.280931 22 O 6.007779 2.455466 2.847481 3.478188 4.464819 23 O 4.996143 3.468842 4.450301 2.433680 2.829193 11 12 13 14 15 11 H 0.000000 12 H 4.846417 0.000000 13 C 2.211295 3.527683 0.000000 14 H 2.488815 4.216675 1.079761 0.000000 15 H 2.582842 4.168947 1.086680 1.729454 0.000000 16 C 3.525688 2.208818 1.558812 2.200924 2.164134 17 H 4.182058 2.501466 2.197786 2.355353 2.888428 18 H 4.197711 2.561864 2.163198 2.867411 2.246716 19 C 4.451828 2.968831 3.464436 3.372643 4.508834 20 C 2.957126 4.445121 2.889256 2.416416 3.892577 21 O 4.057264 4.047511 3.224496 2.722407 4.243241 22 O 5.541412 3.035317 4.253887 4.179122 5.209529 23 O 3.000528 5.536492 3.323651 2.603394 4.140553 16 17 18 19 20 16 C 0.000000 17 H 1.079900 0.000000 18 H 1.085599 1.730312 0.000000 19 C 2.879403 2.364837 3.864468 0.000000 20 C 3.423221 3.279614 4.467749 2.271820 0.000000 21 O 3.190374 2.632033 4.193396 1.377465 1.388657 22 O 3.316268 2.565496 4.102149 1.193177 3.390579 23 O 4.221941 4.105516 5.179616 3.402762 1.194667 21 22 23 21 O 0.000000 22 O 2.228212 0.000000 23 O 2.263645 4.451218 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 -2.306073 -0.724009 -0.619858 2 6 0 -1.340472 -1.381106 0.116042 3 6 0 -1.387025 1.348429 0.119277 4 6 0 -2.325107 0.657812 -0.629128 5 1 0 -2.897551 -1.272353 -1.329228 6 1 0 -2.918446 1.182203 -1.354628 7 6 0 0.371510 -0.677259 -1.153512 8 1 0 0.046658 -1.325292 -1.932367 9 6 0 0.353975 0.690678 -1.148976 10 1 0 -0.017713 1.328032 -1.914684 11 1 0 -1.255107 2.406299 -0.007765 12 1 0 -1.195855 -2.439741 0.004112 13 6 0 -0.915556 0.770077 1.440444 14 1 0 0.025622 1.198298 1.751400 15 1 0 -1.646587 1.088402 2.178777 16 6 0 -0.867474 -0.787977 1.433350 17 1 0 0.110482 -1.155111 1.707210 18 1 0 -1.550316 -1.156207 2.192730 19 6 0 1.452310 -1.120007 -0.239766 20 6 0 1.413654 1.151442 -0.226033 21 8 0 2.007631 0.015413 0.307819 22 8 0 1.827830 -2.196809 0.111167 23 8 0 1.739584 2.253521 0.100188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145814 0.9078144 0.6914845 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 826.6996065384 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= 2.70D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.008743 -0.013481 0.001310 Ang= -1.85 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) = -605.601491838 A.U. after 15 cycles NFock= 15 Conv=0.87D-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 0.007740898 -0.012408748 0.002715859 2 6 -0.001169636 0.005138588 -0.002697644 3 6 -0.000587401 -0.008767375 -0.006865793 4 6 0.002196285 0.017945786 0.005446459 5 1 0.000579813 0.001092737 -0.001114143 6 1 0.000837184 -0.000519554 -0.000491385 7 6 0.002482205 -0.013888807 0.000040548 8 1 -0.000049304 0.001706921 -0.001212396 9 6 -0.006258895 0.005382314 0.002585509 10 1 0.003184080 0.000563335 -0.002518268 11 1 -0.001753376 -0.000357546 0.001031906 12 1 -0.001339623 -0.000092498 0.000092138 13 6 -0.002133480 0.000259824 0.004048174 14 1 -0.000987178 -0.000028711 -0.000835345 15 1 0.000618549 -0.000515469 -0.000534240 16 6 -0.000398838 -0.000324026 0.002112105 17 1 -0.001478857 -0.001145362 0.000436212 18 1 -0.000202090 0.000286003 -0.000451748 19 6 0.006635764 -0.008907765 0.004527031 20 6 -0.002083861 0.011844791 0.000138706 21 8 -0.001103737 0.012863517 0.002580331 22 8 -0.005217651 -0.005953505 -0.006536654 23 8 0.000489149 -0.004174448 -0.002497361 ------------------------------------------------------------------- Cartesian Forces: Max 0.017945786 RMS 0.004913581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014866233 RMS 0.002442220 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 --- -0.12772 -0.01039 0.00434 0.00748 0.00870 Eigenvalues --- 0.01483 0.01701 0.01802 0.02076 0.02343 Eigenvalues --- 0.02500 0.02787 0.02948 0.03111 0.03526 Eigenvalues --- 0.03710 0.04209 0.04359 0.04490 0.04665 Eigenvalues --- 0.05076 0.05292 0.05612 0.06100 0.06630 Eigenvalues --- 0.07253 0.08269 0.08567 0.09229 0.09716 Eigenvalues --- 0.09800 0.10652 0.11328 0.11538 0.11704 Eigenvalues --- 0.13111 0.15483 0.17035 0.18326 0.20928 Eigenvalues --- 0.22325 0.23757 0.26356 0.27516 0.28112 Eigenvalues --- 0.29024 0.29430 0.29738 0.30011 0.30079 Eigenvalues --- 0.30128 0.30206 0.30293 0.30406 0.30877 Eigenvalues --- 0.31639 0.33312 0.35231 0.36693 0.42078 Eigenvalues --- 0.49360 0.64126 0.71400 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 R25 1 0.67919 0.34523 -0.21854 0.21129 0.13851 R1 D58 D20 D60 D22 1 -0.12974 -0.12376 0.12352 0.12193 0.11027 RFO step: Lambda0=9.645207627D-06 Lambda=-1.05397464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.03736966 RMS(Int)= 0.00359636 Iteration 2 RMS(Cart)= 0.00566282 RMS(Int)= 0.00052751 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00052749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60872 -0.00695 0.00000 -0.01448 -0.01428 2.59443 R2 2.61157 0.00850 0.00000 0.02138 0.02164 2.63321 R3 2.02979 -0.00067 0.00000 -0.00336 -0.00336 2.02643 R4 4.24160 -0.00008 0.00000 0.04287 0.04292 4.28453 R5 2.03016 -0.00044 0.00000 -0.00201 -0.00201 2.02815 R6 2.87265 0.00011 0.00000 -0.00414 -0.00415 2.86850 R7 2.61648 -0.01110 0.00000 -0.01921 -0.01915 2.59733 R8 4.25595 0.00044 0.00000 -0.24545 -0.24566 4.01029 R9 2.02882 -0.00009 0.00000 0.00033 0.00033 2.02916 R10 2.86732 0.00086 0.00000 0.00503 0.00501 2.87233 R11 2.02949 -0.00066 0.00000 -0.00229 -0.00229 2.02720 R12 2.01066 -0.00058 0.00000 -0.00367 -0.00367 2.00700 R13 2.58525 0.00938 0.00000 0.01387 0.01391 2.59916 R14 2.80233 -0.00089 0.00000 -0.00980 -0.00981 2.79252 R15 2.00941 -0.00085 0.00000 -0.00075 -0.00075 2.00866 R16 2.79465 0.00181 0.00000 0.01393 0.01412 2.80877 R17 2.04045 -0.00070 0.00000 -0.00126 -0.00126 2.03920 R18 2.05353 -0.00083 0.00000 -0.00528 -0.00528 2.04824 R19 2.94573 0.00140 0.00000 -0.00062 -0.00061 2.94512 R20 2.04071 -0.00147 0.00000 -0.00522 -0.00522 2.03550 R21 2.05148 -0.00048 0.00000 -0.00237 -0.00237 2.04911 R22 2.60303 0.01487 0.00000 0.04018 0.03988 2.64291 R23 2.25478 -0.00001 0.00000 -0.00301 -0.00301 2.25176 R24 2.62418 0.00294 0.00000 -0.01883 -0.01900 2.60518 R25 2.25759 -0.00446 0.00000 0.01811 0.01811 2.27570 A1 2.08191 -0.00024 0.00000 -0.00738 -0.00757 2.07434 A2 2.08775 0.00047 0.00000 0.00912 0.00930 2.09704 A3 2.09258 -0.00029 0.00000 -0.00331 -0.00325 2.08934 A4 1.65362 -0.00082 0.00000 -0.00248 -0.00195 1.65167 A5 2.10327 -0.00049 0.00000 -0.00891 -0.00878 2.09449 A6 2.08733 -0.00090 0.00000 0.00780 0.00701 2.09433 A7 1.71874 -0.00071 0.00000 0.00314 0.00297 1.72170 A8 1.70164 0.00267 0.00000 -0.01681 -0.01689 1.68474 A9 2.01849 0.00094 0.00000 0.00758 0.00802 2.02651 A10 1.64455 -0.00014 0.00000 0.03981 0.04082 1.68537 A11 2.10687 -0.00079 0.00000 -0.00656 -0.00711 2.09977 A12 2.08409 -0.00068 0.00000 -0.02710 -0.03034 2.05376 A13 1.69728 -0.00050 0.00000 -0.02043 -0.02060 1.67668 A14 1.71005 0.00237 0.00000 0.06498 0.06545 1.77550 A15 2.02688 0.00081 0.00000 0.00133 0.00086 2.02774 A16 2.07805 0.00089 0.00000 -0.01099 -0.01141 2.06664 A17 2.09481 -0.00078 0.00000 -0.00911 -0.00883 2.08599 A18 2.08968 -0.00016 0.00000 0.01560 0.01552 2.10520 A19 1.56097 0.00132 0.00000 0.03795 0.03771 1.59869 A20 1.87748 -0.00066 0.00000 -0.03228 -0.03265 1.84483 A21 1.68480 0.00038 0.00000 0.00938 0.00939 1.69419 A22 2.22372 -0.00094 0.00000 -0.02148 -0.02111 2.20262 A23 2.08487 -0.00042 0.00000 0.01170 0.01107 2.09594 A24 1.88161 0.00083 0.00000 0.00287 0.00310 1.88471 A25 1.87948 -0.00139 0.00000 0.03503 0.03477 1.91425 A26 1.53103 0.00167 0.00000 0.03769 0.03843 1.56945 A27 1.68251 0.00057 0.00000 0.01093 0.01083 1.69334 A28 2.21609 -0.00041 0.00000 -0.01640 -0.01857 2.19752 A29 1.88013 0.00199 0.00000 -0.00014 -0.00085 1.87927 A30 2.10962 -0.00212 0.00000 -0.02029 -0.02178 2.08784 A31 1.95027 -0.00073 0.00000 0.00306 0.00371 1.95398 A32 1.84514 0.00033 0.00000 -0.01053 -0.01015 1.83499 A33 1.96774 0.00008 0.00000 -0.00413 -0.00578 1.96197 A34 1.84890 0.00016 0.00000 0.00620 0.00595 1.85485 A35 1.95069 0.00047 0.00000 0.00321 0.00363 1.95432 A36 1.89297 -0.00030 0.00000 0.00205 0.00252 1.89550 A37 1.96529 -0.00031 0.00000 -0.01125 -0.01282 1.95247 A38 1.94861 -0.00058 0.00000 -0.00506 -0.00455 1.94406 A39 1.85262 0.00024 0.00000 0.00550 0.00602 1.85864 A40 1.94613 0.00082 0.00000 0.01278 0.01332 1.95945 A41 1.89278 -0.00002 0.00000 0.00203 0.00239 1.89516 A42 1.85138 -0.00017 0.00000 -0.00372 -0.00399 1.84739 A43 1.86782 -0.00293 0.00000 -0.00595 -0.00604 1.86178 A44 2.31862 -0.00904 0.00000 -0.05116 -0.05130 2.26733 A45 2.09450 0.01206 0.00000 0.05881 0.05875 2.15324 A46 1.86662 -0.00165 0.00000 0.00057 0.00091 1.86753 A47 2.28276 0.00104 0.00000 0.00638 0.00622 2.28899 A48 2.13294 0.00063 0.00000 -0.00688 -0.00705 2.12589 A49 1.92736 0.00173 0.00000 0.00307 0.00288 1.93025 D1 -1.15977 -0.00161 0.00000 0.03814 0.03795 -1.12182 D2 -2.95298 -0.00015 0.00000 0.03792 0.03755 -2.91543 D3 0.61004 0.00085 0.00000 0.01860 0.01839 0.62844 D4 1.76320 -0.00192 0.00000 0.02967 0.02987 1.79306 D5 -0.03002 -0.00046 0.00000 0.02945 0.02947 -0.00055 D6 -2.75018 0.00054 0.00000 0.01012 0.01031 -2.73986 D7 -0.01864 0.00032 0.00000 0.00548 0.00598 -0.01265 D8 2.90553 0.00001 0.00000 -0.01590 -0.01502 2.89051 D9 -2.94099 0.00053 0.00000 0.01240 0.01243 -2.92856 D10 -0.01682 0.00023 0.00000 -0.00898 -0.00858 -0.02540 D11 -1.25124 0.00076 0.00000 0.01292 0.01294 -1.23829 D12 1.00649 0.00012 0.00000 -0.00296 -0.00322 1.00327 D13 2.94466 0.00100 0.00000 -0.00416 -0.00439 2.94027 D14 0.87510 -0.00006 0.00000 0.00379 0.00403 0.87914 D15 3.13283 -0.00070 0.00000 -0.01209 -0.01213 3.12070 D16 -1.21219 0.00018 0.00000 -0.01330 -0.01330 -1.22549 D17 2.92508 0.00138 0.00000 0.00837 0.00902 2.93410 D18 -1.10038 0.00074 0.00000 -0.00751 -0.00715 -1.10753 D19 0.83779 0.00162 0.00000 -0.00871 -0.00832 0.82947 D20 -0.54914 -0.00065 0.00000 0.03921 0.03918 -0.50997 D21 -2.75402 -0.00104 0.00000 0.03508 0.03512 -2.71890 D22 1.51933 -0.00068 0.00000 0.03890 0.03872 1.55805 D23 1.19319 -0.00021 0.00000 0.02803 0.02828 1.22147 D24 -1.01169 -0.00061 0.00000 0.02391 0.02422 -0.98747 D25 -3.02152 -0.00025 0.00000 0.02773 0.02782 -2.99370 D26 2.99413 0.00061 0.00000 0.02467 0.02467 3.01880 D27 0.78925 0.00022 0.00000 0.02055 0.02061 0.80986 D28 -1.22059 0.00057 0.00000 0.02437 0.02422 -1.19637 D29 1.17673 0.00125 0.00000 0.01689 0.01698 1.19372 D30 -1.74809 0.00164 0.00000 0.04133 0.04136 -1.70673 D31 2.93974 0.00043 0.00000 0.01622 0.01644 2.95618 D32 0.01492 0.00082 0.00000 0.04066 0.04081 0.05574 D33 -0.59688 -0.00129 0.00000 -0.07706 -0.07589 -0.67276 D34 2.76149 -0.00091 0.00000 -0.05262 -0.05151 2.70998 D35 -0.99890 -0.00019 0.00000 -0.00571 -0.00664 -1.00554 D36 1.23947 -0.00028 0.00000 -0.00208 -0.00242 1.23705 D37 -2.93508 -0.00222 0.00000 -0.01824 -0.01911 -2.95419 D38 -3.12321 0.00073 0.00000 -0.00340 -0.00357 -3.12678 D39 -0.88485 0.00064 0.00000 0.00023 0.00065 -0.88420 D40 1.22380 -0.00130 0.00000 -0.01593 -0.01604 1.20776 D41 1.10425 -0.00051 0.00000 -0.01431 -0.01386 1.09039 D42 -2.94057 -0.00060 0.00000 -0.01068 -0.00964 -2.95021 D43 -0.83193 -0.00254 0.00000 -0.02684 -0.02633 -0.85826 D44 2.79903 0.00116 0.00000 0.13433 0.13375 2.93278 D45 -1.48070 0.00118 0.00000 0.13720 0.13682 -1.34388 D46 0.58466 0.00106 0.00000 0.13083 0.13049 0.71515 D47 1.06306 0.00007 0.00000 0.05542 0.05583 1.11889 D48 3.06651 0.00009 0.00000 0.05828 0.05890 3.12541 D49 -1.15131 -0.00003 0.00000 0.05191 0.05257 -1.09875 D50 -0.71998 -0.00082 0.00000 0.04384 0.04384 -0.67614 D51 1.28348 -0.00081 0.00000 0.04670 0.04691 1.33038 D52 -2.93435 -0.00092 0.00000 0.04033 0.04057 -2.89378 D53 -0.00538 -0.00037 0.00000 0.00082 0.00077 -0.00461 D54 -1.76512 -0.00126 0.00000 -0.07085 -0.07041 -1.83553 D55 1.79210 0.00051 0.00000 0.02711 0.02698 1.81908 D56 1.79670 0.00038 0.00000 0.01367 0.01353 1.81024 D57 0.03697 -0.00051 0.00000 -0.05800 -0.05765 -0.02068 D58 -2.68899 0.00126 0.00000 0.03997 0.03974 -2.64926 D59 -1.80523 -0.00086 0.00000 0.00216 0.00218 -1.80305 D60 2.71822 -0.00175 0.00000 -0.06952 -0.06900 2.64922 D61 -0.00774 0.00002 0.00000 0.02845 0.02839 0.02065 D62 -1.90078 0.00047 0.00000 0.00428 0.00464 -1.89614 D63 1.16631 0.00252 0.00000 0.03567 0.03548 1.20179 D64 2.75828 -0.00122 0.00000 -0.04671 -0.04656 2.71172 D65 -0.45782 0.00084 0.00000 -0.01531 -0.01572 -0.47353 D66 0.03394 0.00010 0.00000 -0.02620 -0.02620 0.00774 D67 3.10103 0.00215 0.00000 0.00520 0.00464 3.10567 D68 1.91479 -0.00112 0.00000 0.02007 0.02010 1.93489 D69 -1.18211 -0.00177 0.00000 0.01822 0.01809 -1.16402 D70 -0.02084 -0.00032 0.00000 -0.02185 -0.02150 -0.04234 D71 -3.11774 -0.00097 0.00000 -0.02369 -0.02351 -3.14125 D72 -2.77714 0.00092 0.00000 0.06826 0.06818 -2.70897 D73 0.40914 0.00027 0.00000 0.06642 0.06617 0.47531 D74 -0.02751 0.00005 0.00000 -0.10587 -0.10575 -0.13327 D75 2.17870 -0.00031 0.00000 -0.11131 -0.11142 2.06728 D76 -2.07230 -0.00006 0.00000 -0.10733 -0.10715 -2.17945 D77 -2.24166 0.00059 0.00000 -0.10930 -0.10906 -2.35072 D78 -0.03545 0.00023 0.00000 -0.11474 -0.11472 -0.15017 D79 1.99674 0.00048 0.00000 -0.11076 -0.11045 1.88628 D80 2.00963 0.00031 0.00000 -0.11994 -0.11999 1.88964 D81 -2.06735 -0.00005 0.00000 -0.12538 -0.12565 -2.19300 D82 -0.03516 0.00020 0.00000 -0.12141 -0.12138 -0.15654 D83 -0.04803 -0.00039 0.00000 0.01204 0.01232 -0.03571 D84 -3.12656 -0.00116 0.00000 -0.00938 -0.01064 -3.13720 D85 0.04343 0.00040 0.00000 0.00498 0.00467 0.04810 D86 -3.13815 0.00100 0.00000 0.00703 0.00684 -3.13131 Item Value Threshold Converged? Maximum Force 0.014866 0.000450 NO RMS Force 0.002442 0.000300 NO Maximum Displacement 0.182869 0.001800 NO RMS Displacement 0.038755 0.001200 NO Predicted change in Energy=-4.119774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825499 0.747897 -0.133951 2 6 0 -1.515027 0.472721 0.169098 3 6 0 -2.320971 3.059169 0.104027 4 6 0 -3.241096 2.077253 -0.175817 5 1 0 -3.458411 -0.019661 -0.534187 6 1 0 -4.181411 2.323004 -0.629913 7 6 0 -0.682925 1.482448 -1.682547 8 1 0 -1.059433 0.711441 -2.308448 9 6 0 -1.133528 2.781002 -1.632678 10 1 0 -1.910599 3.194538 -2.228481 11 1 0 -2.555193 4.090342 -0.082605 12 1 0 -1.121918 -0.512543 0.006041 13 6 0 -1.315901 2.789651 1.211953 14 1 0 -0.518058 3.516186 1.218412 15 1 0 -1.866052 2.934432 2.134546 16 6 0 -0.774047 1.328733 1.180207 17 1 0 0.290623 1.291640 1.021054 18 1 0 -0.944350 0.875808 2.150598 19 6 0 0.736352 1.475831 -1.271056 20 6 0 0.005856 3.638232 -1.212957 21 8 0 1.075116 2.800568 -0.977272 22 8 0 1.491315 0.562683 -1.144334 23 8 0 0.079927 4.827099 -1.035978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372916 0.000000 3 C 2.377637 2.709888 0.000000 4 C 1.393435 2.381765 1.374446 0.000000 5 H 1.072340 2.124569 3.343693 2.138389 0.000000 6 H 2.136688 3.342390 2.131160 1.072748 2.453563 7 C 2.743782 2.267274 2.891555 3.027915 3.358331 8 H 2.801563 2.530373 3.594905 3.342636 3.072069 9 C 3.040142 2.952981 2.122155 2.656982 3.802036 10 H 3.348156 3.648719 2.372197 2.689233 3.949358 11 H 3.353750 3.772596 1.073783 2.128774 4.232240 12 H 2.123793 1.073251 3.768880 3.351274 2.448261 13 C 2.873865 2.548600 1.519969 2.477860 3.941014 14 H 3.849232 3.370116 2.168228 3.380730 4.921330 15 H 3.293562 3.169578 2.084591 2.821928 4.287704 16 C 2.504563 1.517942 2.558427 2.912974 3.458775 17 H 3.367478 2.157969 3.284132 3.810870 4.265389 18 H 2.962135 2.101070 3.294026 3.482919 3.785557 19 C 3.809157 2.854642 3.707430 4.169095 4.513924 20 C 4.187465 3.774072 2.735669 3.749002 5.083509 21 O 4.487699 3.666316 3.573442 4.449180 5.357507 22 O 4.437348 3.281964 4.724867 5.062377 5.021075 23 O 5.088717 4.791314 3.192099 4.396671 6.021853 6 7 8 9 10 6 H 0.000000 7 C 3.748864 0.000000 8 H 3.893759 1.062056 0.000000 9 C 3.241125 1.375417 2.178356 0.000000 10 H 2.910597 2.176346 2.626147 1.062936 0.000000 11 H 2.463253 3.586965 4.313775 2.477546 2.413037 12 H 4.219628 2.650290 2.618951 3.678719 4.399723 13 C 3.438223 3.238451 4.096090 2.850484 3.514851 14 H 4.273188 3.546665 4.538548 3.007992 3.731447 15 H 3.657453 4.251852 5.033142 3.840848 4.371000 16 C 3.984374 2.868325 3.554322 3.186006 4.048719 17 H 4.877345 2.879871 3.639350 3.359866 4.361866 18 H 4.506016 3.889647 4.463558 4.240133 5.048413 19 C 5.031218 1.477739 2.210275 2.308829 3.298024 20 C 4.427524 2.311349 3.301673 1.486340 2.213810 21 O 5.289593 2.307717 3.269981 2.303920 3.261170 22 O 5.961810 2.421355 2.807775 3.471198 4.435657 23 O 4.959272 3.490942 4.456002 2.452557 2.837166 11 12 13 14 15 11 H 0.000000 12 H 4.821690 0.000000 13 C 2.214390 3.520843 0.000000 14 H 2.484395 4.250311 1.079096 0.000000 15 H 2.593608 4.118969 1.083884 1.730557 0.000000 16 C 3.520463 2.211329 1.558491 2.202712 2.163679 17 H 4.141192 2.506113 2.204858 2.375188 2.930849 18 H 4.232640 2.560893 2.163770 2.832365 2.255599 19 C 4.368336 3.006290 3.478965 3.454569 4.527488 20 C 2.835679 4.470656 2.889173 2.490168 3.899378 21 O 3.955135 4.095188 3.241880 2.805591 4.283899 22 O 5.472283 3.050977 4.288582 4.282912 5.258152 23 O 2.897514 5.571536 3.339569 2.675510 4.173876 16 17 18 19 20 16 C 0.000000 17 H 1.077139 0.000000 18 H 1.084345 1.724513 0.000000 19 C 2.882990 2.342300 3.859081 0.000000 20 C 3.416031 3.252443 4.455040 2.283194 0.000000 21 O 3.200064 2.624042 4.191242 1.398570 1.378602 22 O 3.334994 2.581074 4.109390 1.191582 3.416182 23 O 4.228393 4.095759 5.178427 3.423032 1.204248 21 22 23 21 O 0.000000 22 O 2.282381 0.000000 23 O 2.258467 4.493217 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 -2.329158 -0.676581 -0.601775 2 6 0 -1.392893 -1.352951 0.140404 3 6 0 -1.283967 1.353580 0.060933 4 6 0 -2.271060 0.714776 -0.650881 5 1 0 -2.954628 -1.207107 -1.292601 6 1 0 -2.835487 1.241388 -1.395790 7 6 0 0.361530 -0.699445 -1.138447 8 1 0 0.046193 -1.319944 -1.940636 9 6 0 0.343935 0.675731 -1.119744 10 1 0 0.027682 1.306013 -1.915082 11 1 0 -1.101906 2.401601 -0.085746 12 1 0 -1.285974 -2.415175 0.030329 13 6 0 -0.926736 0.795890 1.429024 14 1 0 -0.016090 1.227147 1.815275 15 1 0 -1.722369 1.127209 2.086292 16 6 0 -0.886161 -0.762005 1.443537 17 1 0 0.089848 -1.142583 1.694127 18 1 0 -1.551626 -1.117807 2.222232 19 6 0 1.431169 -1.154548 -0.226051 20 6 0 1.428902 1.128591 -0.210366 21 8 0 2.011628 -0.003936 0.317232 22 8 0 1.760705 -2.259473 0.074640 23 8 0 1.784041 2.233538 0.110853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2108878 0.9169267 0.6928883 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 827.7895113388 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= 2.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.001737 0.002076 0.011740 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) = -605.602347608 A.U. after 15 cycles NFock= 15 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 -0.009812458 0.007906365 0.000168262 2 6 0.012474279 0.004130147 -0.008385478 3 6 0.011057853 0.006028187 -0.004892270 4 6 -0.005544066 -0.014208102 0.000019958 5 1 0.000106916 0.000035633 -0.001349925 6 1 -0.000177446 0.000219795 -0.000221681 7 6 -0.000170706 -0.010931002 0.008593340 8 1 0.000365506 -0.001365432 -0.000731040 9 6 -0.009278812 0.011957375 0.006134367 10 1 0.002925196 0.001189061 -0.004678030 11 1 -0.001762250 0.000265488 0.002994429 12 1 -0.000129567 -0.000660571 0.001168232 13 6 -0.000922457 -0.000058166 0.002869609 14 1 0.000490917 0.000024427 -0.001946443 15 1 0.000804636 -0.000447333 0.001284168 16 6 -0.001983504 -0.000183704 0.002153411 17 1 0.000391347 -0.000043014 0.000422806 18 1 -0.000782724 0.000234542 0.000580778 19 6 -0.005737045 -0.005333694 -0.004844378 20 6 -0.000940265 0.025826166 0.001072312 21 8 0.007079495 -0.008149456 0.004674485 22 8 0.005175384 0.004508399 -0.000068397 23 8 -0.003630230 -0.020945110 -0.005018516 ------------------------------------------------------------------- Cartesian Forces: Max 0.025826166 RMS 0.006335219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021638416 RMS 0.002673310 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13010 -0.00392 0.00453 0.00822 0.00853 Eigenvalues --- 0.01475 0.01736 0.01802 0.02102 0.02358 Eigenvalues --- 0.02549 0.02791 0.02967 0.03119 0.03524 Eigenvalues --- 0.03721 0.04244 0.04374 0.04505 0.04672 Eigenvalues --- 0.05125 0.05320 0.05630 0.06135 0.06706 Eigenvalues --- 0.07346 0.08354 0.08735 0.09250 0.09774 Eigenvalues --- 0.09916 0.10669 0.11358 0.11554 0.11767 Eigenvalues --- 0.13122 0.15672 0.17028 0.18383 0.20897 Eigenvalues --- 0.22407 0.24007 0.26410 0.27836 0.28637 Eigenvalues --- 0.29031 0.29454 0.29754 0.30030 0.30080 Eigenvalues --- 0.30136 0.30218 0.30332 0.30425 0.30895 Eigenvalues --- 0.31642 0.33302 0.35547 0.36641 0.42199 Eigenvalues --- 0.49476 0.64629 0.71361 Eigenvectors required to have negative eigenvalues: R4 R8 R23 R2 D60 1 0.64922 0.42264 -0.21386 0.20725 0.14077 R25 D58 R1 D73 R7 1 0.13146 -0.13011 -0.12836 -0.11068 -0.10671 RFO step: Lambda0=1.631386194D-03 Lambda=-4.95224218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05505508 RMS(Int)= 0.00261204 Iteration 2 RMS(Cart)= 0.00269422 RMS(Int)= 0.00078778 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00078775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59443 0.00831 0.00000 0.01990 0.02027 2.61470 R2 2.63321 -0.00697 0.00000 -0.02709 -0.02652 2.60669 R3 2.02643 0.00042 0.00000 0.00214 0.00214 2.02857 R4 4.28453 -0.00675 0.00000 0.15890 0.15885 4.44338 R5 2.02815 0.00038 0.00000 0.00163 0.00163 2.02978 R6 2.86850 0.00114 0.00000 -0.01044 -0.01103 2.85747 R7 2.59733 0.01000 0.00000 0.02574 0.02592 2.62324 R8 4.01029 -0.00150 0.00000 -0.06932 -0.06938 3.94092 R9 2.02916 0.00012 0.00000 0.00195 0.00195 2.03110 R10 2.87233 0.00156 0.00000 0.00680 0.00708 2.87940 R11 2.02720 0.00030 0.00000 0.00151 0.00151 2.02871 R12 2.00700 0.00129 0.00000 0.00813 0.00813 2.01513 R13 2.59916 0.01083 0.00000 0.01196 0.01205 2.61121 R14 2.79252 0.00071 0.00000 -0.01542 -0.01550 2.77702 R15 2.00866 0.00095 0.00000 0.00737 0.00737 2.01603 R16 2.80877 -0.00115 0.00000 0.00313 0.00337 2.81215 R17 2.03920 0.00037 0.00000 0.00529 0.00529 2.04448 R18 2.04824 0.00062 0.00000 0.00288 0.00288 2.05113 R19 2.94512 -0.00034 0.00000 -0.00600 -0.00640 2.93872 R20 2.03550 0.00033 0.00000 -0.00162 -0.00162 2.03388 R21 2.04911 0.00054 0.00000 0.00297 0.00297 2.05208 R22 2.64291 -0.00038 0.00000 0.04311 0.04286 2.68577 R23 2.25176 -0.00018 0.00000 -0.03837 -0.03837 2.21339 R24 2.60518 0.00838 0.00000 0.04881 0.04866 2.65384 R25 2.27570 -0.02164 0.00000 -0.00595 -0.00595 2.26975 A1 2.07434 0.00059 0.00000 0.01161 0.01144 2.08579 A2 2.09704 -0.00023 0.00000 -0.01228 -0.01223 2.08481 A3 2.08934 -0.00032 0.00000 0.00228 0.00246 2.09180 A4 1.65167 0.00017 0.00000 -0.04102 -0.04022 1.61145 A5 2.09449 0.00020 0.00000 -0.00338 -0.00412 2.09037 A6 2.09433 -0.00076 0.00000 0.02434 0.02200 2.11633 A7 1.72170 -0.00074 0.00000 -0.00083 -0.00060 1.72111 A8 1.68474 0.00184 0.00000 -0.03169 -0.03180 1.65294 A9 2.02651 0.00006 0.00000 0.00804 0.00787 2.03437 A10 1.68537 -0.00045 0.00000 0.01927 0.01982 1.70519 A11 2.09977 0.00025 0.00000 -0.00491 -0.00653 2.09324 A12 2.05376 -0.00066 0.00000 -0.02838 -0.03031 2.02345 A13 1.67668 0.00084 0.00000 0.03360 0.03405 1.71073 A14 1.77550 0.00115 0.00000 0.04657 0.04677 1.82228 A15 2.02774 -0.00030 0.00000 -0.01338 -0.01553 2.01221 A16 2.06664 -0.00043 0.00000 -0.00770 -0.00805 2.05859 A17 2.08599 0.00045 0.00000 0.00602 0.00628 2.09227 A18 2.10520 -0.00003 0.00000 -0.00017 -0.00003 2.10517 A19 1.59869 -0.00002 0.00000 -0.01845 -0.01848 1.58020 A20 1.84483 0.00010 0.00000 -0.02062 -0.02113 1.82370 A21 1.69419 0.00125 0.00000 -0.00879 -0.00769 1.68649 A22 2.20262 0.00045 0.00000 -0.00238 -0.00325 2.19937 A23 2.09594 -0.00074 0.00000 0.00712 0.00674 2.10268 A24 1.88471 -0.00032 0.00000 0.01839 0.01810 1.90281 A25 1.91425 -0.00165 0.00000 0.01031 0.00955 1.92380 A26 1.56945 0.00203 0.00000 0.06359 0.06478 1.63424 A27 1.69334 0.00136 0.00000 0.01323 0.01375 1.70709 A28 2.19752 0.00028 0.00000 -0.01285 -0.01546 2.18206 A29 1.87927 -0.00076 0.00000 -0.00438 -0.00479 1.87449 A30 2.08784 -0.00045 0.00000 -0.03112 -0.03317 2.05467 A31 1.95398 -0.00055 0.00000 0.00011 0.00102 1.95501 A32 1.83499 0.00079 0.00000 -0.00912 -0.00851 1.82648 A33 1.96197 0.00007 0.00000 0.00551 0.00308 1.96504 A34 1.85485 0.00036 0.00000 0.01522 0.01486 1.86971 A35 1.95432 0.00022 0.00000 -0.00827 -0.00788 1.94644 A36 1.89550 -0.00085 0.00000 -0.00295 -0.00190 1.89359 A37 1.95247 0.00052 0.00000 -0.01131 -0.01412 1.93835 A38 1.94406 -0.00054 0.00000 -0.01418 -0.01347 1.93059 A39 1.85864 0.00052 0.00000 0.02496 0.02584 1.88448 A40 1.95945 -0.00006 0.00000 -0.00363 -0.00357 1.95589 A41 1.89516 -0.00060 0.00000 0.00393 0.00522 1.90039 A42 1.84739 0.00017 0.00000 0.00338 0.00305 1.85044 A43 1.86178 0.00072 0.00000 -0.00008 -0.00068 1.86110 A44 2.26733 0.00701 0.00000 0.10576 0.10587 2.37320 A45 2.15324 -0.00772 0.00000 -0.10448 -0.10444 2.04880 A46 1.86753 -0.00051 0.00000 0.00375 0.00328 1.87081 A47 2.28899 -0.00286 0.00000 -0.03269 -0.03295 2.25604 A48 2.12589 0.00338 0.00000 0.03069 0.03043 2.15632 A49 1.93025 0.00083 0.00000 -0.02041 -0.02092 1.90933 D1 -1.12182 -0.00168 0.00000 0.00566 0.00582 -1.11600 D2 -2.91543 -0.00095 0.00000 0.03240 0.03144 -2.88399 D3 0.62844 0.00043 0.00000 -0.05152 -0.05259 0.57584 D4 1.79306 -0.00156 0.00000 0.01399 0.01460 1.80766 D5 -0.00055 -0.00083 0.00000 0.04073 0.04022 0.03967 D6 -2.73986 0.00055 0.00000 -0.04319 -0.04381 -2.78368 D7 -0.01265 0.00033 0.00000 0.01041 0.01049 -0.00216 D8 2.89051 0.00029 0.00000 0.00182 0.00227 2.89278 D9 -2.92856 0.00020 0.00000 0.00405 0.00362 -2.92494 D10 -0.02540 0.00016 0.00000 -0.00453 -0.00460 -0.03000 D11 -1.23829 -0.00034 0.00000 0.04879 0.04877 -1.18953 D12 1.00327 0.00016 0.00000 0.03389 0.03377 1.03704 D13 2.94027 0.00028 0.00000 0.04547 0.04545 2.98572 D14 0.87914 -0.00024 0.00000 0.03584 0.03586 0.91500 D15 3.12070 0.00026 0.00000 0.02093 0.02086 3.14156 D16 -1.22549 0.00038 0.00000 0.03251 0.03255 -1.19294 D17 2.93410 0.00010 0.00000 0.03661 0.03675 2.97084 D18 -1.10753 0.00060 0.00000 0.02171 0.02175 -1.08578 D19 0.82947 0.00072 0.00000 0.03329 0.03343 0.86290 D20 -0.50997 -0.00088 0.00000 0.12500 0.12464 -0.38533 D21 -2.71890 -0.00078 0.00000 0.14992 0.15028 -2.56862 D22 1.55805 -0.00100 0.00000 0.13891 0.13896 1.69701 D23 1.22147 0.00027 0.00000 0.06285 0.06183 1.28329 D24 -0.98747 0.00037 0.00000 0.08777 0.08747 -0.89999 D25 -2.99370 0.00015 0.00000 0.07675 0.07615 -2.91755 D26 3.01880 0.00041 0.00000 0.04698 0.04599 3.06478 D27 0.80986 0.00051 0.00000 0.07190 0.07163 0.88150 D28 -1.19637 0.00029 0.00000 0.06088 0.06031 -1.13606 D29 1.19372 0.00030 0.00000 0.03040 0.03048 1.22420 D30 -1.70673 0.00028 0.00000 0.03823 0.03788 -1.66884 D31 2.95618 0.00107 0.00000 0.08086 0.08145 3.03764 D32 0.05574 0.00104 0.00000 0.08869 0.08886 0.14460 D33 -0.67276 -0.00059 0.00000 -0.02707 -0.02605 -0.69881 D34 2.70998 -0.00062 0.00000 -0.01925 -0.01865 2.69133 D35 -1.00554 -0.00030 0.00000 0.02595 0.02618 -0.97936 D36 1.23705 0.00047 0.00000 0.04373 0.04402 1.28107 D37 -2.95419 0.00040 0.00000 0.02220 0.02264 -2.93155 D38 -3.12678 -0.00064 0.00000 0.02049 0.02090 -3.10588 D39 -0.88420 0.00013 0.00000 0.03826 0.03875 -0.84545 D40 1.20776 0.00006 0.00000 0.01673 0.01737 1.22512 D41 1.09039 -0.00084 0.00000 0.01380 0.01360 1.10399 D42 -2.95021 -0.00007 0.00000 0.03157 0.03144 -2.91877 D43 -0.85826 -0.00014 0.00000 0.01004 0.01006 -0.84820 D44 2.93278 0.00002 0.00000 0.09858 0.09781 3.03059 D45 -1.34388 0.00062 0.00000 0.11143 0.11100 -1.23287 D46 0.71515 0.00012 0.00000 0.10520 0.10514 0.82028 D47 1.11889 0.00010 0.00000 0.05804 0.05838 1.17727 D48 3.12541 0.00070 0.00000 0.07089 0.07158 -3.08619 D49 -1.09875 0.00020 0.00000 0.06466 0.06571 -1.03304 D50 -0.67614 -0.00141 0.00000 -0.00231 -0.00188 -0.67802 D51 1.33038 -0.00081 0.00000 0.01054 0.01131 1.34170 D52 -2.89378 -0.00131 0.00000 0.00431 0.00545 -2.88833 D53 -0.00461 0.00021 0.00000 -0.03901 -0.03856 -0.04318 D54 -1.83553 -0.00131 0.00000 -0.12676 -0.12611 -1.96164 D55 1.81908 0.00072 0.00000 -0.02153 -0.02096 1.79812 D56 1.81024 0.00048 0.00000 -0.08159 -0.08138 1.72886 D57 -0.02068 -0.00104 0.00000 -0.16935 -0.16893 -0.18961 D58 -2.64926 0.00099 0.00000 -0.06411 -0.06378 -2.71303 D59 -1.80305 -0.00110 0.00000 -0.02771 -0.02785 -1.83089 D60 2.64922 -0.00262 0.00000 -0.11546 -0.11539 2.53383 D61 0.02065 -0.00059 0.00000 -0.01023 -0.01024 0.01040 D62 -1.89614 0.00070 0.00000 0.06664 0.06739 -1.82875 D63 1.20179 0.00071 0.00000 0.09444 0.09580 1.29759 D64 2.71172 0.00011 0.00000 0.09215 0.09246 2.80418 D65 -0.47353 0.00012 0.00000 0.11994 0.12087 -0.35267 D66 0.00774 0.00121 0.00000 0.04547 0.04584 0.05358 D67 3.10567 0.00121 0.00000 0.07327 0.07425 -3.10326 D68 1.93489 -0.00156 0.00000 -0.01354 -0.01471 1.92018 D69 -1.16402 -0.00185 0.00000 -0.06266 -0.06264 -1.22666 D70 -0.04234 -0.00011 0.00000 -0.02882 -0.02927 -0.07161 D71 -3.14125 -0.00040 0.00000 -0.07794 -0.07720 3.06474 D72 -2.70897 0.00151 0.00000 0.06293 0.06164 -2.64733 D73 0.47531 0.00122 0.00000 0.01382 0.01371 0.48902 D74 -0.13327 0.00053 0.00000 -0.14277 -0.14261 -0.27588 D75 2.06728 0.00017 0.00000 -0.17371 -0.17416 1.89312 D76 -2.17945 -0.00004 0.00000 -0.16922 -0.16922 -2.34867 D77 -2.35072 0.00104 0.00000 -0.14062 -0.14004 -2.49076 D78 -0.15017 0.00068 0.00000 -0.17156 -0.17159 -0.32176 D79 1.88628 0.00047 0.00000 -0.16707 -0.16665 1.71963 D80 1.88964 0.00100 0.00000 -0.15261 -0.15245 1.73719 D81 -2.19300 0.00064 0.00000 -0.18355 -0.18400 -2.37699 D82 -0.15654 0.00044 0.00000 -0.17906 -0.17906 -0.33560 D83 -0.03571 -0.00130 0.00000 -0.06464 -0.06413 -0.09984 D84 -3.13720 -0.00175 0.00000 -0.09648 -0.09230 3.05369 D85 0.04810 0.00098 0.00000 0.05857 0.05829 0.10639 D86 -3.13131 0.00106 0.00000 0.10029 0.10098 -3.03033 Item Value Threshold Converged? Maximum Force 0.021638 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.237651 0.001800 NO RMS Displacement 0.054846 0.001200 NO Predicted change in Energy=-3.150551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841150 0.755634 -0.109240 2 6 0 -1.533801 0.463903 0.237448 3 6 0 -2.305325 3.058430 0.076862 4 6 0 -3.243634 2.072215 -0.195074 5 1 0 -3.469392 -0.021763 -0.500785 6 1 0 -4.170659 2.317669 -0.677655 7 6 0 -0.689514 1.487161 -1.703916 8 1 0 -1.119752 0.720400 -2.307318 9 6 0 -1.124109 2.796252 -1.621686 10 1 0 -1.840392 3.245583 -2.272207 11 1 0 -2.555731 4.092883 -0.072886 12 1 0 -1.148039 -0.525840 0.078345 13 6 0 -1.362836 2.778735 1.240988 14 1 0 -0.591103 3.531969 1.327942 15 1 0 -1.987583 2.857667 2.125054 16 6 0 -0.759035 1.346546 1.189892 17 1 0 0.285761 1.357242 0.931688 18 1 0 -0.818590 0.904488 2.179967 19 6 0 0.728722 1.428505 -1.323517 20 6 0 0.035363 3.623874 -1.191363 21 8 0 1.102316 2.745540 -0.941683 22 8 0 1.549627 0.595527 -1.259068 23 8 0 0.113627 4.815855 -1.066078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383640 0.000000 3 C 2.371626 2.711569 0.000000 4 C 1.379401 2.386895 1.388161 0.000000 5 H 1.073472 2.127763 3.343100 2.128185 0.000000 6 H 2.128531 3.350654 2.144177 1.073549 2.448673 7 C 2.776267 2.351334 2.872439 3.023644 3.384095 8 H 2.792132 2.590958 3.543484 3.286313 3.055352 9 C 3.065916 3.010661 2.085443 2.655529 3.833794 10 H 3.446707 3.759004 2.401940 2.767736 4.057971 11 H 3.349629 3.782875 1.074812 2.138046 4.236530 12 H 2.131663 1.074113 3.766471 3.349054 2.445029 13 C 2.846307 2.528787 1.523714 2.469583 3.913328 14 H 3.851784 3.389820 2.174396 3.389156 4.925221 15 H 3.184209 3.082057 2.082392 2.752743 4.169161 16 C 2.524306 1.512107 2.561326 2.935635 3.475153 17 H 3.350080 2.142622 3.215353 3.773249 4.249095 18 H 3.058329 2.116369 3.357514 3.589602 3.882154 19 C 3.830302 2.913088 3.717952 4.179397 4.517115 20 C 4.203822 3.806467 2.721570 3.761922 5.104006 21 O 4.494843 3.680398 3.570343 4.460725 5.362170 22 O 4.541658 3.429929 4.765633 5.127186 5.113374 23 O 5.111912 4.832462 3.200966 4.422376 6.046497 6 7 8 9 10 6 H 0.000000 7 C 3.723080 0.000000 8 H 3.809869 1.066358 0.000000 9 C 3.225167 1.381795 2.186155 0.000000 10 H 2.972165 2.177045 2.626234 1.066835 0.000000 11 H 2.474899 3.596222 4.292827 2.475797 2.463055 12 H 4.218212 2.727429 2.691711 3.731886 4.497564 13 C 3.431857 3.285420 4.109295 2.872663 3.576107 14 H 4.279038 3.658290 4.625960 3.086370 3.821494 15 H 3.593410 4.268991 4.996695 3.845441 4.416792 16 C 4.008739 2.898055 3.571085 3.184320 4.094118 17 H 4.834468 2.813263 3.587784 3.252415 4.283842 18 H 4.625954 3.929467 4.501146 4.257309 5.132900 19 C 5.021124 1.469536 2.210460 2.322202 3.286660 20 C 4.434037 2.313807 3.318103 1.488123 2.197677 21 O 5.296891 2.318441 3.302080 2.328507 3.268006 22 O 6.002123 2.450847 2.870541 3.481889 4.420574 23 O 4.974627 3.483114 4.453611 2.432999 2.781850 11 12 13 14 15 11 H 0.000000 12 H 4.830846 0.000000 13 C 2.208223 3.509714 0.000000 14 H 2.477238 4.282229 1.081894 0.000000 15 H 2.584472 4.042520 1.085409 1.743625 0.000000 16 C 3.516403 2.211943 1.555105 2.196208 2.160404 17 H 4.070256 2.515944 2.198677 2.378097 2.973801 18 H 4.273040 2.563432 2.165800 2.771526 2.276943 19 C 4.410286 3.050724 3.574133 3.632732 4.616651 20 C 2.860896 4.498080 2.930111 2.597654 3.959546 21 O 3.993927 4.099571 3.292739 2.938935 4.354874 22 O 5.522001 3.213026 4.415780 4.460722 5.392719 23 O 2.938467 5.606712 3.413555 2.806482 4.293357 16 17 18 19 20 16 C 0.000000 17 H 1.076282 0.000000 18 H 1.085915 1.727071 0.000000 19 C 2.921877 2.299401 3.865640 0.000000 20 C 3.389346 3.115713 4.414766 2.306049 0.000000 21 O 3.156806 2.470558 4.101713 1.421250 1.404350 22 O 3.448384 2.641397 4.186988 1.171277 3.386513 23 O 4.229308 3.997838 5.167653 3.452356 1.201100 21 22 23 21 O 0.000000 22 O 2.218869 0.000000 23 O 2.297648 4.462120 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 -2.325292 -0.742928 -0.605882 2 6 0 -1.401334 -1.394235 0.191967 3 6 0 -1.313446 1.310136 0.015169 4 6 0 -2.288529 0.632497 -0.703864 5 1 0 -2.924835 -1.311581 -1.291100 6 1 0 -2.837500 1.128074 -1.482030 7 6 0 0.397376 -0.684023 -1.145572 8 1 0 0.059507 -1.302410 -1.945923 9 6 0 0.336034 0.695760 -1.103236 10 1 0 0.094026 1.323555 -1.931150 11 1 0 -1.193708 2.370742 -0.111320 12 1 0 -1.265740 -2.455214 0.093701 13 6 0 -1.036021 0.786551 1.418949 14 1 0 -0.194269 1.286599 1.879274 15 1 0 -1.918699 1.054107 1.991143 16 6 0 -0.872468 -0.759426 1.458374 17 1 0 0.148114 -1.053709 1.632134 18 1 0 -1.444059 -1.152125 2.294008 19 6 0 1.467245 -1.143653 -0.249102 20 6 0 1.397697 1.159971 -0.169485 21 8 0 1.993164 0.014941 0.384161 22 8 0 1.934817 -2.176873 0.043684 23 8 0 1.735719 2.280440 0.100574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2121923 0.8951188 0.6843230 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 824.3979438546 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= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.002437 0.005116 -0.016111 Ang= 1.96 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) = -605.598950014 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 0.000895610 -0.006306644 0.002990418 2 6 0.003731291 0.005638723 -0.015609862 3 6 0.003483531 0.002596698 -0.004504800 4 6 -0.000993346 0.001595909 -0.002073797 5 1 0.000523253 0.000359359 -0.000762276 6 1 0.000080864 0.000096830 0.000822890 7 6 -0.002499541 -0.019475309 0.008283863 8 1 0.002315934 0.001759478 -0.000084507 9 6 -0.006310359 0.006237223 0.008981003 10 1 0.000680624 -0.000637970 -0.000415752 11 1 -0.000945090 -0.000625327 0.000049828 12 1 -0.001166428 -0.000361395 0.001965985 13 6 0.001426711 0.000860984 0.001690813 14 1 -0.000596025 -0.000844267 -0.001857073 15 1 0.002268183 0.000338126 0.000797131 16 6 -0.000982703 0.000943361 0.001312672 17 1 0.000751961 0.000807906 0.002845140 18 1 -0.001635423 0.000091240 -0.000643631 19 6 -0.010275640 0.040790066 0.000776617 20 6 0.012998590 0.011343921 -0.000601133 21 8 -0.023255290 0.013792598 -0.002612314 22 8 0.018311706 -0.040800158 -0.002463547 23 8 0.001191587 -0.018201351 0.001112333 ------------------------------------------------------------------- Cartesian Forces: Max 0.040800158 RMS 0.009475522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041714311 RMS 0.004566647 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12564 -0.00491 0.00508 0.00734 0.00854 Eigenvalues --- 0.01479 0.01740 0.01804 0.02109 0.02361 Eigenvalues --- 0.02561 0.02790 0.02959 0.03119 0.03513 Eigenvalues --- 0.03715 0.04266 0.04392 0.04500 0.04695 Eigenvalues --- 0.05123 0.05333 0.05630 0.06125 0.06700 Eigenvalues --- 0.07340 0.08353 0.09088 0.09277 0.09770 Eigenvalues --- 0.09971 0.10689 0.11484 0.11600 0.12457 Eigenvalues --- 0.13162 0.15830 0.16961 0.18479 0.20702 Eigenvalues --- 0.22436 0.24121 0.26646 0.27981 0.28837 Eigenvalues --- 0.29035 0.29430 0.29748 0.30046 0.30079 Eigenvalues --- 0.30136 0.30218 0.30382 0.30451 0.30898 Eigenvalues --- 0.31650 0.33504 0.35585 0.36493 0.42112 Eigenvalues --- 0.50411 0.65032 0.71687 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.61664 0.44915 0.21294 -0.20340 0.16875 R1 R25 D58 D73 R7 1 -0.13104 0.12566 -0.11688 -0.11285 -0.11030 RFO step: Lambda0=3.182341717D-03 Lambda=-1.03116144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.06359999 RMS(Int)= 0.00297039 Iteration 2 RMS(Cart)= 0.00303738 RMS(Int)= 0.00058600 Iteration 3 RMS(Cart)= 0.00001746 RMS(Int)= 0.00058574 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00058574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61470 -0.00167 0.00000 -0.02206 -0.02165 2.59306 R2 2.60669 0.00382 0.00000 0.03255 0.03326 2.63995 R3 2.02857 -0.00029 0.00000 -0.00016 -0.00016 2.02841 R4 4.44338 -0.00907 0.00000 0.17796 0.17798 4.62136 R5 2.02978 -0.00038 0.00000 -0.00021 -0.00021 2.02957 R6 2.85747 0.00324 0.00000 0.00095 0.00039 2.85786 R7 2.62324 0.00186 0.00000 0.00465 0.00493 2.62817 R8 3.94092 -0.00682 0.00000 0.01650 0.01655 3.95746 R9 2.03110 -0.00039 0.00000 0.00002 0.00002 2.03112 R10 2.87940 0.00102 0.00000 0.00409 0.00394 2.88334 R11 2.02871 -0.00042 0.00000 -0.00022 -0.00022 2.02850 R12 2.01513 -0.00215 0.00000 -0.01393 -0.01393 2.00120 R13 2.61121 0.00706 0.00000 -0.00693 -0.00686 2.60436 R14 2.77702 -0.00291 0.00000 -0.00716 -0.00689 2.77013 R15 2.01603 -0.00047 0.00000 0.00092 0.00092 2.01695 R16 2.81215 0.00104 0.00000 0.03132 0.03097 2.84312 R17 2.04448 -0.00116 0.00000 0.00065 0.00065 2.04513 R18 2.05113 -0.00063 0.00000 -0.00094 -0.00094 2.05018 R19 2.93872 -0.00089 0.00000 -0.00686 -0.00769 2.93103 R20 2.03388 0.00006 0.00000 -0.00107 -0.00107 2.03280 R21 2.05208 -0.00053 0.00000 0.00046 0.00046 2.05254 R22 2.68577 0.00261 0.00000 -0.06536 -0.06516 2.62062 R23 2.21339 0.04171 0.00000 0.04703 0.04703 2.26042 R24 2.65384 -0.01525 0.00000 -0.08574 -0.08575 2.56809 R25 2.26975 -0.01787 0.00000 -0.01535 -0.01535 2.25440 A1 2.08579 -0.00074 0.00000 0.00073 0.00015 2.08594 A2 2.08481 0.00022 0.00000 0.00329 0.00353 2.08834 A3 2.09180 0.00047 0.00000 -0.00699 -0.00681 2.08499 A4 1.61145 0.00060 0.00000 -0.04516 -0.04516 1.56628 A5 2.09037 -0.00027 0.00000 0.00274 0.00301 2.09338 A6 2.11633 -0.00039 0.00000 0.01734 0.01615 2.13248 A7 1.72111 0.00015 0.00000 0.01952 0.01970 1.74080 A8 1.65294 0.00069 0.00000 -0.01870 -0.01829 1.63466 A9 2.03437 0.00021 0.00000 -0.00579 -0.00612 2.02826 A10 1.70519 -0.00120 0.00000 -0.00755 -0.00829 1.69690 A11 2.09324 0.00001 0.00000 -0.01035 -0.01001 2.08323 A12 2.02345 0.00023 0.00000 -0.00286 -0.00296 2.02049 A13 1.71073 0.00070 0.00000 0.03911 0.03943 1.75016 A14 1.82228 0.00024 0.00000 -0.00252 -0.00208 1.82019 A15 2.01221 -0.00009 0.00000 -0.00381 -0.00450 2.00771 A16 2.05859 0.00009 0.00000 0.00721 0.00651 2.06510 A17 2.09227 0.00006 0.00000 -0.00541 -0.00513 2.08714 A18 2.10517 -0.00009 0.00000 -0.00497 -0.00469 2.10048 A19 1.58020 0.00028 0.00000 -0.01204 -0.01143 1.56877 A20 1.82370 -0.00054 0.00000 -0.03444 -0.03587 1.78784 A21 1.68649 0.00129 0.00000 -0.02654 -0.02639 1.66011 A22 2.19937 0.00107 0.00000 0.01208 0.01084 2.21021 A23 2.10268 -0.00010 0.00000 0.02555 0.02464 2.12731 A24 1.90281 -0.00137 0.00000 -0.00662 -0.00731 1.89550 A25 1.92380 0.00067 0.00000 0.02977 0.02917 1.95297 A26 1.63424 -0.00026 0.00000 -0.00621 -0.00584 1.62840 A27 1.70709 0.00033 0.00000 0.01963 0.01966 1.72675 A28 2.18206 -0.00012 0.00000 -0.00392 -0.00443 2.17763 A29 1.87449 -0.00092 0.00000 -0.02162 -0.02153 1.85296 A30 2.05467 0.00067 0.00000 0.00076 0.00055 2.05522 A31 1.95501 0.00014 0.00000 0.00172 0.00203 1.95704 A32 1.82648 0.00066 0.00000 0.00359 0.00357 1.83005 A33 1.96504 -0.00053 0.00000 -0.00138 -0.00185 1.96319 A34 1.86971 -0.00014 0.00000 -0.00213 -0.00220 1.86751 A35 1.94644 0.00024 0.00000 -0.00190 -0.00193 1.94451 A36 1.89359 -0.00036 0.00000 0.00036 0.00067 1.89426 A37 1.93835 0.00128 0.00000 0.00993 0.00916 1.94752 A38 1.93059 0.00055 0.00000 0.00224 0.00238 1.93297 A39 1.88448 -0.00030 0.00000 0.00380 0.00412 1.88860 A40 1.95589 -0.00119 0.00000 -0.01373 -0.01350 1.94239 A41 1.90039 -0.00045 0.00000 0.00139 0.00154 1.90193 A42 1.85044 0.00006 0.00000 -0.00367 -0.00382 1.84663 A43 1.86110 -0.00375 0.00000 -0.00294 -0.00279 1.85831 A44 2.37320 -0.01618 0.00000 -0.11228 -0.11258 2.26061 A45 2.04880 0.01992 0.00000 0.11566 0.11520 2.16400 A46 1.87081 -0.00102 0.00000 -0.00573 -0.00604 1.86477 A47 2.25604 0.00409 0.00000 0.02587 0.02602 2.28206 A48 2.15632 -0.00306 0.00000 -0.02012 -0.01997 2.13635 A49 1.90933 0.00691 0.00000 0.03154 0.03131 1.94064 D1 -1.11600 -0.00067 0.00000 -0.01580 -0.01528 -1.13129 D2 -2.88399 -0.00115 0.00000 -0.01222 -0.01195 -2.89594 D3 0.57584 0.00046 0.00000 -0.06363 -0.06370 0.51214 D4 1.80766 -0.00085 0.00000 -0.03207 -0.03172 1.77594 D5 0.03967 -0.00134 0.00000 -0.02849 -0.02839 0.01128 D6 -2.78368 0.00028 0.00000 -0.07990 -0.08014 -2.86382 D7 -0.00216 -0.00044 0.00000 0.00254 0.00268 0.00052 D8 2.89278 -0.00015 0.00000 -0.01229 -0.01232 2.88046 D9 -2.92494 -0.00022 0.00000 0.01758 0.01778 -2.90716 D10 -0.03000 0.00007 0.00000 0.00274 0.00278 -0.02722 D11 -1.18953 -0.00016 0.00000 0.07243 0.07230 -1.11722 D12 1.03704 0.00095 0.00000 0.07389 0.07337 1.11041 D13 2.98572 -0.00021 0.00000 0.05045 0.05065 3.03637 D14 0.91500 -0.00029 0.00000 0.06887 0.06871 0.98371 D15 3.14156 0.00081 0.00000 0.07033 0.06978 -3.07184 D16 -1.19294 -0.00034 0.00000 0.04688 0.04706 -1.14588 D17 2.97084 0.00009 0.00000 0.06229 0.06169 3.03253 D18 -1.08578 0.00120 0.00000 0.06375 0.06276 -1.02302 D19 0.86290 0.00005 0.00000 0.04031 0.04004 0.90294 D20 -0.38533 -0.00122 0.00000 0.08896 0.08914 -0.29619 D21 -2.56862 -0.00101 0.00000 0.09786 0.09822 -2.47040 D22 1.69701 -0.00120 0.00000 0.09887 0.09912 1.79613 D23 1.28329 -0.00015 0.00000 0.02666 0.02622 1.30951 D24 -0.89999 0.00006 0.00000 0.03556 0.03529 -0.86470 D25 -2.91755 -0.00013 0.00000 0.03657 0.03620 -2.88135 D26 3.06478 0.00042 0.00000 0.03780 0.03779 3.10258 D27 0.88150 0.00063 0.00000 0.04671 0.04687 0.92836 D28 -1.13606 0.00044 0.00000 0.04772 0.04778 -1.08829 D29 1.22420 -0.00025 0.00000 0.01634 0.01627 1.24047 D30 -1.66884 -0.00057 0.00000 0.03134 0.03144 -1.63740 D31 3.03764 -0.00018 0.00000 0.05515 0.05498 3.09262 D32 0.14460 -0.00049 0.00000 0.07015 0.07015 0.21475 D33 -0.69881 0.00007 0.00000 0.02447 0.02428 -0.67453 D34 2.69133 -0.00025 0.00000 0.03947 0.03945 2.73078 D35 -0.97936 0.00010 0.00000 0.06490 0.06590 -0.91347 D36 1.28107 0.00009 0.00000 0.06866 0.06921 1.35027 D37 -2.93155 0.00077 0.00000 0.07114 0.07154 -2.86001 D38 -3.10588 0.00022 0.00000 0.06790 0.06859 -3.03729 D39 -0.84545 0.00021 0.00000 0.07166 0.07190 -0.77355 D40 1.22512 0.00089 0.00000 0.07414 0.07423 1.29935 D41 1.10399 -0.00002 0.00000 0.05828 0.05908 1.16306 D42 -2.91877 -0.00003 0.00000 0.06203 0.06239 -2.85638 D43 -0.84820 0.00065 0.00000 0.06452 0.06472 -0.78348 D44 3.03059 -0.00072 0.00000 0.00735 0.00714 3.03773 D45 -1.23287 -0.00044 0.00000 0.00774 0.00759 -1.22528 D46 0.82028 -0.00074 0.00000 0.00964 0.00960 0.82989 D47 1.17727 0.00046 0.00000 0.01893 0.01933 1.19660 D48 -3.08619 0.00075 0.00000 0.01931 0.01978 -3.06641 D49 -1.03304 0.00045 0.00000 0.02121 0.02179 -1.01124 D50 -0.67802 -0.00046 0.00000 -0.02417 -0.02415 -0.70218 D51 1.34170 -0.00018 0.00000 -0.02378 -0.02371 1.31799 D52 -2.88833 -0.00048 0.00000 -0.02188 -0.02169 -2.91002 D53 -0.04318 0.00020 0.00000 -0.06908 -0.06846 -0.11163 D54 -1.96164 0.00005 0.00000 -0.08413 -0.08323 -2.04487 D55 1.79812 0.00044 0.00000 -0.04396 -0.04388 1.75424 D56 1.72886 0.00058 0.00000 -0.10716 -0.10758 1.62127 D57 -0.18961 0.00043 0.00000 -0.12221 -0.12236 -0.31196 D58 -2.71303 0.00082 0.00000 -0.08204 -0.08300 -2.79604 D59 -1.83089 -0.00054 0.00000 -0.02321 -0.02297 -1.85386 D60 2.53383 -0.00070 0.00000 -0.03826 -0.03774 2.49608 D61 0.01040 -0.00030 0.00000 0.00191 0.00161 0.01201 D62 -1.82875 0.00098 0.00000 0.07342 0.07342 -1.75533 D63 1.29759 0.00008 0.00000 0.11414 0.11292 1.41051 D64 2.80418 -0.00011 0.00000 0.09927 0.09954 2.90372 D65 -0.35267 -0.00102 0.00000 0.13999 0.13904 -0.21363 D66 0.05358 0.00059 0.00000 0.02397 0.02311 0.07670 D67 -3.10326 -0.00032 0.00000 0.06469 0.06261 -3.04065 D68 1.92018 0.00005 0.00000 0.00586 0.00604 1.92622 D69 -1.22666 0.00148 0.00000 0.00941 0.00899 -1.21766 D70 -0.07161 -0.00055 0.00000 -0.02818 -0.02706 -0.09867 D71 3.06474 0.00088 0.00000 -0.02463 -0.02410 3.04064 D72 -2.64733 0.00008 0.00000 0.00970 0.01031 -2.63702 D73 0.48902 0.00151 0.00000 0.01325 0.01327 0.50228 D74 -0.27588 0.00079 0.00000 -0.06565 -0.06536 -0.34124 D75 1.89312 0.00159 0.00000 -0.06543 -0.06543 1.82769 D76 -2.34867 0.00067 0.00000 -0.07717 -0.07702 -2.42569 D77 -2.49076 0.00083 0.00000 -0.06532 -0.06503 -2.55580 D78 -0.32176 0.00162 0.00000 -0.06510 -0.06511 -0.38687 D79 1.71963 0.00070 0.00000 -0.07684 -0.07669 1.64294 D80 1.73719 0.00108 0.00000 -0.06182 -0.06163 1.67556 D81 -2.37699 0.00187 0.00000 -0.06160 -0.06170 -2.43869 D82 -0.33560 0.00096 0.00000 -0.07334 -0.07329 -0.40889 D83 -0.09984 -0.00154 0.00000 -0.04536 -0.04519 -0.14503 D84 3.05369 -0.00051 0.00000 -0.07513 -0.07968 2.97401 D85 0.10639 0.00140 0.00000 0.04640 0.04589 0.15228 D86 -3.03033 0.00004 0.00000 0.04293 0.04307 -2.98726 Item Value Threshold Converged? Maximum Force 0.041714 0.000450 NO RMS Force 0.004567 0.000300 NO Maximum Displacement 0.362016 0.001800 NO RMS Displacement 0.064019 0.001200 NO Predicted change in Energy=-4.912187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814123 0.723735 -0.098278 2 6 0 -1.526511 0.461639 0.297013 3 6 0 -2.334938 3.062661 0.072503 4 6 0 -3.241448 2.048458 -0.217101 5 1 0 -3.411567 -0.063326 -0.517511 6 1 0 -4.148690 2.267095 -0.747543 7 6 0 -0.696462 1.506210 -1.752486 8 1 0 -1.168580 0.751359 -2.325865 9 6 0 -1.113099 2.812115 -1.609761 10 1 0 -1.800993 3.305991 -2.259429 11 1 0 -2.631720 4.087550 -0.056986 12 1 0 -1.118921 -0.524646 0.176223 13 6 0 -1.405703 2.804023 1.254742 14 1 0 -0.659569 3.580249 1.364263 15 1 0 -2.046695 2.854616 2.128583 16 6 0 -0.755327 1.396950 1.201206 17 1 0 0.275710 1.454430 0.899847 18 1 0 -0.748037 0.973015 2.201191 19 6 0 0.718312 1.423106 -1.377864 20 6 0 0.089181 3.586745 -1.142821 21 8 0 1.078990 2.682144 -0.921939 22 8 0 1.471922 0.497048 -1.450638 23 8 0 0.243037 4.757307 -0.971639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372186 0.000000 3 C 2.393608 2.732997 0.000000 4 C 1.397003 2.392346 1.390769 0.000000 5 H 1.073387 2.119546 3.358428 2.139817 0.000000 6 H 2.141162 3.350611 2.143618 1.073433 2.455021 7 C 2.798778 2.445518 2.904776 3.021323 3.370519 8 H 2.769606 2.662995 3.529118 3.228953 2.994135 9 C 3.088591 3.054739 2.094200 2.655663 3.839807 10 H 3.516398 3.834198 2.404623 2.797750 4.120742 11 H 3.369010 3.807103 1.074823 2.134315 4.248531 12 H 2.123090 1.074001 3.789224 3.358674 2.439325 13 C 2.853403 2.533496 1.525799 2.471267 3.922507 14 H 3.865333 3.408274 2.177935 3.393109 4.938643 15 H 3.176241 3.058035 2.086583 2.753099 4.168821 16 C 2.525968 1.512314 2.558072 2.935448 3.484538 17 H 3.328247 2.144071 3.175907 3.737759 4.231843 18 H 3.101356 2.119769 3.378785 3.636181 3.944583 19 C 3.821590 2.961226 3.756865 4.173504 4.472760 20 C 4.209165 3.801298 2.761888 3.783698 5.096004 21 O 4.435100 3.633885 3.576116 4.423182 5.278851 22 O 4.500049 3.470754 4.836787 5.113154 5.003319 23 O 5.136019 4.815967 3.256994 4.477591 6.066371 6 7 8 9 10 6 H 0.000000 7 C 3.675151 0.000000 8 H 3.697243 1.058989 0.000000 9 C 3.202387 1.378166 2.182337 0.000000 10 H 2.979394 2.171679 2.632585 1.067324 0.000000 11 H 2.468223 3.644620 4.291708 2.518741 2.480261 12 H 4.222163 2.832449 2.809110 3.784672 4.590359 13 C 3.438229 3.351233 4.134054 2.879420 3.571782 14 H 4.284631 3.743944 4.677473 3.104921 3.809095 15 H 3.610494 4.324815 5.003686 3.853391 4.418003 16 C 4.008702 2.956298 3.609404 3.167369 4.088257 17 H 4.790578 2.825362 3.603540 3.173362 4.209750 18 H 4.683388 3.989802 4.551947 4.247224 5.142822 19 C 4.979691 1.465890 2.215922 2.310235 3.266390 20 C 4.456150 2.305982 3.319784 1.504513 2.213231 21 O 5.247030 2.285795 3.278797 2.301140 3.236103 22 O 5.934533 2.410687 2.793375 3.473785 4.388197 23 O 5.053577 3.473041 4.458050 2.455621 2.818293 11 12 13 14 15 11 H 0.000000 12 H 4.859557 0.000000 13 C 2.207077 3.510767 0.000000 14 H 2.483280 4.297976 1.082236 0.000000 15 H 2.576643 4.011469 1.084909 1.742081 0.000000 16 C 3.513293 2.208012 1.551036 2.191473 2.156954 17 H 4.037573 2.526928 2.185063 2.368446 2.977227 18 H 4.283451 2.545788 2.163534 2.739697 2.287402 19 C 4.479586 3.095859 3.653626 3.751144 4.689313 20 C 2.972060 4.483628 2.931832 2.616512 3.974929 21 O 4.061117 4.039835 3.305524 3.009302 4.370965 22 O 5.627952 3.225368 4.574051 4.687542 5.545234 23 O 3.090209 5.574185 3.389754 2.767057 4.298195 16 17 18 19 20 16 C 0.000000 17 H 1.075713 0.000000 18 H 1.086160 1.724330 0.000000 19 C 2.970505 2.320527 3.893892 0.000000 20 C 3.317056 2.958725 4.326076 2.265477 0.000000 21 O 3.086128 2.339112 4.001636 1.386771 1.358975 22 O 3.578092 2.805759 4.300072 1.196164 3.398964 23 O 4.124317 3.796384 5.036859 3.392315 1.192976 21 22 23 21 O 0.000000 22 O 2.282228 0.000000 23 O 2.237765 4.459754 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 -2.278108 -0.889005 -0.552207 2 6 0 -1.378270 -1.403353 0.347032 3 6 0 -1.379261 1.288255 -0.126800 4 6 0 -2.290382 0.485023 -0.804231 5 1 0 -2.810423 -1.550893 -1.208488 6 1 0 -2.810372 0.861387 -1.664592 7 6 0 0.457498 -0.730183 -1.121762 8 1 0 0.107432 -1.400618 -1.862997 9 6 0 0.340075 0.642923 -1.133332 10 1 0 0.127249 1.228322 -2.000046 11 1 0 -1.343319 2.340843 -0.341304 12 1 0 -1.202714 -2.462275 0.383668 13 6 0 -1.123754 0.917341 1.331006 14 1 0 -0.333388 1.511856 1.770449 15 1 0 -2.041124 1.176695 1.848883 16 6 0 -0.862945 -0.599879 1.520046 17 1 0 0.180618 -0.798713 1.689165 18 1 0 -1.377291 -0.937779 2.415040 19 6 0 1.519593 -1.100814 -0.181858 20 6 0 1.379219 1.160302 -0.176222 21 8 0 1.940238 0.075599 0.420008 22 8 0 1.992240 -2.175427 0.047530 23 8 0 1.717689 2.275767 0.077485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2085314 0.8886378 0.6834031 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 823.8416595001 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= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999442 0.030644 0.006317 -0.011677 Ang= 3.83 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) = -605.597504319 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 0.001215594 0.001965749 0.001316579 2 6 0.000085689 0.002555852 -0.009529222 3 6 -0.009974390 -0.007250154 0.003993089 4 6 0.007232318 0.004102602 -0.000132947 5 1 0.000207716 0.000171755 0.000305266 6 1 -0.000375961 -0.000068067 0.001231346 7 6 -0.003894399 0.000499114 0.011097801 8 1 0.001503663 -0.002193761 -0.002511715 9 6 0.001785316 0.006574032 -0.002103530 10 1 -0.000860275 -0.000036996 0.002220204 11 1 0.000983541 -0.000405006 -0.003172617 12 1 -0.000787485 -0.000115716 0.000450677 13 6 0.000891580 0.000820896 0.000727640 14 1 -0.000574132 -0.000825423 -0.002305841 15 1 0.001490830 0.000495984 0.000924581 16 6 0.000341319 0.000866859 0.000863007 17 1 0.000736533 -0.000033745 0.002471623 18 1 -0.002079085 -0.000289954 -0.000792143 19 6 -0.006932928 -0.021239967 -0.014163256 20 6 -0.014287721 0.014991410 -0.005508737 21 8 0.024409540 -0.007925804 0.007221342 22 8 0.002585898 0.009074322 0.006406163 23 8 -0.003703160 -0.001733982 0.000990689 ------------------------------------------------------------------- Cartesian Forces: Max 0.024409540 RMS 0.006146089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021444159 RMS 0.002626334 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12943 -0.00710 0.00480 0.00705 0.00967 Eigenvalues --- 0.01480 0.01741 0.01801 0.02178 0.02365 Eigenvalues --- 0.02564 0.02791 0.02993 0.03125 0.03514 Eigenvalues --- 0.03710 0.04273 0.04386 0.04485 0.04675 Eigenvalues --- 0.05202 0.05333 0.05624 0.06129 0.06700 Eigenvalues --- 0.07369 0.08359 0.09154 0.09340 0.09767 Eigenvalues --- 0.10021 0.10690 0.11475 0.11618 0.12988 Eigenvalues --- 0.14398 0.16816 0.16942 0.18930 0.20600 Eigenvalues --- 0.22543 0.24282 0.26895 0.28118 0.29021 Eigenvalues --- 0.29168 0.29460 0.29741 0.30049 0.30078 Eigenvalues --- 0.30135 0.30221 0.30445 0.30509 0.30911 Eigenvalues --- 0.31722 0.34235 0.35535 0.36418 0.42088 Eigenvalues --- 0.51122 0.65356 0.71738 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.62451 0.44404 0.21063 -0.20425 0.15851 R1 D58 R25 R7 D73 1 -0.13089 -0.12570 0.12482 -0.11421 -0.10818 RFO step: Lambda0=3.687977740D-08 Lambda=-7.22241793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09882406 RMS(Int)= 0.00390380 Iteration 2 RMS(Cart)= 0.00494398 RMS(Int)= 0.00122485 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00122480 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59306 -0.00283 0.00000 -0.00528 -0.00529 2.58776 R2 2.63995 -0.00215 0.00000 -0.02320 -0.02278 2.61717 R3 2.02841 -0.00036 0.00000 -0.00255 -0.00255 2.02586 R4 4.62136 -0.00421 0.00000 -0.06313 -0.06315 4.55821 R5 2.02957 -0.00024 0.00000 -0.00029 -0.00029 2.02928 R6 2.85786 0.00121 0.00000 0.00482 0.00462 2.86248 R7 2.62817 -0.00828 0.00000 -0.04002 -0.03960 2.58857 R8 3.95746 0.00036 0.00000 0.05166 0.05116 4.00863 R9 2.03112 -0.00028 0.00000 -0.00294 -0.00294 2.02819 R10 2.88334 0.00022 0.00000 -0.00206 -0.00165 2.88169 R11 2.02850 -0.00030 0.00000 -0.00247 -0.00247 2.02603 R12 2.00120 0.00225 0.00000 0.00927 0.00927 2.01047 R13 2.60436 0.00556 0.00000 0.00682 0.00518 2.60954 R14 2.77013 0.00302 0.00000 -0.00283 -0.00314 2.76699 R15 2.01695 -0.00081 0.00000 -0.00355 -0.00355 2.01340 R16 2.84312 -0.00191 0.00000 -0.02674 -0.02695 2.81617 R17 2.04513 -0.00122 0.00000 -0.00284 -0.00284 2.04229 R18 2.05018 -0.00011 0.00000 -0.00065 -0.00065 2.04953 R19 2.93103 -0.00040 0.00000 -0.00825 -0.00779 2.92324 R20 2.03280 0.00001 0.00000 -0.00845 -0.00845 2.02435 R21 2.05254 -0.00063 0.00000 -0.00349 -0.00349 2.04905 R22 2.62062 0.00860 0.00000 0.09240 0.09298 2.71359 R23 2.26042 -0.00579 0.00000 -0.00075 -0.00075 2.25967 R24 2.56809 0.02144 0.00000 0.15133 0.15211 2.72020 R25 2.25440 -0.00204 0.00000 -0.01390 -0.01390 2.24049 A1 2.08594 0.00066 0.00000 0.00114 0.00044 2.08638 A2 2.08834 -0.00048 0.00000 -0.00136 -0.00101 2.08734 A3 2.08499 -0.00013 0.00000 -0.00017 -0.00001 2.08498 A4 1.56628 0.00041 0.00000 -0.03642 -0.03741 1.52887 A5 2.09338 0.00034 0.00000 -0.00208 -0.00154 2.09184 A6 2.13248 -0.00115 0.00000 0.00441 0.00439 2.13687 A7 1.74080 -0.00073 0.00000 0.03200 0.03376 1.77456 A8 1.63466 0.00125 0.00000 0.02871 0.02752 1.66218 A9 2.02826 0.00054 0.00000 -0.00799 -0.00862 2.01963 A10 1.69690 0.00017 0.00000 0.00470 0.00378 1.70068 A11 2.08323 -0.00046 0.00000 -0.01566 -0.01629 2.06693 A12 2.02049 0.00051 0.00000 0.01671 0.01711 2.03761 A13 1.75016 -0.00121 0.00000 -0.01494 -0.01262 1.73754 A14 1.82019 -0.00015 0.00000 -0.03613 -0.03753 1.78266 A15 2.00771 0.00065 0.00000 0.02595 0.02536 2.03307 A16 2.06510 0.00125 0.00000 0.00434 0.00411 2.06921 A17 2.08714 -0.00082 0.00000 -0.00268 -0.00281 2.08432 A18 2.10048 -0.00031 0.00000 0.00078 0.00091 2.10138 A19 1.56877 0.00037 0.00000 -0.00794 -0.00685 1.56193 A20 1.78784 -0.00081 0.00000 -0.00749 -0.01240 1.77543 A21 1.66011 0.00069 0.00000 -0.01694 -0.01295 1.64716 A22 2.21021 -0.00042 0.00000 0.00263 0.00336 2.21357 A23 2.12731 -0.00253 0.00000 -0.02175 -0.02180 2.10551 A24 1.89550 0.00279 0.00000 0.02906 0.02790 1.92339 A25 1.95297 -0.00094 0.00000 -0.01368 -0.01928 1.93369 A26 1.62840 -0.00063 0.00000 -0.03852 -0.03581 1.59258 A27 1.72675 0.00018 0.00000 0.06003 0.06186 1.78861 A28 2.17763 0.00027 0.00000 0.00602 0.00604 2.18367 A29 1.85296 0.00160 0.00000 0.02150 0.02118 1.87414 A30 2.05522 -0.00102 0.00000 -0.02909 -0.02842 2.02680 A31 1.95704 0.00010 0.00000 -0.00407 -0.00358 1.95346 A32 1.83005 0.00001 0.00000 0.00948 0.00961 1.83966 A33 1.96319 -0.00022 0.00000 -0.01409 -0.01513 1.94807 A34 1.86751 0.00008 0.00000 0.00243 0.00227 1.86978 A35 1.94451 0.00021 0.00000 0.00011 -0.00058 1.94392 A36 1.89426 -0.00020 0.00000 0.00816 0.00940 1.90366 A37 1.94752 -0.00085 0.00000 -0.00244 -0.00250 1.94502 A38 1.93297 0.00042 0.00000 0.00118 0.00097 1.93394 A39 1.88860 0.00029 0.00000 0.00360 0.00377 1.89237 A40 1.94239 0.00064 0.00000 -0.01204 -0.01270 1.92969 A41 1.90193 -0.00028 0.00000 0.00729 0.00799 1.90992 A42 1.84663 -0.00020 0.00000 0.00335 0.00336 1.84998 A43 1.85831 0.00042 0.00000 -0.00615 -0.00729 1.85101 A44 2.26061 0.01047 0.00000 0.07724 0.07778 2.33839 A45 2.16400 -0.01085 0.00000 -0.07099 -0.07040 2.09360 A46 1.86477 0.00011 0.00000 -0.00224 -0.00365 1.86112 A47 2.28206 -0.00335 0.00000 -0.00077 -0.00049 2.28158 A48 2.13635 0.00325 0.00000 0.00310 0.00326 2.13961 A49 1.94064 -0.00488 0.00000 -0.04725 -0.04674 1.89390 D1 -1.13129 -0.00108 0.00000 -0.03348 -0.03117 -1.16246 D2 -2.89594 -0.00050 0.00000 -0.04900 -0.04832 -2.94427 D3 0.51214 0.00061 0.00000 -0.02232 -0.02215 0.48999 D4 1.77594 -0.00087 0.00000 -0.03539 -0.03391 1.74203 D5 0.01128 -0.00030 0.00000 -0.05091 -0.05106 -0.03978 D6 -2.86382 0.00082 0.00000 -0.02423 -0.02489 -2.88871 D7 0.00052 -0.00042 0.00000 -0.01868 -0.01873 -0.01821 D8 2.88046 0.00005 0.00000 -0.00830 -0.00914 2.87132 D9 -2.90716 -0.00058 0.00000 -0.01661 -0.01586 -2.92302 D10 -0.02722 -0.00011 0.00000 -0.00624 -0.00627 -0.03349 D11 -1.11722 -0.00122 0.00000 0.13853 0.13832 -0.97890 D12 1.11041 -0.00169 0.00000 0.13780 0.13802 1.24843 D13 3.03637 0.00124 0.00000 0.16213 0.16144 -3.08537 D14 0.98371 -0.00087 0.00000 0.13231 0.13188 1.11559 D15 -3.07184 -0.00134 0.00000 0.13158 0.13157 -2.94027 D16 -1.14588 0.00160 0.00000 0.15591 0.15499 -0.99089 D17 3.03253 -0.00015 0.00000 0.13575 0.13622 -3.11443 D18 -1.02302 -0.00062 0.00000 0.13503 0.13591 -0.88711 D19 0.90294 0.00232 0.00000 0.15936 0.15934 1.06228 D20 -0.29619 -0.00025 0.00000 0.05429 0.05399 -0.24220 D21 -2.47040 -0.00077 0.00000 0.07088 0.07156 -2.39885 D22 1.79613 -0.00093 0.00000 0.06413 0.06479 1.86092 D23 1.30951 0.00092 0.00000 0.02967 0.02745 1.33696 D24 -0.86470 0.00040 0.00000 0.04626 0.04501 -0.81969 D25 -2.88135 0.00024 0.00000 0.03951 0.03825 -2.84310 D26 3.10258 0.00084 0.00000 0.07928 0.07824 -3.10237 D27 0.92836 0.00032 0.00000 0.09586 0.09581 1.02417 D28 -1.08829 0.00016 0.00000 0.08912 0.08904 -0.99924 D29 1.24047 0.00011 0.00000 -0.01651 -0.01903 1.22144 D30 -1.63740 -0.00029 0.00000 -0.02643 -0.02815 -1.66555 D31 3.09262 -0.00135 0.00000 -0.03589 -0.03629 3.05633 D32 0.21475 -0.00175 0.00000 -0.04581 -0.04541 0.16934 D33 -0.67453 0.00003 0.00000 0.01736 0.01702 -0.65752 D34 2.73078 -0.00037 0.00000 0.00744 0.00790 2.73868 D35 -0.91347 0.00019 0.00000 0.14881 0.14802 -0.76545 D36 1.35027 -0.00024 0.00000 0.12818 0.12855 1.47883 D37 -2.86001 -0.00139 0.00000 0.09941 0.09989 -2.76012 D38 -3.03729 0.00094 0.00000 0.16777 0.16724 -2.87005 D39 -0.77355 0.00050 0.00000 0.14715 0.14778 -0.62577 D40 1.29935 -0.00065 0.00000 0.11837 0.11911 1.41846 D41 1.16306 0.00076 0.00000 0.15806 0.15706 1.32012 D42 -2.85638 0.00032 0.00000 0.13744 0.13759 -2.71879 D43 -0.78348 -0.00082 0.00000 0.10867 0.10893 -0.67455 D44 3.03773 -0.00036 0.00000 -0.00209 -0.00291 3.03482 D45 -1.22528 -0.00020 0.00000 0.00428 0.00359 -1.22169 D46 0.82989 -0.00055 0.00000 0.01253 0.01276 0.84264 D47 1.19660 -0.00068 0.00000 0.00637 0.00777 1.20437 D48 -3.06641 -0.00053 0.00000 0.01274 0.01426 -3.05215 D49 -1.01124 -0.00087 0.00000 0.02099 0.02343 -0.98782 D50 -0.70218 0.00055 0.00000 0.03390 0.03435 -0.66783 D51 1.31799 0.00071 0.00000 0.04027 0.04085 1.35884 D52 -2.91002 0.00037 0.00000 0.04852 0.05001 -2.86001 D53 -0.11163 0.00004 0.00000 -0.16091 -0.15953 -0.27116 D54 -2.04487 0.00157 0.00000 -0.09888 -0.09707 -2.14194 D55 1.75424 0.00066 0.00000 -0.08625 -0.08520 1.66904 D56 1.62127 -0.00027 0.00000 -0.17618 -0.17703 1.44425 D57 -0.31196 0.00126 0.00000 -0.11415 -0.11457 -0.42653 D58 -2.79604 0.00035 0.00000 -0.10152 -0.10270 -2.89874 D59 -1.85386 -0.00119 0.00000 -0.14776 -0.14817 -2.00203 D60 2.49608 0.00035 0.00000 -0.08573 -0.08571 2.41038 D61 0.01201 -0.00056 0.00000 -0.07310 -0.07384 -0.06183 D62 -1.75533 0.00094 0.00000 0.09481 0.09832 -1.65700 D63 1.41051 -0.00071 0.00000 0.09166 0.09510 1.50561 D64 2.90372 0.00038 0.00000 0.11752 0.11668 3.02040 D65 -0.21363 -0.00126 0.00000 0.11437 0.11346 -0.10017 D66 0.07670 0.00083 0.00000 0.08579 0.08495 0.16164 D67 -3.04065 -0.00081 0.00000 0.08265 0.08173 -2.95893 D68 1.92622 0.00017 0.00000 0.05399 0.05019 1.97640 D69 -1.21766 0.00102 0.00000 0.10013 0.09761 -1.12005 D70 -0.09867 0.00062 0.00000 0.03810 0.03724 -0.06143 D71 3.04064 0.00146 0.00000 0.08424 0.08467 3.12530 D72 -2.63702 -0.00069 0.00000 0.03594 0.03485 -2.60218 D73 0.50228 0.00015 0.00000 0.08208 0.08227 0.58456 D74 -0.34124 0.00118 0.00000 -0.03773 -0.03737 -0.37861 D75 1.82769 0.00157 0.00000 -0.04696 -0.04724 1.78046 D76 -2.42569 0.00153 0.00000 -0.04541 -0.04570 -2.47139 D77 -2.55580 0.00105 0.00000 -0.02105 -0.02025 -2.57605 D78 -0.38687 0.00144 0.00000 -0.03028 -0.03012 -0.41698 D79 1.64294 0.00140 0.00000 -0.02873 -0.02858 1.61435 D80 1.67556 0.00095 0.00000 -0.02912 -0.02853 1.64703 D81 -2.43869 0.00134 0.00000 -0.03834 -0.03840 -2.47709 D82 -0.40889 0.00130 0.00000 -0.03679 -0.03687 -0.44575 D83 -0.14503 0.00034 0.00000 -0.05484 -0.05257 -0.19760 D84 2.97401 0.00223 0.00000 -0.04939 -0.04748 2.92653 D85 0.15228 -0.00058 0.00000 0.01117 0.01031 0.16259 D86 -2.98726 -0.00132 0.00000 -0.03023 -0.03234 -3.01960 Item Value Threshold Converged? Maximum Force 0.021444 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.453255 0.001800 NO RMS Displacement 0.099326 0.001200 NO Predicted change in Energy=-6.080043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760117 0.715220 -0.109180 2 6 0 -1.472265 0.510725 0.308951 3 6 0 -2.405758 3.049482 0.074900 4 6 0 -3.238069 2.008385 -0.240953 5 1 0 -3.313372 -0.097494 -0.536581 6 1 0 -4.139008 2.182980 -0.795282 7 6 0 -0.748186 1.512306 -1.762467 8 1 0 -1.318491 0.792109 -2.299068 9 6 0 -1.070685 2.839697 -1.560145 10 1 0 -1.710236 3.417370 -2.186596 11 1 0 -2.749498 4.050514 -0.103106 12 1 0 -1.037176 -0.468644 0.240534 13 6 0 -1.481362 2.850470 1.271263 14 1 0 -0.788070 3.671474 1.386508 15 1 0 -2.129961 2.855645 2.140501 16 6 0 -0.741828 1.493628 1.200497 17 1 0 0.267072 1.631897 0.867988 18 1 0 -0.672876 1.068080 2.195428 19 6 0 0.675654 1.292373 -1.501171 20 6 0 0.156066 3.525265 -1.064233 21 8 0 1.164456 2.508875 -0.915331 22 8 0 1.423126 0.378422 -1.690490 23 8 0 0.345355 4.659694 -0.776258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369385 0.000000 3 C 2.368171 2.715046 0.000000 4 C 1.384947 2.379799 1.369813 0.000000 5 H 1.072039 2.115309 3.331836 2.127861 0.000000 6 H 2.127533 3.335759 2.124194 1.072127 2.439090 7 C 2.723338 2.412101 2.913138 2.959834 3.267175 8 H 2.622939 2.627659 3.451609 3.065933 2.806654 9 C 3.077805 3.013121 2.121274 2.670000 3.834635 10 H 3.566443 3.838355 2.394464 2.846935 4.200816 11 H 3.335316 3.785659 1.073270 2.104279 4.208541 12 H 2.119519 1.073847 3.778579 3.348348 2.433666 13 C 2.846072 2.529927 1.524925 2.466155 3.913445 14 H 3.855579 3.408751 2.173501 3.378904 4.927529 15 H 3.168530 3.047259 2.092927 2.759905 4.157916 16 C 2.528767 1.514757 2.540928 2.928135 3.487398 17 H 3.310442 2.143558 3.127708 3.695607 4.217012 18 H 3.129265 2.123314 3.380158 3.660648 3.974249 19 C 3.751701 2.915660 3.881564 4.173494 4.332954 20 C 4.160841 3.691144 2.843754 3.807738 5.043788 21 O 4.389687 3.527572 3.744228 4.481909 5.194955 22 O 4.484807 3.521159 4.991144 5.146327 4.898206 23 O 5.064368 4.657828 3.299375 4.489646 6.006211 6 7 8 9 10 6 H 0.000000 7 C 3.589280 0.000000 8 H 3.485859 1.063895 0.000000 9 C 3.229691 1.380908 2.190897 0.000000 10 H 3.059151 2.175935 2.656710 1.065444 0.000000 11 H 2.428483 3.633349 4.181774 2.531295 2.412854 12 H 4.210153 2.831906 2.849249 3.766788 4.630882 13 C 3.432089 3.395843 4.124396 2.861057 3.511488 14 H 4.266686 3.818330 4.706970 3.074816 3.698923 15 H 3.620438 4.352818 4.962503 3.849299 4.383545 16 C 3.999897 2.963030 3.615470 3.088883 4.013850 17 H 4.741698 2.822118 3.639986 3.023939 4.053165 18 H 4.711838 3.983459 4.549008 4.171476 5.079115 19 C 4.946962 1.464229 2.205338 2.333965 3.267704 20 C 4.507963 2.314564 3.342047 1.490252 2.180464 21 O 5.314824 2.317108 3.320699 2.349699 3.271900 22 O 5.915672 2.450606 2.838656 3.506275 4.393095 23 O 5.122889 3.474837 4.477225 2.435577 2.785297 11 12 13 14 15 11 H 0.000000 12 H 4.844886 0.000000 13 C 2.221973 3.503744 0.000000 14 H 2.491951 4.303009 1.080733 0.000000 15 H 2.616354 3.981828 1.084565 1.742054 0.000000 16 C 3.502540 2.204375 1.546913 2.186265 2.160003 17 H 3.986530 2.550889 2.169003 2.354159 2.977014 18 H 4.300061 2.513135 2.164404 2.728604 2.306838 19 C 4.614498 3.011396 3.842757 4.017624 4.855623 20 C 3.105149 4.367785 2.931051 2.630380 3.993072 21 O 4.284319 3.879282 3.449382 3.234572 4.506833 22 O 5.780557 3.240288 4.828981 5.020110 5.782522 23 O 3.225267 5.407875 3.286721 2.634158 4.229570 16 17 18 19 20 16 C 0.000000 17 H 1.071241 0.000000 18 H 1.084312 1.721478 0.000000 19 C 3.057575 2.427989 3.941279 0.000000 20 C 3.172186 2.707516 4.165368 2.333815 0.000000 21 O 3.023470 2.180508 3.889537 1.435972 1.439469 22 O 3.780015 3.074650 4.468693 1.195768 3.449675 23 O 3.887609 3.446336 4.771520 3.460268 1.185618 21 22 23 21 O 0.000000 22 O 2.281801 0.000000 23 O 2.305708 4.508514 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 -2.082344 -1.238553 -0.412798 2 6 0 -1.134331 -1.448005 0.552922 3 6 0 -1.615494 1.080872 -0.310061 4 6 0 -2.324141 0.048088 -0.864647 5 1 0 -2.470208 -2.072443 -0.963666 6 1 0 -2.869704 0.192349 -1.776242 7 6 0 0.517870 -0.754811 -1.061991 8 1 0 0.171672 -1.510224 -1.726349 9 6 0 0.272268 0.601205 -1.150344 10 1 0 0.031711 1.123298 -2.047407 11 1 0 -1.745970 2.065896 -0.715783 12 1 0 -0.812279 -2.447389 0.778003 13 6 0 -1.332205 0.993487 1.185769 14 1 0 -0.681816 1.789076 1.520457 15 1 0 -2.291632 1.140264 1.669750 16 6 0 -0.774300 -0.394421 1.579970 17 1 0 0.286577 -0.347295 1.720954 18 1 0 -1.189901 -0.691901 2.536273 19 6 0 1.654507 -1.006005 -0.173776 20 6 0 1.219588 1.286328 -0.226201 21 8 0 1.955356 0.251204 0.451468 22 8 0 2.315121 -1.970698 0.076859 23 8 0 1.374903 2.438152 0.008042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044091 0.8831247 0.6784438 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 821.5596090489 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= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996953 0.046570 0.000276 -0.062582 Ang= 8.95 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) = -605.595108012 A.U. after 16 cycles NFock= 16 Conv=0.42D-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 0.000744223 -0.007639574 0.002921892 2 6 0.002911254 -0.000137536 -0.004882569 3 6 0.001151882 0.007906201 0.005356019 4 6 -0.006164039 0.000072095 -0.004412713 5 1 -0.000452315 -0.001231242 0.000758260 6 1 -0.001432855 0.000274160 0.000607697 7 6 -0.001288930 -0.006806248 0.007783291 8 1 0.003206978 0.002916449 -0.004196298 9 6 0.005008915 -0.000199814 -0.005785658 10 1 -0.004590448 -0.001341011 0.000999126 11 1 0.002039022 0.001605726 -0.000030860 12 1 -0.000220047 -0.000200547 -0.001700435 13 6 -0.000972364 0.001664737 0.001124332 14 1 -0.000075812 -0.000621314 -0.002222724 15 1 0.000603299 0.000258300 0.001041074 16 6 -0.001883382 0.000650647 0.001017570 17 1 0.003141141 -0.000203604 0.000327235 18 1 -0.002746971 -0.000931898 0.000396086 19 6 0.016828584 0.013390780 0.006654093 20 6 0.015643460 -0.026753218 0.005472230 21 8 -0.023494719 0.009632177 -0.013525608 22 8 -0.011088516 0.002895329 0.001904175 23 8 0.003131639 0.004799406 0.000393787 ------------------------------------------------------------------- Cartesian Forces: Max 0.026753218 RMS 0.006615772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024834198 RMS 0.002991070 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12930 -0.00163 0.00332 0.00699 0.00994 Eigenvalues --- 0.01549 0.01745 0.01801 0.02161 0.02362 Eigenvalues --- 0.02561 0.02786 0.02986 0.03128 0.03510 Eigenvalues --- 0.03708 0.04267 0.04380 0.04480 0.04707 Eigenvalues --- 0.05228 0.05327 0.05635 0.06125 0.06751 Eigenvalues --- 0.07322 0.08282 0.09144 0.09316 0.09757 Eigenvalues --- 0.09982 0.10682 0.11465 0.11616 0.12977 Eigenvalues --- 0.14544 0.16895 0.17155 0.19976 0.20605 Eigenvalues --- 0.22592 0.24713 0.27059 0.28110 0.29018 Eigenvalues --- 0.29228 0.29545 0.29738 0.30053 0.30086 Eigenvalues --- 0.30135 0.30221 0.30454 0.30507 0.30910 Eigenvalues --- 0.31753 0.34804 0.35529 0.36369 0.42074 Eigenvalues --- 0.51179 0.65380 0.71753 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.62392 0.44330 0.21196 -0.20395 0.15928 D58 R1 R25 R7 D73 1 -0.12906 -0.12705 0.12447 -0.11683 -0.10438 RFO step: Lambda0=2.288892563D-05 Lambda=-8.76323211D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.07319976 RMS(Int)= 0.00233508 Iteration 2 RMS(Cart)= 0.00270040 RMS(Int)= 0.00088563 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00088562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 0.00127 0.00000 0.00821 0.00841 2.59618 R2 2.61717 0.00787 0.00000 0.04642 0.04636 2.66353 R3 2.02586 0.00086 0.00000 0.00341 0.00341 2.02927 R4 4.55821 -0.00036 0.00000 -0.14576 -0.14635 4.41186 R5 2.02928 0.00020 0.00000 0.00295 0.00295 2.03223 R6 2.86248 0.00105 0.00000 0.00870 0.00876 2.87124 R7 2.58857 0.00888 0.00000 0.00725 0.00699 2.59556 R8 4.00863 0.00295 0.00000 0.17092 0.17083 4.17946 R9 2.02819 0.00085 0.00000 0.00220 0.00220 2.03039 R10 2.88169 -0.00071 0.00000 -0.00308 -0.00234 2.87935 R11 2.02603 0.00093 0.00000 0.00325 0.00325 2.02927 R12 2.01047 -0.00158 0.00000 -0.00176 -0.00176 2.00871 R13 2.60954 -0.00287 0.00000 -0.00552 -0.00659 2.60295 R14 2.76699 -0.00265 0.00000 0.01914 0.01945 2.78644 R15 2.01340 0.00144 0.00000 0.00369 0.00369 2.01708 R16 2.81617 0.00077 0.00000 0.00120 0.00051 2.81668 R17 2.04229 -0.00076 0.00000 0.00430 0.00430 2.04659 R18 2.04953 0.00047 0.00000 0.00095 0.00095 2.05048 R19 2.92324 0.00097 0.00000 0.00705 0.00800 2.93124 R20 2.02435 0.00283 0.00000 0.00747 0.00747 2.03182 R21 2.04905 0.00055 0.00000 -0.00002 -0.00002 2.04904 R22 2.71359 -0.01336 0.00000 -0.06996 -0.06920 2.64440 R23 2.25967 -0.00945 0.00000 -0.02005 -0.02005 2.23962 R24 2.72020 -0.02483 0.00000 -0.09874 -0.09870 2.62150 R25 2.24049 0.00519 0.00000 0.00658 0.00658 2.24708 A1 2.08638 -0.00109 0.00000 -0.00961 -0.00910 2.07728 A2 2.08734 -0.00002 0.00000 0.00796 0.00773 2.09507 A3 2.08498 0.00106 0.00000 0.00003 -0.00036 2.08462 A4 1.52887 0.00158 0.00000 0.01730 0.01751 1.54638 A5 2.09184 -0.00049 0.00000 0.00324 0.00251 2.09435 A6 2.13687 -0.00022 0.00000 -0.01000 -0.01081 2.12606 A7 1.77456 -0.00014 0.00000 0.00029 0.00147 1.77604 A8 1.66218 -0.00068 0.00000 0.03409 0.03278 1.69495 A9 2.01963 0.00048 0.00000 -0.00801 -0.00799 2.01164 A10 1.70068 -0.00115 0.00000 0.00511 0.00484 1.70552 A11 2.06693 0.00108 0.00000 0.00786 0.00729 2.07422 A12 2.03761 0.00000 0.00000 0.01109 0.01056 2.04817 A13 1.73754 0.00073 0.00000 -0.00873 -0.00774 1.72980 A14 1.78266 -0.00014 0.00000 -0.05713 -0.05769 1.72497 A15 2.03307 -0.00073 0.00000 0.01485 0.01399 2.04706 A16 2.06921 -0.00164 0.00000 -0.00546 -0.00535 2.06386 A17 2.08432 0.00068 0.00000 -0.00165 -0.00181 2.08252 A18 2.10138 0.00093 0.00000 0.00819 0.00813 2.10951 A19 1.56193 -0.00048 0.00000 0.02062 0.02107 1.58300 A20 1.77543 0.00075 0.00000 0.01967 0.01636 1.79180 A21 1.64716 0.00193 0.00000 -0.00277 -0.00040 1.64676 A22 2.21357 0.00134 0.00000 0.00774 0.00810 2.22167 A23 2.10551 0.00160 0.00000 0.00523 0.00539 2.11090 A24 1.92339 -0.00350 0.00000 -0.02473 -0.02597 1.89743 A25 1.93369 0.00171 0.00000 -0.03829 -0.04050 1.89319 A26 1.59258 -0.00216 0.00000 -0.04128 -0.04020 1.55238 A27 1.78861 0.00166 0.00000 0.06251 0.06412 1.85273 A28 2.18367 0.00117 0.00000 0.01508 0.01444 2.19811 A29 1.87414 -0.00409 0.00000 -0.01087 -0.01113 1.86301 A30 2.02680 0.00258 0.00000 0.01424 0.01441 2.04121 A31 1.95346 -0.00021 0.00000 -0.01292 -0.01293 1.94053 A32 1.83966 0.00035 0.00000 0.01004 0.01003 1.84969 A33 1.94807 -0.00041 0.00000 -0.00697 -0.00697 1.94109 A34 1.86978 0.00022 0.00000 0.00657 0.00661 1.87639 A35 1.94392 -0.00040 0.00000 0.00086 0.00037 1.94429 A36 1.90366 0.00055 0.00000 0.00401 0.00436 1.90801 A37 1.94502 0.00261 0.00000 0.01419 0.01425 1.95927 A38 1.93394 -0.00082 0.00000 -0.00761 -0.00763 1.92631 A39 1.89237 -0.00138 0.00000 -0.00808 -0.00808 1.88429 A40 1.92969 -0.00123 0.00000 -0.00516 -0.00556 1.92413 A41 1.90992 -0.00007 0.00000 -0.00164 -0.00120 1.90872 A42 1.84998 0.00079 0.00000 0.00787 0.00784 1.85783 A43 1.85101 0.00068 0.00000 0.00246 0.00178 1.85279 A44 2.33839 -0.00713 0.00000 -0.02986 -0.02955 2.30884 A45 2.09360 0.00644 0.00000 0.02757 0.02791 2.12151 A46 1.86112 0.00253 0.00000 0.01196 0.00988 1.87101 A47 2.28158 0.00102 0.00000 -0.01080 -0.00990 2.27168 A48 2.13961 -0.00346 0.00000 -0.00014 0.00074 2.14035 A49 1.89390 0.00470 0.00000 0.03187 0.03112 1.92501 D1 -1.16246 0.00082 0.00000 -0.01889 -0.01709 -1.17954 D2 -2.94427 0.00010 0.00000 -0.02949 -0.02922 -2.97349 D3 0.48999 0.00101 0.00000 0.03237 0.03227 0.52225 D4 1.74203 0.00069 0.00000 -0.02659 -0.02525 1.71678 D5 -0.03978 -0.00003 0.00000 -0.03719 -0.03738 -0.07716 D6 -2.88871 0.00088 0.00000 0.02467 0.02411 -2.86461 D7 -0.01821 -0.00043 0.00000 -0.02670 -0.02661 -0.04482 D8 2.87132 -0.00040 0.00000 -0.02078 -0.02114 2.85018 D9 -2.92302 -0.00015 0.00000 -0.02010 -0.01961 -2.94263 D10 -0.03349 -0.00013 0.00000 -0.01418 -0.01414 -0.04763 D11 -0.97890 -0.00026 0.00000 0.08796 0.08845 -0.89045 D12 1.24843 0.00111 0.00000 0.10413 0.10548 1.35391 D13 -3.08537 -0.00190 0.00000 0.08108 0.08116 -3.00422 D14 1.11559 -0.00044 0.00000 0.09500 0.09501 1.21060 D15 -2.94027 0.00093 0.00000 0.11117 0.11203 -2.82823 D16 -0.99089 -0.00208 0.00000 0.08812 0.08771 -0.90317 D17 -3.11443 -0.00017 0.00000 0.09629 0.09651 -3.01792 D18 -0.88711 0.00121 0.00000 0.11246 0.11354 -0.77356 D19 1.06228 -0.00180 0.00000 0.08942 0.08922 1.15150 D20 -0.24220 -0.00210 0.00000 -0.02905 -0.02916 -0.27136 D21 -2.39885 -0.00179 0.00000 -0.02705 -0.02661 -2.42545 D22 1.86092 -0.00148 0.00000 -0.02758 -0.02717 1.83375 D23 1.33696 -0.00067 0.00000 0.01223 0.01096 1.34793 D24 -0.81969 -0.00036 0.00000 0.01423 0.01352 -0.80617 D25 -2.84310 -0.00005 0.00000 0.01370 0.01296 -2.83015 D26 -3.10237 -0.00108 0.00000 0.02864 0.02793 -3.07444 D27 1.02417 -0.00077 0.00000 0.03065 0.03048 1.05465 D28 -0.99924 -0.00046 0.00000 0.03011 0.02992 -0.96932 D29 1.22144 -0.00131 0.00000 -0.05272 -0.05393 1.16750 D30 -1.66555 -0.00129 0.00000 -0.05721 -0.05797 -1.72352 D31 3.05633 -0.00084 0.00000 -0.05768 -0.05804 2.99829 D32 0.16934 -0.00082 0.00000 -0.06217 -0.06208 0.10726 D33 -0.65752 -0.00048 0.00000 0.00727 0.00713 -0.65039 D34 2.73868 -0.00047 0.00000 0.00277 0.00309 2.74177 D35 -0.76545 -0.00110 0.00000 0.10662 0.10473 -0.66072 D36 1.47883 -0.00031 0.00000 0.09007 0.09086 1.56969 D37 -2.76012 0.00202 0.00000 0.10267 0.10290 -2.65722 D38 -2.87005 -0.00210 0.00000 0.09921 0.09776 -2.77228 D39 -0.62577 -0.00131 0.00000 0.08265 0.08389 -0.54188 D40 1.41846 0.00103 0.00000 0.09525 0.09593 1.51440 D41 1.32012 -0.00152 0.00000 0.10448 0.10236 1.42248 D42 -2.71879 -0.00073 0.00000 0.08792 0.08849 -2.63030 D43 -0.67455 0.00161 0.00000 0.10052 0.10053 -0.57402 D44 3.03482 -0.00092 0.00000 -0.01786 -0.01818 3.01665 D45 -1.22169 -0.00056 0.00000 -0.01069 -0.01108 -1.23277 D46 0.84264 0.00009 0.00000 -0.00355 -0.00356 0.83908 D47 1.20437 0.00051 0.00000 0.00524 0.00589 1.21025 D48 -3.05215 0.00088 0.00000 0.01240 0.01298 -3.03917 D49 -0.98782 0.00153 0.00000 0.01954 0.02050 -0.96732 D50 -0.66783 0.00002 0.00000 0.04353 0.04377 -0.62406 D51 1.35884 0.00038 0.00000 0.05069 0.05087 1.40971 D52 -2.86001 0.00104 0.00000 0.05783 0.05838 -2.80163 D53 -0.27116 0.00089 0.00000 -0.11374 -0.11235 -0.38351 D54 -2.14194 0.00167 0.00000 -0.03384 -0.03235 -2.17428 D55 1.66904 0.00150 0.00000 -0.06461 -0.06281 1.60623 D56 1.44425 0.00128 0.00000 -0.06921 -0.06903 1.37522 D57 -0.42653 0.00207 0.00000 0.01069 0.01098 -0.41555 D58 -2.89874 0.00190 0.00000 -0.02008 -0.01948 -2.91822 D59 -2.00203 -0.00059 0.00000 -0.11202 -0.11118 -2.11321 D60 2.41038 0.00019 0.00000 -0.03211 -0.03117 2.37921 D61 -0.06183 0.00002 0.00000 -0.06289 -0.06163 -0.12346 D62 -1.65700 -0.00221 0.00000 -0.00816 -0.00492 -1.66192 D63 1.50561 -0.00164 0.00000 -0.01855 -0.01630 1.48931 D64 3.02040 -0.00295 0.00000 -0.03107 -0.02987 2.99053 D65 -0.10017 -0.00239 0.00000 -0.04145 -0.04125 -0.14142 D66 0.16164 -0.00124 0.00000 0.00770 0.00808 0.16972 D67 -2.95893 -0.00067 0.00000 -0.00268 -0.00331 -2.96223 D68 1.97640 0.00212 0.00000 0.07623 0.07420 2.05061 D69 -1.12005 0.00004 0.00000 0.04993 0.04790 -1.07215 D70 -0.06143 0.00110 0.00000 0.09477 0.09498 0.03355 D71 3.12530 -0.00099 0.00000 0.06847 0.06867 -3.08921 D72 -2.60218 0.00126 0.00000 0.06564 0.06650 -2.53567 D73 0.58456 -0.00083 0.00000 0.03934 0.04020 0.62476 D74 -0.37861 0.00026 0.00000 0.01418 0.01429 -0.36432 D75 1.78046 0.00017 0.00000 0.01076 0.01054 1.79100 D76 -2.47139 0.00038 0.00000 0.01635 0.01613 -2.45526 D77 -2.57605 0.00116 0.00000 0.03597 0.03628 -2.53977 D78 -0.41698 0.00108 0.00000 0.03255 0.03253 -0.38445 D79 1.61435 0.00128 0.00000 0.03814 0.03812 1.65248 D80 1.64703 0.00079 0.00000 0.02486 0.02514 1.67217 D81 -2.47709 0.00070 0.00000 0.02143 0.02140 -2.45570 D82 -0.44575 0.00091 0.00000 0.02702 0.02699 -0.41877 D83 -0.19760 0.00097 0.00000 0.04821 0.04906 -0.14854 D84 2.92653 0.00032 0.00000 0.05606 0.05815 2.98468 D85 0.16259 -0.00116 0.00000 -0.08576 -0.08705 0.07554 D86 -3.01960 0.00084 0.00000 -0.06248 -0.06355 -3.08315 Item Value Threshold Converged? Maximum Force 0.024834 0.000450 NO RMS Force 0.002991 0.000300 NO Maximum Displacement 0.292175 0.001800 NO RMS Displacement 0.073340 0.001200 NO Predicted change in Energy=-4.719065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727486 0.684254 -0.114572 2 6 0 -1.416874 0.550723 0.275159 3 6 0 -2.489345 3.051389 0.099419 4 6 0 -3.277237 1.976658 -0.233313 5 1 0 -3.250283 -0.152665 -0.538119 6 1 0 -4.189160 2.111627 -0.784061 7 6 0 -0.775596 1.516269 -1.751437 8 1 0 -1.387323 0.831076 -2.286404 9 6 0 -1.013836 2.855790 -1.536463 10 1 0 -1.627763 3.487585 -2.139172 11 1 0 -2.847617 4.041985 -0.112171 12 1 0 -0.935445 -0.409466 0.222515 13 6 0 -1.546841 2.887922 1.285413 14 1 0 -0.888280 3.742182 1.382595 15 1 0 -2.178405 2.860614 2.167314 16 6 0 -0.745225 1.563614 1.187025 17 1 0 0.257981 1.759860 0.853702 18 1 0 -0.659971 1.120900 2.173153 19 6 0 0.661353 1.253178 -1.550995 20 6 0 0.256634 3.440573 -1.021107 21 8 0 1.197896 2.421770 -0.998991 22 8 0 1.337628 0.306251 -1.775892 23 8 0 0.499967 4.546387 -0.657887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373837 0.000000 3 C 2.388688 2.726612 0.000000 4 C 1.409480 2.398497 1.373510 0.000000 5 H 1.073844 2.125457 3.354317 2.151197 0.000000 6 H 2.149907 3.353199 2.133789 1.073845 2.463533 7 C 2.679823 2.334654 2.952829 2.962240 3.222042 8 H 2.556257 2.577029 3.440406 3.016508 2.737676 9 C 3.110296 2.959349 2.211672 2.755732 3.879328 10 H 3.628644 3.807706 2.438007 2.938701 4.295039 11 H 3.359880 3.792883 1.074434 2.113012 4.235405 12 H 2.126326 1.075411 3.795692 3.374219 2.450099 13 C 2.865315 2.549510 1.523686 2.476126 3.933465 14 H 3.869769 3.419245 2.164982 3.381619 4.943484 15 H 3.200787 3.081522 2.099827 2.784209 4.189050 16 C 2.529187 1.519394 2.537384 2.932413 3.492427 17 H 3.317755 2.145195 3.128066 3.704912 4.231174 18 H 3.114316 2.121411 3.372503 3.656977 3.960136 19 C 3.724409 2.854349 3.985515 4.215709 4.278225 20 C 4.162220 3.582201 2.991228 3.905369 5.044116 21 O 4.382896 3.458510 3.898547 4.561929 5.160078 22 O 4.407723 3.442943 5.069349 5.144588 4.774056 23 O 5.062383 4.528817 3.427028 4.588141 6.013302 6 7 8 9 10 6 H 0.000000 7 C 3.597594 0.000000 8 H 3.427410 1.062962 0.000000 9 C 3.347024 1.377421 2.191204 0.000000 10 H 3.207856 2.182341 2.671429 1.067394 0.000000 11 H 2.444882 3.655093 4.143632 2.607378 2.429843 12 H 4.237424 2.762335 2.835103 3.709723 4.609108 13 C 3.444880 3.420338 4.124796 2.871952 3.477632 14 H 4.271874 3.845718 4.710111 3.053253 3.607562 15 H 3.648935 4.373986 4.957867 3.882552 4.386585 16 C 4.005769 2.939001 3.607439 3.026426 3.942604 17 H 4.752165 2.813249 3.664687 2.920868 3.936796 18 H 4.709759 3.946149 4.527769 4.110512 5.013379 19 C 4.985238 1.474523 2.217221 2.318369 3.252473 20 C 4.646221 2.302570 3.333624 1.490522 2.191628 21 O 5.400254 2.297994 3.297134 2.317111 3.228052 22 O 5.898177 2.435253 2.821599 3.476616 4.364218 23 O 5.285062 3.464755 4.474089 2.433436 2.800447 11 12 13 14 15 11 H 0.000000 12 H 4.856319 0.000000 13 C 2.230946 3.518000 0.000000 14 H 2.482581 4.310939 1.083009 0.000000 15 H 2.653212 4.002576 1.085066 1.748533 0.000000 16 C 3.500041 2.204430 1.551148 2.192002 2.167298 17 H 3.973128 2.555121 2.171701 2.350159 2.978794 18 H 4.305954 2.494574 2.167254 2.747404 2.309173 19 C 4.707498 2.908520 3.948889 4.147585 4.947111 20 C 3.290020 4.217873 2.979594 2.679474 4.053615 21 O 4.447215 3.749549 3.601302 3.430390 4.649460 22 O 5.851491 3.110103 4.935258 5.170719 5.868231 23 O 3.429074 5.234119 3.273583 2.595679 4.242319 16 17 18 19 20 16 C 0.000000 17 H 1.075193 0.000000 18 H 1.084303 1.729699 0.000000 19 C 3.093799 2.490382 3.953818 0.000000 20 C 3.066357 2.517877 4.052696 2.286762 0.000000 21 O 3.048084 2.180374 3.899542 1.399355 1.387236 22 O 3.833812 3.192707 4.499890 1.185156 3.400327 23 O 3.721712 3.179338 4.592843 3.415979 1.189101 21 22 23 21 O 0.000000 22 O 2.257990 0.000000 23 O 2.262179 4.464343 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991979 -1.385457 -0.286488 2 6 0 -0.997839 -1.396768 0.661660 3 6 0 -1.763230 0.988819 -0.414241 4 6 0 -2.371122 -0.157383 -0.865038 5 1 0 -2.311216 -2.304201 -0.741613 6 1 0 -2.936928 -0.158521 -1.777729 7 6 0 0.519760 -0.788344 -1.004870 8 1 0 0.177400 -1.581396 -1.624342 9 6 0 0.273700 0.557965 -1.160413 10 1 0 0.020859 1.047120 -2.074814 11 1 0 -1.943893 1.910787 -0.935532 12 1 0 -0.588365 -2.331761 1.000228 13 6 0 -1.453025 1.077508 1.074895 14 1 0 -0.866755 1.959676 1.300669 15 1 0 -2.410632 1.185514 1.573585 16 6 0 -0.753653 -0.211466 1.580349 17 1 0 0.301285 -0.040518 1.698349 18 1 0 -1.135211 -0.465789 2.562920 19 6 0 1.704866 -0.956296 -0.143746 20 6 0 1.209729 1.273798 -0.247675 21 8 0 1.994931 0.312111 0.371229 22 8 0 2.365741 -1.901877 0.127762 23 8 0 1.318105 2.435370 -0.017530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274963 0.8732447 0.6719634 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 822.1682516229 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= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999290 0.032504 -0.001403 -0.018987 Ang= 4.32 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) = -605.596754790 A.U. after 15 cycles NFock= 15 Conv=0.82D-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 -0.000748300 0.008165933 0.003399621 2 6 -0.005643552 -0.000711360 -0.000558599 3 6 -0.004955589 -0.000019816 0.003120863 4 6 0.006706383 -0.007670564 -0.001917854 5 1 0.000459692 0.000106986 0.000986751 6 1 0.000429239 0.000080114 0.000777017 7 6 -0.000074497 0.000673199 0.005114779 8 1 0.003951401 0.002608854 -0.004930243 9 6 0.001652385 -0.002437718 -0.008926203 10 1 -0.004807505 -0.002160048 0.004478640 11 1 0.001448685 0.000208683 0.001402747 12 1 -0.000632024 0.000702787 -0.002817755 13 6 -0.000124810 0.001758670 -0.001529633 14 1 -0.000373462 -0.002800133 -0.001356555 15 1 0.000709361 0.000236765 0.000315966 16 6 0.000043942 0.002373446 -0.000907169 17 1 0.001276613 -0.002161926 0.002545106 18 1 -0.001623605 -0.000434015 -0.000012745 19 6 -0.004957636 0.006445109 0.003099385 20 6 -0.005244128 -0.000743061 -0.001231134 21 8 0.005484708 0.001621801 -0.000611916 22 8 0.004575085 -0.011014978 -0.001333821 23 8 0.002447614 0.005171272 0.000892751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011014978 RMS 0.003471759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011664588 RMS 0.001698580 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 --- -0.12926 0.00001 0.00352 0.00701 0.00937 Eigenvalues --- 0.01513 0.01746 0.01801 0.02165 0.02369 Eigenvalues --- 0.02582 0.02799 0.02980 0.03135 0.03508 Eigenvalues --- 0.03724 0.04264 0.04391 0.04491 0.04722 Eigenvalues --- 0.05222 0.05331 0.05640 0.06139 0.06763 Eigenvalues --- 0.07338 0.08273 0.09195 0.09418 0.09767 Eigenvalues --- 0.10000 0.10717 0.11475 0.11698 0.12987 Eigenvalues --- 0.14535 0.16921 0.17186 0.20372 0.21207 Eigenvalues --- 0.22606 0.24896 0.27023 0.28076 0.29016 Eigenvalues --- 0.29239 0.29548 0.29730 0.30049 0.30087 Eigenvalues --- 0.30134 0.30221 0.30429 0.30491 0.30899 Eigenvalues --- 0.31745 0.35050 0.35641 0.36377 0.42166 Eigenvalues --- 0.51233 0.65947 0.71368 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.62526 0.44003 0.21416 -0.20440 0.15959 D58 R1 R25 R7 D3 1 -0.12951 -0.12437 0.12436 -0.11771 -0.10405 RFO step: Lambda0=9.127590043D-07 Lambda=-6.04822790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05411955 RMS(Int)= 0.00158349 Iteration 2 RMS(Cart)= 0.00186538 RMS(Int)= 0.00043467 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00043466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59618 -0.00427 0.00000 -0.00471 -0.00432 2.59185 R2 2.66353 -0.00834 0.00000 -0.05198 -0.05115 2.61238 R3 2.02927 -0.00070 0.00000 -0.00220 -0.00220 2.02707 R4 4.41186 0.00211 0.00000 -0.09763 -0.09762 4.31423 R5 2.03223 -0.00077 0.00000 -0.00290 -0.00290 2.02934 R6 2.87124 -0.00020 0.00000 0.00106 0.00088 2.87212 R7 2.59556 -0.00182 0.00000 -0.00555 -0.00512 2.59044 R8 4.17946 0.00183 0.00000 0.11159 0.11148 4.29094 R9 2.03039 -0.00057 0.00000 -0.00317 -0.00317 2.02721 R10 2.87935 -0.00163 0.00000 -0.00485 -0.00517 2.87418 R11 2.02927 -0.00075 0.00000 -0.00249 -0.00249 2.02679 R12 2.00871 -0.00147 0.00000 -0.00341 -0.00341 2.00529 R13 2.60295 -0.00221 0.00000 -0.00738 -0.00752 2.59543 R14 2.78644 0.00128 0.00000 0.01182 0.01178 2.79822 R15 2.01708 -0.00104 0.00000 -0.00616 -0.00616 2.01093 R16 2.81668 0.00173 0.00000 -0.01166 -0.01155 2.80513 R17 2.04659 -0.00256 0.00000 -0.00586 -0.00586 2.04073 R18 2.05048 -0.00016 0.00000 -0.00009 -0.00009 2.05038 R19 2.93124 -0.00115 0.00000 0.00676 0.00613 2.93737 R20 2.03182 0.00001 0.00000 -0.00125 -0.00125 2.03057 R21 2.04904 0.00004 0.00000 0.00053 0.00053 2.04957 R22 2.64440 0.00369 0.00000 0.00271 0.00258 2.64697 R23 2.23962 0.01166 0.00000 0.02142 0.02142 2.26104 R24 2.62150 0.00455 0.00000 0.03445 0.03443 2.65593 R25 2.24708 0.00558 0.00000 0.00578 0.00578 2.25286 A1 2.07728 0.00133 0.00000 0.00632 0.00591 2.08320 A2 2.09507 -0.00111 0.00000 -0.01013 -0.00993 2.08514 A3 2.08462 -0.00024 0.00000 0.00577 0.00595 2.09058 A4 1.54638 0.00077 0.00000 0.03621 0.03640 1.58278 A5 2.09435 -0.00004 0.00000 0.00107 0.00154 2.09589 A6 2.12606 -0.00042 0.00000 -0.01332 -0.01467 2.11138 A7 1.77604 -0.00102 0.00000 -0.02547 -0.02534 1.75070 A8 1.69495 0.00048 0.00000 0.02473 0.02487 1.71982 A9 2.01164 0.00036 0.00000 -0.00051 -0.00048 2.01116 A10 1.70552 -0.00074 0.00000 -0.01681 -0.01709 1.68842 A11 2.07422 0.00125 0.00000 0.01195 0.01198 2.08620 A12 2.04817 -0.00083 0.00000 0.01484 0.01387 2.06204 A13 1.72980 -0.00026 0.00000 -0.00512 -0.00491 1.72489 A14 1.72497 0.00080 0.00000 -0.02865 -0.02838 1.69659 A15 2.04706 -0.00031 0.00000 -0.00159 -0.00207 2.04499 A16 2.06386 0.00126 0.00000 0.01283 0.01239 2.07625 A17 2.08252 -0.00040 0.00000 0.00693 0.00709 2.08961 A18 2.10951 -0.00071 0.00000 -0.01510 -0.01503 2.09448 A19 1.58300 0.00077 0.00000 0.02952 0.03007 1.61307 A20 1.79180 -0.00089 0.00000 0.03409 0.03342 1.82522 A21 1.64676 0.00075 0.00000 -0.00518 -0.00474 1.64202 A22 2.22167 -0.00139 0.00000 -0.01210 -0.01372 2.20794 A23 2.11090 -0.00081 0.00000 -0.00693 -0.00751 2.10340 A24 1.89743 0.00196 0.00000 -0.00248 -0.00250 1.89493 A25 1.89319 0.00035 0.00000 -0.01917 -0.02014 1.87305 A26 1.55238 -0.00111 0.00000 -0.02672 -0.02607 1.52631 A27 1.85273 -0.00007 0.00000 -0.02439 -0.02372 1.82901 A28 2.19811 -0.00004 0.00000 0.00938 0.00803 2.20614 A29 1.86301 0.00023 0.00000 0.01527 0.01501 1.87802 A30 2.04121 0.00036 0.00000 0.01958 0.01845 2.05966 A31 1.94053 0.00080 0.00000 0.00358 0.00420 1.94472 A32 1.84969 -0.00012 0.00000 -0.00299 -0.00253 1.84716 A33 1.94109 -0.00016 0.00000 0.01054 0.00874 1.94984 A34 1.87639 0.00026 0.00000 -0.00230 -0.00259 1.87380 A35 1.94429 -0.00041 0.00000 0.00059 0.00096 1.94525 A36 1.90801 -0.00036 0.00000 -0.01041 -0.00981 1.89820 A37 1.95927 -0.00106 0.00000 0.00385 0.00233 1.96160 A38 1.92631 0.00004 0.00000 0.00277 0.00300 1.92932 A39 1.88429 0.00002 0.00000 -0.01410 -0.01364 1.87065 A40 1.92413 0.00149 0.00000 0.01786 0.01813 1.94225 A41 1.90872 0.00012 0.00000 -0.00601 -0.00550 1.90322 A42 1.85783 -0.00062 0.00000 -0.00575 -0.00595 1.85188 A43 1.85279 -0.00042 0.00000 0.00507 0.00479 1.85758 A44 2.30884 -0.00223 0.00000 -0.03247 -0.03234 2.27650 A45 2.12151 0.00264 0.00000 0.02747 0.02759 2.14911 A46 1.87101 0.00010 0.00000 -0.00590 -0.00590 1.86510 A47 2.27168 0.00117 0.00000 0.02313 0.02313 2.29481 A48 2.14035 -0.00126 0.00000 -0.01717 -0.01718 2.12317 A49 1.92501 -0.00161 0.00000 -0.00497 -0.00526 1.91976 D1 -1.17954 -0.00008 0.00000 -0.00875 -0.00845 -1.18799 D2 -2.97349 0.00065 0.00000 -0.00056 -0.00071 -2.97420 D3 0.52225 0.00093 0.00000 0.04217 0.04192 0.56417 D4 1.71678 -0.00018 0.00000 0.00112 0.00147 1.71825 D5 -0.07716 0.00056 0.00000 0.00931 0.00920 -0.06796 D6 -2.86461 0.00084 0.00000 0.05204 0.05184 -2.81277 D7 -0.04482 -0.00055 0.00000 -0.00694 -0.00684 -0.05166 D8 2.85018 -0.00001 0.00000 0.01156 0.01181 2.86199 D9 -2.94263 -0.00033 0.00000 -0.01448 -0.01452 -2.95715 D10 -0.04763 0.00021 0.00000 0.00402 0.00413 -0.04350 D11 -0.89045 -0.00081 0.00000 -0.05699 -0.05745 -0.94790 D12 1.35391 -0.00221 0.00000 -0.05419 -0.05429 1.29962 D13 -3.00422 -0.00012 0.00000 -0.05256 -0.05262 -3.05684 D14 1.21060 -0.00078 0.00000 -0.05006 -0.05050 1.16010 D15 -2.82823 -0.00218 0.00000 -0.04726 -0.04734 -2.87557 D16 -0.90317 -0.00008 0.00000 -0.04563 -0.04567 -0.94884 D17 -3.01792 -0.00051 0.00000 -0.04953 -0.05026 -3.06818 D18 -0.77356 -0.00191 0.00000 -0.04673 -0.04709 -0.82066 D19 1.15150 0.00018 0.00000 -0.04510 -0.04542 1.10607 D20 -0.27136 -0.00054 0.00000 -0.09434 -0.09433 -0.36569 D21 -2.42545 -0.00175 0.00000 -0.12227 -0.12194 -2.54739 D22 1.83375 -0.00104 0.00000 -0.10884 -0.10873 1.72502 D23 1.34793 0.00061 0.00000 -0.03791 -0.03838 1.30955 D24 -0.80617 -0.00060 0.00000 -0.06584 -0.06598 -0.87215 D25 -2.83015 0.00011 0.00000 -0.05242 -0.05278 -2.88293 D26 -3.07444 -0.00021 0.00000 -0.05395 -0.05421 -3.12865 D27 1.05465 -0.00141 0.00000 -0.08189 -0.08182 0.97284 D28 -0.96932 -0.00070 0.00000 -0.06846 -0.06861 -1.03794 D29 1.16750 0.00059 0.00000 -0.01189 -0.01200 1.15550 D30 -1.72352 -0.00001 0.00000 -0.03401 -0.03397 -1.75750 D31 2.99829 0.00019 0.00000 -0.02467 -0.02491 2.97338 D32 0.10726 -0.00040 0.00000 -0.04679 -0.04688 0.06038 D33 -0.65039 0.00031 0.00000 0.02681 0.02710 -0.62329 D34 2.74177 -0.00029 0.00000 0.00469 0.00512 2.74689 D35 -0.66072 0.00039 0.00000 -0.04455 -0.04408 -0.70480 D36 1.56969 -0.00002 0.00000 -0.04985 -0.04968 1.52001 D37 -2.65722 -0.00001 0.00000 -0.04102 -0.04082 -2.69804 D38 -2.77228 -0.00064 0.00000 -0.05121 -0.05089 -2.82317 D39 -0.54188 -0.00106 0.00000 -0.05651 -0.05649 -0.59837 D40 1.51440 -0.00104 0.00000 -0.04768 -0.04763 1.46677 D41 1.42248 -0.00046 0.00000 -0.04034 -0.04011 1.38237 D42 -2.63030 -0.00088 0.00000 -0.04564 -0.04571 -2.67601 D43 -0.57402 -0.00086 0.00000 -0.03681 -0.03685 -0.61087 D44 3.01665 -0.00115 0.00000 -0.07817 -0.07855 2.93809 D45 -1.23277 -0.00049 0.00000 -0.08080 -0.08094 -1.31372 D46 0.83908 -0.00109 0.00000 -0.08941 -0.08956 0.74952 D47 1.21025 -0.00051 0.00000 -0.04656 -0.04616 1.16409 D48 -3.03917 0.00015 0.00000 -0.04919 -0.04855 -3.08772 D49 -0.96732 -0.00044 0.00000 -0.05779 -0.05717 -1.02448 D50 -0.62406 -0.00057 0.00000 -0.02361 -0.02379 -0.64784 D51 1.40971 0.00008 0.00000 -0.02624 -0.02617 1.38353 D52 -2.80163 -0.00051 0.00000 -0.03485 -0.03479 -2.83642 D53 -0.38351 0.00181 0.00000 0.05652 0.05647 -0.32704 D54 -2.17428 0.00302 0.00000 0.10311 0.10356 -2.07073 D55 1.60623 0.00202 0.00000 0.02674 0.02683 1.63306 D56 1.37522 0.00157 0.00000 0.11860 0.11791 1.49313 D57 -0.41555 0.00278 0.00000 0.16519 0.16499 -0.25056 D58 -2.91822 0.00177 0.00000 0.08883 0.08827 -2.82995 D59 -2.11321 0.00078 0.00000 0.04996 0.04967 -2.06354 D60 2.37921 0.00199 0.00000 0.09655 0.09675 2.47596 D61 -0.12346 0.00098 0.00000 0.02019 0.02003 -0.10343 D62 -1.66192 -0.00099 0.00000 -0.07056 -0.07008 -1.73200 D63 1.48931 -0.00024 0.00000 -0.08044 -0.07987 1.40944 D64 2.99053 -0.00225 0.00000 -0.10123 -0.10150 2.88903 D65 -0.14142 -0.00150 0.00000 -0.11111 -0.11129 -0.25271 D66 0.16972 -0.00133 0.00000 -0.03645 -0.03653 0.13318 D67 -2.96223 -0.00058 0.00000 -0.04633 -0.04633 -3.00856 D68 2.05061 0.00010 0.00000 -0.02287 -0.02365 2.02695 D69 -1.07215 -0.00018 0.00000 -0.02574 -0.02630 -1.09845 D70 0.03355 -0.00038 0.00000 0.00346 0.00366 0.03721 D71 -3.08921 -0.00065 0.00000 0.00059 0.00101 -3.08819 D72 -2.53567 -0.00112 0.00000 -0.06074 -0.06126 -2.59693 D73 0.62476 -0.00139 0.00000 -0.06361 -0.06390 0.56085 D74 -0.36432 0.00070 0.00000 0.11230 0.11245 -0.25187 D75 1.79100 0.00110 0.00000 0.13175 0.13171 1.92271 D76 -2.45526 0.00128 0.00000 0.13158 0.13170 -2.32356 D77 -2.53977 0.00008 0.00000 0.09934 0.09961 -2.44015 D78 -0.38445 0.00047 0.00000 0.11880 0.11888 -0.26557 D79 1.65248 0.00065 0.00000 0.11862 0.11887 1.77135 D80 1.67217 0.00024 0.00000 0.10847 0.10843 1.78061 D81 -2.45570 0.00064 0.00000 0.12793 0.12770 -2.32799 D82 -0.41877 0.00082 0.00000 0.12775 0.12769 -0.29108 D83 -0.14854 0.00143 0.00000 0.03909 0.03921 -0.10934 D84 2.98468 0.00075 0.00000 0.04728 0.04771 3.03240 D85 0.07554 -0.00064 0.00000 -0.02692 -0.02714 0.04841 D86 -3.08315 -0.00035 0.00000 -0.02380 -0.02429 -3.10743 Item Value Threshold Converged? Maximum Force 0.011665 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.266252 0.001800 NO RMS Displacement 0.053995 0.001200 NO Predicted change in Energy=-4.352083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738885 0.703178 -0.130579 2 6 0 -1.422603 0.554461 0.224997 3 6 0 -2.502172 3.048523 0.131391 4 6 0 -3.280538 1.972650 -0.208809 5 1 0 -3.269386 -0.129238 -0.550451 6 1 0 -4.208950 2.123895 -0.724070 7 6 0 -0.755835 1.512747 -1.736932 8 1 0 -1.320738 0.826322 -2.316378 9 6 0 -1.015394 2.851500 -1.573484 10 1 0 -1.680046 3.441922 -2.158314 11 1 0 -2.854559 4.041259 -0.071342 12 1 0 -0.947496 -0.404969 0.141435 13 6 0 -1.508610 2.883470 1.271076 14 1 0 -0.819272 3.713490 1.316752 15 1 0 -2.097549 2.901222 2.182173 16 6 0 -0.757941 1.524925 1.187491 17 1 0 0.275184 1.665514 0.927680 18 1 0 -0.761138 1.057970 2.166401 19 6 0 0.684243 1.277388 -1.485097 20 6 0 0.225812 3.491200 -1.069828 21 8 0 1.204443 2.484748 -1.001686 22 8 0 1.347483 0.292892 -1.634997 23 8 0 0.458715 4.613406 -0.741717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371550 0.000000 3 C 2.371772 2.719297 0.000000 4 C 1.382413 2.377261 1.370800 0.000000 5 H 1.072679 2.116453 3.339414 2.129501 0.000000 6 H 2.128793 3.335803 2.121283 1.072529 2.447352 7 C 2.677361 2.282994 2.983108 2.986771 3.228281 8 H 2.608452 2.557905 3.510774 3.097859 2.798004 9 C 3.109290 2.945632 2.270666 2.786681 3.874517 10 H 3.568412 3.752850 2.464428 2.919059 4.226631 11 H 3.340610 3.781016 1.072755 2.116483 4.218373 12 H 2.123925 1.073878 3.787311 3.349452 2.438424 13 C 2.869126 2.554596 1.520951 2.481810 3.936331 14 H 3.852487 3.396381 2.163195 3.378711 4.925044 15 H 3.254462 3.129437 2.095501 2.824624 4.245482 16 C 2.517283 1.519859 2.545395 2.917808 3.473335 17 H 3.336257 2.147250 3.203201 3.745544 4.239102 18 H 3.051799 2.111896 3.336879 3.581290 3.883562 19 C 3.725887 2.808175 3.987880 4.222770 4.299226 20 C 4.176683 3.608086 3.013434 3.916866 5.059025 21 O 4.413916 3.483121 3.916720 4.583225 5.201124 22 O 4.373787 3.346846 5.053066 5.125835 4.761294 23 O 5.088026 4.577000 3.460929 4.608644 6.035561 6 7 8 9 10 6 H 0.000000 7 C 3.650123 0.000000 8 H 3.544137 1.061156 0.000000 9 C 3.383742 1.373444 2.178641 0.000000 10 H 3.192116 2.180239 2.644891 1.064136 0.000000 11 H 2.436538 3.684048 4.210537 2.656028 2.468631 12 H 4.216792 2.691214 2.774208 3.681053 4.541370 13 C 3.442295 3.390231 4.139684 2.887179 3.478790 14 H 4.263998 3.764609 4.667638 3.022408 3.590371 15 H 3.675390 4.368918 5.014539 3.908771 4.393915 16 C 3.990274 2.924450 3.616889 3.073934 3.964791 17 H 4.800609 2.861206 3.711486 3.054174 4.062255 18 H 4.623681 3.929741 4.523508 4.155494 5.023025 19 C 5.023850 1.480756 2.216853 2.318277 3.275406 20 C 4.653620 2.307149 3.323745 1.484411 2.195341 21 O 5.432505 2.308260 3.294743 2.321452 3.251807 22 O 5.920837 2.433595 2.805037 3.483310 4.399566 23 O 5.290092 3.475582 4.470796 2.443183 2.820181 11 12 13 14 15 11 H 0.000000 12 H 4.842635 0.000000 13 C 2.225790 3.522040 0.000000 14 H 2.485282 4.284800 1.079910 0.000000 15 H 2.636490 4.051929 1.085017 1.744341 0.000000 16 C 3.508904 2.203328 1.554391 2.193236 2.162899 17 H 4.054319 2.529827 2.187066 2.354446 2.954757 18 H 4.276671 2.505077 2.166280 2.788739 2.276800 19 C 4.707526 2.852806 3.870993 4.005684 4.880990 20 C 3.284543 4.245461 2.976136 2.614838 4.039999 21 O 4.445646 3.779951 3.561612 3.313666 4.605818 22 O 5.844009 2.984903 4.828418 5.010803 5.765624 23 O 3.428489 5.285969 3.303692 2.584646 4.244431 16 17 18 19 20 16 C 0.000000 17 H 1.074531 0.000000 18 H 1.084583 1.725544 0.000000 19 C 3.046949 2.477794 3.933282 0.000000 20 C 3.151111 2.706586 4.167476 2.298602 0.000000 21 O 3.092687 2.292841 3.991989 1.400718 1.405457 22 O 3.730571 3.098586 4.413871 1.196491 3.436094 23 O 3.839376 3.392733 4.752506 3.425272 1.192160 21 22 23 21 O 0.000000 22 O 2.285996 0.000000 23 O 2.270436 4.500523 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 -2.047538 -1.283136 -0.363652 2 6 0 -1.029360 -1.404961 0.547184 3 6 0 -1.749268 1.069420 -0.321004 4 6 0 -2.393779 -0.028427 -0.829364 5 1 0 -2.414423 -2.157527 -0.865125 6 1 0 -2.994421 0.063735 -1.713136 7 6 0 0.493736 -0.765531 -1.028687 8 1 0 0.176787 -1.518761 -1.705623 9 6 0 0.303163 0.587827 -1.164519 10 1 0 0.006619 1.098087 -2.050004 11 1 0 -1.895222 2.027909 -0.780133 12 1 0 -0.647283 -2.375989 0.800829 13 6 0 -1.359428 1.055678 1.149073 14 1 0 -0.689206 1.868313 1.387051 15 1 0 -2.278792 1.222134 1.700730 16 6 0 -0.763275 -0.315750 1.573240 17 1 0 0.289069 -0.237668 1.775946 18 1 0 -1.226041 -0.630757 2.502185 19 6 0 1.660466 -0.991165 -0.145246 20 6 0 1.256784 1.269120 -0.253518 21 8 0 2.022445 0.263590 0.361284 22 8 0 2.238070 -2.000908 0.134724 23 8 0 1.419974 2.422576 -0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2158076 0.8771773 0.6705276 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 821.1451874316 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= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.019149 -0.002521 0.018202 Ang= -3.04 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) = -605.600228929 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 0.005012212 -0.012911624 0.002912019 2 6 -0.001387208 -0.001123319 0.001668587 3 6 0.000342535 -0.000093989 0.001924430 4 6 -0.003950286 0.014314629 -0.002066800 5 1 -0.000274152 -0.000289913 -0.000538357 6 1 -0.000472705 -0.000325931 -0.000442867 7 6 0.002347212 0.002930967 0.004597236 8 1 0.002156218 -0.000211999 -0.003166501 9 6 -0.000382201 0.000203046 -0.004790448 10 1 -0.003837961 -0.000879805 0.002444006 11 1 0.000251998 0.000845115 0.001222384 12 1 -0.000176125 -0.000240633 -0.002270552 13 6 -0.001056816 0.000192903 -0.000772768 14 1 -0.000035959 -0.000525130 -0.001043290 15 1 0.000600435 0.000733272 0.000494957 16 6 0.000010789 -0.000353032 -0.001228080 17 1 0.002184975 0.001013803 0.000687630 18 1 -0.001427872 -0.000149052 -0.000161481 19 6 0.002823125 -0.006301139 -0.001137483 20 6 0.003835367 -0.001995246 0.001499791 21 8 -0.002052347 -0.002635628 -0.001359457 22 8 -0.003376559 0.010044563 0.003307187 23 8 -0.001134675 -0.002241858 -0.001780143 ------------------------------------------------------------------- Cartesian Forces: Max 0.014314629 RMS 0.003335885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012928442 RMS 0.001650295 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 --- -0.12963 -0.00421 0.00388 0.00700 0.00965 Eigenvalues --- 0.01477 0.01749 0.01803 0.02199 0.02366 Eigenvalues --- 0.02559 0.02811 0.02975 0.03116 0.03519 Eigenvalues --- 0.03729 0.04258 0.04405 0.04498 0.04730 Eigenvalues --- 0.05216 0.05327 0.05644 0.06149 0.06769 Eigenvalues --- 0.07308 0.08294 0.09241 0.09551 0.09796 Eigenvalues --- 0.09990 0.10720 0.11526 0.11693 0.13004 Eigenvalues --- 0.14599 0.17004 0.17176 0.20572 0.21401 Eigenvalues --- 0.22893 0.24993 0.26959 0.28123 0.29025 Eigenvalues --- 0.29240 0.29575 0.29740 0.30051 0.30090 Eigenvalues --- 0.30137 0.30222 0.30427 0.30505 0.30907 Eigenvalues --- 0.31792 0.35032 0.35737 0.36529 0.42251 Eigenvalues --- 0.51245 0.66136 0.71440 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.61447 0.44900 0.21203 -0.20407 0.16836 R1 R25 D58 R7 D73 1 -0.12504 0.12392 -0.12035 -0.11763 -0.11061 RFO step: Lambda0=2.837800875D-04 Lambda=-9.47022445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.11759112 RMS(Int)= 0.00537284 Iteration 2 RMS(Cart)= 0.00694562 RMS(Int)= 0.00158269 Iteration 3 RMS(Cart)= 0.00001644 RMS(Int)= 0.00158264 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59185 -0.00076 0.00000 0.00124 0.00218 2.59404 R2 2.61238 0.01293 0.00000 0.13366 0.13367 2.74605 R3 2.02707 0.00057 0.00000 0.00320 0.00320 2.03027 R4 4.31423 0.00058 0.00000 -0.05507 -0.05483 4.25940 R5 2.02934 0.00031 0.00000 0.00369 0.00369 2.03303 R6 2.87212 0.00094 0.00000 0.00036 -0.00074 2.87137 R7 2.59044 -0.00111 0.00000 0.00177 0.00083 2.59127 R8 4.29094 0.00015 0.00000 -0.14241 -0.14333 4.14761 R9 2.02721 0.00047 0.00000 0.00578 0.00578 2.03300 R10 2.87418 -0.00115 0.00000 -0.00906 -0.00748 2.86670 R11 2.02679 0.00058 0.00000 0.00353 0.00353 2.03032 R12 2.00529 0.00072 0.00000 0.01088 0.01088 2.01617 R13 2.59543 -0.00055 0.00000 0.00078 -0.00023 2.59521 R14 2.79822 -0.00052 0.00000 -0.00831 -0.00780 2.79042 R15 2.01093 0.00057 0.00000 0.00259 0.00259 2.01352 R16 2.80513 -0.00012 0.00000 0.01557 0.01472 2.81985 R17 2.04073 -0.00047 0.00000 0.00270 0.00270 2.04343 R18 2.05038 0.00010 0.00000 -0.00124 -0.00124 2.04914 R19 2.93737 0.00121 0.00000 0.00526 0.00607 2.94345 R20 2.03057 0.00207 0.00000 0.01265 0.01265 2.04322 R21 2.04957 -0.00008 0.00000 -0.00068 -0.00068 2.04889 R22 2.64697 -0.00483 0.00000 -0.02585 -0.02500 2.62197 R23 2.26104 -0.01055 0.00000 -0.02840 -0.02840 2.23264 R24 2.65593 -0.00282 0.00000 -0.06644 -0.06633 2.58959 R25 2.25286 -0.00282 0.00000 -0.02381 -0.02381 2.22904 A1 2.08320 -0.00162 0.00000 -0.02666 -0.02666 2.05654 A2 2.08514 0.00087 0.00000 0.03810 0.03732 2.12245 A3 2.09058 0.00062 0.00000 -0.02144 -0.02196 2.06862 A4 1.58278 0.00102 0.00000 0.04339 0.04302 1.62580 A5 2.09589 -0.00048 0.00000 -0.00237 -0.00270 2.09319 A6 2.11138 -0.00021 0.00000 -0.01239 -0.01259 2.09879 A7 1.75070 -0.00023 0.00000 -0.03673 -0.03466 1.71603 A8 1.71982 -0.00152 0.00000 -0.00267 -0.00488 1.71494 A9 2.01116 0.00093 0.00000 0.01223 0.01307 2.02424 A10 1.68842 -0.00035 0.00000 -0.01362 -0.01481 1.67361 A11 2.08620 -0.00026 0.00000 0.00220 0.00233 2.08852 A12 2.06204 0.00065 0.00000 0.00348 0.00365 2.06569 A13 1.72489 0.00095 0.00000 -0.00324 -0.00050 1.72439 A14 1.69659 -0.00095 0.00000 0.03762 0.03558 1.73217 A15 2.04499 -0.00024 0.00000 -0.01460 -0.01484 2.03015 A16 2.07625 -0.00077 0.00000 -0.01065 -0.01226 2.06399 A17 2.08961 -0.00005 0.00000 -0.02276 -0.02231 2.06730 A18 2.09448 0.00081 0.00000 0.02775 0.02839 2.12287 A19 1.61307 0.00054 0.00000 0.01255 0.01298 1.62605 A20 1.82522 -0.00005 0.00000 0.02308 0.01669 1.84191 A21 1.64202 -0.00049 0.00000 0.01029 0.01577 1.65779 A22 2.20794 0.00010 0.00000 -0.00603 -0.00408 2.20386 A23 2.10340 -0.00045 0.00000 -0.01293 -0.01362 2.08977 A24 1.89493 0.00029 0.00000 -0.00063 -0.00271 1.89222 A25 1.87305 0.00207 0.00000 0.05008 0.04385 1.91690 A26 1.52631 -0.00149 0.00000 0.00310 0.00723 1.53354 A27 1.82901 -0.00051 0.00000 -0.08269 -0.08185 1.74716 A28 2.20614 0.00101 0.00000 0.00493 0.00436 2.21050 A29 1.87802 -0.00227 0.00000 -0.01965 -0.01819 1.85984 A30 2.05966 0.00141 0.00000 0.02892 0.02823 2.08789 A31 1.94472 -0.00032 0.00000 -0.00786 -0.00700 1.93772 A32 1.84716 -0.00010 0.00000 0.00648 0.00616 1.85332 A33 1.94984 0.00074 0.00000 0.01375 0.01279 1.96262 A34 1.87380 0.00009 0.00000 -0.01140 -0.01154 1.86226 A35 1.94525 -0.00065 0.00000 -0.00102 -0.00208 1.94318 A36 1.89820 0.00025 0.00000 -0.00048 0.00108 1.89928 A37 1.96160 0.00135 0.00000 0.01612 0.01312 1.97472 A38 1.92932 0.00039 0.00000 0.01660 0.01718 1.94649 A39 1.87065 -0.00070 0.00000 -0.01652 -0.01510 1.85555 A40 1.94225 -0.00132 0.00000 -0.01277 -0.01266 1.92959 A41 1.90322 -0.00016 0.00000 -0.01186 -0.01038 1.89284 A42 1.85188 0.00040 0.00000 0.00719 0.00671 1.85858 A43 1.85758 0.00056 0.00000 0.00249 0.00260 1.86018 A44 2.27650 0.00347 0.00000 0.06511 0.06500 2.34150 A45 2.14911 -0.00403 0.00000 -0.06760 -0.06772 2.08138 A46 1.86510 0.00138 0.00000 0.01344 0.01157 1.87667 A47 2.29481 -0.00167 0.00000 -0.03151 -0.03057 2.26424 A48 2.12317 0.00029 0.00000 0.01794 0.01883 2.14199 A49 1.91976 0.00009 0.00000 0.00896 0.00882 1.92858 D1 -1.18799 0.00084 0.00000 0.02589 0.02911 -1.15888 D2 -2.97420 0.00056 0.00000 0.04312 0.04423 -2.92997 D3 0.56417 -0.00034 0.00000 0.04782 0.04773 0.61190 D4 1.71825 0.00032 0.00000 -0.02478 -0.02320 1.69505 D5 -0.06796 0.00004 0.00000 -0.00754 -0.00808 -0.07604 D6 -2.81277 -0.00086 0.00000 -0.00285 -0.00458 -2.81735 D7 -0.05166 -0.00042 0.00000 0.01424 0.01402 -0.03763 D8 2.86199 -0.00033 0.00000 -0.00991 -0.01017 2.85182 D9 -2.95715 0.00007 0.00000 0.05694 0.05652 -2.90063 D10 -0.04350 0.00016 0.00000 0.03280 0.03233 -0.01117 D11 -0.94790 -0.00055 0.00000 -0.14965 -0.14862 -1.09652 D12 1.29962 -0.00026 0.00000 -0.14539 -0.14332 1.15630 D13 -3.05684 -0.00011 0.00000 -0.13893 -0.13808 3.08827 D14 1.16010 -0.00084 0.00000 -0.14707 -0.14705 1.01305 D15 -2.87557 -0.00055 0.00000 -0.14282 -0.14176 -3.01732 D16 -0.94884 -0.00040 0.00000 -0.13636 -0.13651 -1.08535 D17 -3.06818 -0.00036 0.00000 -0.14472 -0.14346 3.07154 D18 -0.82066 -0.00007 0.00000 -0.14047 -0.13817 -0.95883 D19 1.10607 0.00008 0.00000 -0.13401 -0.13292 0.97315 D20 -0.36569 -0.00047 0.00000 -0.11120 -0.11148 -0.47717 D21 -2.54739 -0.00003 0.00000 -0.11916 -0.11820 -2.66559 D22 1.72502 -0.00032 0.00000 -0.12705 -0.12645 1.59857 D23 1.30955 -0.00024 0.00000 -0.06405 -0.06640 1.24315 D24 -0.87215 0.00019 0.00000 -0.07201 -0.07312 -0.94527 D25 -2.88293 -0.00009 0.00000 -0.07990 -0.08137 -2.96430 D26 -3.12865 -0.00104 0.00000 -0.10390 -0.10500 3.04954 D27 0.97284 -0.00061 0.00000 -0.11186 -0.11172 0.86112 D28 -1.03794 -0.00089 0.00000 -0.11975 -0.11997 -1.15791 D29 1.15550 -0.00064 0.00000 0.01764 0.01459 1.17010 D30 -1.75750 -0.00061 0.00000 0.04860 0.04656 -1.71093 D31 2.97338 0.00020 0.00000 0.00604 0.00552 2.97890 D32 0.06038 0.00022 0.00000 0.03701 0.03749 0.09787 D33 -0.62329 0.00052 0.00000 -0.01895 -0.01899 -0.64228 D34 2.74689 0.00054 0.00000 0.01201 0.01298 2.75988 D35 -0.70480 -0.00186 0.00000 -0.17467 -0.17501 -0.87980 D36 1.52001 -0.00094 0.00000 -0.15916 -0.15825 1.36176 D37 -2.69804 0.00006 0.00000 -0.13586 -0.13377 -2.83181 D38 -2.82317 -0.00172 0.00000 -0.17274 -0.17362 -2.99679 D39 -0.59837 -0.00081 0.00000 -0.15723 -0.15686 -0.75522 D40 1.46677 0.00019 0.00000 -0.13393 -0.13238 1.33439 D41 1.38237 -0.00146 0.00000 -0.16617 -0.16716 1.21522 D42 -2.67601 -0.00055 0.00000 -0.15066 -0.15040 -2.82640 D43 -0.61087 0.00045 0.00000 -0.12736 -0.12592 -0.73679 D44 2.93809 -0.00044 0.00000 -0.02954 -0.02997 2.90813 D45 -1.31372 -0.00055 0.00000 -0.04337 -0.04371 -1.35742 D46 0.74952 0.00009 0.00000 -0.03267 -0.03159 0.71793 D47 1.16409 0.00036 0.00000 -0.03611 -0.03426 1.12983 D48 -3.08772 0.00025 0.00000 -0.04995 -0.04800 -3.13572 D49 -1.02448 0.00089 0.00000 -0.03924 -0.03588 -1.06037 D50 -0.64784 -0.00015 0.00000 -0.04969 -0.04938 -0.69722 D51 1.38353 -0.00025 0.00000 -0.06352 -0.06312 1.32042 D52 -2.83642 0.00039 0.00000 -0.05282 -0.05100 -2.88741 D53 -0.32704 0.00090 0.00000 0.16589 0.17073 -0.15631 D54 -2.07073 0.00076 0.00000 0.11939 0.12285 -1.94788 D55 1.63306 0.00023 0.00000 0.08533 0.08802 1.72108 D56 1.49313 0.00162 0.00000 0.19892 0.20001 1.69314 D57 -0.25056 0.00148 0.00000 0.15243 0.15214 -0.09842 D58 -2.82995 0.00095 0.00000 0.11836 0.11730 -2.71265 D59 -2.06354 0.00137 0.00000 0.14588 0.14771 -1.91583 D60 2.47596 0.00122 0.00000 0.09939 0.09983 2.57579 D61 -0.10343 0.00069 0.00000 0.06532 0.06500 -0.03844 D62 -1.73200 -0.00016 0.00000 -0.06449 -0.06110 -1.79310 D63 1.40944 -0.00032 0.00000 -0.08159 -0.07868 1.33076 D64 2.88903 -0.00044 0.00000 -0.08367 -0.08365 2.80538 D65 -0.25271 -0.00061 0.00000 -0.10077 -0.10123 -0.35394 D66 0.13318 -0.00034 0.00000 -0.03608 -0.03780 0.09539 D67 -3.00856 -0.00051 0.00000 -0.05318 -0.05538 -3.06394 D68 2.02695 0.00058 0.00000 -0.06007 -0.06329 1.96367 D69 -1.09845 0.00052 0.00000 -0.05126 -0.05390 -1.15235 D70 0.03721 -0.00055 0.00000 -0.06996 -0.06952 -0.03231 D71 -3.08819 -0.00062 0.00000 -0.06116 -0.06013 3.13486 D72 -2.59693 -0.00102 0.00000 -0.09349 -0.09394 -2.69086 D73 0.56085 -0.00108 0.00000 -0.08469 -0.08454 0.47631 D74 -0.25187 -0.00008 0.00000 0.08780 0.08873 -0.16315 D75 1.92271 0.00044 0.00000 0.11211 0.11163 2.03434 D76 -2.32356 0.00007 0.00000 0.10622 0.10634 -2.21721 D77 -2.44015 0.00027 0.00000 0.08845 0.08979 -2.35037 D78 -0.26557 0.00079 0.00000 0.11277 0.11269 -0.15288 D79 1.77135 0.00041 0.00000 0.10688 0.10740 1.87875 D80 1.78061 0.00039 0.00000 0.10336 0.10449 1.88509 D81 -2.32799 0.00091 0.00000 0.12767 0.12739 -2.20060 D82 -0.29108 0.00053 0.00000 0.12178 0.12211 -0.16897 D83 -0.10934 0.00006 0.00000 -0.00982 -0.00844 -0.11778 D84 3.03240 0.00022 0.00000 0.00571 0.00600 3.03840 D85 0.04841 0.00029 0.00000 0.04769 0.04690 0.09530 D86 -3.10743 0.00033 0.00000 0.03939 0.03776 -3.06967 Item Value Threshold Converged? Maximum Force 0.012928 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.495837 0.001800 NO RMS Displacement 0.117218 0.001200 NO Predicted change in Energy=-8.818061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779844 0.693919 -0.135415 2 6 0 -1.458949 0.502947 0.185662 3 6 0 -2.411239 3.075416 0.131632 4 6 0 -3.275100 2.059115 -0.186448 5 1 0 -3.366176 -0.081933 -0.592077 6 1 0 -4.206120 2.247365 -0.688538 7 6 0 -0.728163 1.483862 -1.707530 8 1 0 -1.183526 0.749851 -2.333767 9 6 0 -1.094685 2.803259 -1.603262 10 1 0 -1.828085 3.307857 -2.188765 11 1 0 -2.703180 4.096231 -0.041824 12 1 0 -1.006606 -0.463003 0.045160 13 6 0 -1.403246 2.843415 1.241314 14 1 0 -0.641373 3.610775 1.240008 15 1 0 -1.949200 2.947964 2.172356 16 6 0 -0.773787 1.419775 1.185039 17 1 0 0.289992 1.481969 1.001854 18 1 0 -0.891983 0.953644 2.156788 19 6 0 0.704043 1.369241 -1.366828 20 6 0 0.112683 3.544329 -1.134490 21 8 0 1.112838 2.626659 -0.946225 22 8 0 1.482903 0.480872 -1.372612 23 8 0 0.253573 4.694944 -0.916323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372706 0.000000 3 C 2.424605 2.743606 0.000000 4 C 1.453150 2.420440 1.371239 0.000000 5 H 1.074371 2.141139 3.377057 2.181036 0.000000 6 H 2.180230 3.369594 2.140080 1.074398 2.477991 7 C 2.702767 2.253979 2.957754 3.021837 3.264209 8 H 2.717372 2.546437 3.604680 3.271060 2.913642 9 C 3.073052 2.936729 2.194821 2.704685 3.808740 10 H 3.457565 3.693465 2.403817 2.768119 4.050408 11 H 3.404462 3.809403 1.075816 2.120814 4.266075 12 H 2.124958 1.075832 3.808002 3.400116 2.473632 13 C 2.900127 2.568131 1.516994 2.481424 3.971407 14 H 3.869482 3.382111 2.155814 3.373269 4.941374 15 H 3.331140 3.188324 2.096254 2.848160 4.339376 16 C 2.508930 1.519466 2.555791 2.923406 3.483354 17 H 3.367239 2.164128 3.254691 3.801979 4.284154 18 H 2.980884 2.099980 3.303228 3.520237 3.840613 19 C 3.756315 2.799862 3.855048 4.207470 4.390082 20 C 4.182068 3.669174 2.862364 3.818601 5.054349 21 O 4.421070 3.522132 3.712449 4.489250 5.246280 22 O 4.443765 3.329144 4.915155 5.151352 4.943637 23 O 5.081302 4.660466 3.289727 4.464509 6.002188 6 7 8 9 10 6 H 0.000000 7 C 3.703710 0.000000 8 H 3.753052 1.066911 0.000000 9 C 3.290405 1.373324 2.181287 0.000000 10 H 3.005058 2.183660 2.641945 1.065508 0.000000 11 H 2.468882 3.674200 4.331352 2.587880 2.448812 12 H 4.256912 2.634338 2.676118 3.659716 4.459218 13 C 3.454809 3.316595 4.148793 2.861544 3.487354 14 H 4.276166 3.635832 4.609846 2.990277 3.640952 15 H 3.710693 4.322967 5.071794 3.873813 4.377621 16 C 3.997013 2.893639 3.605368 3.129158 4.007362 17 H 4.863978 2.894375 3.719357 3.232611 4.242660 18 H 4.555557 3.903962 4.504621 4.195252 5.030152 19 C 5.033972 1.476627 2.209418 2.312516 3.293247 20 C 4.531341 2.298025 3.305681 1.492202 2.221259 21 O 5.338687 2.296705 3.274289 2.309987 3.264500 22 O 5.996118 2.450912 2.847105 3.477160 4.429513 23 O 5.092287 3.449762 4.431495 2.422427 2.806495 11 12 13 14 15 11 H 0.000000 12 H 4.865444 0.000000 13 C 2.214908 3.538433 0.000000 14 H 2.475845 4.261071 1.081339 0.000000 15 H 2.605685 4.128939 1.084359 1.737528 0.000000 16 C 3.520109 2.213229 1.557606 2.195686 2.166045 17 H 4.108858 2.525736 2.185849 2.335803 2.921164 18 H 4.241483 2.545388 2.161184 2.821991 2.257269 19 C 4.560842 2.877003 3.662821 3.691912 4.696582 20 C 3.070440 4.324707 2.904095 2.492240 3.942365 21 O 4.188027 3.875680 3.341106 2.970750 4.382335 22 O 5.689034 3.016393 4.554566 4.597241 5.516581 23 O 3.140954 5.396009 3.290685 2.574124 4.176612 16 17 18 19 20 16 C 0.000000 17 H 1.081226 0.000000 18 H 1.084225 1.734953 0.000000 19 C 2.949332 2.407239 3.890487 0.000000 20 C 3.267992 2.974683 4.307379 2.265986 0.000000 21 O 3.091635 2.404663 4.055486 1.387487 1.370354 22 O 3.537762 2.839598 4.280217 1.181463 3.364368 23 O 4.024664 3.742184 4.975302 3.386174 1.179560 21 22 23 21 O 0.000000 22 O 2.218819 0.000000 23 O 2.239873 4.413371 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 -2.178668 -1.084574 -0.503636 2 6 0 -1.152278 -1.453657 0.329804 3 6 0 -1.557153 1.224858 -0.104947 4 6 0 -2.375400 0.333855 -0.750612 5 1 0 -2.651155 -1.790267 -1.161683 6 1 0 -2.978474 0.628455 -1.589566 7 6 0 0.433644 -0.724984 -1.096488 8 1 0 0.154441 -1.420814 -1.855544 9 6 0 0.282306 0.638960 -1.149147 10 1 0 -0.056482 1.209624 -1.982737 11 1 0 -1.579106 2.264431 -0.380962 12 1 0 -0.850067 -2.484685 0.385159 13 6 0 -1.137605 0.915951 1.319772 14 1 0 -0.323654 1.555779 1.631862 15 1 0 -1.987269 1.164866 1.945829 16 6 0 -0.786587 -0.587824 1.523697 17 1 0 0.254555 -0.701637 1.792247 18 1 0 -1.363318 -0.964345 2.361049 19 6 0 1.564974 -1.034521 -0.199434 20 6 0 1.302644 1.216075 -0.225828 21 8 0 1.972807 0.170744 0.353857 22 8 0 2.119391 -2.030050 0.112656 23 8 0 1.533459 2.343527 0.032894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225332 0.8984452 0.6878188 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 826.2388436472 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= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998328 -0.047851 -0.007074 0.031647 Ang= -6.63 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) = -605.598414325 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 -0.012301528 0.041056600 -0.001274521 2 6 -0.004974395 -0.000055625 -0.002806536 3 6 -0.003228486 -0.002329981 0.000758253 4 6 0.012685575 -0.040471046 0.001858546 5 1 0.001797214 0.000193319 0.001430768 6 1 0.001285873 0.000616039 0.000925642 7 6 -0.002271564 -0.008884471 -0.002413228 8 1 0.001515772 0.001423156 0.001953218 9 6 0.003196879 0.003071008 -0.002528515 10 1 0.002421390 -0.000900510 -0.000610886 11 1 0.000916162 -0.001068935 0.000188937 12 1 -0.000406564 0.000995065 0.000576600 13 6 0.001435659 0.000466317 0.000445897 14 1 -0.001057110 -0.001004074 -0.000253041 15 1 0.000072194 -0.000015262 0.000137698 16 6 0.003249892 0.000593065 0.000674227 17 1 -0.002450763 -0.001428907 0.001309261 18 1 0.000144445 -0.000232084 0.000003353 19 6 -0.001114200 0.009444622 0.001247844 20 6 -0.015397274 -0.009598732 -0.005518616 21 8 0.005726130 0.004560438 0.003396219 22 8 0.004848690 -0.023546884 -0.004068678 23 8 0.003906009 0.027116881 0.004567559 ------------------------------------------------------------------- Cartesian Forces: Max 0.041056600 RMS 0.009121909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037904891 RMS 0.004946740 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 --- -0.13066 -0.00525 0.00386 0.00716 0.00966 Eigenvalues --- 0.01479 0.01755 0.01809 0.02219 0.02373 Eigenvalues --- 0.02599 0.02829 0.03004 0.03159 0.03534 Eigenvalues --- 0.03736 0.04262 0.04432 0.04512 0.04742 Eigenvalues --- 0.05198 0.05334 0.05645 0.06169 0.06801 Eigenvalues --- 0.07489 0.08422 0.09310 0.09739 0.09986 Eigenvalues --- 0.10121 0.10753 0.11615 0.11729 0.13057 Eigenvalues --- 0.14787 0.17065 0.17183 0.20823 0.21806 Eigenvalues --- 0.23765 0.25920 0.27047 0.28266 0.29040 Eigenvalues --- 0.29274 0.29630 0.29758 0.30058 0.30100 Eigenvalues --- 0.30144 0.30224 0.30440 0.30569 0.30931 Eigenvalues --- 0.31943 0.35017 0.35876 0.36652 0.42336 Eigenvalues --- 0.51340 0.66901 0.71790 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.61423 0.45491 0.20970 -0.20369 0.15985 R1 D58 R25 R7 D73 1 -0.12866 -0.12580 0.12210 -0.11605 -0.10794 RFO step: Lambda0=3.937502736D-04 Lambda=-1.67522952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.09675553 RMS(Int)= 0.00346847 Iteration 2 RMS(Cart)= 0.00464653 RMS(Int)= 0.00119818 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00119817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59404 -0.00116 0.00000 0.00948 0.00976 2.60380 R2 2.74605 -0.03790 0.00000 -0.15571 -0.15456 2.59150 R3 2.03027 -0.00173 0.00000 -0.00283 -0.00283 2.02744 R4 4.25940 0.00020 0.00000 0.01724 0.01673 4.27614 R5 2.03303 -0.00114 0.00000 -0.00458 -0.00458 2.02845 R6 2.87137 -0.00059 0.00000 -0.00185 -0.00130 2.87007 R7 2.59127 0.00142 0.00000 0.00903 0.00988 2.60115 R8 4.14761 0.00258 0.00000 0.08176 0.08182 4.22943 R9 2.03300 -0.00129 0.00000 -0.00396 -0.00396 2.02903 R10 2.86670 -0.00013 0.00000 0.00044 -0.00034 2.86636 R11 2.03032 -0.00144 0.00000 -0.00242 -0.00242 2.02790 R12 2.01617 -0.00277 0.00000 -0.00958 -0.00958 2.00659 R13 2.59521 0.00274 0.00000 0.00496 0.00453 2.59974 R14 2.79042 0.00088 0.00000 0.00610 0.00575 2.79617 R15 2.01352 -0.00176 0.00000 -0.00465 -0.00465 2.00887 R16 2.81985 0.00039 0.00000 -0.02687 -0.02629 2.79357 R17 2.04343 -0.00146 0.00000 -0.00370 -0.00370 2.03974 R18 2.04914 0.00008 0.00000 0.00146 0.00146 2.05061 R19 2.94345 -0.00312 0.00000 0.00606 0.00564 2.94909 R20 2.04322 -0.00272 0.00000 -0.00656 -0.00656 2.03666 R21 2.04889 0.00009 0.00000 0.00129 0.00129 2.05018 R22 2.62197 0.01457 0.00000 0.03763 0.03710 2.65907 R23 2.23264 0.02092 0.00000 0.00691 0.00691 2.23955 R24 2.58959 0.01390 0.00000 0.06972 0.06965 2.65924 R25 2.22904 0.02776 0.00000 0.06686 0.06686 2.29590 A1 2.05654 0.00499 0.00000 0.02891 0.02773 2.08427 A2 2.12245 -0.00370 0.00000 -0.04260 -0.04221 2.08025 A3 2.06862 -0.00104 0.00000 0.01886 0.01934 2.08796 A4 1.62580 -0.00048 0.00000 0.02137 0.02041 1.64621 A5 2.09319 0.00147 0.00000 0.00336 0.00414 2.09733 A6 2.09879 -0.00055 0.00000 -0.00374 -0.00377 2.09502 A7 1.71603 -0.00158 0.00000 -0.02829 -0.02668 1.68936 A8 1.71494 0.00307 0.00000 -0.00248 -0.00338 1.71157 A9 2.02424 -0.00129 0.00000 0.00368 0.00300 2.02724 A10 1.67361 0.00047 0.00000 -0.01848 -0.02003 1.65358 A11 2.08852 0.00154 0.00000 0.01261 0.01269 2.10121 A12 2.06569 -0.00153 0.00000 0.01009 0.01015 2.07584 A13 1.72439 -0.00232 0.00000 -0.01042 -0.00897 1.71542 A14 1.73217 0.00275 0.00000 0.01530 0.01502 1.74719 A15 2.03015 -0.00041 0.00000 -0.01592 -0.01590 2.01425 A16 2.06399 0.00308 0.00000 0.00814 0.00762 2.07161 A17 2.06730 -0.00056 0.00000 0.01599 0.01603 2.08333 A18 2.12287 -0.00241 0.00000 -0.02410 -0.02380 2.09907 A19 1.62605 0.00023 0.00000 -0.01772 -0.01490 1.61115 A20 1.84191 -0.00122 0.00000 0.02658 0.02283 1.86474 A21 1.65779 0.00094 0.00000 0.00468 0.00478 1.66257 A22 2.20386 -0.00150 0.00000 0.00127 0.00029 2.20415 A23 2.08977 -0.00098 0.00000 -0.00853 -0.00892 2.08085 A24 1.89222 0.00253 0.00000 0.00142 0.00293 1.89515 A25 1.91690 -0.00457 0.00000 -0.03427 -0.03856 1.87834 A26 1.53354 0.00303 0.00000 0.05684 0.05800 1.59155 A27 1.74716 -0.00007 0.00000 -0.08413 -0.08021 1.66694 A28 2.21050 -0.00259 0.00000 -0.01463 -0.01442 2.19608 A29 1.85984 0.00548 0.00000 0.03276 0.03104 1.89088 A30 2.08789 -0.00244 0.00000 0.00768 0.00799 2.09589 A31 1.93772 0.00073 0.00000 0.00042 0.00056 1.93828 A32 1.85332 0.00046 0.00000 -0.00622 -0.00521 1.84811 A33 1.96262 -0.00210 0.00000 0.00453 0.00254 1.96517 A34 1.86226 -0.00026 0.00000 -0.01076 -0.01107 1.85119 A35 1.94318 0.00189 0.00000 0.01161 0.01207 1.95525 A36 1.89928 -0.00074 0.00000 -0.00144 -0.00075 1.89854 A37 1.97472 -0.00392 0.00000 -0.02342 -0.02378 1.95094 A38 1.94649 0.00070 0.00000 0.01839 0.01907 1.96557 A39 1.85555 0.00121 0.00000 -0.00252 -0.00316 1.85239 A40 1.92959 0.00314 0.00000 0.01233 0.01155 1.94114 A41 1.89284 -0.00010 0.00000 -0.00514 -0.00422 1.88863 A42 1.85858 -0.00097 0.00000 0.00034 0.00031 1.85889 A43 1.86018 -0.00368 0.00000 -0.00961 -0.01053 1.84965 A44 2.34150 -0.01213 0.00000 -0.09029 -0.08986 2.25164 A45 2.08138 0.01581 0.00000 0.09959 0.09982 2.18120 A46 1.87667 -0.00512 0.00000 -0.02393 -0.02335 1.85332 A47 2.26424 0.00303 0.00000 0.01450 0.01422 2.27846 A48 2.14199 0.00209 0.00000 0.00956 0.00923 2.15123 A49 1.92858 0.00083 0.00000 0.00018 0.00005 1.92863 D1 -1.15888 -0.00206 0.00000 -0.00799 -0.00619 -1.16507 D2 -2.92997 -0.00019 0.00000 0.01165 0.01198 -2.91799 D3 0.61190 0.00115 0.00000 0.00142 0.00153 0.61344 D4 1.69505 -0.00118 0.00000 0.01600 0.01693 1.71198 D5 -0.07604 0.00069 0.00000 0.03564 0.03509 -0.04095 D6 -2.81735 0.00204 0.00000 0.02540 0.02465 -2.79270 D7 -0.03763 0.00030 0.00000 0.02456 0.02490 -0.01274 D8 2.85182 0.00043 0.00000 0.02110 0.02071 2.87254 D9 -2.90063 -0.00007 0.00000 0.01180 0.01203 -2.88860 D10 -0.01117 0.00006 0.00000 0.00834 0.00785 -0.00333 D11 -1.09652 -0.00129 0.00000 -0.14547 -0.14625 -1.24277 D12 1.15630 -0.00318 0.00000 -0.14335 -0.14530 1.01100 D13 3.08827 -0.00045 0.00000 -0.13504 -0.13580 2.95247 D14 1.01305 -0.00012 0.00000 -0.14199 -0.14223 0.87082 D15 -3.01732 -0.00202 0.00000 -0.13986 -0.14127 3.12459 D16 -1.08535 0.00072 0.00000 -0.13155 -0.13178 -1.21712 D17 3.07154 -0.00110 0.00000 -0.14561 -0.14607 2.92547 D18 -0.95883 -0.00299 0.00000 -0.14348 -0.14512 -1.10395 D19 0.97315 -0.00025 0.00000 -0.13518 -0.13563 0.83752 D20 -0.47717 0.00125 0.00000 -0.04572 -0.04649 -0.52366 D21 -2.66559 -0.00043 0.00000 -0.05863 -0.05834 -2.72393 D22 1.59857 -0.00033 0.00000 -0.06704 -0.06676 1.53180 D23 1.24315 0.00244 0.00000 -0.02287 -0.02536 1.21779 D24 -0.94527 0.00076 0.00000 -0.03578 -0.03721 -0.98248 D25 -2.96430 0.00086 0.00000 -0.04419 -0.04563 -3.00993 D26 3.04954 0.00194 0.00000 -0.05558 -0.05686 2.99267 D27 0.86112 0.00026 0.00000 -0.06849 -0.06871 0.79241 D28 -1.15791 0.00036 0.00000 -0.07690 -0.07714 -1.23504 D29 1.17010 0.00211 0.00000 0.01977 0.01806 1.18815 D30 -1.71093 0.00166 0.00000 0.01708 0.01619 -1.69475 D31 2.97890 0.00005 0.00000 -0.00070 -0.00192 2.97698 D32 0.09787 -0.00040 0.00000 -0.00338 -0.00379 0.09408 D33 -0.64228 -0.00099 0.00000 0.01032 0.00997 -0.63231 D34 2.75988 -0.00144 0.00000 0.00764 0.00810 2.76798 D35 -0.87980 0.00367 0.00000 -0.12403 -0.12235 -1.00215 D36 1.36176 0.00106 0.00000 -0.12366 -0.12328 1.23849 D37 -2.83181 -0.00087 0.00000 -0.11034 -0.11187 -2.94368 D38 -2.99679 0.00246 0.00000 -0.13032 -0.12895 -3.12574 D39 -0.75522 -0.00015 0.00000 -0.12995 -0.12988 -0.88510 D40 1.33439 -0.00208 0.00000 -0.11663 -0.11847 1.21592 D41 1.21522 0.00279 0.00000 -0.11489 -0.11377 1.10145 D42 -2.82640 0.00018 0.00000 -0.11453 -0.11470 -2.94110 D43 -0.73679 -0.00175 0.00000 -0.10120 -0.10329 -0.84008 D44 2.90813 0.00015 0.00000 -0.05447 -0.05549 2.85263 D45 -1.35742 0.00047 0.00000 -0.07052 -0.07121 -1.42863 D46 0.71793 -0.00132 0.00000 -0.07367 -0.07400 0.64394 D47 1.12983 -0.00159 0.00000 -0.04463 -0.04376 1.08607 D48 -3.13572 -0.00127 0.00000 -0.06068 -0.05947 3.08799 D49 -1.06037 -0.00305 0.00000 -0.06383 -0.06226 -1.12263 D50 -0.69722 -0.00031 0.00000 -0.03634 -0.03681 -0.73404 D51 1.32042 0.00001 0.00000 -0.05239 -0.05253 1.26788 D52 -2.88741 -0.00178 0.00000 -0.05553 -0.05532 -2.94273 D53 -0.15631 0.00026 0.00000 0.14841 0.14622 -0.01009 D54 -1.94788 0.00139 0.00000 0.10804 0.10796 -1.83992 D55 1.72108 0.00081 0.00000 0.05295 0.05263 1.77371 D56 1.69314 -0.00121 0.00000 0.14777 0.14570 1.83885 D57 -0.09842 -0.00008 0.00000 0.10739 0.10744 0.00902 D58 -2.71265 -0.00065 0.00000 0.05230 0.05211 -2.66054 D59 -1.91583 -0.00119 0.00000 0.13231 0.13072 -1.78511 D60 2.57579 -0.00005 0.00000 0.09194 0.09246 2.66825 D61 -0.03844 -0.00063 0.00000 0.03685 0.03713 -0.00131 D62 -1.79310 0.00042 0.00000 -0.05834 -0.05457 -1.84767 D63 1.33076 0.00045 0.00000 -0.07933 -0.07582 1.25494 D64 2.80538 -0.00025 0.00000 -0.03919 -0.03873 2.76665 D65 -0.35394 -0.00023 0.00000 -0.06018 -0.05998 -0.41393 D66 0.09539 -0.00002 0.00000 -0.02776 -0.02757 0.06782 D67 -3.06394 0.00000 0.00000 -0.04875 -0.04882 -3.11276 D68 1.96367 -0.00249 0.00000 -0.09521 -0.09853 1.86514 D69 -1.15235 -0.00265 0.00000 -0.10109 -0.10393 -1.25628 D70 -0.03231 0.00073 0.00000 -0.03428 -0.03344 -0.06575 D71 3.13486 0.00056 0.00000 -0.04016 -0.03884 3.09601 D72 -2.69086 0.00050 0.00000 -0.07589 -0.07634 -2.76720 D73 0.47631 0.00033 0.00000 -0.08177 -0.08175 0.39456 D74 -0.16315 0.00046 0.00000 0.08662 0.08595 -0.07720 D75 2.03434 0.00087 0.00000 0.10292 0.10204 2.13638 D76 -2.21721 0.00139 0.00000 0.10722 0.10639 -2.11082 D77 -2.35037 -0.00037 0.00000 0.07348 0.07359 -2.27677 D78 -0.15288 0.00004 0.00000 0.08977 0.08968 -0.06320 D79 1.87875 0.00056 0.00000 0.09407 0.09404 1.97279 D80 1.88509 -0.00070 0.00000 0.08072 0.08054 1.96564 D81 -2.20060 -0.00029 0.00000 0.09701 0.09663 -2.10397 D82 -0.16897 0.00023 0.00000 0.10131 0.10099 -0.06798 D83 -0.11778 0.00051 0.00000 0.00542 0.00623 -0.11154 D84 3.03840 0.00079 0.00000 0.02477 0.02862 3.06702 D85 0.09530 -0.00083 0.00000 0.01692 0.01573 0.11103 D86 -3.06967 -0.00065 0.00000 0.02243 0.02078 -3.04889 Item Value Threshold Converged? Maximum Force 0.037905 0.000450 NO RMS Force 0.004947 0.000300 NO Maximum Displacement 0.398749 0.001800 NO RMS Displacement 0.096895 0.001200 NO Predicted change in Energy=-1.348926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817867 0.760485 -0.151806 2 6 0 -1.503829 0.487948 0.160524 3 6 0 -2.359371 3.058444 0.159834 4 6 0 -3.252354 2.061168 -0.160608 5 1 0 -3.414144 -0.001109 -0.616013 6 1 0 -4.184106 2.301547 -0.635618 7 6 0 -0.677525 1.480988 -1.697300 8 1 0 -1.042740 0.706876 -2.325695 9 6 0 -1.110988 2.786492 -1.677760 10 1 0 -1.879525 3.196135 -2.287358 11 1 0 -2.622420 4.089596 0.016997 12 1 0 -1.096419 -0.487639 -0.025094 13 6 0 -1.317882 2.794778 1.230583 14 1 0 -0.521368 3.521744 1.184184 15 1 0 -1.818941 2.958444 2.179092 16 6 0 -0.777413 1.331225 1.193910 17 1 0 0.292506 1.313614 1.065381 18 1 0 -0.980029 0.870796 2.155147 19 6 0 0.733606 1.445956 -1.253564 20 6 0 0.005081 3.640340 -1.218758 21 8 0 1.059555 2.766815 -0.894295 22 8 0 1.463833 0.517075 -1.161603 23 8 0 0.077110 4.846756 -1.094469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377869 0.000000 3 C 2.363885 2.709134 0.000000 4 C 1.371361 2.373919 1.376467 0.000000 5 H 1.072875 2.119313 3.327965 2.118149 0.000000 6 H 2.115551 3.332697 2.129624 1.073116 2.428055 7 C 2.736557 2.262834 2.960730 3.054142 3.294674 8 H 2.807088 2.538074 3.666230 3.376997 3.007958 9 C 3.057233 2.969330 2.238117 2.722737 3.768628 10 H 3.372456 3.669817 2.497591 2.774145 3.920564 11 H 3.339112 3.774084 1.073718 2.131403 4.214427 12 H 2.130083 1.073409 3.768813 3.341084 2.440850 13 C 2.880851 2.549719 1.516813 2.493146 3.952368 14 H 3.831883 3.349183 2.154575 3.376394 4.900955 15 H 3.355885 3.205817 2.092717 2.886862 4.372212 16 C 2.510010 1.518777 2.560310 2.914253 3.464576 17 H 3.385545 2.174237 3.301045 3.824646 4.277246 18 H 2.951585 2.097489 3.266445 3.455889 3.790048 19 C 3.781098 2.814878 3.763551 4.178626 4.438952 20 C 4.171450 3.757234 2.798170 3.771519 5.031357 21 O 4.428436 3.588428 3.589608 4.430439 5.268095 22 O 4.405893 3.248982 4.777200 5.062473 4.935670 23 O 5.095793 4.803497 3.272273 4.440375 5.993293 6 7 8 9 10 6 H 0.000000 7 C 3.754544 0.000000 8 H 3.907367 1.061844 0.000000 9 C 3.281050 1.375723 2.179285 0.000000 10 H 2.973151 2.175938 2.626422 1.063046 0.000000 11 H 2.462090 3.677807 4.407537 2.618149 2.580739 12 H 4.205486 2.616722 2.592780 3.667622 4.393323 13 C 3.455608 3.272400 4.133056 2.915704 3.585030 14 H 4.268046 3.534405 4.529301 3.013133 3.741954 15 H 3.734717 4.302571 5.095601 3.925056 4.473180 16 C 3.986760 2.896809 3.584387 3.236597 4.100216 17 H 4.889731 2.932810 3.694646 3.415258 4.416159 18 H 4.483473 3.912185 4.484278 4.286982 5.094326 19 C 5.029690 1.479668 2.202523 2.319376 3.310636 20 C 4.436408 2.314683 3.305821 1.478293 2.211553 21 O 5.270614 2.305561 3.272903 2.307696 3.280721 22 O 5.946446 2.408632 2.770206 3.470789 4.429755 23 O 4.984636 3.501610 4.461904 2.448773 2.824173 11 12 13 14 15 11 H 0.000000 12 H 4.825093 0.000000 13 C 2.202536 3.521367 0.000000 14 H 2.469656 4.227078 1.079383 0.000000 15 H 2.568995 4.154030 1.085134 1.729405 0.000000 16 C 3.521048 2.212691 1.560589 2.205453 2.168688 17 H 4.159564 2.522450 2.194194 2.356341 2.898970 18 H 4.198786 2.571448 2.161173 2.860186 2.250027 19 C 4.457136 2.932050 3.492694 3.438964 4.537207 20 C 2.938143 4.436028 2.909378 2.462793 3.916303 21 O 4.017105 3.999400 3.188745 2.718329 4.215230 22 O 5.554229 2.975901 4.318382 4.297881 5.281774 23 O 3.015975 5.565653 3.400365 2.702978 4.228112 16 17 18 19 20 16 C 0.000000 17 H 1.077755 0.000000 18 H 1.084908 1.732923 0.000000 19 C 2.878623 2.364231 3.858325 0.000000 20 C 3.430055 3.273158 4.474825 2.312419 0.000000 21 O 3.129851 2.557438 4.129635 1.407120 1.407209 22 O 3.351785 2.639306 4.135023 1.185120 3.447609 23 O 4.280869 4.146618 5.242690 3.467238 1.214938 21 22 23 21 O 0.000000 22 O 2.301353 0.000000 23 O 2.308987 4.546828 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 -2.291752 -0.696146 -0.631524 2 6 0 -1.353146 -1.356374 0.131131 3 6 0 -1.352081 1.352310 0.081779 4 6 0 -2.289204 0.674808 -0.664849 5 1 0 -2.845097 -1.243667 -1.369825 6 1 0 -2.839648 1.183564 -1.432806 7 6 0 0.396318 -0.698438 -1.144374 8 1 0 0.105942 -1.332025 -1.945474 9 6 0 0.389813 0.677255 -1.150808 10 1 0 0.084166 1.294262 -1.960715 11 1 0 -1.224926 2.411748 -0.037770 12 1 0 -1.207268 -2.413062 0.011399 13 6 0 -0.951332 0.797371 1.435354 14 1 0 -0.029618 1.241583 1.779138 15 1 0 -1.719085 1.123652 2.129336 16 6 0 -0.890718 -0.761972 1.450044 17 1 0 0.085874 -1.111642 1.742539 18 1 0 -1.584873 -1.121178 2.202470 19 6 0 1.435571 -1.160668 -0.197952 20 6 0 1.423914 1.151704 -0.206942 21 8 0 1.957876 0.000473 0.401159 22 8 0 1.764599 -2.268145 0.066137 23 8 0 1.786305 2.278630 0.066523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1886305 0.9151571 0.6909449 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 824.8794002838 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= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997533 -0.041484 0.001378 0.056622 Ang= -8.05 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) = -605.600665872 A.U. after 15 cycles NFock= 15 Conv=0.79D-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 0.008522108 -0.019678656 -0.000784568 2 6 0.004640555 0.002475631 -0.006791599 3 6 -0.000366240 0.001885474 -0.001876947 4 6 -0.004682978 0.017433070 -0.000691429 5 1 -0.000704533 -0.000472036 0.000511255 6 1 -0.000338234 0.001012706 0.000873780 7 6 -0.001447739 -0.000692320 0.004389403 8 1 -0.001463906 -0.001449789 -0.000389868 9 6 -0.004233186 0.001663139 0.004141877 10 1 0.000355005 0.001387494 -0.000443526 11 1 -0.000622174 -0.000144989 -0.001167158 12 1 -0.000904591 -0.000898595 0.001553535 13 6 0.000654336 0.000630855 0.000494291 14 1 0.000889431 -0.000704026 -0.000424500 15 1 -0.000077915 -0.000629821 -0.000099976 16 6 -0.004102293 0.002355725 0.002472907 17 1 -0.000527908 -0.002151016 -0.000274905 18 1 0.000541019 -0.000169268 -0.000003613 19 6 -0.019310260 0.011897180 -0.004207576 20 6 0.004535949 0.029628601 0.001967562 21 8 0.001984213 0.001187114 -0.000113055 22 8 0.014862683 -0.000836958 0.003375522 23 8 0.001796658 -0.043729516 -0.002511413 ------------------------------------------------------------------- Cartesian Forces: Max 0.043729516 RMS 0.008142012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043573168 RMS 0.004436467 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 12 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12294 -0.02003 0.00316 0.00487 0.00818 Eigenvalues --- 0.01472 0.01717 0.01806 0.02064 0.02343 Eigenvalues --- 0.02544 0.02766 0.02976 0.03143 0.03521 Eigenvalues --- 0.03713 0.04190 0.04434 0.04521 0.04692 Eigenvalues --- 0.05220 0.05309 0.05611 0.06164 0.06773 Eigenvalues --- 0.07442 0.08417 0.09309 0.09754 0.10002 Eigenvalues --- 0.10209 0.10680 0.11614 0.11715 0.13087 Eigenvalues --- 0.14881 0.17085 0.17700 0.20910 0.22442 Eigenvalues --- 0.24246 0.27036 0.27519 0.28517 0.29038 Eigenvalues --- 0.29537 0.29756 0.29914 0.30091 0.30133 Eigenvalues --- 0.30188 0.30278 0.30450 0.30924 0.31262 Eigenvalues --- 0.32312 0.35052 0.35972 0.36703 0.42315 Eigenvalues --- 0.54723 0.68298 0.71972 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.62515 0.40011 0.21433 -0.19975 0.16234 D58 R1 D84 D83 R25 1 -0.13369 -0.13272 0.12463 0.11864 0.11584 RFO step: Lambda0=5.806573550D-04 Lambda=-2.16517547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.05557516 RMS(Int)= 0.00256580 Iteration 2 RMS(Cart)= 0.00309024 RMS(Int)= 0.00056035 Iteration 3 RMS(Cart)= 0.00001193 RMS(Int)= 0.00056021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60380 -0.00226 0.00000 -0.04208 -0.04200 2.56179 R2 2.59150 0.01833 0.00000 0.10939 0.11001 2.70151 R3 2.02744 0.00051 0.00000 0.00141 0.00141 2.02885 R4 4.27614 -0.00308 0.00000 0.07618 0.07602 4.35216 R5 2.02845 0.00020 0.00000 0.00218 0.00218 2.03063 R6 2.87007 -0.00026 0.00000 -0.00064 -0.00048 2.86960 R7 2.60115 -0.00145 0.00000 -0.03941 -0.03888 2.56227 R8 4.22943 -0.00286 0.00000 0.18543 0.18543 4.41486 R9 2.02903 0.00017 0.00000 0.00236 0.00236 2.03139 R10 2.86636 0.00135 0.00000 0.00140 0.00094 2.86730 R11 2.02790 0.00013 0.00000 0.00092 0.00092 2.02882 R12 2.00659 0.00179 0.00000 0.00664 0.00664 2.01323 R13 2.59974 0.00128 0.00000 -0.02133 -0.02116 2.57858 R14 2.79617 0.00114 0.00000 0.00652 0.00646 2.80263 R15 2.00887 0.00053 0.00000 0.00194 0.00194 2.01080 R16 2.79357 -0.00035 0.00000 0.00327 0.00357 2.79714 R17 2.03974 0.00020 0.00000 0.00132 0.00132 2.04106 R18 2.05061 -0.00015 0.00000 -0.00069 -0.00069 2.04991 R19 2.94909 0.00045 0.00000 0.00283 0.00244 2.95153 R20 2.03666 -0.00046 0.00000 -0.00028 -0.00028 2.03638 R21 2.05018 -0.00003 0.00000 -0.00070 -0.00070 2.04948 R22 2.65907 -0.00758 0.00000 -0.03387 -0.03424 2.62483 R23 2.23955 0.01008 0.00000 0.02654 0.02654 2.26609 R24 2.65924 -0.00968 0.00000 -0.02349 -0.02376 2.63548 R25 2.29590 -0.04357 0.00000 -0.08804 -0.08804 2.20786 A1 2.08427 -0.00190 0.00000 -0.00499 -0.00574 2.07853 A2 2.08025 0.00113 0.00000 0.00531 0.00530 2.08555 A3 2.08796 0.00088 0.00000 -0.00911 -0.00906 2.07890 A4 1.64621 -0.00070 0.00000 -0.01099 -0.01183 1.63438 A5 2.09733 -0.00045 0.00000 -0.00581 -0.00573 2.09160 A6 2.09502 -0.00011 0.00000 0.00663 0.00663 2.10165 A7 1.68936 0.00150 0.00000 -0.01789 -0.01759 1.67177 A8 1.71157 0.00026 0.00000 0.00614 0.00646 1.71803 A9 2.02724 0.00017 0.00000 0.00773 0.00742 2.03466 A10 1.65358 -0.00101 0.00000 -0.03723 -0.03705 1.61652 A11 2.10121 -0.00036 0.00000 -0.00625 -0.00595 2.09526 A12 2.07584 -0.00012 0.00000 0.01892 0.01828 2.09412 A13 1.71542 0.00063 0.00000 0.02386 0.02401 1.73943 A14 1.74719 -0.00011 0.00000 -0.00730 -0.00727 1.73992 A15 2.01425 0.00069 0.00000 -0.00298 -0.00293 2.01132 A16 2.07161 -0.00138 0.00000 -0.00407 -0.00438 2.06723 A17 2.08333 0.00161 0.00000 -0.00283 -0.00311 2.08023 A18 2.09907 -0.00024 0.00000 -0.00261 -0.00282 2.09625 A19 1.61115 -0.00165 0.00000 -0.00683 -0.00646 1.60469 A20 1.86474 0.00110 0.00000 0.02317 0.02278 1.88752 A21 1.66257 0.00227 0.00000 0.00014 0.00053 1.66310 A22 2.20415 0.00166 0.00000 0.00969 0.00916 2.21331 A23 2.08085 0.00164 0.00000 -0.00076 -0.00052 2.08034 A24 1.89515 -0.00390 0.00000 -0.01685 -0.01689 1.87826 A25 1.87834 0.00125 0.00000 -0.02451 -0.02561 1.85273 A26 1.59155 -0.00149 0.00000 0.03733 0.03760 1.62914 A27 1.66694 0.00178 0.00000 -0.04567 -0.04497 1.62197 A28 2.19608 0.00212 0.00000 0.01332 0.01350 2.20958 A29 1.89088 -0.00358 0.00000 -0.00592 -0.00722 1.88365 A30 2.09589 0.00089 0.00000 0.00483 0.00532 2.10120 A31 1.93828 0.00023 0.00000 -0.00328 -0.00287 1.93541 A32 1.84811 -0.00019 0.00000 -0.00083 -0.00064 1.84747 A33 1.96517 0.00084 0.00000 0.01063 0.00968 1.97484 A34 1.85119 0.00050 0.00000 0.00234 0.00219 1.85338 A35 1.95525 -0.00131 0.00000 -0.00912 -0.00896 1.94628 A36 1.89854 -0.00003 0.00000 0.00035 0.00074 1.89928 A37 1.95094 0.00227 0.00000 0.00919 0.00893 1.95987 A38 1.96557 -0.00220 0.00000 -0.00044 -0.00038 1.96518 A39 1.85239 -0.00029 0.00000 -0.00674 -0.00661 1.84577 A40 1.94114 -0.00023 0.00000 -0.00818 -0.00819 1.93295 A41 1.88863 0.00043 0.00000 0.00100 0.00120 1.88982 A42 1.85889 0.00000 0.00000 0.00513 0.00509 1.86398 A43 1.84965 0.00456 0.00000 0.01849 0.01630 1.86596 A44 2.25164 0.01047 0.00000 0.04241 0.04282 2.29447 A45 2.18120 -0.01500 0.00000 -0.05899 -0.05851 2.12269 A46 1.85332 0.00558 0.00000 0.01106 0.00964 1.86295 A47 2.27846 0.00271 0.00000 0.04545 0.04583 2.32429 A48 2.15123 -0.00829 0.00000 -0.05584 -0.05541 2.09582 A49 1.92863 -0.00270 0.00000 -0.02075 -0.02280 1.90583 D1 -1.16507 0.00007 0.00000 -0.03015 -0.02982 -1.19488 D2 -2.91799 -0.00119 0.00000 -0.00148 -0.00126 -2.91925 D3 0.61344 -0.00007 0.00000 -0.02830 -0.02816 0.58528 D4 1.71198 0.00064 0.00000 -0.06862 -0.06858 1.64339 D5 -0.04095 -0.00061 0.00000 -0.03995 -0.04003 -0.08098 D6 -2.79270 0.00051 0.00000 -0.06677 -0.06693 -2.85963 D7 -0.01274 0.00029 0.00000 0.01996 0.01987 0.00713 D8 2.87254 0.00022 0.00000 -0.02137 -0.02144 2.85109 D9 -2.88860 -0.00033 0.00000 0.05639 0.05629 -2.83231 D10 -0.00333 -0.00039 0.00000 0.01507 0.01498 0.01165 D11 -1.24277 0.00043 0.00000 -0.05069 -0.05099 -1.29376 D12 1.01100 0.00187 0.00000 -0.03614 -0.03680 0.97420 D13 2.95247 -0.00124 0.00000 -0.04906 -0.04970 2.90277 D14 0.87082 0.00008 0.00000 -0.06150 -0.06141 0.80942 D15 3.12459 0.00151 0.00000 -0.04695 -0.04721 3.07738 D16 -1.21712 -0.00159 0.00000 -0.05987 -0.06012 -1.27724 D17 2.92547 0.00065 0.00000 -0.05623 -0.05638 2.86910 D18 -1.10395 0.00208 0.00000 -0.04168 -0.04218 -1.14612 D19 0.83752 -0.00102 0.00000 -0.05460 -0.05508 0.78244 D20 -0.52366 -0.00166 0.00000 -0.02283 -0.02264 -0.54630 D21 -2.72393 -0.00143 0.00000 -0.01888 -0.01851 -2.74244 D22 1.53180 -0.00010 0.00000 -0.02075 -0.02043 1.51138 D23 1.21779 -0.00235 0.00000 -0.03043 -0.03103 1.18676 D24 -0.98248 -0.00213 0.00000 -0.02649 -0.02690 -1.00938 D25 -3.00993 -0.00079 0.00000 -0.02836 -0.02882 -3.03875 D26 2.99267 -0.00046 0.00000 -0.04568 -0.04585 2.94682 D27 0.79241 -0.00023 0.00000 -0.04174 -0.04172 0.75069 D28 -1.23504 0.00110 0.00000 -0.04361 -0.04364 -1.27868 D29 1.18815 -0.00059 0.00000 0.00585 0.00535 1.19350 D30 -1.69475 -0.00080 0.00000 0.04759 0.04710 -1.64765 D31 2.97698 -0.00055 0.00000 0.00959 0.00972 2.98670 D32 0.09408 -0.00076 0.00000 0.05133 0.05147 0.14555 D33 -0.63231 0.00016 0.00000 0.03209 0.03224 -0.60007 D34 2.76798 -0.00005 0.00000 0.07384 0.07398 2.84196 D35 -1.00215 -0.00174 0.00000 -0.06764 -0.06716 -1.06932 D36 1.23849 0.00028 0.00000 -0.04426 -0.04420 1.19429 D37 -2.94368 0.00114 0.00000 -0.03845 -0.03877 -2.98244 D38 -3.12574 -0.00127 0.00000 -0.05741 -0.05687 3.10057 D39 -0.88510 0.00076 0.00000 -0.03403 -0.03390 -0.91900 D40 1.21592 0.00162 0.00000 -0.02821 -0.02847 1.18744 D41 1.10145 -0.00214 0.00000 -0.05904 -0.05856 1.04289 D42 -2.94110 -0.00012 0.00000 -0.03566 -0.03559 -2.97669 D43 -0.84008 0.00074 0.00000 -0.02985 -0.03016 -0.87024 D44 2.85263 -0.00081 0.00000 -0.07745 -0.07761 2.77502 D45 -1.42863 -0.00022 0.00000 -0.07676 -0.07679 -1.50542 D46 0.64394 0.00009 0.00000 -0.07098 -0.07089 0.57304 D47 1.08607 0.00047 0.00000 -0.03468 -0.03450 1.05157 D48 3.08799 0.00107 0.00000 -0.03399 -0.03367 3.05431 D49 -1.12263 0.00138 0.00000 -0.02821 -0.02778 -1.15041 D50 -0.73404 -0.00039 0.00000 -0.05727 -0.05727 -0.79130 D51 1.26788 0.00020 0.00000 -0.05658 -0.05645 1.21144 D52 -2.94273 0.00051 0.00000 -0.05080 -0.05055 -2.99329 D53 -0.01009 0.00019 0.00000 0.05994 0.05921 0.04911 D54 -1.83992 0.00004 0.00000 0.02342 0.02325 -1.81667 D55 1.77371 0.00129 0.00000 -0.00382 -0.00356 1.77014 D56 1.83885 -0.00022 0.00000 0.07551 0.07514 1.91399 D57 0.00902 -0.00037 0.00000 0.03900 0.03919 0.04821 D58 -2.66054 0.00087 0.00000 0.01175 0.01237 -2.64817 D59 -1.78511 -0.00132 0.00000 0.05675 0.05610 -1.72901 D60 2.66825 -0.00147 0.00000 0.02024 0.02015 2.68840 D61 -0.00131 -0.00022 0.00000 -0.00701 -0.00667 -0.00798 D62 -1.84767 -0.00083 0.00000 0.05019 0.05120 -1.79647 D63 1.25494 -0.00020 0.00000 0.10222 0.10352 1.35845 D64 2.76665 -0.00046 0.00000 0.05811 0.05844 2.82509 D65 -0.41393 0.00017 0.00000 0.11014 0.11075 -0.30317 D66 0.06782 0.00039 0.00000 0.07153 0.07217 0.13999 D67 -3.11276 0.00101 0.00000 0.12356 0.12449 -2.98827 D68 1.86514 0.00114 0.00000 -0.10533 -0.10588 1.75926 D69 -1.25628 0.00097 0.00000 -0.14237 -0.14319 -1.39947 D70 -0.06575 -0.00009 0.00000 -0.05972 -0.06030 -0.12605 D71 3.09601 -0.00026 0.00000 -0.09676 -0.09761 2.99840 D72 -2.76720 0.00058 0.00000 -0.08807 -0.08804 -2.85524 D73 0.39456 0.00042 0.00000 -0.12511 -0.12535 0.26921 D74 -0.07720 0.00077 0.00000 0.06308 0.06319 -0.01401 D75 2.13638 -0.00055 0.00000 0.06324 0.06318 2.19955 D76 -2.11082 -0.00042 0.00000 0.06545 0.06544 -2.04539 D77 -2.27677 0.00085 0.00000 0.06634 0.06659 -2.21018 D78 -0.06320 -0.00048 0.00000 0.06650 0.06657 0.00338 D79 1.97279 -0.00035 0.00000 0.06871 0.06883 2.04162 D80 1.96564 0.00101 0.00000 0.06859 0.06868 2.03432 D81 -2.10397 -0.00031 0.00000 0.06876 0.06866 -2.03531 D82 -0.06798 -0.00018 0.00000 0.07097 0.07092 0.00294 D83 -0.11154 -0.00036 0.00000 -0.11055 -0.11077 -0.22231 D84 3.06702 -0.00166 0.00000 -0.16268 -0.15947 2.90755 D85 0.11103 0.00028 0.00000 0.10625 0.10625 0.21728 D86 -3.04889 0.00057 0.00000 0.14128 0.13902 -2.90987 Item Value Threshold Converged? Maximum Force 0.043573 0.000450 NO RMS Force 0.004436 0.000300 NO Maximum Displacement 0.269136 0.001800 NO RMS Displacement 0.056408 0.001200 NO Predicted change in Energy=-1.045575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815221 0.744926 -0.150841 2 6 0 -1.529554 0.465868 0.176194 3 6 0 -2.369647 3.067847 0.215339 4 6 0 -3.259208 2.103606 -0.127246 5 1 0 -3.395811 0.014833 -0.682390 6 1 0 -4.169762 2.365717 -0.632036 7 6 0 -0.676166 1.478423 -1.708098 8 1 0 -0.996647 0.674498 -2.329373 9 6 0 -1.126773 2.766010 -1.739705 10 1 0 -1.896981 3.153488 -2.363315 11 1 0 -2.630641 4.104787 0.104924 12 1 0 -1.124360 -0.507566 -0.030993 13 6 0 -1.296363 2.777191 1.247723 14 1 0 -0.472612 3.469213 1.152227 15 1 0 -1.750462 2.978709 2.212038 16 6 0 -0.805038 1.294822 1.222058 17 1 0 0.266464 1.249528 1.116874 18 1 0 -1.045756 0.840104 2.176791 19 6 0 0.726011 1.505309 -1.225687 20 6 0 -0.031538 3.643634 -1.269412 21 8 0 0.987338 2.806405 -0.815591 22 8 0 1.562054 0.647654 -1.166880 23 8 0 0.105444 4.803467 -1.236889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355641 0.000000 3 C 2.393446 2.734517 0.000000 4 C 1.429578 2.401242 1.355892 0.000000 5 H 1.073623 2.103215 3.343625 2.165599 0.000000 6 H 2.166401 3.351620 2.109845 1.073603 2.475519 7 C 2.745654 2.303062 3.015585 3.092256 3.254327 8 H 2.838691 2.570093 3.753506 3.465674 2.983907 9 C 3.075732 3.020522 2.336245 2.754285 3.719601 10 H 3.396966 3.715832 2.623014 2.820978 3.863051 11 H 3.374633 3.802525 1.074967 2.110385 4.234746 12 H 2.107631 1.074562 3.794074 3.374176 2.420064 13 C 2.897069 2.558273 1.517312 2.489381 3.970345 14 H 3.821981 3.330142 2.153508 3.356643 4.882996 15 H 3.421505 3.241578 2.092402 2.917940 4.457516 16 C 2.495611 1.518526 2.570040 2.915083 3.460838 17 H 3.370238 2.173633 3.326880 3.835055 4.263107 18 H 2.925395 2.092009 3.250050 3.435753 3.791932 19 C 3.778068 2.851890 3.755154 4.176901 4.416572 20 C 4.171642 3.798950 2.828917 3.754209 4.983084 21 O 4.376190 3.577219 3.521437 4.359002 5.198328 22 O 4.494700 3.375638 4.819350 5.142489 5.021515 23 O 5.116790 4.846111 3.353717 4.454373 5.957959 6 7 8 9 10 6 H 0.000000 7 C 3.761703 0.000000 8 H 3.976158 1.065357 0.000000 9 C 3.262966 1.364524 2.176939 0.000000 10 H 2.963688 2.173831 2.637640 1.064072 0.000000 11 H 2.436466 3.742299 4.512496 2.730677 2.745074 12 H 4.229832 2.637748 2.587690 3.692696 4.409080 13 C 3.458211 3.287600 4.160139 2.992258 3.679937 14 H 4.250907 3.490864 4.495173 3.047243 3.806250 15 H 3.783851 4.332717 5.148013 4.006308 4.581034 16 C 3.988214 2.938730 3.610288 3.322642 4.183525 17 H 4.897414 2.986873 3.715202 3.521487 4.518548 18 H 4.469499 3.954290 4.509473 4.365160 5.166130 19 C 5.006128 1.483086 2.208149 2.299215 3.300118 20 C 4.377696 2.301332 3.297078 1.480182 2.217374 21 O 5.179149 2.308105 3.282188 2.307614 3.291689 22 O 6.007621 2.448004 2.810527 3.470641 4.435717 23 O 4.958413 3.448024 4.410954 2.433601 2.828599 11 12 13 14 15 11 H 0.000000 12 H 4.853983 0.000000 13 C 2.201999 3.529069 0.000000 14 H 2.481509 4.199947 1.080083 0.000000 15 H 2.546114 4.192530 1.084768 1.731097 0.000000 16 C 3.532240 2.218267 1.561882 2.200764 2.170107 17 H 4.191630 2.517810 2.189361 2.339762 2.873577 18 H 4.178834 2.587798 2.162933 2.879313 2.251996 19 C 4.449149 2.983762 3.438813 3.308790 4.485731 20 C 2.976038 4.467707 2.947283 2.467651 3.939204 21 O 3.952584 4.007152 3.077890 2.538322 4.085557 22 O 5.581034 3.137131 4.305319 4.180827 5.274814 23 O 3.126464 5.583340 3.499165 2.796830 4.320791 16 17 18 19 20 16 C 0.000000 17 H 1.077605 0.000000 18 H 1.084540 1.735791 0.000000 19 C 2.894801 2.400874 3.893393 0.000000 20 C 3.510363 3.393363 4.556834 2.268971 0.000000 21 O 3.106366 2.584172 4.117543 1.389000 1.394638 22 O 3.424759 2.693758 4.244742 1.199165 3.394988 23 O 4.380182 4.265749 5.355999 3.356051 1.168347 21 22 23 21 O 0.000000 22 O 2.261394 0.000000 23 O 2.223396 4.404248 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 -2.296783 -0.651943 -0.700625 2 6 0 -1.416374 -1.357676 0.050763 3 6 0 -1.361266 1.373896 0.165036 4 6 0 -2.273875 0.776171 -0.640143 5 1 0 -2.794771 -1.132060 -1.521698 6 1 0 -2.764014 1.340774 -1.410605 7 6 0 0.407579 -0.668150 -1.174734 8 1 0 0.147368 -1.304995 -1.988187 9 6 0 0.426195 0.696243 -1.178022 10 1 0 0.143914 1.332637 -1.982738 11 1 0 -1.223584 2.439242 0.124585 12 1 0 -1.278902 -2.407649 -0.131834 13 6 0 -0.960167 0.718902 1.473599 14 1 0 -0.004222 1.089902 1.812875 15 1 0 -1.689645 1.048426 2.205718 16 6 0 -0.979266 -0.841583 1.410360 17 1 0 -0.031214 -1.247950 1.722282 18 1 0 -1.721474 -1.201498 2.114503 19 6 0 1.416110 -1.128426 -0.189566 20 6 0 1.435479 1.140462 -0.190624 21 8 0 1.864783 -0.000873 0.486184 22 8 0 1.847111 -2.220569 0.054276 23 8 0 1.891951 2.183416 0.071894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036536 0.8933812 0.6910243 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 824.1556273125 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.015595 0.007326 0.005716 Ang= -2.08 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) = -605.600396767 A.U. after 16 cycles NFock= 16 Conv=0.60D-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 -0.004219941 0.012103385 -0.004531093 2 6 0.000179551 -0.005375509 0.005652631 3 6 -0.010022297 0.003317551 0.011848280 4 6 0.005997611 -0.013140837 -0.005577128 5 1 -0.001850845 0.000662534 0.001632902 6 1 -0.000762985 -0.001288413 0.001758896 7 6 0.006358444 0.006994445 -0.010266918 8 1 -0.002737480 -0.000055204 0.003893954 9 6 0.006281324 -0.004357891 -0.004715963 10 1 -0.001873456 0.000268999 0.003553526 11 1 0.001184161 -0.000299631 -0.003175616 12 1 0.000023593 0.000000451 0.001779104 13 6 0.003290235 0.001323722 -0.002696007 14 1 0.000537773 -0.001487927 0.000649482 15 1 -0.000299112 -0.000401516 -0.000279254 16 6 -0.003083761 0.003810637 -0.000008452 17 1 0.000046809 -0.002366953 -0.000417439 18 1 0.000935400 -0.000254981 0.000147855 19 6 0.014759065 -0.012439805 0.002991252 20 6 0.001162799 -0.034133212 0.001942692 21 8 0.001124807 -0.007587112 -0.004211899 22 8 -0.012812490 0.006537956 0.000005711 23 8 -0.004219205 0.048169311 0.000023485 ------------------------------------------------------------------- Cartesian Forces: Max 0.048169311 RMS 0.008768677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047324276 RMS 0.004491732 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 10 11 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 --- -0.12358 -0.01455 0.00299 0.00702 0.00878 Eigenvalues --- 0.01429 0.01642 0.01810 0.02199 0.02342 Eigenvalues --- 0.02584 0.02790 0.03005 0.03173 0.03526 Eigenvalues --- 0.03722 0.04262 0.04428 0.04524 0.04692 Eigenvalues --- 0.05230 0.05316 0.05629 0.06139 0.06769 Eigenvalues --- 0.07588 0.08495 0.09322 0.09800 0.10101 Eigenvalues --- 0.10362 0.10940 0.11649 0.11741 0.13106 Eigenvalues --- 0.14954 0.17090 0.18076 0.20976 0.22666 Eigenvalues --- 0.24408 0.27149 0.27722 0.28586 0.29037 Eigenvalues --- 0.29557 0.29768 0.29949 0.30096 0.30141 Eigenvalues --- 0.30203 0.30303 0.30517 0.30955 0.31581 Eigenvalues --- 0.32670 0.35092 0.36001 0.36735 0.42350 Eigenvalues --- 0.58974 0.71467 0.72536 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.64510 0.39470 0.21766 -0.19333 0.16879 D59 R1 D73 D72 D58 1 0.13491 -0.13352 -0.12211 -0.11358 -0.11259 RFO step: Lambda0=1.573939455D-03 Lambda=-1.45711828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.08304414 RMS(Int)= 0.00288700 Iteration 2 RMS(Cart)= 0.00352838 RMS(Int)= 0.00076659 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00076654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56179 0.00296 0.00000 0.03407 0.03443 2.59622 R2 2.70151 -0.01213 0.00000 -0.06269 -0.06304 2.63847 R3 2.02885 -0.00026 0.00000 -0.00236 -0.00236 2.02650 R4 4.35216 0.00647 0.00000 -0.07897 -0.07890 4.27326 R5 2.03063 -0.00033 0.00000 -0.00282 -0.00282 2.02781 R6 2.86960 -0.00100 0.00000 -0.00262 -0.00299 2.86661 R7 2.56227 0.00224 0.00000 0.03684 0.03615 2.59841 R8 4.41486 0.00446 0.00000 -0.20188 -0.20197 4.21289 R9 2.03139 -0.00025 0.00000 -0.00385 -0.00385 2.02755 R10 2.86730 0.00082 0.00000 0.00104 0.00183 2.86914 R11 2.02882 -0.00049 0.00000 -0.00325 -0.00325 2.02556 R12 2.01323 -0.00141 0.00000 -0.00415 -0.00415 2.00908 R13 2.57858 -0.00098 0.00000 0.01928 0.01899 2.59757 R14 2.80263 -0.00012 0.00000 -0.00696 -0.00673 2.79590 R15 2.01080 -0.00063 0.00000 -0.00322 -0.00322 2.00759 R16 2.79714 0.00200 0.00000 0.00586 0.00570 2.80284 R17 2.04106 -0.00060 0.00000 -0.00419 -0.00419 2.03687 R18 2.04991 -0.00020 0.00000 -0.00128 -0.00128 2.04864 R19 2.95153 -0.00085 0.00000 -0.00011 0.00046 2.95199 R20 2.03638 0.00019 0.00000 0.00286 0.00286 2.03924 R21 2.04948 0.00003 0.00000 -0.00118 -0.00118 2.04830 R22 2.62483 0.00216 0.00000 0.01160 0.01164 2.63647 R23 2.26609 -0.01361 0.00000 0.00167 0.00167 2.26776 R24 2.63548 0.00855 0.00000 -0.02782 -0.02805 2.60743 R25 2.20786 0.04732 0.00000 0.08052 0.08052 2.28838 A1 2.07853 0.00103 0.00000 -0.00317 -0.00290 2.07563 A2 2.08555 0.00126 0.00000 0.01636 0.01627 2.10182 A3 2.07890 -0.00186 0.00000 -0.00795 -0.00845 2.07045 A4 1.63438 0.00005 0.00000 0.02386 0.02380 1.65818 A5 2.09160 0.00039 0.00000 0.00664 0.00590 2.09750 A6 2.10165 -0.00038 0.00000 -0.00972 -0.00946 2.09219 A7 1.67177 0.00049 0.00000 0.00698 0.00795 1.67972 A8 1.71803 -0.00028 0.00000 -0.02437 -0.02571 1.69232 A9 2.03466 -0.00009 0.00000 0.00069 0.00123 2.03589 A10 1.61652 -0.00006 0.00000 -0.00544 -0.00599 1.61053 A11 2.09526 0.00017 0.00000 -0.00162 -0.00176 2.09350 A12 2.09412 -0.00023 0.00000 -0.01513 -0.01490 2.07922 A13 1.73943 -0.00127 0.00000 -0.01607 -0.01512 1.72431 A14 1.73992 -0.00074 0.00000 0.04409 0.04338 1.78331 A15 2.01132 0.00092 0.00000 0.00699 0.00677 2.01809 A16 2.06723 0.00179 0.00000 0.00632 0.00543 2.07266 A17 2.08023 -0.00200 0.00000 0.00671 0.00693 2.08716 A18 2.09625 0.00059 0.00000 -0.00717 -0.00692 2.08933 A19 1.60469 -0.00109 0.00000 -0.03336 -0.03266 1.57203 A20 1.88752 -0.00152 0.00000 -0.00768 -0.01108 1.87644 A21 1.66310 0.00023 0.00000 0.06830 0.07036 1.73346 A22 2.21331 -0.00034 0.00000 0.00185 0.00247 2.21578 A23 2.08034 -0.00083 0.00000 -0.00331 -0.00327 2.07706 A24 1.87826 0.00238 0.00000 -0.00711 -0.00766 1.87060 A25 1.85273 0.00019 0.00000 0.01273 0.00958 1.86230 A26 1.62914 -0.00208 0.00000 0.02073 0.02232 1.65146 A27 1.62197 0.00027 0.00000 -0.03054 -0.02997 1.59200 A28 2.20958 -0.00033 0.00000 0.00301 0.00305 2.21263 A29 1.88365 0.00266 0.00000 0.00405 0.00431 1.88797 A30 2.10120 -0.00155 0.00000 -0.01131 -0.01140 2.08981 A31 1.93541 0.00144 0.00000 0.01735 0.01742 1.95283 A32 1.84747 0.00007 0.00000 -0.00582 -0.00603 1.84143 A33 1.97484 -0.00106 0.00000 -0.00714 -0.00700 1.96784 A34 1.85338 0.00004 0.00000 0.00434 0.00436 1.85774 A35 1.94628 0.00014 0.00000 -0.00351 -0.00397 1.94232 A36 1.89928 -0.00062 0.00000 -0.00515 -0.00482 1.89446 A37 1.95987 0.00017 0.00000 -0.00064 -0.00170 1.95817 A38 1.96518 -0.00162 0.00000 -0.01720 -0.01689 1.94829 A39 1.84577 0.00026 0.00000 0.01176 0.01215 1.85793 A40 1.93295 0.00199 0.00000 0.01610 0.01625 1.94920 A41 1.88982 -0.00047 0.00000 -0.00186 -0.00139 1.88844 A42 1.86398 -0.00043 0.00000 -0.00844 -0.00858 1.85539 A43 1.86596 -0.00227 0.00000 -0.00802 -0.00786 1.85809 A44 2.29447 -0.00339 0.00000 0.01373 0.01361 2.30807 A45 2.12269 0.00567 0.00000 -0.00586 -0.00595 2.11674 A46 1.86295 -0.00509 0.00000 -0.01193 -0.01250 1.85045 A47 2.32429 -0.00797 0.00000 -0.07137 -0.07114 2.25316 A48 2.09582 0.01306 0.00000 0.08308 0.08332 2.17914 A49 1.90583 0.00282 0.00000 0.01551 0.01549 1.92132 D1 -1.19488 -0.00042 0.00000 0.03561 0.03757 -1.15731 D2 -2.91925 -0.00108 0.00000 0.01238 0.01303 -2.90622 D3 0.58528 -0.00080 0.00000 0.01978 0.02005 0.60532 D4 1.64339 0.00082 0.00000 0.05344 0.05487 1.69826 D5 -0.08098 0.00016 0.00000 0.03021 0.03032 -0.05065 D6 -2.85963 0.00045 0.00000 0.03761 0.03734 -2.82229 D7 0.00713 -0.00006 0.00000 0.01412 0.01434 0.02147 D8 2.85109 0.00143 0.00000 0.03439 0.03397 2.88506 D9 -2.83231 -0.00185 0.00000 -0.00790 -0.00697 -2.83928 D10 0.01165 -0.00036 0.00000 0.01237 0.01266 0.02432 D11 -1.29376 0.00019 0.00000 -0.10565 -0.10556 -1.39933 D12 0.97420 -0.00117 0.00000 -0.12127 -0.12016 0.85404 D13 2.90277 0.00114 0.00000 -0.10436 -0.10364 2.79913 D14 0.80942 0.00066 0.00000 -0.09428 -0.09437 0.71504 D15 3.07738 -0.00070 0.00000 -0.10990 -0.10897 2.96841 D16 -1.27724 0.00161 0.00000 -0.09299 -0.09245 -1.36969 D17 2.86910 0.00062 0.00000 -0.09674 -0.09636 2.77274 D18 -1.14612 -0.00074 0.00000 -0.11236 -0.11096 -1.25708 D19 0.78244 0.00157 0.00000 -0.09545 -0.09444 0.68801 D20 -0.54630 0.00089 0.00000 -0.02735 -0.02749 -0.57379 D21 -2.74244 -0.00062 0.00000 -0.03472 -0.03444 -2.77688 D22 1.51138 0.00058 0.00000 -0.02273 -0.02259 1.48878 D23 1.18676 0.00068 0.00000 -0.01655 -0.01735 1.16940 D24 -1.00938 -0.00083 0.00000 -0.02391 -0.02430 -1.03368 D25 -3.03875 0.00037 0.00000 -0.01192 -0.01246 -3.05121 D26 2.94682 0.00107 0.00000 -0.02149 -0.02175 2.92507 D27 0.75069 -0.00044 0.00000 -0.02885 -0.02870 0.72198 D28 -1.27868 0.00076 0.00000 -0.01686 -0.01686 -1.29554 D29 1.19350 0.00038 0.00000 0.00840 0.00682 1.20032 D30 -1.64765 -0.00068 0.00000 -0.01452 -0.01527 -1.66292 D31 2.98670 -0.00111 0.00000 -0.01396 -0.01472 2.97198 D32 0.14555 -0.00217 0.00000 -0.03688 -0.03681 0.10874 D33 -0.60007 0.00131 0.00000 -0.03714 -0.03737 -0.63744 D34 2.84196 0.00026 0.00000 -0.06006 -0.05946 2.78251 D35 -1.06932 0.00147 0.00000 -0.10531 -0.10541 -1.17473 D36 1.19429 0.00029 0.00000 -0.08920 -0.08889 1.10540 D37 -2.98244 -0.00145 0.00000 -0.10163 -0.10156 -3.08400 D38 3.10057 0.00151 0.00000 -0.09991 -0.10009 3.00048 D39 -0.91900 0.00032 0.00000 -0.08380 -0.08357 -1.00257 D40 1.18744 -0.00141 0.00000 -0.09623 -0.09624 1.09121 D41 1.04289 0.00110 0.00000 -0.11519 -0.11514 0.92774 D42 -2.97669 -0.00008 0.00000 -0.09908 -0.09862 -3.07531 D43 -0.87024 -0.00181 0.00000 -0.11151 -0.11129 -0.98153 D44 2.77502 -0.00177 0.00000 0.02609 0.02562 2.80064 D45 -1.50542 -0.00098 0.00000 0.03647 0.03596 -1.46946 D46 0.57304 -0.00229 0.00000 0.02238 0.02239 0.59543 D47 1.05157 -0.00119 0.00000 0.00959 0.01073 1.06230 D48 3.05431 -0.00040 0.00000 0.01997 0.02107 3.07538 D49 -1.15041 -0.00171 0.00000 0.00588 0.00749 -1.14292 D50 -0.79130 0.00037 0.00000 0.00220 0.00213 -0.78918 D51 1.21144 0.00117 0.00000 0.01257 0.01247 1.22390 D52 -2.99329 -0.00015 0.00000 -0.00151 -0.00110 -2.99439 D53 0.04911 -0.00016 0.00000 0.12645 0.12770 0.17682 D54 -1.81667 0.00267 0.00000 0.08581 0.08714 -1.72953 D55 1.77014 0.00112 0.00000 0.09881 0.09957 1.86971 D56 1.91399 -0.00319 0.00000 0.07494 0.07496 1.98895 D57 0.04821 -0.00037 0.00000 0.03430 0.03439 0.08260 D58 -2.64817 -0.00192 0.00000 0.04730 0.04682 -2.60134 D59 -1.72901 -0.00078 0.00000 0.05560 0.05615 -1.67286 D60 2.68840 0.00204 0.00000 0.01496 0.01558 2.70398 D61 -0.00798 0.00049 0.00000 0.02795 0.02801 0.02004 D62 -1.79647 -0.00051 0.00000 -0.02276 -0.02084 -1.81731 D63 1.35845 -0.00080 0.00000 -0.01005 -0.00829 1.35017 D64 2.82509 0.00073 0.00000 -0.02266 -0.02257 2.80252 D65 -0.30317 0.00045 0.00000 -0.00995 -0.01001 -0.31318 D66 0.13999 -0.00153 0.00000 -0.00692 -0.00761 0.13238 D67 -2.98827 -0.00182 0.00000 0.00579 0.00495 -2.98332 D68 1.75926 0.00181 0.00000 -0.03816 -0.04067 1.71859 D69 -1.39947 0.00200 0.00000 -0.05281 -0.05464 -1.45411 D70 -0.12605 0.00109 0.00000 -0.04143 -0.04084 -0.16689 D71 2.99840 0.00128 0.00000 -0.05608 -0.05481 2.94360 D72 -2.85524 -0.00062 0.00000 -0.03340 -0.03343 -2.88867 D73 0.26921 -0.00043 0.00000 -0.04805 -0.04740 0.22182 D74 -0.01401 0.00080 0.00000 0.00496 0.00509 -0.00891 D75 2.19955 0.00035 0.00000 -0.00564 -0.00588 2.19368 D76 -2.04539 0.00067 0.00000 -0.00789 -0.00794 -2.05333 D77 -2.21018 -0.00041 0.00000 -0.00987 -0.00956 -2.21975 D78 0.00338 -0.00086 0.00000 -0.02048 -0.02053 -0.01716 D79 2.04162 -0.00054 0.00000 -0.02273 -0.02260 2.01903 D80 2.03432 -0.00016 0.00000 -0.00998 -0.00966 2.02466 D81 -2.03531 -0.00062 0.00000 -0.02059 -0.02062 -2.05593 D82 0.00294 -0.00029 0.00000 -0.02284 -0.02269 -0.01975 D83 -0.22231 0.00196 0.00000 -0.02359 -0.02289 -0.24520 D84 2.90755 0.00213 0.00000 -0.03459 -0.03358 2.87396 D85 0.21728 -0.00190 0.00000 0.03911 0.03826 0.25554 D86 -2.90987 -0.00185 0.00000 0.05312 0.05323 -2.85664 Item Value Threshold Converged? Maximum Force 0.047324 0.000450 NO RMS Force 0.004492 0.000300 NO Maximum Displacement 0.357814 0.001800 NO RMS Displacement 0.083260 0.001200 NO Predicted change in Energy=-5.272934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858873 0.785616 -0.170290 2 6 0 -1.568192 0.442893 0.152481 3 6 0 -2.276998 3.071119 0.183434 4 6 0 -3.227223 2.132076 -0.142064 5 1 0 -3.493173 0.090072 -0.683974 6 1 0 -4.140573 2.440795 -0.610480 7 6 0 -0.639861 1.457018 -1.642869 8 1 0 -0.901349 0.624392 -2.250051 9 6 0 -1.159250 2.727663 -1.714654 10 1 0 -1.951638 3.056386 -2.341304 11 1 0 -2.491674 4.115177 0.060794 12 1 0 -1.200588 -0.541203 -0.066391 13 6 0 -1.234451 2.734087 1.234472 14 1 0 -0.372393 3.377506 1.166175 15 1 0 -1.703596 2.949834 2.187684 16 6 0 -0.820922 1.227832 1.213883 17 1 0 0.247350 1.108970 1.118144 18 1 0 -1.091670 0.789374 2.167467 19 6 0 0.751561 1.580624 -1.155362 20 6 0 -0.102576 3.683302 -1.302258 21 8 0 0.927277 2.917199 -0.795977 22 8 0 1.647484 0.787593 -1.062970 23 8 0 -0.083903 4.890150 -1.400177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373863 0.000000 3 C 2.384790 2.722304 0.000000 4 C 1.396220 2.385892 1.375020 0.000000 5 H 1.072376 2.128308 3.334385 2.129361 0.000000 6 H 2.139191 3.345276 2.121443 1.071882 2.439350 7 C 2.746504 2.261311 2.936141 3.066359 3.305966 8 H 2.860647 2.499957 3.714934 3.482300 3.075003 9 C 3.007545 2.978860 2.229364 2.665386 3.669658 10 H 3.269981 3.632677 2.545659 2.705204 3.731232 11 H 3.357709 3.787729 1.072931 2.124823 4.214161 12 H 2.126301 1.073072 3.777558 3.355503 2.456799 13 C 2.899766 2.555711 1.518281 2.495678 3.971534 14 H 3.832312 3.327080 2.164988 3.378260 4.895870 15 H 3.402726 3.231894 2.088185 2.901360 4.430265 16 C 2.502946 1.516943 2.565091 2.906292 3.469479 17 H 3.378350 2.161564 3.331073 3.835040 4.275196 18 H 2.930551 2.099355 3.247730 3.420142 3.793014 19 C 3.825917 2.895884 3.631270 4.142656 4.523464 20 C 4.156334 3.842466 2.703731 3.676381 4.978928 21 O 4.389768 3.639935 3.354149 4.278305 5.248387 22 O 4.593924 3.454955 4.708458 5.139890 5.201589 23 O 5.104926 4.938821 3.259810 4.366953 5.931004 6 7 8 9 10 6 H 0.000000 7 C 3.780030 0.000000 8 H 4.059567 1.063162 0.000000 9 C 3.192144 1.374575 2.185615 0.000000 10 H 2.857647 2.183242 2.650665 1.062369 0.000000 11 H 2.443979 3.660257 4.478249 2.617779 2.680066 12 H 4.222779 2.606259 2.493297 3.661143 4.322263 13 C 3.454768 3.203674 4.087012 2.950092 3.661203 14 H 4.270025 3.413288 4.419279 3.056242 3.859992 15 H 3.745357 4.246547 5.073930 3.946380 4.537026 16 C 3.977394 2.871644 3.517023 3.307611 4.154694 17 H 4.900589 2.920869 3.591527 3.552948 4.538255 18 H 4.442971 3.894681 4.424694 4.339632 5.119366 19 C 4.996976 1.479526 2.201099 2.297761 3.300245 20 C 4.281099 2.315389 3.300496 1.483198 2.211712 21 O 5.093572 2.303318 3.273403 2.287681 3.270406 22 O 6.036508 2.452828 2.816443 3.473661 4.442436 23 O 4.804116 3.486313 4.425742 2.435490 2.781518 11 12 13 14 15 11 H 0.000000 12 H 4.833731 0.000000 13 C 2.205797 3.524332 0.000000 14 H 2.501475 4.190633 1.077866 0.000000 15 H 2.550049 4.185835 1.084093 1.731614 0.000000 16 C 3.529559 2.216469 1.562125 2.196486 2.166262 17 H 4.202085 2.494539 2.202333 2.352157 2.887713 18 H 4.178402 2.602388 2.161660 2.866771 2.245540 19 C 4.292035 3.082029 3.314517 3.143500 4.367893 20 C 2.784280 4.536457 2.935498 2.501894 3.909084 21 O 3.722691 4.125609 2.971417 2.398137 3.978038 22 O 5.428470 3.297027 4.168048 3.969463 5.145073 23 O 2.921024 5.703119 3.593569 2.992905 4.388733 16 17 18 19 20 16 C 0.000000 17 H 1.079120 0.000000 18 H 1.083916 1.730953 0.000000 19 C 2.865395 2.376030 3.881337 0.000000 20 C 3.588359 3.550772 4.625162 2.274287 0.000000 21 O 3.154314 2.719531 4.169627 1.395158 1.379794 22 O 3.386872 2.611688 4.235410 1.200047 3.391916 23 O 4.559504 4.555106 5.528114 3.422118 1.210958 21 22 23 21 O 0.000000 22 O 2.263891 0.000000 23 O 2.297842 4.465689 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 -2.358923 -0.375463 -0.753451 2 6 0 -1.550328 -1.272289 -0.098184 3 6 0 -1.160576 1.390839 0.310206 4 6 0 -2.168679 0.990342 -0.534784 5 1 0 -2.935637 -0.684336 -1.603151 6 1 0 -2.617054 1.700429 -1.200868 7 6 0 0.341682 -0.651923 -1.170087 8 1 0 0.061107 -1.241353 -2.009232 9 6 0 0.419256 0.719238 -1.112168 10 1 0 0.143960 1.404652 -1.875743 11 1 0 -0.894658 2.428409 0.372799 12 1 0 -1.526079 -2.300470 -0.404352 13 6 0 -0.855725 0.559239 1.543366 14 1 0 0.130061 0.760416 1.930082 15 1 0 -1.556330 0.894668 2.299605 16 6 0 -1.071860 -0.970043 1.309236 17 1 0 -0.190982 -1.540303 1.560943 18 1 0 -1.854586 -1.307720 1.978704 19 6 0 1.341732 -1.186682 -0.219860 20 6 0 1.486122 1.081870 -0.147715 21 8 0 1.843168 -0.091575 0.484248 22 8 0 1.748041 -2.297368 -0.016385 23 8 0 1.996791 2.160798 0.056121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022360 0.9065802 0.6925179 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 825.9261909800 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998954 -0.034455 -0.004132 0.029764 Ang= -5.24 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) = -605.599259484 A.U. after 16 cycles NFock= 16 Conv=0.67D-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 0.000921137 0.001465638 -0.000384702 2 6 0.001544353 0.003095105 -0.005665231 3 6 -0.004558812 -0.001248308 0.000107233 4 6 0.002535953 -0.001635475 -0.000535053 5 1 -0.000079870 -0.001885370 0.001436420 6 1 -0.001426242 -0.000312945 0.000409158 7 6 0.002867689 -0.003796445 0.000421572 8 1 -0.001730577 0.000122326 -0.000425910 9 6 0.000227514 0.003961136 0.007692449 10 1 -0.000150723 0.000231208 -0.000790779 11 1 -0.000093952 0.000800469 -0.001382776 12 1 -0.001320645 -0.001478800 0.002791697 13 6 0.001158103 -0.000266984 -0.000565672 14 1 0.000207257 -0.000561153 -0.000454407 15 1 -0.000181355 -0.000323598 0.000248844 16 6 -0.001920759 0.001369941 0.001956520 17 1 -0.000671074 -0.000746473 -0.000019218 18 1 -0.000137912 -0.000686243 0.000539881 19 6 0.013337078 -0.013669698 -0.002818796 20 6 -0.010800730 0.031375771 -0.014203508 21 8 0.011370616 0.008798416 -0.000023227 22 8 -0.015435998 0.008828124 0.001557590 23 8 0.004338948 -0.033436641 0.010107914 ------------------------------------------------------------------- Cartesian Forces: Max 0.033436641 RMS 0.007279434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034073587 RMS 0.003407629 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 --- -0.12664 -0.00676 0.00300 0.00739 0.01035 Eigenvalues --- 0.01431 0.01713 0.01814 0.02132 0.02332 Eigenvalues --- 0.02583 0.02783 0.03006 0.03166 0.03526 Eigenvalues --- 0.03718 0.04260 0.04436 0.04539 0.04695 Eigenvalues --- 0.05262 0.05316 0.05635 0.06165 0.06797 Eigenvalues --- 0.07538 0.08464 0.09315 0.09802 0.10236 Eigenvalues --- 0.10385 0.11217 0.11638 0.12051 0.13106 Eigenvalues --- 0.14970 0.17081 0.18193 0.20950 0.22657 Eigenvalues --- 0.24444 0.27191 0.27801 0.28587 0.29036 Eigenvalues --- 0.29554 0.29770 0.29948 0.30095 0.30140 Eigenvalues --- 0.30205 0.30309 0.30556 0.30961 0.31577 Eigenvalues --- 0.32713 0.35101 0.36081 0.36730 0.42360 Eigenvalues --- 0.59289 0.72149 0.75742 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.64289 0.41609 0.21957 -0.18772 0.16384 R1 D59 D58 R25 D73 1 -0.13579 0.12322 -0.11875 0.11750 -0.11677 RFO step: Lambda0=3.192168849D-05 Lambda=-9.56487832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.07870926 RMS(Int)= 0.00361525 Iteration 2 RMS(Cart)= 0.00459905 RMS(Int)= 0.00106589 Iteration 3 RMS(Cart)= 0.00002013 RMS(Int)= 0.00106576 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59622 -0.00183 0.00000 -0.01037 -0.01078 2.58544 R2 2.63847 -0.00134 0.00000 0.00562 0.00535 2.64382 R3 2.02650 0.00058 0.00000 0.00286 0.00286 2.02936 R4 4.27326 0.00114 0.00000 0.03329 0.03323 4.30649 R5 2.02781 0.00033 0.00000 0.00363 0.00363 2.03144 R6 2.86661 -0.00064 0.00000 0.00000 -0.00010 2.86651 R7 2.59841 -0.00002 0.00000 0.00288 0.00302 2.60143 R8 4.21289 -0.00015 0.00000 -0.16812 -0.16804 4.04484 R9 2.02755 0.00096 0.00000 0.00561 0.00561 2.03316 R10 2.86914 0.00071 0.00000 0.00819 0.00843 2.87756 R11 2.02556 0.00095 0.00000 0.00369 0.00369 2.02925 R12 2.00908 0.00057 0.00000 0.00208 0.00208 2.01116 R13 2.59757 0.00391 0.00000 0.01074 0.01036 2.60793 R14 2.79590 0.00067 0.00000 -0.00135 -0.00230 2.79360 R15 2.00759 0.00065 0.00000 0.00540 0.00540 2.01299 R16 2.80284 0.00065 0.00000 0.00647 0.00713 2.80997 R17 2.03687 -0.00014 0.00000 -0.00059 -0.00059 2.03629 R18 2.04864 0.00023 0.00000 0.00017 0.00017 2.04881 R19 2.95199 -0.00107 0.00000 -0.00340 -0.00321 2.94877 R20 2.03924 -0.00058 0.00000 0.00193 0.00193 2.04117 R21 2.04830 0.00079 0.00000 0.00339 0.00339 2.05169 R22 2.63647 0.00592 0.00000 0.00481 0.00477 2.64124 R23 2.26776 -0.01724 0.00000 -0.06582 -0.06582 2.20194 R24 2.60743 0.00461 0.00000 0.07770 0.07857 2.68600 R25 2.28838 -0.03407 0.00000 -0.07040 -0.07040 2.21798 A1 2.07563 0.00089 0.00000 -0.00162 -0.00260 2.07303 A2 2.10182 -0.00169 0.00000 -0.00174 -0.00290 2.09892 A3 2.07045 0.00102 0.00000 0.02418 0.02313 2.09358 A4 1.65818 0.00046 0.00000 0.05812 0.05730 1.71548 A5 2.09750 -0.00059 0.00000 -0.01038 -0.01306 2.08444 A6 2.09219 -0.00024 0.00000 -0.00470 -0.00365 2.08854 A7 1.67972 0.00069 0.00000 0.04459 0.04568 1.72540 A8 1.69232 0.00087 0.00000 -0.05930 -0.06000 1.63232 A9 2.03589 0.00010 0.00000 -0.00110 -0.00040 2.03549 A10 1.61053 0.00065 0.00000 0.03195 0.03169 1.64222 A11 2.09350 0.00043 0.00000 0.00814 0.00800 2.10150 A12 2.07922 -0.00077 0.00000 -0.01110 -0.01074 2.06848 A13 1.72431 -0.00081 0.00000 -0.03791 -0.03676 1.68755 A14 1.78331 -0.00005 0.00000 0.00808 0.00700 1.79030 A15 2.01809 0.00043 0.00000 0.00184 0.00176 2.01985 A16 2.07266 -0.00032 0.00000 -0.00763 -0.00785 2.06482 A17 2.08716 -0.00042 0.00000 0.00073 -0.00051 2.08664 A18 2.08933 0.00089 0.00000 0.02407 0.02325 2.11258 A19 1.57203 -0.00063 0.00000 -0.05381 -0.05351 1.51852 A20 1.87644 -0.00112 0.00000 -0.03762 -0.04104 1.83539 A21 1.73346 0.00179 0.00000 0.07742 0.07920 1.81266 A22 2.21578 0.00018 0.00000 -0.00336 -0.00427 2.21151 A23 2.07706 -0.00044 0.00000 -0.00316 -0.00162 2.07545 A24 1.87060 0.00033 0.00000 0.01966 0.01864 1.88924 A25 1.86230 -0.00002 0.00000 0.02221 0.01900 1.88130 A26 1.65146 -0.00176 0.00000 -0.02452 -0.02384 1.62763 A27 1.59200 0.00316 0.00000 0.01936 0.02071 1.61271 A28 2.21263 0.00024 0.00000 -0.00725 -0.00568 2.20695 A29 1.88797 -0.00068 0.00000 -0.00078 -0.00228 1.88569 A30 2.08981 0.00004 0.00000 0.00269 0.00304 2.09285 A31 1.95283 0.00017 0.00000 0.00905 0.00913 1.96196 A32 1.84143 -0.00019 0.00000 -0.00782 -0.00761 1.83383 A33 1.96784 0.00037 0.00000 0.00062 0.00014 1.96798 A34 1.85774 0.00032 0.00000 0.00647 0.00641 1.86415 A35 1.94232 -0.00021 0.00000 -0.00217 -0.00233 1.93999 A36 1.89446 -0.00048 0.00000 -0.00666 -0.00626 1.88820 A37 1.95817 -0.00033 0.00000 -0.00763 -0.00841 1.94976 A38 1.94829 -0.00058 0.00000 -0.01627 -0.01580 1.93249 A39 1.85793 0.00015 0.00000 0.00834 0.00848 1.86641 A40 1.94920 0.00085 0.00000 0.02021 0.01994 1.96914 A41 1.88844 0.00008 0.00000 0.00605 0.00673 1.89517 A42 1.85539 -0.00017 0.00000 -0.01072 -0.01092 1.84447 A43 1.85809 0.00168 0.00000 0.01413 0.01066 1.86875 A44 2.30807 -0.00345 0.00000 -0.04954 -0.04836 2.25971 A45 2.11674 0.00178 0.00000 0.03655 0.03767 2.15441 A46 1.85045 0.00260 0.00000 -0.00145 -0.00290 1.84756 A47 2.25316 0.00728 0.00000 0.06631 0.06597 2.31912 A48 2.17914 -0.00983 0.00000 -0.06298 -0.06314 2.11600 A49 1.92132 -0.00349 0.00000 -0.00148 -0.00388 1.91744 D1 -1.15731 -0.00034 0.00000 0.06592 0.06747 -1.08984 D2 -2.90622 -0.00132 0.00000 -0.01962 -0.01834 -2.92456 D3 0.60532 0.00091 0.00000 0.03056 0.03075 0.63607 D4 1.69826 0.00072 0.00000 0.15227 0.15269 1.85095 D5 -0.05065 -0.00026 0.00000 0.06673 0.06688 0.01622 D6 -2.82229 0.00197 0.00000 0.11691 0.11597 -2.70632 D7 0.02147 -0.00018 0.00000 0.00517 0.00551 0.02698 D8 2.88506 0.00059 0.00000 0.07757 0.07679 2.96185 D9 -2.83928 -0.00078 0.00000 -0.07543 -0.07516 -2.91444 D10 0.02432 -0.00001 0.00000 -0.00303 -0.00388 0.02043 D11 -1.39933 0.00087 0.00000 -0.09257 -0.09479 -1.49412 D12 0.85404 0.00052 0.00000 -0.12784 -0.12635 0.72769 D13 2.79913 0.00127 0.00000 -0.08646 -0.08809 2.71103 D14 0.71504 0.00047 0.00000 -0.08515 -0.08536 0.62968 D15 2.96841 0.00012 0.00000 -0.12042 -0.11693 2.85149 D16 -1.36969 0.00087 0.00000 -0.07904 -0.07867 -1.44836 D17 2.77274 0.00087 0.00000 -0.08870 -0.08973 2.68300 D18 -1.25708 0.00053 0.00000 -0.12397 -0.12130 -1.37838 D19 0.68801 0.00127 0.00000 -0.08259 -0.08304 0.60497 D20 -0.57379 -0.00084 0.00000 -0.03597 -0.03632 -0.61011 D21 -2.77688 -0.00125 0.00000 -0.04404 -0.04385 -2.82073 D22 1.48878 -0.00084 0.00000 -0.02768 -0.02758 1.46120 D23 1.16940 0.00018 0.00000 -0.00457 -0.00600 1.16341 D24 -1.03368 -0.00024 0.00000 -0.01265 -0.01354 -1.04722 D25 -3.05121 0.00018 0.00000 0.00372 0.00274 -3.04847 D26 2.92507 0.00145 0.00000 0.01439 0.01403 2.93910 D27 0.72198 0.00104 0.00000 0.00631 0.00649 0.72848 D28 -1.29554 0.00146 0.00000 0.02268 0.02277 -1.27278 D29 1.20032 0.00039 0.00000 -0.00149 -0.00332 1.19700 D30 -1.66292 -0.00018 0.00000 -0.07018 -0.07174 -1.73466 D31 2.97198 -0.00010 0.00000 -0.02532 -0.02584 2.94614 D32 0.10874 -0.00066 0.00000 -0.09400 -0.09426 0.01448 D33 -0.63744 0.00021 0.00000 -0.02754 -0.02777 -0.66521 D34 2.78251 -0.00035 0.00000 -0.09622 -0.09620 2.68631 D35 -1.17473 0.00112 0.00000 -0.10212 -0.10341 -1.27814 D36 1.10540 0.00056 0.00000 -0.11345 -0.11406 0.99134 D37 -3.08400 0.00081 0.00000 -0.11045 -0.11080 3.08839 D38 3.00048 0.00067 0.00000 -0.11169 -0.11226 2.88822 D39 -1.00257 0.00011 0.00000 -0.12302 -0.12291 -1.12549 D40 1.09121 0.00035 0.00000 -0.12002 -0.11965 0.97156 D41 0.92774 0.00049 0.00000 -0.10348 -0.10414 0.82360 D42 -3.07531 -0.00007 0.00000 -0.11481 -0.11480 3.09308 D43 -0.98153 0.00018 0.00000 -0.11181 -0.11153 -1.09306 D44 2.80064 -0.00023 0.00000 0.02418 0.02382 2.82447 D45 -1.46946 0.00013 0.00000 0.03186 0.03156 -1.43790 D46 0.59543 -0.00038 0.00000 0.01923 0.01936 0.61479 D47 1.06230 -0.00072 0.00000 -0.01513 -0.01450 1.04780 D48 3.07538 -0.00037 0.00000 -0.00745 -0.00676 3.06862 D49 -1.14292 -0.00088 0.00000 -0.02008 -0.01896 -1.16188 D50 -0.78918 0.00009 0.00000 0.02390 0.02382 -0.76536 D51 1.22390 0.00044 0.00000 0.03158 0.03155 1.25546 D52 -2.99439 -0.00006 0.00000 0.01895 0.01935 -2.97504 D53 0.17682 -0.00099 0.00000 0.12572 0.12471 0.30153 D54 -1.72953 0.00131 0.00000 0.14376 0.14385 -1.58568 D55 1.86971 0.00227 0.00000 0.15505 0.15400 2.02371 D56 1.98895 -0.00269 0.00000 0.01922 0.01829 2.00723 D57 0.08260 -0.00039 0.00000 0.03725 0.03743 0.12003 D58 -2.60134 0.00056 0.00000 0.04854 0.04757 -2.55377 D59 -1.67286 -0.00268 0.00000 0.04581 0.04537 -1.62748 D60 2.70398 -0.00038 0.00000 0.06384 0.06451 2.76850 D61 0.02004 0.00057 0.00000 0.07513 0.07466 0.09470 D62 -1.81731 -0.00083 0.00000 -0.11942 -0.11978 -1.93709 D63 1.35017 -0.00135 0.00000 -0.17361 -0.17234 1.17783 D64 2.80252 -0.00103 0.00000 -0.10041 -0.10206 2.70045 D65 -0.31318 -0.00155 0.00000 -0.15459 -0.15463 -0.46781 D66 0.13238 -0.00123 0.00000 -0.12368 -0.12510 0.00728 D67 -2.98332 -0.00176 0.00000 -0.17786 -0.17767 3.12219 D68 1.71859 0.00117 0.00000 0.03531 0.03337 1.75196 D69 -1.45411 0.00228 0.00000 0.09995 0.09955 -1.35456 D70 -0.16689 0.00017 0.00000 0.00505 0.00615 -0.16074 D71 2.94360 0.00128 0.00000 0.06968 0.07233 3.01593 D72 -2.88867 0.00096 0.00000 0.01839 0.01808 -2.87059 D73 0.22182 0.00208 0.00000 0.08302 0.08426 0.30607 D74 -0.00891 0.00054 0.00000 0.00968 0.00952 0.00061 D75 2.19368 0.00018 0.00000 -0.00203 -0.00253 2.19114 D76 -2.05333 0.00051 0.00000 0.00009 -0.00018 -2.05351 D77 -2.21975 0.00019 0.00000 -0.00123 -0.00100 -2.22075 D78 -0.01716 -0.00017 0.00000 -0.01294 -0.01306 -0.03021 D79 2.01903 0.00016 0.00000 -0.01082 -0.01070 2.00832 D80 2.02466 0.00021 0.00000 -0.00382 -0.00368 2.02098 D81 -2.05593 -0.00015 0.00000 -0.01553 -0.01574 -2.07167 D82 -0.01975 0.00018 0.00000 -0.01341 -0.01338 -0.03313 D83 -0.24520 0.00205 0.00000 0.13317 0.13305 -0.11215 D84 2.87396 0.00241 0.00000 0.17860 0.18016 3.05412 D85 0.25554 -0.00157 0.00000 -0.08798 -0.08840 0.16714 D86 -2.85664 -0.00300 0.00000 -0.15198 -0.14788 -3.00452 Item Value Threshold Converged? Maximum Force 0.034074 0.000450 NO RMS Force 0.003408 0.000300 NO Maximum Displacement 0.369140 0.001800 NO RMS Displacement 0.079241 0.001200 NO Predicted change in Energy=-8.018416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901699 0.799524 -0.175584 2 6 0 -1.620270 0.420821 0.118322 3 6 0 -2.225854 3.062860 0.139715 4 6 0 -3.224427 2.160599 -0.149857 5 1 0 -3.591697 0.092732 -0.596995 6 1 0 -4.171462 2.487817 -0.536082 7 6 0 -0.562142 1.481529 -1.598835 8 1 0 -0.775793 0.621369 -2.188014 9 6 0 -1.171485 2.716380 -1.690514 10 1 0 -2.014283 2.963009 -2.293486 11 1 0 -2.385514 4.116931 -0.005230 12 1 0 -1.306007 -0.585846 -0.090162 13 6 0 -1.192109 2.689644 1.193668 14 1 0 -0.302348 3.293970 1.128531 15 1 0 -1.660690 2.922872 2.143136 16 6 0 -0.841984 1.169039 1.183873 17 1 0 0.217466 0.983670 1.084322 18 1 0 -1.125854 0.742422 2.141047 19 6 0 0.814257 1.680666 -1.097571 20 6 0 -0.155868 3.755651 -1.375046 21 8 0 0.982026 3.053141 -0.893413 22 8 0 1.640248 0.891618 -0.867629 23 8 0 -0.169741 4.928057 -1.428485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368158 0.000000 3 C 2.383038 2.710638 0.000000 4 C 1.399050 2.381610 1.376617 0.000000 5 H 1.073889 2.122697 3.351109 2.147300 0.000000 6 H 2.143033 3.348029 2.138403 1.073833 2.465009 7 C 2.822109 2.278895 2.879428 3.106194 3.480035 8 H 2.932761 2.464253 3.671768 3.538237 3.277211 9 C 2.993825 2.956836 2.140440 2.626230 3.733194 10 H 3.154946 3.526298 2.444422 2.589103 3.688469 11 H 3.361645 3.776518 1.075902 2.133524 4.242551 12 H 2.114895 1.074991 3.769884 3.350651 2.437565 13 C 2.893113 2.547008 1.522740 2.493043 3.963388 14 H 3.831397 3.318498 2.175097 3.384871 4.903588 15 H 3.380115 3.218969 2.086313 2.878220 4.387117 16 C 2.495415 1.516892 2.567474 2.904834 3.448311 17 H 3.369045 2.151100 3.344417 3.841222 4.257971 18 H 2.919532 2.106962 3.255728 3.415183 3.741570 19 C 3.928714 2.998754 3.561406 4.176058 4.710046 20 C 4.209155 3.936460 2.656935 3.668969 5.082053 21 O 4.547239 3.837272 3.370155 4.363915 5.456264 22 O 4.595290 3.438710 4.547063 5.078442 5.299500 23 O 5.106676 4.981146 3.188387 4.315648 5.981766 6 7 8 9 10 6 H 0.000000 7 C 3.894773 0.000000 8 H 4.212253 1.064262 0.000000 9 C 3.222548 1.380058 2.189326 0.000000 10 H 2.822711 2.187702 2.651086 1.065228 0.000000 11 H 2.474960 3.579052 4.424330 2.505113 2.589490 12 H 4.225764 2.665233 2.477797 3.672045 4.236823 13 C 3.450988 3.107165 3.985831 2.884379 3.593179 14 H 4.288457 3.284960 4.285606 3.005998 3.840632 15 H 3.697494 4.157719 4.983856 3.870249 4.450871 16 C 3.972763 2.814147 3.416716 3.280995 4.084683 17 H 4.914352 2.838130 3.438897 3.554037 4.506448 18 H 4.414652 3.853669 4.344878 4.310388 5.038392 19 C 5.081747 1.478308 2.199871 2.316776 3.327950 20 C 4.293747 2.320943 3.296809 1.486971 2.219351 21 O 5.196702 2.313447 3.267940 2.320859 3.308503 22 O 6.036037 2.394405 2.766533 3.451483 4.436138 23 O 4.771260 3.472975 4.414945 2.442062 2.830543 11 12 13 14 15 11 H 0.000000 12 H 4.825833 0.000000 13 C 2.213306 3.519947 0.000000 14 H 2.510431 4.188737 1.077556 0.000000 15 H 2.562543 4.174269 1.084183 1.735577 0.000000 16 C 3.533627 2.217680 1.560424 2.193080 2.160183 17 H 4.216628 2.482693 2.215672 2.368469 2.899837 18 H 4.192918 2.602891 2.166470 2.865964 2.245087 19 C 4.167389 3.263046 3.208320 2.967337 4.262701 20 C 2.641636 4.671440 2.967904 2.550001 3.916071 21 O 3.641544 4.372932 3.035604 2.407462 4.027598 22 O 5.230023 3.386410 3.937523 3.678265 4.907839 23 O 2.755581 5.786651 3.596027 3.037459 4.358918 16 17 18 19 20 16 C 0.000000 17 H 1.080142 0.000000 18 H 1.085710 1.726087 0.000000 19 C 2.865289 2.366986 3.890113 0.000000 20 C 3.702618 3.724480 4.731103 2.307314 0.000000 21 O 3.345440 2.962887 4.357812 1.397682 1.421370 22 O 3.232197 2.417208 4.089708 1.165217 3.418507 23 O 4.626720 4.692794 5.583480 3.409297 1.173705 21 22 23 21 O 0.000000 22 O 2.259669 0.000000 23 O 2.264548 4.459087 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 -2.434704 -0.126721 -0.733163 2 6 0 -1.695812 -1.150389 -0.205907 3 6 0 -0.999810 1.396779 0.406529 4 6 0 -2.090581 1.189622 -0.407337 5 1 0 -3.138309 -0.317481 -1.521699 6 1 0 -2.548441 2.003515 -0.937488 7 6 0 0.308348 -0.634375 -1.160073 8 1 0 -0.016591 -1.187808 -2.009060 9 6 0 0.412718 0.738130 -1.060586 10 1 0 0.087823 1.451464 -1.781910 11 1 0 -0.595783 2.385705 0.534410 12 1 0 -1.814842 -2.144216 -0.598011 13 6 0 -0.757581 0.429791 1.557613 14 1 0 0.252409 0.479044 1.929932 15 1 0 -1.403535 0.775429 2.356819 16 6 0 -1.157887 -1.037304 1.207885 17 1 0 -0.353896 -1.740557 1.368321 18 1 0 -1.956045 -1.346753 1.875682 19 6 0 1.301260 -1.241350 -0.248426 20 6 0 1.568551 1.049359 -0.178389 21 8 0 1.972489 -0.191588 0.384795 22 8 0 1.516227 -2.365520 -0.029877 23 8 0 2.106308 2.052159 0.109348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245575 0.9051728 0.6853301 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 827.2604438305 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 -0.027531 -0.008614 0.033243 Ang= -5.05 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) = -605.597962052 A.U. after 16 cycles NFock= 16 Conv=0.63D-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 -0.009745837 0.010091728 -0.000355024 2 6 0.014858265 0.000069394 -0.003641705 3 6 0.005169095 0.003986833 -0.004792735 4 6 -0.004838498 -0.014552887 0.002966773 5 1 0.000645811 0.001598488 -0.001546591 6 1 0.001849158 0.000855976 -0.001935448 7 6 -0.009825176 -0.006009925 0.001014464 8 1 -0.001115125 0.000782966 -0.000952479 9 6 -0.000459380 0.007130291 0.006456264 10 1 0.004744977 0.000492885 -0.003657898 11 1 -0.002631324 -0.001214318 0.002721230 12 1 -0.000269412 0.000370635 0.002579796 13 6 -0.000046769 -0.000931054 0.002003910 14 1 -0.000132378 0.000378584 -0.001679380 15 1 0.000940964 0.000347968 0.000399057 16 6 -0.000192823 -0.002638369 0.003475835 17 1 -0.001951905 0.001754987 0.000472941 18 1 -0.001484546 0.000303427 -0.000398796 19 6 -0.043708895 0.034920508 -0.012492551 20 6 0.014615642 -0.037366098 0.006245718 21 8 -0.007099369 0.003518905 -0.006284018 22 8 0.044924583 -0.034821073 0.011753777 23 8 -0.004247060 0.030930147 -0.002353139 ------------------------------------------------------------------- Cartesian Forces: Max 0.044924583 RMS 0.012315727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057745015 RMS 0.005548125 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 --- -0.12696 -0.00151 0.00333 0.00657 0.00910 Eigenvalues --- 0.01445 0.01653 0.01810 0.02205 0.02339 Eigenvalues --- 0.02573 0.02785 0.03008 0.03147 0.03521 Eigenvalues --- 0.03717 0.04279 0.04429 0.04537 0.04687 Eigenvalues --- 0.05220 0.05324 0.05610 0.06148 0.06793 Eigenvalues --- 0.07244 0.08319 0.09270 0.09801 0.10050 Eigenvalues --- 0.10387 0.11196 0.11567 0.12441 0.13117 Eigenvalues --- 0.14958 0.17049 0.18027 0.20900 0.22901 Eigenvalues --- 0.24442 0.27073 0.27660 0.28632 0.29042 Eigenvalues --- 0.29546 0.29762 0.29944 0.30098 0.30138 Eigenvalues --- 0.30202 0.30342 0.30560 0.30966 0.31578 Eigenvalues --- 0.32665 0.34977 0.36186 0.36711 0.42419 Eigenvalues --- 0.59935 0.71650 0.78382 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 -0.63161 -0.44191 -0.21717 0.18267 -0.15131 R1 D73 D58 R25 D72 1 0.13756 0.13076 0.12728 -0.11958 0.11050 RFO step: Lambda0=1.845971405D-03 Lambda=-1.06669344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.08683828 RMS(Int)= 0.00517453 Iteration 2 RMS(Cart)= 0.00603544 RMS(Int)= 0.00110638 Iteration 3 RMS(Cart)= 0.00005294 RMS(Int)= 0.00110532 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58544 0.00870 0.00000 0.01517 0.01549 2.60094 R2 2.64382 -0.00945 0.00000 -0.00030 0.00076 2.64458 R3 2.02936 -0.00086 0.00000 -0.00473 -0.00473 2.02463 R4 4.30649 -0.00279 0.00000 0.17753 0.17699 4.48348 R5 2.03144 -0.00093 0.00000 -0.00580 -0.00580 2.02564 R6 2.86651 -0.00001 0.00000 -0.00572 -0.00537 2.86114 R7 2.60143 0.00535 0.00000 0.00408 0.00477 2.60620 R8 4.04484 0.00102 0.00000 0.00519 0.00494 4.04978 R9 2.03316 -0.00117 0.00000 -0.00297 -0.00297 2.03019 R10 2.87756 0.00110 0.00000 0.00675 0.00642 2.88398 R11 2.02925 -0.00067 0.00000 -0.00199 -0.00199 2.02726 R12 2.01116 0.00012 0.00000 0.00042 0.00042 2.01158 R13 2.60793 0.00112 0.00000 -0.00723 -0.00851 2.59942 R14 2.79360 0.00203 0.00000 -0.01937 -0.02053 2.77306 R15 2.01299 -0.00157 0.00000 -0.00652 -0.00652 2.00647 R16 2.80997 -0.00101 0.00000 -0.00347 -0.00238 2.80759 R17 2.03629 0.00020 0.00000 0.00064 0.00064 2.03692 R18 2.04881 0.00002 0.00000 -0.00245 -0.00245 2.04636 R19 2.94877 -0.00043 0.00000 0.00023 0.00026 2.94904 R20 2.04117 -0.00226 0.00000 -0.00594 -0.00594 2.03523 R21 2.05169 -0.00008 0.00000 -0.00050 -0.00050 2.05119 R22 2.64124 -0.00025 0.00000 0.02615 0.02572 2.66695 R23 2.20194 0.05775 0.00000 0.08702 0.08702 2.28896 R24 2.68600 -0.01065 0.00000 -0.10181 -0.10084 2.58516 R25 2.21798 0.03105 0.00000 0.08425 0.08425 2.30223 A1 2.07303 0.00082 0.00000 0.00854 0.00783 2.08086 A2 2.09892 0.00031 0.00000 0.00120 0.00078 2.09970 A3 2.09358 -0.00119 0.00000 0.00057 0.00017 2.09376 A4 1.71548 -0.00252 0.00000 -0.01657 -0.01733 1.69815 A5 2.08444 0.00061 0.00000 -0.01439 -0.01392 2.07052 A6 2.08854 -0.00089 0.00000 -0.00180 -0.00229 2.08626 A7 1.72540 -0.00001 0.00000 0.01808 0.01854 1.74394 A8 1.63232 0.00367 0.00000 -0.01824 -0.01825 1.61407 A9 2.03549 -0.00015 0.00000 0.02349 0.02338 2.05887 A10 1.64222 -0.00103 0.00000 0.00968 0.00930 1.65152 A11 2.10150 0.00002 0.00000 0.00993 0.01004 2.11154 A12 2.06848 -0.00039 0.00000 0.00128 0.00078 2.06926 A13 1.68755 0.00060 0.00000 0.00609 0.00639 1.69394 A14 1.79030 0.00197 0.00000 0.00891 0.00893 1.79923 A15 2.01985 -0.00030 0.00000 -0.02194 -0.02183 1.99802 A16 2.06482 -0.00003 0.00000 -0.00552 -0.00537 2.05945 A17 2.08664 0.00117 0.00000 0.00908 0.00895 2.09560 A18 2.11258 -0.00131 0.00000 -0.00111 -0.00120 2.11138 A19 1.51852 -0.00035 0.00000 -0.01964 -0.01874 1.49978 A20 1.83539 0.00133 0.00000 -0.00961 -0.00994 1.82545 A21 1.81266 0.00164 0.00000 -0.00073 -0.00047 1.81219 A22 2.21151 0.00099 0.00000 0.01884 0.01905 2.23056 A23 2.07545 0.00090 0.00000 0.00949 0.01069 2.08614 A24 1.88924 -0.00295 0.00000 -0.01192 -0.01413 1.87511 A25 1.88130 -0.00119 0.00000 -0.01821 -0.02016 1.86114 A26 1.62763 0.00048 0.00000 0.03764 0.03729 1.66491 A27 1.61271 0.00272 0.00000 -0.00582 -0.00275 1.60996 A28 2.20695 -0.00045 0.00000 -0.02540 -0.02394 2.18301 A29 1.88569 0.00024 0.00000 0.00050 -0.00179 1.88390 A30 2.09285 -0.00063 0.00000 0.01858 0.01895 2.11180 A31 1.96196 -0.00068 0.00000 -0.01382 -0.01368 1.94828 A32 1.83383 -0.00002 0.00000 -0.00133 -0.00116 1.83267 A33 1.96798 0.00042 0.00000 0.01358 0.01298 1.98095 A34 1.86415 0.00013 0.00000 -0.00123 -0.00136 1.86280 A35 1.93999 0.00026 0.00000 0.00468 0.00483 1.94483 A36 1.88820 -0.00012 0.00000 -0.00273 -0.00247 1.88573 A37 1.94976 -0.00076 0.00000 -0.00756 -0.00748 1.94227 A38 1.93249 0.00062 0.00000 -0.00030 -0.00029 1.93220 A39 1.86641 0.00037 0.00000 -0.00593 -0.00598 1.86042 A40 1.96914 -0.00079 0.00000 -0.00050 -0.00079 1.96835 A41 1.89517 0.00028 0.00000 0.00449 0.00467 1.89983 A42 1.84447 0.00041 0.00000 0.01067 0.01067 1.85514 A43 1.86875 -0.00065 0.00000 -0.00394 -0.00989 1.85886 A44 2.25971 0.00662 0.00000 0.08327 0.08612 2.34583 A45 2.15441 -0.00593 0.00000 -0.07990 -0.07708 2.07733 A46 1.84756 0.00152 0.00000 0.01699 0.01408 1.86164 A47 2.31912 -0.00516 0.00000 -0.05773 -0.05651 2.26261 A48 2.11600 0.00366 0.00000 0.03960 0.04062 2.15662 A49 1.91744 0.00201 0.00000 0.01860 0.01243 1.92987 D1 -1.08984 -0.00191 0.00000 0.01510 0.01533 -1.07451 D2 -2.92456 -0.00051 0.00000 0.00834 0.00816 -2.91641 D3 0.63607 0.00069 0.00000 -0.01669 -0.01680 0.61928 D4 1.85095 -0.00236 0.00000 0.07313 0.07334 1.92429 D5 0.01622 -0.00097 0.00000 0.06636 0.06617 0.08239 D6 -2.70632 0.00023 0.00000 0.04133 0.04121 -2.66511 D7 0.02698 0.00040 0.00000 0.03543 0.03530 0.06227 D8 2.96185 -0.00067 0.00000 0.04837 0.04827 3.01012 D9 -2.91444 0.00067 0.00000 -0.02249 -0.02258 -2.93702 D10 0.02043 -0.00040 0.00000 -0.00955 -0.00960 0.01083 D11 -1.49412 0.00063 0.00000 -0.08756 -0.08776 -1.58188 D12 0.72769 0.00175 0.00000 -0.07512 -0.07456 0.65313 D13 2.71103 -0.00033 0.00000 -0.09233 -0.09412 2.61691 D14 0.62968 0.00058 0.00000 -0.10231 -0.10229 0.52739 D15 2.85149 0.00170 0.00000 -0.08987 -0.08909 2.76239 D16 -1.44836 -0.00039 0.00000 -0.10708 -0.10865 -1.55701 D17 2.68300 0.00119 0.00000 -0.07934 -0.07952 2.60348 D18 -1.37838 0.00231 0.00000 -0.06690 -0.06632 -1.44470 D19 0.60497 0.00022 0.00000 -0.08411 -0.08588 0.51908 D20 -0.61011 -0.00059 0.00000 -0.02902 -0.02899 -0.63909 D21 -2.82073 0.00055 0.00000 -0.02232 -0.02203 -2.84276 D22 1.46120 -0.00046 0.00000 -0.03151 -0.03118 1.43002 D23 1.16341 -0.00151 0.00000 -0.05949 -0.06022 1.10319 D24 -1.04722 -0.00037 0.00000 -0.05279 -0.05325 -1.10047 D25 -3.04847 -0.00137 0.00000 -0.06198 -0.06241 -3.11088 D26 2.93910 0.00039 0.00000 -0.04469 -0.04511 2.89399 D27 0.72848 0.00153 0.00000 -0.03799 -0.03815 0.69033 D28 -1.27278 0.00052 0.00000 -0.04718 -0.04730 -1.32008 D29 1.19700 0.00083 0.00000 0.01704 0.01673 1.21373 D30 -1.73466 0.00160 0.00000 0.00265 0.00239 -1.73228 D31 2.94614 0.00091 0.00000 0.03186 0.03191 2.97806 D32 0.01448 0.00169 0.00000 0.01747 0.01756 0.03205 D33 -0.66521 -0.00076 0.00000 0.00067 0.00062 -0.66459 D34 2.68631 0.00002 0.00000 -0.01372 -0.01372 2.67258 D35 -1.27814 0.00121 0.00000 -0.07756 -0.07792 -1.35605 D36 0.99134 0.00053 0.00000 -0.09432 -0.09420 0.89714 D37 3.08839 0.00018 0.00000 -0.07310 -0.07198 3.01641 D38 2.88822 0.00129 0.00000 -0.09037 -0.09097 2.79726 D39 -1.12549 0.00061 0.00000 -0.10713 -0.10725 -1.23274 D40 0.97156 0.00026 0.00000 -0.08591 -0.08503 0.88653 D41 0.82360 0.00092 0.00000 -0.07140 -0.07223 0.75137 D42 3.09308 0.00023 0.00000 -0.08816 -0.08851 3.00456 D43 -1.09306 -0.00011 0.00000 -0.06694 -0.06629 -1.15935 D44 2.82447 0.00048 0.00000 -0.03852 -0.03886 2.78561 D45 -1.43790 0.00028 0.00000 -0.04765 -0.04786 -1.48575 D46 0.61479 0.00034 0.00000 -0.04465 -0.04472 0.57007 D47 1.04780 0.00065 0.00000 -0.05582 -0.05563 0.99217 D48 3.06862 0.00045 0.00000 -0.06495 -0.06462 3.00400 D49 -1.16188 0.00051 0.00000 -0.06195 -0.06149 -1.22337 D50 -0.76536 -0.00103 0.00000 -0.06017 -0.06018 -0.82554 D51 1.25546 -0.00123 0.00000 -0.06931 -0.06917 1.18629 D52 -2.97504 -0.00117 0.00000 -0.06630 -0.06604 -3.04108 D53 0.30153 -0.00223 0.00000 0.07274 0.07135 0.37288 D54 -1.58568 -0.00157 0.00000 0.05189 0.05181 -1.53387 D55 2.02371 0.00045 0.00000 0.05954 0.06011 2.08382 D56 2.00723 -0.00126 0.00000 0.04663 0.04579 2.05303 D57 0.12003 -0.00061 0.00000 0.02579 0.02625 0.14628 D58 -2.55377 0.00142 0.00000 0.03343 0.03455 -2.51922 D59 -1.62748 -0.00347 0.00000 0.08284 0.08194 -1.54555 D60 2.76850 -0.00281 0.00000 0.06200 0.06239 2.83089 D61 0.09470 -0.00079 0.00000 0.06964 0.07070 0.16539 D62 -1.93709 -0.00106 0.00000 -0.14754 -0.14422 -2.08131 D63 1.17783 0.00033 0.00000 -0.17318 -0.17226 1.00557 D64 2.70045 -0.00184 0.00000 -0.12672 -0.12487 2.57559 D65 -0.46781 -0.00046 0.00000 -0.15236 -0.15290 -0.62071 D66 0.00728 0.00001 0.00000 -0.16337 -0.16102 -0.15375 D67 3.12219 0.00140 0.00000 -0.18902 -0.18906 2.93314 D68 1.75196 0.00044 0.00000 0.01999 0.01948 1.77144 D69 -1.35456 -0.00052 0.00000 0.05835 0.05669 -1.29786 D70 -0.16074 0.00068 0.00000 0.04138 0.04216 -0.11858 D71 3.01593 -0.00028 0.00000 0.07974 0.07937 3.09530 D72 -2.87059 0.00252 0.00000 0.06192 0.06330 -2.80729 D73 0.30607 0.00156 0.00000 0.10028 0.10052 0.40659 D74 0.00061 0.00070 0.00000 0.05736 0.05735 0.05796 D75 2.19114 0.00031 0.00000 0.05051 0.05040 2.24154 D76 -2.05351 0.00053 0.00000 0.06627 0.06617 -1.98734 D77 -2.22075 0.00107 0.00000 0.06125 0.06135 -2.15939 D78 -0.03021 0.00068 0.00000 0.05440 0.05440 0.02419 D79 2.00832 0.00089 0.00000 0.07016 0.07017 2.07850 D80 2.02098 0.00084 0.00000 0.06173 0.06176 2.08274 D81 -2.07167 0.00045 0.00000 0.05488 0.05481 -2.01686 D82 -0.03313 0.00067 0.00000 0.07064 0.07058 0.03745 D83 -0.11215 0.00034 0.00000 0.19046 0.19175 0.07960 D84 3.05412 -0.00117 0.00000 0.21119 0.21176 -3.01730 D85 0.16714 -0.00061 0.00000 -0.14716 -0.14765 0.01949 D86 -3.00452 0.00001 0.00000 -0.18237 -0.18439 3.09428 Item Value Threshold Converged? Maximum Force 0.057745 0.000450 NO RMS Force 0.005548 0.000300 NO Maximum Displacement 0.518907 0.001800 NO RMS Displacement 0.087420 0.001200 NO Predicted change in Energy=-5.635757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933969 0.812221 -0.179063 2 6 0 -1.666071 0.374816 0.129925 3 6 0 -2.173295 3.047042 0.136401 4 6 0 -3.212179 2.183190 -0.140211 5 1 0 -3.660753 0.129627 -0.571134 6 1 0 -4.156298 2.550282 -0.493390 7 6 0 -0.523819 1.504177 -1.616160 8 1 0 -0.685947 0.622359 -2.189948 9 6 0 -1.170078 2.713332 -1.727699 10 1 0 -2.022475 2.895986 -2.333856 11 1 0 -2.294846 4.109407 0.032515 12 1 0 -1.401558 -0.637933 -0.101145 13 6 0 -1.131232 2.627837 1.169582 14 1 0 -0.213029 3.180594 1.054613 15 1 0 -1.551521 2.916798 2.124832 16 6 0 -0.870510 1.089541 1.201651 17 1 0 0.175140 0.842223 1.128357 18 1 0 -1.210447 0.695968 2.154402 19 6 0 0.805770 1.766517 -1.053347 20 6 0 -0.180964 3.787767 -1.454598 21 8 0 0.967443 3.168481 -1.043389 22 8 0 1.683709 1.070456 -0.593036 23 8 0 -0.318302 4.997784 -1.489592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376358 0.000000 3 C 2.381715 2.719947 0.000000 4 C 1.399452 2.394502 1.379142 0.000000 5 H 1.071387 2.128464 3.350290 2.145702 0.000000 6 H 2.147963 3.364877 2.139090 1.072778 2.472080 7 C 2.890134 2.372553 2.858789 3.141140 3.580757 8 H 3.022136 2.530559 3.674669 3.608249 3.422399 9 C 3.020564 3.027446 2.143052 2.640330 3.770495 10 H 3.133054 3.543097 2.479462 2.595294 3.666590 11 H 3.365216 3.788405 1.074330 2.140477 4.250734 12 H 2.111232 1.071924 3.772406 3.352404 2.431872 13 C 2.892259 2.538315 1.526137 2.498721 3.958487 14 H 3.812435 3.292228 2.168777 3.378952 4.882443 15 H 3.412966 3.233334 2.087445 2.902823 4.414229 16 C 2.498227 1.514050 2.581437 2.912056 3.442333 17 H 3.372951 2.146018 3.370512 3.857640 4.255600 18 H 2.903291 2.099819 3.244527 3.388806 3.708543 19 C 3.957360 3.073591 3.453994 4.141418 4.781398 20 C 4.249694 4.045304 2.655058 3.672947 5.125566 21 O 4.638969 4.014552 3.357214 4.388139 5.556785 22 O 4.643383 3.496800 4.394935 5.041125 5.426685 23 O 5.106676 5.080467 3.144876 4.256441 5.976160 6 7 8 9 10 6 H 0.000000 7 C 3.943329 0.000000 8 H 4.317236 1.064482 0.000000 9 C 3.235368 1.375553 2.195501 0.000000 10 H 2.839018 2.167531 2.641287 1.061777 0.000000 11 H 2.484441 3.555543 4.437048 2.512465 2.673254 12 H 4.231686 2.766646 2.542348 3.732323 4.226005 13 C 3.452899 3.064624 3.937850 2.898802 3.624955 14 H 4.282870 3.168594 4.158773 2.979183 3.851859 15 H 3.711372 4.128764 4.962962 3.876711 4.483540 16 C 3.975340 2.869177 3.428595 3.362667 4.134014 17 H 4.930403 2.908453 3.435252 3.669838 4.586324 18 H 4.373479 3.916860 4.376516 4.375167 5.063983 19 C 5.054696 1.467443 2.196856 2.292419 3.303691 20 C 4.273004 2.314829 3.288701 1.485712 2.227001 21 O 5.190124 2.306911 3.245155 2.290074 3.267900 22 O 6.025404 2.471453 2.892436 3.482902 4.483170 23 O 4.659710 3.501934 4.446347 2.449681 2.834527 11 12 13 14 15 11 H 0.000000 12 H 4.832500 0.000000 13 C 2.200447 3.514694 0.000000 14 H 2.498267 4.162875 1.077894 0.000000 15 H 2.520443 4.196853 1.082887 1.733931 0.000000 16 C 3.537682 2.227881 1.560563 2.196908 2.157524 17 H 4.239833 2.487672 2.212854 2.371517 2.877183 18 H 4.162917 2.627415 2.169853 2.894433 2.247063 19 C 4.035102 3.400053 3.071687 2.735153 4.120776 20 C 2.604506 4.786283 3.022378 2.581826 3.930563 21 O 3.561662 4.581351 3.097414 2.407337 4.055385 22 O 5.045338 3.560817 3.668262 3.281013 4.611128 23 O 2.648160 5.904450 3.653589 3.128297 4.349183 16 17 18 19 20 16 C 0.000000 17 H 1.076997 0.000000 18 H 1.085445 1.730320 0.000000 19 C 2.890195 2.451906 3.937112 0.000000 20 C 3.848578 3.933789 4.862502 2.284754 0.000000 21 O 3.569351 3.279589 4.591556 1.411291 1.368008 22 O 3.121746 2.300231 4.008090 1.211265 3.406329 23 O 4.777246 4.936176 5.707909 3.448904 1.218289 21 22 23 21 O 0.000000 22 O 2.262204 0.000000 23 O 2.280041 4.498418 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 -2.457271 0.187742 -0.738908 2 6 0 -1.868694 -0.988527 -0.333531 3 6 0 -0.837673 1.369475 0.546774 4 6 0 -1.956154 1.403228 -0.259386 5 1 0 -3.200404 0.182491 -1.510656 6 1 0 -2.322544 2.329900 -0.656740 7 6 0 0.289013 -0.569225 -1.226555 8 1 0 -0.064585 -1.051984 -2.106915 9 6 0 0.491369 0.776555 -1.026365 10 1 0 0.198708 1.544283 -1.698908 11 1 0 -0.324809 2.273331 0.819168 12 1 0 -2.112662 -1.891854 -0.856504 13 6 0 -0.702106 0.235769 1.559408 14 1 0 0.321162 0.100914 1.870197 15 1 0 -1.250920 0.570970 2.430665 16 6 0 -1.333480 -1.107633 1.077747 17 1 0 -0.654829 -1.939983 1.158667 18 1 0 -2.181971 -1.343764 1.712173 19 6 0 1.190131 -1.289104 -0.319279 20 6 0 1.685428 0.935384 -0.156689 21 8 0 2.047297 -0.320914 0.246068 22 8 0 1.289852 -2.442318 0.037534 23 8 0 2.236537 1.951195 0.228843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274792 0.8930118 0.6754845 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 823.7073178809 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= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998488 -0.037474 0.000322 0.040216 Ang= -6.30 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) = -605.594308457 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0022 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 0.001920083 0.004134447 0.005251482 2 6 -0.002621376 0.004788858 -0.005634139 3 6 0.000113428 0.002179484 0.000650664 4 6 0.001326984 -0.008220261 0.003671699 5 1 0.000722304 0.000378460 -0.004687403 6 1 0.001349053 0.000471422 -0.003025833 7 6 -0.002017189 -0.012080641 0.002344955 8 1 -0.003687307 -0.000302498 0.002303236 9 6 -0.001151613 0.000109389 0.002586359 10 1 0.001932289 0.003262699 -0.003337123 11 1 -0.003412250 -0.000624348 0.000107050 12 1 0.001723448 -0.001505941 0.002934516 13 6 0.000678468 -0.001173863 -0.000573374 14 1 0.000502024 0.000466616 -0.000724267 15 1 0.000842990 0.001045333 0.000950001 16 6 -0.002242090 -0.002514600 0.000432756 17 1 0.000292966 0.002373085 -0.000099099 18 1 -0.001210131 0.000323567 -0.000116800 19 6 0.032567718 -0.009019086 0.013097745 20 6 -0.014241948 0.046056771 -0.001072721 21 8 0.005091987 -0.000580896 0.005230134 22 8 -0.026155647 0.012799081 -0.019225378 23 8 0.007675810 -0.042367077 -0.001064460 ------------------------------------------------------------------- Cartesian Forces: Max 0.046056771 RMS 0.010254266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042914139 RMS 0.004679466 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 --- -0.12637 -0.00493 0.00451 0.00849 0.01002 Eigenvalues --- 0.01513 0.01633 0.01816 0.02191 0.02338 Eigenvalues --- 0.02622 0.02792 0.03024 0.03133 0.03517 Eigenvalues --- 0.03712 0.04336 0.04459 0.04529 0.04684 Eigenvalues --- 0.05116 0.05329 0.05586 0.06111 0.06756 Eigenvalues --- 0.07071 0.08237 0.09237 0.09807 0.09926 Eigenvalues --- 0.10401 0.11257 0.11516 0.12509 0.13116 Eigenvalues --- 0.14934 0.17043 0.18066 0.20865 0.22794 Eigenvalues --- 0.24283 0.26582 0.27579 0.28586 0.29040 Eigenvalues --- 0.29530 0.29745 0.29943 0.30096 0.30134 Eigenvalues --- 0.30198 0.30348 0.30531 0.30937 0.31559 Eigenvalues --- 0.32598 0.34801 0.36308 0.36711 0.42452 Eigenvalues --- 0.60081 0.70805 0.81739 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.62948 0.44446 0.21462 -0.18924 0.14831 R1 D73 D58 D72 R25 1 -0.14012 -0.13400 -0.12793 -0.11079 0.11064 RFO step: Lambda0=5.628880738D-05 Lambda=-1.03788077D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11110626 RMS(Int)= 0.00495851 Iteration 2 RMS(Cart)= 0.00617519 RMS(Int)= 0.00127635 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00127629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60094 -0.00344 0.00000 -0.00882 -0.00887 2.59207 R2 2.64458 -0.00542 0.00000 0.00049 0.00130 2.64588 R3 2.02463 0.00098 0.00000 0.00205 0.00205 2.02668 R4 4.48348 -0.00257 0.00000 -0.08225 -0.08276 4.40072 R5 2.02564 0.00122 0.00000 0.00261 0.00261 2.02826 R6 2.86114 -0.00022 0.00000 0.00366 0.00406 2.86520 R7 2.60620 -0.00022 0.00000 -0.00931 -0.00847 2.59773 R8 4.04978 0.00038 0.00000 0.09155 0.09125 4.14103 R9 2.03019 -0.00024 0.00000 -0.00032 -0.00032 2.02987 R10 2.88398 0.00000 0.00000 -0.00623 -0.00635 2.87763 R11 2.02726 -0.00003 0.00000 0.00019 0.00019 2.02744 R12 2.01158 -0.00043 0.00000 -0.00123 -0.00123 2.01035 R13 2.59942 0.00347 0.00000 0.00020 -0.00149 2.59793 R14 2.77306 0.00345 0.00000 0.01562 0.01450 2.78756 R15 2.00647 0.00092 0.00000 0.00191 0.00191 2.00838 R16 2.80759 0.00190 0.00000 -0.00238 -0.00167 2.80592 R17 2.03692 0.00074 0.00000 0.00136 0.00136 2.03828 R18 2.04636 0.00079 0.00000 0.00204 0.00204 2.04840 R19 2.94904 0.00024 0.00000 -0.00100 -0.00064 2.94839 R20 2.03523 -0.00025 0.00000 0.00160 0.00160 2.03683 R21 2.05119 0.00016 0.00000 -0.00062 -0.00062 2.05058 R22 2.66695 0.00096 0.00000 -0.01354 -0.01351 2.65344 R23 2.28896 -0.03362 0.00000 -0.02928 -0.02928 2.25968 R24 2.58516 0.00763 0.00000 0.03134 0.03245 2.61761 R25 2.30223 -0.04291 0.00000 -0.03123 -0.03123 2.27100 A1 2.08086 0.00122 0.00000 0.00144 0.00024 2.08110 A2 2.09970 -0.00056 0.00000 -0.00153 -0.00154 2.09816 A3 2.09376 -0.00081 0.00000 -0.00635 -0.00645 2.08731 A4 1.69815 -0.00125 0.00000 -0.01910 -0.02048 1.67767 A5 2.07052 0.00083 0.00000 0.01342 0.01344 2.08396 A6 2.08626 -0.00056 0.00000 0.00509 0.00511 2.09137 A7 1.74394 -0.00071 0.00000 -0.02158 -0.01959 1.72435 A8 1.61407 0.00227 0.00000 0.03750 0.03657 1.65064 A9 2.05887 -0.00041 0.00000 -0.01730 -0.01713 2.04174 A10 1.65152 -0.00240 0.00000 -0.00713 -0.00813 1.64339 A11 2.11154 -0.00013 0.00000 -0.00811 -0.00829 2.10325 A12 2.06926 -0.00047 0.00000 0.00219 0.00222 2.07148 A13 1.69394 0.00020 0.00000 0.00067 0.00241 1.69635 A14 1.79923 0.00198 0.00000 -0.01668 -0.01789 1.78134 A15 1.99802 0.00075 0.00000 0.01656 0.01665 2.01467 A16 2.05945 0.00105 0.00000 0.00725 0.00721 2.06666 A17 2.09560 0.00004 0.00000 -0.00230 -0.00257 2.09303 A18 2.11138 -0.00130 0.00000 -0.00835 -0.00835 2.10302 A19 1.49978 -0.00085 0.00000 0.02580 0.02834 1.52813 A20 1.82545 -0.00063 0.00000 0.02722 0.02295 1.84840 A21 1.81219 0.00384 0.00000 -0.04941 -0.04773 1.76445 A22 2.23056 -0.00005 0.00000 -0.01038 -0.01029 2.22026 A23 2.08614 -0.00014 0.00000 -0.00045 0.00019 2.08633 A24 1.87511 -0.00068 0.00000 0.00583 0.00521 1.88032 A25 1.86114 -0.00039 0.00000 0.02297 0.01753 1.87867 A26 1.66491 -0.00034 0.00000 -0.04314 -0.04213 1.62278 A27 1.60996 0.00180 0.00000 0.01278 0.01670 1.62666 A28 2.18301 0.00030 0.00000 0.01281 0.01459 2.19760 A29 1.88390 0.00048 0.00000 0.00499 0.00320 1.88710 A30 2.11180 -0.00128 0.00000 -0.01261 -0.01247 2.09933 A31 1.94828 0.00032 0.00000 0.00071 0.00105 1.94933 A32 1.83267 0.00036 0.00000 0.00318 0.00360 1.83627 A33 1.98095 -0.00129 0.00000 -0.00479 -0.00598 1.97497 A34 1.86280 -0.00045 0.00000 -0.00027 -0.00046 1.86233 A35 1.94483 0.00087 0.00000 0.00070 0.00060 1.94543 A36 1.88573 0.00020 0.00000 0.00091 0.00174 1.88747 A37 1.94227 0.00046 0.00000 0.01115 0.01059 1.95286 A38 1.93220 0.00069 0.00000 0.00515 0.00551 1.93770 A39 1.86042 -0.00003 0.00000 0.00061 0.00069 1.86112 A40 1.96835 -0.00138 0.00000 -0.00899 -0.00958 1.95878 A41 1.89983 -0.00042 0.00000 -0.00643 -0.00558 1.89426 A42 1.85514 0.00073 0.00000 -0.00190 -0.00205 1.85309 A43 1.85886 0.00225 0.00000 0.01011 0.00615 1.86501 A44 2.34583 -0.00961 0.00000 -0.03872 -0.03687 2.30896 A45 2.07733 0.00739 0.00000 0.02978 0.03159 2.10891 A46 1.86164 0.00040 0.00000 -0.00017 -0.00152 1.86011 A47 2.26261 0.00220 0.00000 0.01404 0.01446 2.27707 A48 2.15662 -0.00245 0.00000 -0.01152 -0.01119 2.14543 A49 1.92987 -0.00202 0.00000 -0.00243 -0.00484 1.92503 D1 -1.07451 -0.00204 0.00000 -0.04371 -0.04171 -1.11622 D2 -2.91641 -0.00069 0.00000 -0.01069 -0.00992 -2.92633 D3 0.61928 -0.00024 0.00000 -0.01017 -0.01011 0.60917 D4 1.92429 -0.00331 0.00000 -0.09575 -0.09455 1.82974 D5 0.08239 -0.00196 0.00000 -0.06272 -0.06275 0.01964 D6 -2.66511 -0.00151 0.00000 -0.06220 -0.06294 -2.72805 D7 0.06227 0.00005 0.00000 -0.03470 -0.03473 0.02755 D8 3.01012 -0.00127 0.00000 -0.05500 -0.05584 2.95428 D9 -2.93702 0.00130 0.00000 0.01676 0.01737 -2.91965 D10 0.01083 -0.00002 0.00000 -0.00355 -0.00374 0.00709 D11 -1.58188 0.00116 0.00000 0.14451 0.14347 -1.43841 D12 0.65313 0.00080 0.00000 0.14391 0.14450 0.79762 D13 2.61691 0.00129 0.00000 0.14154 0.13984 2.75676 D14 0.52739 0.00150 0.00000 0.14773 0.14745 0.67484 D15 2.76239 0.00115 0.00000 0.14712 0.14848 2.91087 D16 -1.55701 0.00163 0.00000 0.14476 0.14383 -1.41318 D17 2.60348 0.00149 0.00000 0.13522 0.13483 2.73831 D18 -1.44470 0.00113 0.00000 0.13462 0.13586 -1.30884 D19 0.51908 0.00162 0.00000 0.13225 0.13121 0.65029 D20 -0.63909 0.00011 0.00000 0.06152 0.06121 -0.57788 D21 -2.84276 0.00105 0.00000 0.06098 0.06152 -2.78123 D22 1.43002 -0.00016 0.00000 0.06028 0.06077 1.49079 D23 1.10319 -0.00009 0.00000 0.06196 0.05977 1.16297 D24 -1.10047 0.00084 0.00000 0.06142 0.06008 -1.04039 D25 -3.11088 -0.00036 0.00000 0.06072 0.05933 -3.05155 D26 2.89399 0.00028 0.00000 0.05522 0.05434 2.94833 D27 0.69033 0.00122 0.00000 0.05469 0.05465 0.74498 D28 -1.32008 0.00001 0.00000 0.05398 0.05389 -1.26619 D29 1.21373 0.00098 0.00000 -0.00337 -0.00564 1.20809 D30 -1.73228 0.00215 0.00000 0.01641 0.01491 -1.71737 D31 2.97806 -0.00031 0.00000 -0.00867 -0.00945 2.96861 D32 0.03205 0.00086 0.00000 0.01110 0.01110 0.04314 D33 -0.66459 0.00021 0.00000 0.01980 0.01949 -0.64510 D34 2.67258 0.00139 0.00000 0.03957 0.04004 2.71262 D35 -1.35605 0.00129 0.00000 0.14095 0.14046 -1.21559 D36 0.89714 0.00133 0.00000 0.14356 0.14333 1.04047 D37 3.01641 0.00024 0.00000 0.12808 0.12848 -3.13830 D38 2.79726 0.00186 0.00000 0.15053 0.15011 2.94736 D39 -1.23274 0.00189 0.00000 0.15315 0.15298 -1.07976 D40 0.88653 0.00081 0.00000 0.13766 0.13812 1.02465 D41 0.75137 0.00049 0.00000 0.13710 0.13636 0.88773 D42 3.00456 0.00052 0.00000 0.13972 0.13923 -3.13939 D43 -1.15935 -0.00056 0.00000 0.12423 0.12437 -1.03498 D44 2.78561 -0.00095 0.00000 0.03041 0.02965 2.81525 D45 -1.48575 -0.00112 0.00000 0.03223 0.03166 -1.45410 D46 0.57007 -0.00134 0.00000 0.03280 0.03285 0.60292 D47 0.99217 0.00088 0.00000 0.04832 0.04941 1.04158 D48 3.00400 0.00070 0.00000 0.05015 0.05142 3.05541 D49 -1.22337 0.00048 0.00000 0.05072 0.05261 -1.17076 D50 -0.82554 -0.00067 0.00000 0.05049 0.05043 -0.77511 D51 1.18629 -0.00084 0.00000 0.05232 0.05244 1.23872 D52 -3.04108 -0.00107 0.00000 0.05288 0.05363 -2.98745 D53 0.37288 -0.00041 0.00000 -0.14710 -0.14920 0.22368 D54 -1.53387 0.00021 0.00000 -0.11576 -0.11545 -1.64932 D55 2.08382 0.00161 0.00000 -0.12274 -0.12285 1.96096 D56 2.05303 -0.00205 0.00000 -0.09481 -0.09715 1.95587 D57 0.14628 -0.00143 0.00000 -0.06348 -0.06340 0.08288 D58 -2.51922 -0.00003 0.00000 -0.07046 -0.07081 -2.59003 D59 -1.54555 -0.00416 0.00000 -0.10577 -0.10755 -1.65310 D60 2.83089 -0.00354 0.00000 -0.07443 -0.07380 2.75709 D61 0.16539 -0.00215 0.00000 -0.08141 -0.08120 0.08419 D62 -2.08131 0.00173 0.00000 0.11837 0.12267 -1.95865 D63 1.00557 0.00265 0.00000 0.14715 0.15026 1.15583 D64 2.57559 0.00055 0.00000 0.11668 0.11695 2.69254 D65 -0.62071 0.00147 0.00000 0.14546 0.14454 -0.47617 D66 -0.15375 0.00241 0.00000 0.12984 0.12980 -0.02394 D67 2.93314 0.00333 0.00000 0.15861 0.15739 3.09053 D68 1.77144 0.00121 0.00000 0.03155 0.02820 1.79964 D69 -1.29786 -0.00098 0.00000 -0.00443 -0.00772 -1.30559 D70 -0.11858 0.00091 0.00000 0.00190 0.00300 -0.11558 D71 3.09530 -0.00128 0.00000 -0.03408 -0.03292 3.06238 D72 -2.80729 0.00175 0.00000 -0.01275 -0.01240 -2.81970 D73 0.40659 -0.00044 0.00000 -0.04873 -0.04832 0.35827 D74 0.05796 0.00049 0.00000 -0.06741 -0.06755 -0.00960 D75 2.24154 0.00071 0.00000 -0.05871 -0.05932 2.18222 D76 -1.98734 0.00051 0.00000 -0.07072 -0.07114 -2.05848 D77 -2.15939 0.00038 0.00000 -0.06504 -0.06460 -2.22399 D78 0.02419 0.00060 0.00000 -0.05634 -0.05637 -0.03218 D79 2.07850 0.00040 0.00000 -0.06835 -0.06819 2.01031 D80 2.08274 0.00032 0.00000 -0.06566 -0.06544 2.01730 D81 -2.01686 0.00054 0.00000 -0.05696 -0.05721 -2.07407 D82 0.03745 0.00034 0.00000 -0.06897 -0.06903 -0.03158 D83 0.07960 -0.00188 0.00000 -0.13224 -0.13080 -0.05120 D84 -3.01730 -0.00202 0.00000 -0.15330 -0.15213 3.11375 D85 0.01949 0.00069 0.00000 0.08273 0.08151 0.10100 D86 3.09428 0.00294 0.00000 0.11726 0.11535 -3.07355 Item Value Threshold Converged? Maximum Force 0.042914 0.000450 NO RMS Force 0.004679 0.000300 NO Maximum Displacement 0.547687 0.001800 NO RMS Displacement 0.111021 0.001200 NO Predicted change in Energy=-8.087489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887537 0.784678 -0.168834 2 6 0 -1.605407 0.415206 0.149114 3 6 0 -2.256476 3.060666 0.152518 4 6 0 -3.232260 2.141617 -0.152255 5 1 0 -3.564147 0.071522 -0.597560 6 1 0 -4.171558 2.460198 -0.561267 7 6 0 -0.584945 1.486614 -1.649181 8 1 0 -0.837530 0.638207 -2.239220 9 6 0 -1.148047 2.739277 -1.710292 10 1 0 -1.974314 3.022465 -2.315771 11 1 0 -2.437169 4.111437 0.021950 12 1 0 -1.280932 -0.587950 -0.051840 13 6 0 -1.217940 2.701758 1.206783 14 1 0 -0.343527 3.329147 1.134755 15 1 0 -1.687109 2.929125 2.157132 16 6 0 -0.836971 1.188766 1.202661 17 1 0 0.224730 1.035887 1.096977 18 1 0 -1.109805 0.761780 2.162205 19 6 0 0.793062 1.637541 -1.144921 20 6 0 -0.102907 3.733196 -1.357402 21 8 0 1.007741 3.011660 -0.951729 22 8 0 1.645757 0.841235 -0.882859 23 8 0 -0.137939 4.934444 -1.355254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371662 0.000000 3 C 2.383616 2.724401 0.000000 4 C 1.400140 2.391227 1.374661 0.000000 5 H 1.072473 2.124219 3.347776 2.143301 0.000000 6 H 2.147110 3.357344 2.130161 1.072877 2.464962 7 C 2.825963 2.328760 2.918522 3.110962 3.461797 8 H 2.917273 2.518632 3.688106 3.514312 3.232743 9 C 3.036837 3.011291 2.191339 2.669948 3.767312 10 H 3.232801 3.606875 2.484658 2.653134 3.766681 11 H 3.362523 3.790795 1.074160 2.131364 4.239669 12 H 2.116359 1.073308 3.782307 3.356829 2.438398 13 C 2.890514 2.548943 1.522776 2.493638 3.959607 14 H 3.826964 3.324887 2.167082 3.378076 4.897492 15 H 3.383756 3.218478 2.088052 2.888067 4.390615 16 C 2.499822 1.516196 2.573286 2.912238 3.453480 17 H 3.369212 2.152461 3.338879 3.838489 4.261108 18 H 2.931655 2.101968 3.261683 3.430086 3.757200 19 C 3.902170 2.986852 3.606704 4.176445 4.662327 20 C 4.226182 3.941593 2.714777 3.711920 5.095626 21 O 4.554729 3.844732 3.446284 4.401561 5.447202 22 O 4.589529 3.437519 4.607092 5.100963 5.274178 23 O 5.117464 4.983984 3.205093 4.338422 5.996751 6 7 8 9 10 6 H 0.000000 7 C 3.872365 0.000000 8 H 4.153422 1.063833 0.000000 9 C 3.246500 1.374766 2.188762 0.000000 10 H 2.867456 2.175667 2.642503 1.062788 0.000000 11 H 2.464719 3.621202 4.442416 2.558383 2.620121 12 H 4.231600 2.709191 2.546508 3.720022 4.317553 13 C 3.450828 3.167615 4.034587 2.918154 3.617090 14 H 4.276141 3.347163 4.343835 3.014878 3.828792 15 H 3.712422 4.217063 5.029712 3.909425 4.483086 16 C 3.980885 2.878408 3.485637 3.314536 4.127392 17 H 4.909763 2.898294 3.523741 3.559046 4.519860 18 H 4.435792 3.915038 4.411570 4.348355 5.090220 19 C 5.066050 1.475113 2.203404 2.302470 3.308666 20 C 4.336850 2.316165 3.300943 1.484830 2.219408 21 O 5.223189 2.312758 3.270464 2.301527 3.279235 22 O 6.046950 2.445362 2.836838 3.477434 4.462725 23 O 4.798165 3.489088 4.441675 2.442361 2.819669 11 12 13 14 15 11 H 0.000000 12 H 4.840100 0.000000 13 C 2.208517 3.522822 0.000000 14 H 2.496728 4.198855 1.078611 0.000000 15 H 2.553322 4.173051 1.083964 1.735075 0.000000 16 C 3.535070 2.219819 1.560223 2.197573 2.159305 17 H 4.207184 2.494723 2.206463 2.362919 2.891956 18 H 4.190799 2.598663 2.165188 2.869531 2.242920 19 C 4.232746 3.232505 3.272185 3.057823 4.327007 20 C 2.737601 4.665248 2.980304 2.536139 3.938042 21 O 3.744992 4.359474 3.115905 2.506020 4.115099 22 O 5.308784 3.361349 4.003612 3.770639 4.970797 23 O 2.803656 5.788105 3.565855 2.969746 4.331060 16 17 18 19 20 16 C 0.000000 17 H 1.077845 0.000000 18 H 1.085118 1.729402 0.000000 19 C 2.893017 2.389790 3.914709 0.000000 20 C 3.683327 3.661530 4.714954 2.289034 0.000000 21 O 3.371542 2.951945 4.386632 1.404141 1.385180 22 O 3.260998 2.444781 4.107536 1.195771 3.412690 23 O 4.589300 4.619926 5.543299 3.432283 1.201761 21 22 23 21 O 0.000000 22 O 2.263305 0.000000 23 O 2.274316 4.489887 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 -2.423126 -0.208074 -0.741119 2 6 0 -1.673252 -1.195547 -0.154567 3 6 0 -1.063149 1.408862 0.362333 4 6 0 -2.124851 1.131934 -0.465792 5 1 0 -3.104606 -0.446868 -1.534063 6 1 0 -2.582865 1.911685 -1.043092 7 6 0 0.335072 -0.629889 -1.188873 8 1 0 0.003034 -1.183720 -2.034310 9 6 0 0.443165 0.736298 -1.080111 10 1 0 0.140243 1.445766 -1.811146 11 1 0 -0.704828 2.415597 0.471466 12 1 0 -1.761654 -2.204914 -0.508617 13 6 0 -0.801501 0.489495 1.547724 14 1 0 0.204195 0.598191 1.922107 15 1 0 -1.464838 0.838999 2.330546 16 6 0 -1.142597 -1.004144 1.252778 17 1 0 -0.307563 -1.658442 1.443466 18 1 0 -1.932343 -1.317372 1.927811 19 6 0 1.311427 -1.233061 -0.262118 20 6 0 1.573807 1.038871 -0.166426 21 8 0 1.998376 -0.173486 0.351895 22 8 0 1.552997 -2.368367 0.025271 23 8 0 2.061284 2.090928 0.149441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2097125 0.8950540 0.6799262 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 823.2975876734 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= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997693 0.047676 0.003284 -0.048212 Ang= 7.78 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) = -605.601394167 A.U. after 16 cycles NFock= 16 Conv=0.86D-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 -0.000182414 0.002377754 0.002254140 2 6 0.000125045 0.002426081 -0.003049551 3 6 -0.001433116 0.000378154 0.000687357 4 6 0.001472879 -0.004438317 0.002545790 5 1 0.000606967 0.000367731 -0.002400407 6 1 0.000774431 -0.000132418 -0.001964326 7 6 -0.001751251 -0.003302585 0.000289221 8 1 -0.001955735 0.000003169 0.001260335 9 6 0.000048867 -0.000509131 0.001720478 10 1 0.001742856 0.001573769 -0.001932348 11 1 -0.001374654 -0.000225068 0.000203578 12 1 0.000529542 -0.000488971 0.001939011 13 6 0.000685283 0.000200875 -0.000777277 14 1 0.000592454 -0.000337681 -0.000706433 15 1 0.000672549 0.000819687 0.000300357 16 6 -0.000753154 -0.000449231 0.000301494 17 1 -0.000135304 -0.000017470 0.000423519 18 1 -0.000744790 -0.000072184 -0.000185019 19 6 0.009197642 -0.001379508 0.001873801 20 6 -0.003010689 0.018575137 0.000734867 21 8 0.000152613 -0.000305083 0.000684353 22 8 -0.006681628 0.003261954 -0.003831708 23 8 0.001421606 -0.018326664 -0.000371234 ------------------------------------------------------------------- Cartesian Forces: Max 0.018575137 RMS 0.003737982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018360950 RMS 0.001729757 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 23 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 --- -0.12461 -0.00524 0.00341 0.00657 0.00864 Eigenvalues --- 0.01512 0.01584 0.01815 0.02181 0.02353 Eigenvalues --- 0.02632 0.02793 0.03026 0.03136 0.03522 Eigenvalues --- 0.03716 0.04363 0.04483 0.04553 0.04688 Eigenvalues --- 0.05189 0.05329 0.05598 0.06110 0.06781 Eigenvalues --- 0.07256 0.08327 0.09287 0.09809 0.10043 Eigenvalues --- 0.10484 0.11305 0.11580 0.12627 0.13147 Eigenvalues --- 0.14969 0.17084 0.18335 0.20929 0.22837 Eigenvalues --- 0.24347 0.26962 0.27710 0.28630 0.29040 Eigenvalues --- 0.29549 0.29767 0.29957 0.30097 0.30139 Eigenvalues --- 0.30202 0.30380 0.30565 0.30969 0.31643 Eigenvalues --- 0.32841 0.34998 0.36470 0.36785 0.42524 Eigenvalues --- 0.60009 0.71531 0.84359 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 -0.63440 -0.44324 -0.20883 0.19542 -0.14746 R1 D73 D58 D59 D3 1 0.13992 0.13063 0.12673 -0.10981 0.10955 RFO step: Lambda0=3.409631930D-05 Lambda=-7.37052276D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06778580 RMS(Int)= 0.00247987 Iteration 2 RMS(Cart)= 0.00300874 RMS(Int)= 0.00074291 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00074289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59207 -0.00140 0.00000 -0.01471 -0.01482 2.57725 R2 2.64588 -0.00343 0.00000 -0.01966 -0.01976 2.62612 R3 2.02668 0.00033 0.00000 0.00196 0.00196 2.02864 R4 4.40072 -0.00133 0.00000 -0.02720 -0.02724 4.37348 R5 2.02826 0.00025 0.00000 0.00099 0.00099 2.02925 R6 2.86520 -0.00047 0.00000 -0.00055 -0.00014 2.86505 R7 2.59773 -0.00022 0.00000 -0.01335 -0.01334 2.58439 R8 4.14103 0.00004 0.00000 0.09640 0.09620 4.23723 R9 2.02987 -0.00001 0.00000 -0.00114 -0.00114 2.02873 R10 2.87763 0.00018 0.00000 -0.00401 -0.00405 2.87359 R11 2.02744 0.00003 0.00000 0.00107 0.00107 2.02851 R12 2.01035 -0.00024 0.00000 -0.00429 -0.00429 2.00607 R13 2.59793 -0.00005 0.00000 -0.01634 -0.01681 2.58112 R14 2.78756 0.00110 0.00000 0.01376 0.01404 2.80160 R15 2.00838 0.00017 0.00000 0.00254 0.00254 2.01092 R16 2.80592 -0.00008 0.00000 0.00183 0.00148 2.80740 R17 2.03828 0.00033 0.00000 0.00183 0.00183 2.04011 R18 2.04840 0.00014 0.00000 0.00166 0.00166 2.05005 R19 2.94839 0.00011 0.00000 -0.00064 -0.00018 2.94822 R20 2.03683 -0.00017 0.00000 0.00357 0.00357 2.04040 R21 2.05058 0.00005 0.00000 -0.00094 -0.00094 2.04963 R22 2.65344 -0.00027 0.00000 -0.02048 -0.02019 2.63325 R23 2.25968 -0.00778 0.00000 -0.01335 -0.01335 2.24633 R24 2.61761 0.00102 0.00000 0.00736 0.00727 2.62488 R25 2.27100 -0.01836 0.00000 -0.06780 -0.06780 2.20319 A1 2.08110 0.00046 0.00000 0.00654 0.00599 2.08709 A2 2.09816 -0.00028 0.00000 0.00380 0.00398 2.10213 A3 2.08731 -0.00027 0.00000 -0.01499 -0.01495 2.07236 A4 1.67767 -0.00091 0.00000 -0.04907 -0.04881 1.62886 A5 2.08396 0.00029 0.00000 0.00514 0.00527 2.08923 A6 2.09137 0.00012 0.00000 -0.00120 -0.00119 2.09018 A7 1.72435 0.00013 0.00000 0.02135 0.02211 1.74646 A8 1.65064 0.00109 0.00000 0.04021 0.03909 1.68973 A9 2.04174 -0.00051 0.00000 -0.00825 -0.00840 2.03335 A10 1.64339 -0.00106 0.00000 -0.01597 -0.01537 1.62801 A11 2.10325 0.00012 0.00000 0.00224 0.00188 2.10514 A12 2.07148 -0.00004 0.00000 0.02645 0.02504 2.09652 A13 1.69635 -0.00004 0.00000 0.02351 0.02401 1.72036 A14 1.78134 0.00065 0.00000 -0.05564 -0.05639 1.72495 A15 2.01467 0.00014 0.00000 -0.00691 -0.00638 2.00829 A16 2.06666 0.00059 0.00000 0.01478 0.01389 2.08055 A17 2.09303 -0.00041 0.00000 -0.01167 -0.01199 2.08104 A18 2.10302 -0.00033 0.00000 -0.01465 -0.01508 2.08794 A19 1.52813 -0.00042 0.00000 -0.00182 -0.00076 1.52737 A20 1.84840 0.00009 0.00000 0.03429 0.03258 1.88099 A21 1.76445 0.00114 0.00000 -0.03019 -0.02919 1.73527 A22 2.22026 -0.00007 0.00000 -0.00935 -0.00886 2.21141 A23 2.08633 0.00025 0.00000 0.00862 0.00847 2.09479 A24 1.88032 -0.00047 0.00000 -0.00133 -0.00170 1.87861 A25 1.87867 -0.00037 0.00000 -0.01471 -0.01699 1.86168 A26 1.62278 0.00025 0.00000 0.02211 0.02269 1.64547 A27 1.62666 0.00045 0.00000 0.02033 0.02209 1.64874 A28 2.19760 0.00005 0.00000 -0.01064 -0.00953 2.18808 A29 1.88710 0.00039 0.00000 0.00813 0.00685 1.89395 A30 2.09933 -0.00062 0.00000 -0.01082 -0.01102 2.08831 A31 1.94933 0.00047 0.00000 -0.00408 -0.00332 1.94602 A32 1.83627 0.00007 0.00000 0.00920 0.00985 1.84612 A33 1.97497 -0.00066 0.00000 -0.00207 -0.00433 1.97064 A34 1.86233 -0.00016 0.00000 -0.01444 -0.01477 1.84756 A35 1.94543 0.00019 0.00000 0.00516 0.00552 1.95095 A36 1.88747 0.00010 0.00000 0.00596 0.00692 1.89439 A37 1.95286 -0.00003 0.00000 0.00944 0.00752 1.96038 A38 1.93770 -0.00009 0.00000 -0.00585 -0.00514 1.93256 A39 1.86112 0.00000 0.00000 -0.00840 -0.00792 1.85319 A40 1.95878 0.00003 0.00000 -0.00998 -0.00965 1.94913 A41 1.89426 0.00001 0.00000 0.00492 0.00577 1.90003 A42 1.85309 0.00009 0.00000 0.01027 0.00997 1.86306 A43 1.86501 0.00046 0.00000 0.00158 0.00041 1.86542 A44 2.30896 -0.00327 0.00000 -0.03496 -0.03471 2.27425 A45 2.10891 0.00281 0.00000 0.03239 0.03244 2.14136 A46 1.86011 0.00014 0.00000 -0.00207 -0.00400 1.85612 A47 2.27707 0.00076 0.00000 -0.00955 -0.00866 2.26841 A48 2.14543 -0.00088 0.00000 0.01098 0.01180 2.15723 A49 1.92503 -0.00046 0.00000 0.00679 0.00488 1.92992 D1 -1.11622 -0.00096 0.00000 -0.05542 -0.05439 -1.17062 D2 -2.92633 -0.00063 0.00000 -0.05202 -0.05200 -2.97832 D3 0.60917 -0.00021 0.00000 -0.03792 -0.03801 0.57116 D4 1.82974 -0.00155 0.00000 -0.08420 -0.08333 1.74642 D5 0.01964 -0.00122 0.00000 -0.08080 -0.08093 -0.06129 D6 -2.72805 -0.00080 0.00000 -0.06670 -0.06694 -2.79499 D7 0.02755 0.00019 0.00000 0.02005 0.02059 0.04814 D8 2.95428 -0.00064 0.00000 -0.04150 -0.04123 2.91306 D9 -2.91965 0.00078 0.00000 0.04653 0.04693 -2.87272 D10 0.00709 -0.00004 0.00000 -0.01502 -0.01489 -0.00780 D11 -1.43841 0.00064 0.00000 0.09549 0.09519 -1.34322 D12 0.79762 0.00044 0.00000 0.09085 0.09145 0.88908 D13 2.75676 0.00040 0.00000 0.08894 0.08829 2.84504 D14 0.67484 0.00074 0.00000 0.09344 0.09309 0.76793 D15 2.91087 0.00054 0.00000 0.08879 0.08935 3.00022 D16 -1.41318 0.00050 0.00000 0.08689 0.08619 -1.32700 D17 2.73831 0.00048 0.00000 0.09747 0.09838 2.83669 D18 -1.30884 0.00027 0.00000 0.09283 0.09465 -1.21419 D19 0.65029 0.00024 0.00000 0.09092 0.09148 0.74177 D20 -0.57788 -0.00003 0.00000 -0.02919 -0.02945 -0.60733 D21 -2.78123 0.00002 0.00000 -0.01869 -0.01843 -2.79966 D22 1.49079 -0.00004 0.00000 -0.02314 -0.02318 1.46760 D23 1.16297 -0.00042 0.00000 -0.06270 -0.06343 1.09954 D24 -1.04039 -0.00037 0.00000 -0.05220 -0.05241 -1.09280 D25 -3.05155 -0.00043 0.00000 -0.05666 -0.05717 -3.10872 D26 2.94833 0.00021 0.00000 -0.01833 -0.01885 2.92948 D27 0.74498 0.00026 0.00000 -0.00783 -0.00783 0.73715 D28 -1.26619 0.00020 0.00000 -0.01229 -0.01259 -1.27877 D29 1.20809 0.00041 0.00000 -0.01283 -0.01375 1.19434 D30 -1.71737 0.00125 0.00000 0.04868 0.04791 -1.66946 D31 2.96861 -0.00026 0.00000 0.00543 0.00537 2.97398 D32 0.04314 0.00058 0.00000 0.06694 0.06703 0.11017 D33 -0.64510 0.00028 0.00000 0.05516 0.05601 -0.58909 D34 2.71262 0.00113 0.00000 0.11667 0.11767 2.83029 D35 -1.21559 0.00068 0.00000 0.09125 0.08999 -1.12560 D36 1.04047 0.00073 0.00000 0.08476 0.08407 1.12455 D37 -3.13830 0.00017 0.00000 0.07789 0.07805 -3.06025 D38 2.94736 0.00077 0.00000 0.08821 0.08730 3.03466 D39 -1.07976 0.00082 0.00000 0.08173 0.08139 -0.99838 D40 1.02465 0.00027 0.00000 0.07485 0.07536 1.10001 D41 0.88773 0.00046 0.00000 0.10251 0.10151 0.98923 D42 -3.13939 0.00051 0.00000 0.09602 0.09559 -3.04381 D43 -1.03498 -0.00004 0.00000 0.08915 0.08957 -0.94542 D44 2.81525 -0.00097 0.00000 -0.12046 -0.12111 2.69415 D45 -1.45410 -0.00089 0.00000 -0.13429 -0.13462 -1.58872 D46 0.60292 -0.00107 0.00000 -0.12240 -0.12234 0.48057 D47 1.04158 -0.00009 0.00000 -0.07673 -0.07594 0.96564 D48 3.05541 -0.00001 0.00000 -0.09056 -0.08946 2.96596 D49 -1.17076 -0.00020 0.00000 -0.07867 -0.07718 -1.24794 D50 -0.77511 -0.00045 0.00000 -0.07135 -0.07155 -0.84666 D51 1.23872 -0.00037 0.00000 -0.08518 -0.08506 1.15366 D52 -2.98745 -0.00056 0.00000 -0.07329 -0.07278 -3.06023 D53 0.22368 -0.00032 0.00000 -0.09191 -0.09250 0.13118 D54 -1.64932 -0.00036 0.00000 -0.10330 -0.10339 -1.75271 D55 1.96096 0.00018 0.00000 -0.07178 -0.07191 1.88905 D56 1.95587 -0.00084 0.00000 -0.07019 -0.07078 1.88509 D57 0.08288 -0.00088 0.00000 -0.08159 -0.08167 0.00121 D58 -2.59003 -0.00034 0.00000 -0.05007 -0.05020 -2.64023 D59 -1.65310 -0.00145 0.00000 -0.07204 -0.07273 -1.72583 D60 2.75709 -0.00150 0.00000 -0.08344 -0.08362 2.67347 D61 0.08419 -0.00095 0.00000 -0.05192 -0.05215 0.03204 D62 -1.95865 0.00053 0.00000 -0.03820 -0.03680 -1.99545 D63 1.15583 0.00062 0.00000 -0.08201 -0.08033 1.07550 D64 2.69254 0.00031 0.00000 -0.02056 -0.02070 2.67184 D65 -0.47617 0.00040 0.00000 -0.06436 -0.06423 -0.54040 D66 -0.02394 0.00095 0.00000 -0.01347 -0.01368 -0.03762 D67 3.09053 0.00104 0.00000 -0.05728 -0.05720 3.03333 D68 1.79964 0.00044 0.00000 0.09348 0.09166 1.89129 D69 -1.30559 -0.00036 0.00000 0.11344 0.11212 -1.19347 D70 -0.11558 0.00061 0.00000 0.10026 0.10026 -0.01532 D71 3.06238 -0.00019 0.00000 0.12022 0.12072 -3.10008 D72 -2.81970 0.00093 0.00000 0.13003 0.12954 -2.69015 D73 0.35827 0.00013 0.00000 0.14999 0.15000 0.50827 D74 -0.00960 0.00056 0.00000 0.10095 0.10084 0.09124 D75 2.18222 0.00045 0.00000 0.09276 0.09230 2.27452 D76 -2.05848 0.00058 0.00000 0.10264 0.10249 -1.95598 D77 -2.22399 0.00031 0.00000 0.10389 0.10428 -2.11971 D78 -0.03218 0.00019 0.00000 0.09570 0.09575 0.06357 D79 2.01031 0.00032 0.00000 0.10558 0.10594 2.11625 D80 2.01730 0.00034 0.00000 0.11488 0.11490 2.13220 D81 -2.07407 0.00022 0.00000 0.10669 0.10636 -1.96771 D82 -0.03158 0.00035 0.00000 0.11657 0.11655 0.08497 D83 -0.05120 -0.00052 0.00000 0.07913 0.07952 0.02832 D84 3.11375 -0.00049 0.00000 0.11806 0.12016 -3.04927 D85 0.10100 -0.00005 0.00000 -0.11003 -0.11022 -0.00922 D86 -3.07355 0.00071 0.00000 -0.12862 -0.12954 3.08009 Item Value Threshold Converged? Maximum Force 0.018361 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.323933 0.001800 NO RMS Displacement 0.067651 0.001200 NO Predicted change in Energy=-5.252135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838262 0.761171 -0.186739 2 6 0 -1.563571 0.426624 0.164328 3 6 0 -2.317014 3.051431 0.186538 4 6 0 -3.233202 2.093006 -0.148660 5 1 0 -3.470439 0.049326 -0.682777 6 1 0 -4.153710 2.380548 -0.620109 7 6 0 -0.634553 1.501947 -1.662363 8 1 0 -0.948090 0.675348 -2.250028 9 6 0 -1.140524 2.770045 -1.701414 10 1 0 -1.928703 3.099450 -2.335954 11 1 0 -2.550420 4.093436 0.075776 12 1 0 -1.209582 -0.572744 -0.006179 13 6 0 -1.220747 2.740257 1.193366 14 1 0 -0.354570 3.366448 1.041323 15 1 0 -1.621952 3.019332 2.161888 16 6 0 -0.841958 1.227268 1.230569 17 1 0 0.225625 1.081587 1.160825 18 1 0 -1.152566 0.811318 2.182884 19 6 0 0.771428 1.593326 -1.201056 20 6 0 -0.066209 3.718871 -1.310753 21 8 0 1.054256 2.947117 -1.030850 22 8 0 1.549354 0.736026 -0.931070 23 8 0 -0.099823 4.877336 -1.183836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363821 0.000000 3 C 2.378303 2.730894 0.000000 4 C 1.389681 2.379592 1.367602 0.000000 5 H 1.073511 2.120398 3.331476 2.125604 0.000000 6 H 2.130868 3.337961 2.115234 1.073443 2.430100 7 C 2.753642 2.314345 2.941090 3.064902 3.333458 8 H 2.799513 2.503956 3.668321 3.412805 3.034868 9 C 3.035149 3.025158 2.242246 2.692346 3.724035 10 H 3.303630 3.678142 2.552657 2.738412 3.796472 11 H 3.354960 3.798319 1.073555 2.125625 4.216238 12 H 2.112943 1.073833 3.794494 3.349860 2.440539 13 C 2.904794 2.555259 1.520636 2.503985 3.977705 14 H 3.803200 3.297479 2.163581 3.365150 4.866669 15 H 3.477751 3.273498 2.094313 2.965272 4.508876 16 C 2.492235 1.516122 2.567754 2.893064 3.457940 17 H 3.362439 2.150164 3.360735 3.834215 4.257385 18 H 2.908470 2.095587 3.218609 3.377553 3.763666 19 C 3.840726 2.945791 3.686456 4.170645 4.543785 20 C 4.206623 3.906002 2.784508 3.744829 5.044671 21 O 4.543411 3.825488 3.585858 4.459827 5.384349 22 O 4.450375 3.314503 4.643162 5.032535 5.072626 23 O 5.043418 4.875340 3.182418 4.317655 5.909466 6 7 8 9 10 6 H 0.000000 7 C 3.773950 0.000000 8 H 3.979993 1.061565 0.000000 9 C 3.224937 1.365871 2.173882 0.000000 10 H 2.900276 2.163461 2.616344 1.064132 0.000000 11 H 2.447198 3.661624 4.433977 2.626324 2.681600 12 H 4.215061 2.716237 2.580885 3.748710 4.407947 13 C 3.467038 3.167369 4.024320 2.896044 3.617502 14 H 4.262138 3.296161 4.292701 2.914794 3.735664 15 H 3.815410 4.231112 5.041166 3.901156 4.509001 16 C 3.965194 2.913335 3.525682 3.326533 4.172069 17 H 4.902816 2.981107 3.629952 3.593002 4.576065 18 H 4.396148 3.940968 4.439708 4.350233 5.124240 19 C 5.021374 1.482544 2.213541 2.300127 3.293495 20 C 4.356118 2.315470 3.304994 1.485611 2.214408 21 O 5.254771 2.310715 3.264463 2.301753 3.259531 22 O 5.943576 2.427113 2.824988 3.459206 4.433549 23 O 4.794344 3.450822 4.417355 2.406578 2.798759 11 12 13 14 15 11 H 0.000000 12 H 4.855697 0.000000 13 C 2.201847 3.523494 0.000000 14 H 2.506502 4.164798 1.079581 0.000000 15 H 2.523413 4.215872 1.084842 1.726966 0.000000 16 C 3.530907 2.214663 1.560128 2.202147 2.165004 17 H 4.237334 2.481638 2.200963 2.360402 2.858413 18 H 4.143211 2.590536 2.169009 2.910094 2.257452 19 C 4.349198 3.169225 3.319257 3.072474 4.367053 20 C 2.869507 4.628950 2.925963 2.395750 3.868970 21 O 3.941111 4.308635 3.188349 2.540577 4.166639 22 O 5.393894 3.190616 4.025374 3.799261 4.983679 23 O 2.864707 5.685227 3.387427 2.701668 4.118606 16 17 18 19 20 16 C 0.000000 17 H 1.079732 0.000000 18 H 1.084618 1.736969 0.000000 19 C 2.941056 2.477551 3.970434 0.000000 20 C 3.642553 3.626174 4.673280 2.287272 0.000000 21 O 3.415776 2.995042 4.445199 1.393454 1.389025 22 O 3.260732 2.499539 4.123440 1.188708 3.413440 23 O 4.438818 4.473373 5.382896 3.397660 1.165880 21 22 23 21 O 0.000000 22 O 2.268040 0.000000 23 O 2.254117 4.464765 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 -2.365216 -0.358768 -0.733133 2 6 0 -1.591513 -1.249698 -0.049296 3 6 0 -1.165182 1.427621 0.279320 4 6 0 -2.170056 1.004380 -0.546169 5 1 0 -2.972669 -0.685147 -1.555874 6 1 0 -2.622859 1.697397 -1.229526 7 6 0 0.338391 -0.641502 -1.172577 8 1 0 -0.016190 -1.211094 -1.995230 9 6 0 0.447496 0.718461 -1.107774 10 1 0 0.185873 1.395159 -1.886241 11 1 0 -0.893884 2.465423 0.322750 12 1 0 -1.633567 -2.293052 -0.299817 13 6 0 -0.792054 0.612239 1.507432 14 1 0 0.233591 0.782087 1.798464 15 1 0 -1.398669 1.004009 2.317011 16 6 0 -1.103549 -0.907806 1.344844 17 1 0 -0.255508 -1.519679 1.613655 18 1 0 -1.908542 -1.175072 2.020827 19 6 0 1.347161 -1.217458 -0.251385 20 6 0 1.556396 1.059095 -0.179685 21 8 0 2.055941 -0.147997 0.292305 22 8 0 1.534380 -2.344660 0.076319 23 8 0 1.943577 2.100231 0.174440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105476 0.9046333 0.6892239 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 825.8458971343 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= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.022601 0.000234 -0.012582 Ang= 2.96 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) = -605.600276363 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0016 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 -0.000931523 -0.009118450 0.001006011 2 6 -0.000799765 -0.000374697 0.001100977 3 6 -0.000092115 0.000831605 0.002989930 4 6 -0.002253161 0.009976510 -0.001818370 5 1 0.001075053 -0.000850593 -0.000040276 6 1 -0.000644520 0.000026881 0.001234227 7 6 0.004699537 0.000798336 -0.004716010 8 1 -0.000606991 -0.001737306 0.000654354 9 6 -0.000354445 -0.001625881 -0.005569009 10 1 -0.001835817 0.001796727 0.003129256 11 1 -0.000564631 0.000044558 -0.001870180 12 1 0.001320559 0.000668982 -0.000629644 13 6 -0.000791101 -0.000289956 0.001508403 14 1 -0.000266462 -0.000998478 0.000206127 15 1 0.000150050 -0.000400869 0.000252406 16 6 0.000842142 0.000859912 -0.001295060 17 1 -0.000689399 -0.000274816 0.000606310 18 1 0.000085835 0.000210780 0.000456617 19 6 -0.009578355 -0.000695104 0.002668522 20 6 -0.007698510 -0.049194711 -0.006116351 21 8 0.006362531 0.000172187 0.005589806 22 8 0.008497712 -0.002331836 -0.002442421 23 8 0.004073375 0.052506218 0.003094375 ------------------------------------------------------------------- Cartesian Forces: Max 0.052506218 RMS 0.009228960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052391631 RMS 0.004403942 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 --- -0.12541 -0.00015 0.00320 0.00818 0.01035 Eigenvalues --- 0.01479 0.01593 0.01817 0.02210 0.02356 Eigenvalues --- 0.02636 0.02799 0.03026 0.03176 0.03523 Eigenvalues --- 0.03721 0.04373 0.04505 0.04552 0.04686 Eigenvalues --- 0.05166 0.05331 0.05602 0.06103 0.06810 Eigenvalues --- 0.07427 0.08420 0.09311 0.09810 0.10174 Eigenvalues --- 0.10502 0.11327 0.11616 0.12703 0.13153 Eigenvalues --- 0.15051 0.17100 0.18347 0.20935 0.22776 Eigenvalues --- 0.24203 0.26718 0.27848 0.28707 0.29042 Eigenvalues --- 0.29548 0.29776 0.29962 0.30099 0.30140 Eigenvalues --- 0.30209 0.30395 0.30542 0.30956 0.31638 Eigenvalues --- 0.32816 0.34925 0.36485 0.36804 0.42538 Eigenvalues --- 0.60352 0.71304 0.86319 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 -0.62990 -0.44899 -0.20994 0.19535 -0.13932 R1 D58 D73 D3 R7 1 0.13786 0.12969 0.11579 0.11185 0.10921 RFO step: Lambda0=4.247242817D-04 Lambda=-7.91974198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.09182536 RMS(Int)= 0.00357370 Iteration 2 RMS(Cart)= 0.00443613 RMS(Int)= 0.00117381 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00117378 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57725 0.00110 0.00000 0.00802 0.00779 2.58504 R2 2.62612 0.00897 0.00000 0.03335 0.03346 2.65957 R3 2.02864 -0.00005 0.00000 -0.00059 -0.00059 2.02805 R4 4.37348 0.00227 0.00000 -0.17043 -0.17099 4.20249 R5 2.02925 -0.00009 0.00000 -0.00070 -0.00070 2.02855 R6 2.86505 0.00034 0.00000 0.00327 0.00386 2.86891 R7 2.58439 -0.00002 0.00000 0.00911 0.00944 2.59383 R8 4.23723 0.00256 0.00000 0.04853 0.04878 4.28601 R9 2.02873 0.00036 0.00000 0.00067 0.00067 2.02940 R10 2.87359 0.00117 0.00000 -0.00530 -0.00564 2.86794 R11 2.02851 0.00002 0.00000 -0.00100 -0.00100 2.02752 R12 2.00607 0.00117 0.00000 0.00347 0.00347 2.00954 R13 2.58112 0.00437 0.00000 0.00055 0.00004 2.58116 R14 2.80160 0.00147 0.00000 0.00425 0.00402 2.80562 R15 2.01092 0.00005 0.00000 -0.00073 -0.00073 2.01019 R16 2.80740 0.00240 0.00000 -0.00733 -0.00710 2.80030 R17 2.04011 -0.00082 0.00000 -0.00624 -0.00624 2.03387 R18 2.05005 0.00007 0.00000 -0.00251 -0.00251 2.04755 R19 2.94822 0.00006 0.00000 -0.00415 -0.00369 2.94452 R20 2.04040 -0.00068 0.00000 0.00069 0.00069 2.04109 R21 2.04963 0.00030 0.00000 0.00117 0.00117 2.05080 R22 2.63325 0.00138 0.00000 0.01120 0.01106 2.64431 R23 2.24633 0.00669 0.00000 0.01845 0.01845 2.26478 R24 2.62488 0.00452 0.00000 0.03646 0.03660 2.66148 R25 2.20319 0.05239 0.00000 0.08975 0.08975 2.29294 A1 2.08709 -0.00099 0.00000 -0.02478 -0.02564 2.06145 A2 2.10213 -0.00087 0.00000 -0.00681 -0.00739 2.09475 A3 2.07236 0.00176 0.00000 0.01820 0.01737 2.08974 A4 1.62886 0.00091 0.00000 0.00528 0.00521 1.63407 A5 2.08923 -0.00007 0.00000 0.01829 0.01756 2.10679 A6 2.09018 -0.00020 0.00000 -0.02009 -0.02131 2.06887 A7 1.74646 -0.00076 0.00000 -0.02434 -0.02207 1.72439 A8 1.68973 0.00002 0.00000 0.07940 0.07819 1.76792 A9 2.03335 0.00019 0.00000 -0.02194 -0.02192 2.01143 A10 1.62801 0.00031 0.00000 0.00230 0.00258 1.63059 A11 2.10514 -0.00083 0.00000 -0.01219 -0.01312 2.09202 A12 2.09652 -0.00019 0.00000 0.01885 0.01801 2.11453 A13 1.72036 -0.00021 0.00000 -0.01137 -0.00963 1.71073 A14 1.72495 -0.00020 0.00000 -0.05596 -0.05737 1.66759 A15 2.00829 0.00105 0.00000 0.01902 0.01855 2.02684 A16 2.08055 -0.00090 0.00000 0.00452 0.00488 2.08543 A17 2.08104 0.00049 0.00000 -0.01691 -0.01720 2.06384 A18 2.08794 0.00051 0.00000 0.00680 0.00649 2.09443 A19 1.52737 -0.00015 0.00000 0.04296 0.04532 1.57269 A20 1.88099 -0.00073 0.00000 0.01234 0.00861 1.88960 A21 1.73527 0.00042 0.00000 -0.05953 -0.05793 1.67733 A22 2.21141 0.00042 0.00000 -0.01833 -0.01883 2.19258 A23 2.09479 -0.00066 0.00000 -0.00119 -0.00079 2.09401 A24 1.87861 0.00044 0.00000 0.01711 0.01734 1.89595 A25 1.86168 0.00058 0.00000 0.01017 0.00642 1.86810 A26 1.64547 -0.00145 0.00000 -0.05832 -0.05686 1.58861 A27 1.64874 0.00093 0.00000 0.04513 0.04799 1.69673 A28 2.18808 0.00152 0.00000 0.02862 0.02919 2.21727 A29 1.89395 -0.00110 0.00000 -0.01325 -0.01405 1.87991 A30 2.08831 -0.00041 0.00000 -0.01063 -0.01031 2.07800 A31 1.94602 0.00009 0.00000 -0.00175 -0.00172 1.94430 A32 1.84612 -0.00001 0.00000 0.02799 0.02876 1.87487 A33 1.97064 0.00093 0.00000 -0.01819 -0.02000 1.95064 A34 1.84756 0.00023 0.00000 -0.00408 -0.00435 1.84321 A35 1.95095 -0.00123 0.00000 -0.01044 -0.01103 1.93992 A36 1.89439 0.00002 0.00000 0.01024 0.01182 1.90622 A37 1.96038 0.00081 0.00000 0.01323 0.01120 1.97158 A38 1.93256 -0.00023 0.00000 0.00795 0.00872 1.94128 A39 1.85319 -0.00001 0.00000 -0.01948 -0.01916 1.83404 A40 1.94913 -0.00022 0.00000 0.00649 0.00569 1.95482 A41 1.90003 -0.00031 0.00000 -0.00286 -0.00101 1.89902 A42 1.86306 -0.00008 0.00000 -0.00809 -0.00836 1.85471 A43 1.86542 0.00082 0.00000 0.00150 0.00023 1.86564 A44 2.27425 0.00371 0.00000 0.01968 0.02011 2.29436 A45 2.14136 -0.00439 0.00000 -0.01905 -0.01877 2.12259 A46 1.85612 0.00050 0.00000 0.01720 0.01664 1.87276 A47 2.26841 0.00493 0.00000 0.06051 0.06065 2.32906 A48 2.15723 -0.00538 0.00000 -0.07624 -0.07624 2.08099 A49 1.92992 -0.00067 0.00000 -0.02028 -0.02107 1.90885 D1 -1.17062 0.00005 0.00000 -0.04189 -0.04036 -1.21098 D2 -2.97832 0.00041 0.00000 -0.02025 -0.02110 -2.99942 D3 0.57116 0.00058 0.00000 0.05037 0.04945 0.62061 D4 1.74642 -0.00023 0.00000 -0.10816 -0.10627 1.64014 D5 -0.06129 0.00012 0.00000 -0.08652 -0.08701 -0.14831 D6 -2.79499 0.00030 0.00000 -0.01590 -0.01647 -2.81146 D7 0.04814 -0.00048 0.00000 -0.01231 -0.01265 0.03549 D8 2.91306 0.00001 0.00000 -0.03369 -0.03396 2.87909 D9 -2.87272 0.00013 0.00000 0.05594 0.05623 -2.81649 D10 -0.00780 0.00062 0.00000 0.03456 0.03492 0.02712 D11 -1.34322 0.00027 0.00000 0.13451 0.13423 -1.20899 D12 0.88908 0.00052 0.00000 0.13333 0.13387 1.02295 D13 2.84504 0.00095 0.00000 0.13128 0.13162 2.97666 D14 0.76793 0.00029 0.00000 0.15040 0.14969 0.91761 D15 3.00022 0.00054 0.00000 0.14922 0.14933 -3.13363 D16 -1.32700 0.00097 0.00000 0.14717 0.14707 -1.17992 D17 2.83669 0.00032 0.00000 0.14307 0.14218 2.97888 D18 -1.21419 0.00057 0.00000 0.14190 0.14182 -1.07237 D19 0.74177 0.00100 0.00000 0.13984 0.13957 0.88134 D20 -0.60733 -0.00060 0.00000 -0.11205 -0.11267 -0.71999 D21 -2.79966 -0.00075 0.00000 -0.13683 -0.13600 -2.93566 D22 1.46760 -0.00054 0.00000 -0.12040 -0.11980 1.34780 D23 1.09954 0.00044 0.00000 -0.06275 -0.06570 1.03383 D24 -1.09280 0.00029 0.00000 -0.08753 -0.08903 -1.18183 D25 -3.10872 0.00050 0.00000 -0.07110 -0.07284 3.10163 D26 2.92948 -0.00038 0.00000 -0.05279 -0.05492 2.87456 D27 0.73715 -0.00053 0.00000 -0.07758 -0.07825 0.65890 D28 -1.27877 -0.00031 0.00000 -0.06114 -0.06206 -1.34083 D29 1.19434 -0.00004 0.00000 -0.04344 -0.04506 1.14928 D30 -1.66946 -0.00053 0.00000 -0.01817 -0.01958 -1.68904 D31 2.97398 -0.00026 0.00000 -0.05764 -0.05714 2.91684 D32 0.11017 -0.00075 0.00000 -0.03237 -0.03165 0.07852 D33 -0.58909 0.00005 0.00000 0.01721 0.01770 -0.57139 D34 2.83029 -0.00044 0.00000 0.04249 0.04319 2.87347 D35 -1.12560 -0.00112 0.00000 0.11623 0.11564 -1.00995 D36 1.12455 0.00010 0.00000 0.12510 0.12504 1.24959 D37 -3.06025 -0.00039 0.00000 0.11250 0.11177 -2.94848 D38 3.03466 -0.00030 0.00000 0.13005 0.13004 -3.11848 D39 -0.99838 0.00092 0.00000 0.13892 0.13944 -0.85894 D40 1.10001 0.00044 0.00000 0.12631 0.12617 1.22618 D41 0.98923 -0.00128 0.00000 0.12704 0.12610 1.11534 D42 -3.04381 -0.00006 0.00000 0.13591 0.13550 -2.90831 D43 -0.94542 -0.00055 0.00000 0.12330 0.12223 -0.82319 D44 2.69415 0.00013 0.00000 -0.10378 -0.10456 2.58958 D45 -1.58872 0.00044 0.00000 -0.09371 -0.09418 -1.68290 D46 0.48057 0.00096 0.00000 -0.07350 -0.07283 0.40775 D47 0.96564 -0.00006 0.00000 -0.07695 -0.07606 0.88957 D48 2.96596 0.00025 0.00000 -0.06688 -0.06568 2.90028 D49 -1.24794 0.00077 0.00000 -0.04667 -0.04432 -1.29226 D50 -0.84666 0.00000 0.00000 -0.04015 -0.03972 -0.88637 D51 1.15366 0.00031 0.00000 -0.03008 -0.02933 1.12433 D52 -3.06023 0.00084 0.00000 -0.00987 -0.00798 -3.06821 D53 0.13118 0.00016 0.00000 -0.12541 -0.12654 0.00464 D54 -1.75271 0.00079 0.00000 -0.07132 -0.07084 -1.82355 D55 1.88905 0.00103 0.00000 -0.07583 -0.07563 1.81342 D56 1.88509 -0.00044 0.00000 -0.06665 -0.06835 1.81674 D57 0.00121 0.00019 0.00000 -0.01256 -0.01265 -0.01144 D58 -2.64023 0.00042 0.00000 -0.01708 -0.01744 -2.65766 D59 -1.72583 -0.00019 0.00000 -0.07052 -0.07183 -1.79766 D60 2.67347 0.00044 0.00000 -0.01643 -0.01613 2.65734 D61 0.03204 0.00068 0.00000 -0.02095 -0.02092 0.01112 D62 -1.99545 0.00025 0.00000 0.06579 0.06979 -1.92566 D63 1.07550 0.00230 0.00000 0.09938 0.10270 1.17820 D64 2.67184 0.00032 0.00000 0.05060 0.05096 2.72280 D65 -0.54040 0.00237 0.00000 0.08419 0.08388 -0.45652 D66 -0.03762 -0.00024 0.00000 0.06010 0.06037 0.02275 D67 3.03333 0.00182 0.00000 0.09369 0.09328 3.12661 D68 1.89129 -0.00015 0.00000 -0.00014 -0.00350 1.88779 D69 -1.19347 -0.00104 0.00000 -0.02628 -0.02935 -1.22282 D70 -0.01532 -0.00090 0.00000 -0.02564 -0.02569 -0.04101 D71 -3.10008 -0.00180 0.00000 -0.05179 -0.05154 3.13156 D72 -2.69015 -0.00135 0.00000 -0.04310 -0.04342 -2.73358 D73 0.50827 -0.00225 0.00000 -0.06924 -0.06927 0.43899 D74 0.09124 -0.00018 0.00000 0.11131 0.11090 0.20214 D75 2.27452 -0.00004 0.00000 0.13718 0.13610 2.41062 D76 -1.95598 -0.00046 0.00000 0.12930 0.12856 -1.82742 D77 -2.11971 -0.00005 0.00000 0.13707 0.13759 -1.98212 D78 0.06357 0.00010 0.00000 0.16294 0.16279 0.22636 D79 2.11625 -0.00033 0.00000 0.15506 0.15526 2.27151 D80 2.13220 0.00036 0.00000 0.14175 0.14206 2.27425 D81 -1.96771 0.00051 0.00000 0.16763 0.16726 -1.80045 D82 0.08497 0.00008 0.00000 0.15975 0.15973 0.24470 D83 0.02832 -0.00038 0.00000 -0.07882 -0.07733 -0.04901 D84 -3.04927 -0.00262 0.00000 -0.11110 -0.10814 3.12578 D85 -0.00922 0.00079 0.00000 0.06572 0.06514 0.05592 D86 3.08009 0.00202 0.00000 0.09508 0.09165 -3.11144 Item Value Threshold Converged? Maximum Force 0.052392 0.000450 NO RMS Force 0.004404 0.000300 NO Maximum Displacement 0.393224 0.001800 NO RMS Displacement 0.092040 0.001200 NO Predicted change in Energy=-6.087623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790029 0.712967 -0.195163 2 6 0 -1.483379 0.476594 0.133560 3 6 0 -2.395714 3.046213 0.213438 4 6 0 -3.260748 2.037754 -0.131167 5 1 0 -3.348988 -0.024855 -0.738244 6 1 0 -4.190893 2.270011 -0.612867 7 6 0 -0.695372 1.505735 -1.673503 8 1 0 -1.075575 0.724527 -2.286678 9 6 0 -1.142705 2.796231 -1.660480 10 1 0 -1.918852 3.211426 -2.257780 11 1 0 -2.682707 4.070536 0.066186 12 1 0 -1.044796 -0.490461 -0.023826 13 6 0 -1.255566 2.804675 1.185540 14 1 0 -0.406188 3.424731 0.956496 15 1 0 -1.592099 3.121630 2.165484 16 6 0 -0.854176 1.300181 1.242896 17 1 0 0.217497 1.167969 1.268402 18 1 0 -1.235392 0.871267 2.164009 19 6 0 0.728727 1.493147 -1.253949 20 6 0 -0.012947 3.660793 -1.245662 21 8 0 1.080412 2.817228 -0.969012 22 8 0 1.505995 0.592098 -1.111494 23 8 0 0.108262 4.858080 -1.090475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367942 0.000000 3 C 2.401349 2.727943 0.000000 4 C 1.407386 2.380408 1.372598 0.000000 5 H 1.073198 2.119431 3.353489 2.151903 0.000000 6 H 2.135716 3.332286 2.123191 1.072916 2.447638 7 C 2.683573 2.223863 2.970653 3.040231 3.202982 8 H 2.704426 2.466845 3.658356 3.338529 2.850899 9 C 3.033286 2.952178 2.268059 2.720330 3.698206 10 H 3.354942 3.658886 2.522223 2.775009 3.850687 11 H 3.369435 3.789373 1.073912 2.122565 4.226496 12 H 2.126837 1.073462 3.793328 3.363606 2.456926 13 C 2.938735 2.564863 1.517649 2.518460 4.011185 14 H 3.789814 3.244855 2.157226 3.354882 4.840648 15 H 3.579015 3.337177 2.112337 3.038714 4.628031 16 C 2.482008 1.518163 2.546517 2.867692 3.450323 17 H 3.375539 2.158436 3.386682 3.848832 4.262543 18 H 2.829779 2.083263 3.143479 3.275758 3.700459 19 C 3.756509 2.802138 3.785152 4.180090 4.381557 20 C 4.183948 3.768760 2.860815 3.797969 4.997064 21 O 4.472927 3.642425 3.678868 4.489458 5.267853 22 O 4.394325 3.240348 4.795983 5.076692 4.908238 23 O 5.136501 4.819648 3.354541 4.497193 5.993305 6 7 8 9 10 6 H 0.000000 7 C 3.731988 0.000000 8 H 3.859452 1.063402 0.000000 9 C 3.265862 1.365890 2.165315 0.000000 10 H 2.958745 2.178914 2.626141 1.063748 0.000000 11 H 2.444919 3.681606 4.394840 2.641370 2.592751 12 H 4.226713 2.613107 2.568587 3.672950 4.411178 13 C 3.483716 3.189857 4.051630 2.848269 3.530134 14 H 4.256792 3.268497 4.272863 2.790346 3.558823 15 H 3.898490 4.260641 5.082779 3.865985 4.436225 16 C 3.939303 2.927944 3.583055 3.278873 4.128090 17 H 4.918086 3.098745 3.808841 3.616591 4.601485 18 H 4.289815 3.926916 4.455972 4.282615 5.049324 19 C 5.021670 1.484669 2.216486 2.316366 3.312074 20 C 4.448589 2.300658 3.291588 1.481855 2.204266 21 O 5.311586 2.317267 3.280841 2.328264 3.288145 22 O 5.959744 2.448796 2.839559 3.489297 4.461437 23 O 5.040729 3.496280 4.463030 2.478114 2.860641 11 12 13 14 15 11 H 0.000000 12 H 4.847015 0.000000 13 C 2.211807 3.516378 0.000000 14 H 2.528291 4.086268 1.076278 0.000000 15 H 2.548903 4.259087 1.083516 1.720438 0.000000 16 C 3.521795 2.201663 1.558175 2.190076 2.171031 17 H 4.275675 2.452270 2.203540 2.362042 2.810015 18 H 4.090343 2.584038 2.166997 2.943781 2.278459 19 C 4.474771 2.931431 3.407145 3.147240 4.441927 20 C 3.002741 4.448652 2.861430 2.249414 3.797412 21 O 4.099204 4.043598 3.177899 2.507313 4.130380 22 O 5.570609 2.976825 4.218777 3.994601 5.170619 23 O 3.122114 5.574422 3.355107 2.551320 4.062974 16 17 18 19 20 16 C 0.000000 17 H 1.080098 0.000000 18 H 1.085238 1.732348 0.000000 19 C 2.962610 2.594100 3.990856 0.000000 20 C 3.531724 3.547928 4.571835 2.291035 0.000000 21 O 3.307053 2.910446 4.354943 1.399308 1.408393 22 O 3.408070 2.766905 4.280427 1.198468 3.426671 23 O 4.362288 4.380999 5.318999 3.425563 1.213372 21 22 23 21 O 0.000000 22 O 2.269939 0.000000 23 O 2.263826 4.489176 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 -2.307216 -0.636966 -0.663978 2 6 0 -1.399632 -1.315115 0.102620 3 6 0 -1.344126 1.412056 0.136299 4 6 0 -2.287900 0.769768 -0.625792 5 1 0 -2.819789 -1.140804 -1.460953 6 1 0 -2.814709 1.305842 -1.391459 7 6 0 0.333701 -0.681926 -1.138425 8 1 0 -0.013067 -1.291845 -1.937533 9 6 0 0.381538 0.683121 -1.142306 10 1 0 0.093666 1.332125 -1.934444 11 1 0 -1.185825 2.467186 0.014119 12 1 0 -1.288908 -2.378730 0.008887 13 6 0 -0.834304 0.805166 1.430527 14 1 0 0.191252 1.075409 1.613766 15 1 0 -1.401453 1.246624 2.241368 16 6 0 -1.021359 -0.741524 1.456400 17 1 0 -0.159937 -1.246480 1.868205 18 1 0 -1.855130 -0.982227 2.108036 19 6 0 1.381362 -1.190604 -0.217612 20 6 0 1.475372 1.098449 -0.232952 21 8 0 2.016322 -0.072051 0.333503 22 8 0 1.685634 -2.305559 0.099595 23 8 0 1.921705 2.177405 0.097068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019864 0.9016388 0.6861295 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 823.7373974472 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= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998828 0.039409 -0.003603 -0.027862 Ang= 5.55 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) = -605.599508279 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 -0.000954313 0.009869637 -0.000980299 2 6 0.000655199 -0.002180371 0.003924027 3 6 0.000707088 -0.002538829 -0.002767471 4 6 0.002339296 -0.006543399 -0.002399085 5 1 -0.002046558 0.000214324 0.002152514 6 1 -0.001040100 0.001504892 0.002011571 7 6 0.002446885 -0.009132800 -0.001373909 8 1 0.001739914 -0.000717711 -0.000223571 9 6 0.004168884 0.013862357 -0.000952807 10 1 -0.000822029 -0.001158813 0.000629477 11 1 -0.000387027 0.000004427 0.000832391 12 1 -0.000245954 -0.000162564 -0.002570760 13 6 0.000480639 -0.002744836 0.001429002 14 1 -0.000986005 0.001098906 0.002210367 15 1 -0.001621053 -0.001730364 0.000974445 16 6 -0.000485680 -0.000062853 0.001726750 17 1 0.000570526 0.001598178 -0.001693964 18 1 0.000261508 0.000918312 0.000659138 19 6 0.013079138 -0.004408357 0.005419986 20 6 0.019222832 0.037157923 0.006670781 21 8 -0.014230813 -0.005722597 -0.002752274 22 8 -0.010461243 0.008294332 -0.003830653 23 8 -0.012391134 -0.037419792 -0.009095659 ------------------------------------------------------------------- Cartesian Forces: Max 0.037419792 RMS 0.008200984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039324863 RMS 0.003848863 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 --- -0.12592 -0.00245 0.00320 0.00821 0.00996 Eigenvalues --- 0.01509 0.01593 0.01821 0.02228 0.02374 Eigenvalues --- 0.02640 0.02806 0.03037 0.03200 0.03525 Eigenvalues --- 0.03724 0.04393 0.04523 0.04570 0.04690 Eigenvalues --- 0.05194 0.05319 0.05608 0.06103 0.06823 Eigenvalues --- 0.07598 0.08514 0.09325 0.09804 0.10314 Eigenvalues --- 0.10533 0.11352 0.11657 0.12967 0.13236 Eigenvalues --- 0.15087 0.17066 0.18789 0.20893 0.22867 Eigenvalues --- 0.24294 0.26957 0.28038 0.28939 0.29055 Eigenvalues --- 0.29539 0.29791 0.29970 0.30104 0.30145 Eigenvalues --- 0.30222 0.30451 0.30622 0.30975 0.31654 Eigenvalues --- 0.32943 0.35039 0.36455 0.36804 0.42515 Eigenvalues --- 0.60439 0.71652 0.87963 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.63502 0.44368 0.21113 -0.19492 0.14069 R1 D58 D3 D73 R7 1 -0.13533 -0.12826 -0.11186 -0.11160 -0.11139 RFO step: Lambda0=3.406033010D-05 Lambda=-7.94472740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.06165682 RMS(Int)= 0.00214180 Iteration 2 RMS(Cart)= 0.00265181 RMS(Int)= 0.00073287 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00073286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58504 0.00244 0.00000 0.00649 0.00640 2.59143 R2 2.65957 -0.00687 0.00000 -0.02174 -0.02246 2.63711 R3 2.02805 -0.00017 0.00000 -0.00112 -0.00112 2.02693 R4 4.20249 0.00134 0.00000 -0.09809 -0.09788 4.10461 R5 2.02855 0.00042 0.00000 0.00023 0.00023 2.02878 R6 2.86891 0.00089 0.00000 0.00797 0.00810 2.87701 R7 2.59383 -0.00169 0.00000 -0.02487 -0.02546 2.56837 R8 4.28601 0.00400 0.00000 0.17975 0.17958 4.46559 R9 2.02940 -0.00001 0.00000 0.00095 0.00095 2.03035 R10 2.86794 0.00114 0.00000 0.00000 0.00038 2.86832 R11 2.02752 0.00032 0.00000 0.00042 0.00042 2.02794 R12 2.00954 0.00003 0.00000 -0.00072 -0.00072 2.00881 R13 2.58116 0.00696 0.00000 0.00389 0.00393 2.58509 R14 2.80562 -0.00300 0.00000 0.00894 0.00893 2.81454 R15 2.01019 -0.00021 0.00000 -0.00317 -0.00317 2.00702 R16 2.80030 -0.00453 0.00000 -0.01619 -0.01627 2.78403 R17 2.03387 -0.00062 0.00000 -0.00374 -0.00374 2.03013 R18 2.04755 0.00088 0.00000 0.00158 0.00158 2.04913 R19 2.94452 -0.00261 0.00000 -0.00314 -0.00260 2.94192 R20 2.04109 0.00033 0.00000 0.00266 0.00266 2.04375 R21 2.05080 0.00010 0.00000 -0.00104 -0.00104 2.04976 R22 2.64431 -0.00378 0.00000 -0.02337 -0.02321 2.62110 R23 2.26478 -0.01348 0.00000 -0.01562 -0.01562 2.24916 R24 2.66148 -0.00466 0.00000 -0.02497 -0.02489 2.63659 R25 2.29294 -0.03932 0.00000 -0.06541 -0.06541 2.22753 A1 2.06145 0.00121 0.00000 0.00083 0.00113 2.06258 A2 2.09475 0.00107 0.00000 0.00831 0.00821 2.10296 A3 2.08974 -0.00198 0.00000 -0.00883 -0.00913 2.08061 A4 1.63407 -0.00071 0.00000 0.00557 0.00623 1.64031 A5 2.10679 0.00092 0.00000 0.00529 0.00454 2.11133 A6 2.06887 -0.00173 0.00000 -0.02615 -0.02659 2.04228 A7 1.72439 -0.00159 0.00000 -0.04551 -0.04526 1.67913 A8 1.76792 0.00239 0.00000 0.06434 0.06389 1.83181 A9 2.01143 0.00079 0.00000 0.00992 0.01085 2.02228 A10 1.63059 0.00010 0.00000 0.00575 0.00581 1.63640 A11 2.09202 -0.00005 0.00000 -0.00580 -0.00616 2.08585 A12 2.11453 -0.00079 0.00000 0.00454 0.00462 2.11916 A13 1.71073 -0.00037 0.00000 0.00191 0.00277 1.71350 A14 1.66759 0.00240 0.00000 -0.02782 -0.02877 1.63881 A15 2.02684 0.00012 0.00000 0.00790 0.00802 2.03486 A16 2.08543 0.00067 0.00000 0.00480 0.00436 2.08980 A17 2.06384 0.00130 0.00000 0.01936 0.01919 2.08303 A18 2.09443 -0.00155 0.00000 -0.01323 -0.01347 2.08096 A19 1.57269 -0.00019 0.00000 0.04153 0.04099 1.61368 A20 1.88960 -0.00028 0.00000 0.02796 0.02496 1.91456 A21 1.67733 0.00105 0.00000 -0.06552 -0.06395 1.61338 A22 2.19258 0.00091 0.00000 0.01003 0.01015 2.20273 A23 2.09401 0.00027 0.00000 -0.00044 0.00041 2.09442 A24 1.89595 -0.00139 0.00000 -0.01560 -0.01639 1.87957 A25 1.86810 -0.00239 0.00000 -0.03955 -0.04171 1.82639 A26 1.58861 0.00058 0.00000 -0.03965 -0.03934 1.54927 A27 1.69673 0.00237 0.00000 0.04353 0.04403 1.74076 A28 2.21727 -0.00037 0.00000 -0.00162 -0.00265 2.21462 A29 1.87991 0.00055 0.00000 0.01392 0.01367 1.89358 A30 2.07800 -0.00035 0.00000 0.00963 0.01000 2.08800 A31 1.94430 -0.00031 0.00000 0.00237 0.00255 1.94685 A32 1.87487 0.00025 0.00000 0.00635 0.00623 1.88110 A33 1.95064 0.00024 0.00000 -0.00875 -0.00892 1.94172 A34 1.84321 0.00001 0.00000 0.00095 0.00092 1.84413 A35 1.93992 0.00057 0.00000 0.00756 0.00730 1.94723 A36 1.90622 -0.00081 0.00000 -0.00824 -0.00784 1.89837 A37 1.97158 -0.00033 0.00000 -0.00206 -0.00290 1.96868 A38 1.94128 0.00080 0.00000 0.01752 0.01762 1.95891 A39 1.83404 0.00029 0.00000 -0.01360 -0.01340 1.82064 A40 1.95482 -0.00049 0.00000 0.00687 0.00696 1.96178 A41 1.89902 -0.00072 0.00000 -0.01193 -0.01183 1.88719 A42 1.85471 0.00051 0.00000 0.00107 0.00107 1.85578 A43 1.86564 -0.00252 0.00000 -0.01084 -0.01187 1.85378 A44 2.29436 -0.00218 0.00000 -0.01732 -0.01693 2.27742 A45 2.12259 0.00472 0.00000 0.02893 0.02933 2.15192 A46 1.87276 -0.00274 0.00000 -0.01721 -0.01848 1.85428 A47 2.32906 -0.00935 0.00000 -0.07178 -0.07137 2.25769 A48 2.08099 0.01208 0.00000 0.08983 0.09022 2.17121 A49 1.90885 0.00606 0.00000 0.02400 0.02228 1.93113 D1 -1.21098 -0.00127 0.00000 -0.02935 -0.02820 -1.23917 D2 -2.99942 0.00087 0.00000 0.01982 0.02046 -2.97896 D3 0.62061 0.00071 0.00000 0.04285 0.04294 0.66355 D4 1.64014 -0.00049 0.00000 -0.02969 -0.02896 1.61118 D5 -0.14831 0.00166 0.00000 0.01949 0.01970 -0.12861 D6 -2.81146 0.00150 0.00000 0.04252 0.04218 -2.76928 D7 0.03549 -0.00037 0.00000 -0.02575 -0.02592 0.00957 D8 2.87909 0.00091 0.00000 0.01216 0.01207 2.89117 D9 -2.81649 -0.00167 0.00000 -0.02835 -0.02812 -2.84460 D10 0.02712 -0.00040 0.00000 0.00955 0.00987 0.03699 D11 -1.20899 -0.00154 0.00000 0.05562 0.05571 -1.15328 D12 1.02295 -0.00070 0.00000 0.09117 0.09344 1.11639 D13 2.97666 -0.00186 0.00000 0.05509 0.05565 3.03231 D14 0.91761 -0.00103 0.00000 0.05451 0.05433 0.97194 D15 -3.13363 -0.00019 0.00000 0.09007 0.09205 -3.04158 D16 -1.17992 -0.00134 0.00000 0.05399 0.05427 -1.12565 D17 2.97888 -0.00001 0.00000 0.06910 0.06830 3.04717 D18 -1.07237 0.00083 0.00000 0.10465 0.10602 -0.96635 D19 0.88134 -0.00033 0.00000 0.06857 0.06824 0.94958 D20 -0.71999 0.00068 0.00000 -0.04566 -0.04545 -0.76544 D21 -2.93566 0.00095 0.00000 -0.06770 -0.06735 -3.00301 D22 1.34780 -0.00019 0.00000 -0.06977 -0.06943 1.27837 D23 1.03383 0.00073 0.00000 -0.00908 -0.00987 1.02396 D24 -1.18183 0.00099 0.00000 -0.03111 -0.03177 -1.21360 D25 3.10163 -0.00014 0.00000 -0.03318 -0.03385 3.06778 D26 2.87456 0.00045 0.00000 -0.02331 -0.02310 2.85147 D27 0.65890 0.00072 0.00000 -0.04534 -0.04500 0.61390 D28 -1.34083 -0.00042 0.00000 -0.04741 -0.04708 -1.38791 D29 1.14928 0.00172 0.00000 -0.02385 -0.02515 1.12413 D30 -1.68904 -0.00007 0.00000 -0.06811 -0.06873 -1.75777 D31 2.91684 0.00134 0.00000 -0.01920 -0.01958 2.89727 D32 0.07852 -0.00045 0.00000 -0.06347 -0.06316 0.01536 D33 -0.57139 -0.00105 0.00000 0.00467 0.00449 -0.56690 D34 2.87347 -0.00284 0.00000 -0.03959 -0.03909 2.83438 D35 -1.00995 0.00034 0.00000 0.09707 0.09525 -0.91471 D36 1.24959 -0.00049 0.00000 0.06812 0.06880 1.31839 D37 -2.94848 -0.00054 0.00000 0.07571 0.07589 -2.87259 D38 -3.11848 0.00042 0.00000 0.10156 0.09994 -3.01854 D39 -0.85894 -0.00040 0.00000 0.07261 0.07349 -0.78545 D40 1.22618 -0.00045 0.00000 0.08019 0.08058 1.30676 D41 1.11534 -0.00013 0.00000 0.09892 0.09712 1.21245 D42 -2.90831 -0.00096 0.00000 0.06996 0.07067 -2.83764 D43 -0.82319 -0.00101 0.00000 0.07755 0.07776 -0.74543 D44 2.58958 0.00219 0.00000 -0.00739 -0.00756 2.58202 D45 -1.68290 0.00219 0.00000 -0.00131 -0.00143 -1.68433 D46 0.40775 0.00150 0.00000 -0.01252 -0.01233 0.39541 D47 0.88957 0.00072 0.00000 0.00232 0.00276 0.89234 D48 2.90028 0.00072 0.00000 0.00841 0.00889 2.90917 D49 -1.29226 0.00003 0.00000 -0.00281 -0.00201 -1.29427 D50 -0.88637 -0.00014 0.00000 0.01307 0.01318 -0.87319 D51 1.12433 -0.00014 0.00000 0.01915 0.01931 1.14364 D52 -3.06821 -0.00083 0.00000 0.00794 0.00840 -3.05980 D53 0.00464 -0.00073 0.00000 -0.10868 -0.10761 -0.10297 D54 -1.82355 0.00074 0.00000 -0.02009 -0.01933 -1.84287 D55 1.81342 0.00118 0.00000 -0.07036 -0.07039 1.74303 D56 1.81674 -0.00074 0.00000 -0.02519 -0.02478 1.79196 D57 -0.01144 0.00073 0.00000 0.06340 0.06351 0.05206 D58 -2.65766 0.00117 0.00000 0.01313 0.01244 -2.64522 D59 -1.79766 -0.00122 0.00000 -0.03963 -0.03847 -1.83613 D60 2.65734 0.00025 0.00000 0.04897 0.04981 2.70715 D61 0.01112 0.00069 0.00000 -0.00130 -0.00125 0.00987 D62 -1.92566 -0.00002 0.00000 0.05843 0.05827 -1.86739 D63 1.17820 0.00071 0.00000 0.08343 0.08356 1.26177 D64 2.72280 -0.00045 0.00000 0.04849 0.04798 2.77078 D65 -0.45652 0.00028 0.00000 0.07349 0.07327 -0.38325 D66 0.02275 -0.00025 0.00000 0.05832 0.05717 0.07991 D67 3.12661 0.00048 0.00000 0.08332 0.08246 -3.07411 D68 1.88779 -0.00238 0.00000 -0.07804 -0.07859 1.80920 D69 -1.22282 -0.00194 0.00000 -0.11406 -0.11407 -1.33689 D70 -0.04101 -0.00086 0.00000 -0.05577 -0.05464 -0.09565 D71 3.13156 -0.00042 0.00000 -0.09179 -0.09013 3.04143 D72 -2.73358 -0.00043 0.00000 -0.09744 -0.09704 -2.83062 D73 0.43899 0.00001 0.00000 -0.13345 -0.13253 0.30647 D74 0.20214 -0.00088 0.00000 0.03445 0.03458 0.23671 D75 2.41062 -0.00047 0.00000 0.06225 0.06216 2.47277 D76 -1.82742 -0.00059 0.00000 0.06011 0.06009 -1.76733 D77 -1.98212 -0.00108 0.00000 0.03218 0.03243 -1.94969 D78 0.22636 -0.00068 0.00000 0.05999 0.06002 0.28637 D79 2.27151 -0.00079 0.00000 0.05784 0.05795 2.32946 D80 2.27425 -0.00094 0.00000 0.03161 0.03185 2.30611 D81 -1.80045 -0.00053 0.00000 0.05942 0.05943 -1.74102 D82 0.24470 -0.00065 0.00000 0.05728 0.05737 0.30207 D83 -0.04901 -0.00052 0.00000 -0.09482 -0.09487 -0.14388 D84 3.12578 -0.00101 0.00000 -0.11572 -0.11676 3.00902 D85 0.05592 0.00093 0.00000 0.09440 0.09406 0.14999 D86 -3.11144 0.00016 0.00000 0.12131 0.12406 -2.98738 Item Value Threshold Converged? Maximum Force 0.039325 0.000450 NO RMS Force 0.003849 0.000300 NO Maximum Displacement 0.195210 0.001800 NO RMS Displacement 0.061315 0.001200 NO Predicted change in Energy=-5.234492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747154 0.710915 -0.195517 2 6 0 -1.421983 0.522324 0.102629 3 6 0 -2.450703 3.033369 0.245497 4 6 0 -3.263624 2.004663 -0.112473 5 1 0 -3.296514 -0.038623 -0.731127 6 1 0 -4.216920 2.219901 -0.555783 7 6 0 -0.719717 1.512236 -1.698698 8 1 0 -1.127017 0.757738 -2.327067 9 6 0 -1.088176 2.829425 -1.674429 10 1 0 -1.860472 3.285956 -2.242871 11 1 0 -2.778954 4.045004 0.093156 12 1 0 -0.941495 -0.418769 -0.087250 13 6 0 -1.297918 2.831447 1.212025 14 1 0 -0.476275 3.486461 0.988476 15 1 0 -1.640262 3.118050 2.200195 16 6 0 -0.848021 1.341565 1.250350 17 1 0 0.225402 1.237106 1.331023 18 1 0 -1.266590 0.885431 2.141015 19 6 0 0.702765 1.432094 -1.264630 20 6 0 0.070560 3.630965 -1.243951 21 8 0 1.070336 2.719604 -0.902614 22 8 0 1.439051 0.499327 -1.198182 23 8 0 0.188451 4.802283 -1.184062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371327 0.000000 3 C 2.382472 2.717356 0.000000 4 C 1.395501 2.373866 1.359125 0.000000 5 H 1.072605 2.126894 3.332616 2.135142 0.000000 6 H 2.137065 3.335709 2.103166 1.073138 2.445164 7 C 2.648050 2.172068 3.014972 3.038101 3.159311 8 H 2.677787 2.458830 3.680860 3.320292 2.808547 9 C 3.070419 2.931225 2.363089 2.802234 3.740625 10 H 3.407155 3.651206 2.569854 2.854671 3.924337 11 H 3.346714 3.775015 1.074412 2.107174 4.198014 12 H 2.132677 1.073582 3.782286 3.356478 2.470871 13 C 2.928843 2.564801 1.517848 2.510352 4.000941 14 H 3.776558 3.234996 2.157701 3.343222 4.830839 15 H 3.571967 3.344432 2.117741 3.037000 4.615236 16 C 2.468797 1.522450 2.537818 2.851688 3.438938 17 H 3.382794 2.175717 3.400950 3.853067 4.275961 18 H 2.771626 2.076298 3.099798 3.212325 3.636436 19 C 3.683075 2.685448 3.845637 4.169837 4.294400 20 C 4.191112 3.701974 2.988702 3.878387 5.006601 21 O 4.371275 3.471340 3.716762 4.463034 5.167843 22 O 4.309805 3.142952 4.861663 5.055685 4.788853 23 O 5.131695 4.750486 3.483939 4.570755 5.982015 6 7 8 9 10 6 H 0.000000 7 C 3.746662 0.000000 8 H 3.850048 1.063019 0.000000 9 C 3.378155 1.367968 2.172402 0.000000 10 H 3.087975 2.177965 2.633805 1.062068 0.000000 11 H 2.412441 3.723723 4.403691 2.731432 2.622363 12 H 4.232082 2.524823 2.536803 3.618206 4.383630 13 C 3.466945 3.247605 4.105441 2.894065 3.529781 14 H 4.240441 3.343311 4.343066 2.810193 3.521053 15 H 3.878306 4.315948 5.131335 3.924388 4.451688 16 C 3.922126 2.956767 3.635465 3.290248 4.124113 17 H 4.925459 3.185617 3.929435 3.646054 4.617508 18 H 4.214022 3.928785 4.472085 4.285856 5.033257 19 C 5.032535 1.489393 2.220727 2.308233 3.311185 20 C 4.565869 2.306587 3.295871 1.473244 2.201308 21 O 5.322130 2.301255 3.272055 2.294980 3.272106 22 O 5.946685 2.436550 2.815291 3.470309 4.443369 23 O 5.144971 3.451670 4.404005 2.400501 2.760147 11 12 13 14 15 11 H 0.000000 12 H 4.830536 0.000000 13 C 2.217669 3.518389 0.000000 14 H 2.532963 4.077308 1.074297 0.000000 15 H 2.568166 4.269634 1.084353 1.720133 0.000000 16 C 3.517980 2.212846 1.556799 2.192567 2.164659 17 H 4.294503 2.472867 2.208299 2.381026 2.788209 18 H 4.057570 2.602267 2.156614 2.952677 2.264447 19 C 4.559961 2.741443 3.477749 3.269104 4.509683 20 C 3.174746 4.331577 2.922974 2.302963 3.879708 21 O 4.191095 3.815975 3.176922 2.560526 4.139266 22 O 5.659589 2.782817 4.328842 4.168082 5.280989 23 O 3.318170 5.453362 3.440163 2.625484 4.199289 16 17 18 19 20 16 C 0.000000 17 H 1.081506 0.000000 18 H 1.084686 1.733725 0.000000 19 C 2.956054 2.646377 3.971854 0.000000 20 C 3.508087 3.519237 4.558939 2.288044 0.000000 21 O 3.195987 2.810844 4.253127 1.387027 1.395221 22 O 3.454760 2.900714 4.315067 1.190204 3.417897 23 O 4.356283 4.363198 5.339945 3.410159 1.178758 21 22 23 21 O 0.000000 22 O 2.270009 0.000000 23 O 2.279141 4.481029 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 -2.226333 -0.756694 -0.672649 2 6 0 -1.264794 -1.332114 0.117838 3 6 0 -1.476728 1.376668 0.077706 4 6 0 -2.327793 0.635097 -0.679251 5 1 0 -2.694970 -1.319412 -1.456364 6 1 0 -2.900923 1.117048 -1.447932 7 6 0 0.379364 -0.666103 -1.135579 8 1 0 0.070227 -1.280183 -1.946350 9 6 0 0.436660 0.700663 -1.133142 10 1 0 0.141944 1.352494 -1.918156 11 1 0 -1.400452 2.434503 -0.094134 12 1 0 -1.046824 -2.380987 0.047591 13 6 0 -0.945973 0.863843 1.404044 14 1 0 0.045778 1.227703 1.599370 15 1 0 -1.568735 1.274591 2.190984 16 6 0 -1.009664 -0.690056 1.474497 17 1 0 -0.149676 -1.115613 1.973474 18 1 0 -1.874297 -0.965803 2.068565 19 6 0 1.399712 -1.163603 -0.171382 20 6 0 1.488891 1.122607 -0.192282 21 8 0 1.941260 -0.039240 0.433910 22 8 0 1.733527 -2.274317 0.095951 23 8 0 1.907448 2.202784 0.025659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028544 0.9008864 0.6879061 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 825.2966261668 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.012049 0.009346 -0.015725 Ang= 2.51 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) = -605.599458784 A.U. after 16 cycles NFock= 16 Conv=0.61D-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 0.002699884 -0.002325222 -0.003323594 2 6 -0.004525927 -0.005628612 0.005742601 3 6 0.006368035 0.007827755 0.001010049 4 6 -0.007032939 0.000508219 -0.001616877 5 1 -0.000602396 -0.001073750 0.000949787 6 1 -0.000355079 -0.000896360 -0.000180788 7 6 0.003876658 0.000103036 0.000574432 8 1 0.000993057 -0.000962975 -0.000121269 9 6 -0.003854185 -0.001709132 -0.002786863 10 1 -0.001191460 -0.000123489 -0.000112619 11 1 0.000334350 -0.000081138 0.001866372 12 1 -0.001356703 -0.000787248 -0.000147456 13 6 0.000237180 -0.002286297 -0.000706068 14 1 0.000810087 0.002245382 0.000634220 15 1 -0.001884498 -0.001209204 0.000096845 16 6 0.000619375 -0.000898110 0.000397852 17 1 -0.000274029 0.002321600 -0.003051295 18 1 0.001115504 0.000357856 0.000910860 19 6 -0.003765083 0.000293109 -0.004282156 20 6 -0.015611864 -0.023721443 -0.006866507 21 8 0.010424617 0.004184579 0.003357280 22 8 0.001852287 0.000223924 0.001893114 23 8 0.011123130 0.023637520 0.005762085 ------------------------------------------------------------------- Cartesian Forces: Max 0.023721443 RMS 0.005515998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024893539 RMS 0.002648717 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 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 --- -0.12632 -0.00075 0.00342 0.00793 0.00997 Eigenvalues --- 0.01519 0.01616 0.01820 0.02212 0.02360 Eigenvalues --- 0.02640 0.02795 0.03029 0.03194 0.03524 Eigenvalues --- 0.03727 0.04420 0.04515 0.04568 0.04710 Eigenvalues --- 0.05258 0.05317 0.05605 0.06117 0.06816 Eigenvalues --- 0.07537 0.08490 0.09318 0.09811 0.10270 Eigenvalues --- 0.10527 0.11332 0.11620 0.13064 0.13669 Eigenvalues --- 0.15082 0.17030 0.19490 0.20839 0.22914 Eigenvalues --- 0.24407 0.27135 0.28282 0.29033 0.29325 Eigenvalues --- 0.29564 0.29801 0.29974 0.30104 0.30146 Eigenvalues --- 0.30234 0.30495 0.30912 0.31053 0.31721 Eigenvalues --- 0.32998 0.35150 0.36476 0.37040 0.42523 Eigenvalues --- 0.60674 0.71888 0.89663 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 -0.62488 -0.45663 -0.21033 0.19506 -0.14518 R1 D58 D73 R7 D59 1 0.13243 0.12672 0.12363 0.11458 -0.10858 RFO step: Lambda0=1.726476023D-04 Lambda=-5.31866615D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.09827835 RMS(Int)= 0.00380771 Iteration 2 RMS(Cart)= 0.00470121 RMS(Int)= 0.00146007 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00146005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59143 0.00053 0.00000 -0.00319 -0.00346 2.58797 R2 2.63711 0.00511 0.00000 0.00271 0.00180 2.63892 R3 2.02693 0.00058 0.00000 0.00063 0.00063 2.02756 R4 4.10461 0.00438 0.00000 0.15392 0.15368 4.25829 R5 2.02878 0.00011 0.00000 0.00017 0.00017 2.02895 R6 2.87701 0.00089 0.00000 -0.00834 -0.00799 2.86903 R7 2.56837 0.00762 0.00000 0.00874 0.00814 2.57651 R8 4.46559 0.00051 0.00000 -0.15658 -0.15662 4.30897 R9 2.03035 -0.00044 0.00000 0.00006 0.00006 2.03040 R10 2.86832 -0.00112 0.00000 0.00381 0.00454 2.87286 R11 2.02794 0.00021 0.00000 0.00018 0.00018 2.02812 R12 2.00881 0.00037 0.00000 -0.00013 -0.00013 2.00868 R13 2.58509 0.00325 0.00000 0.00166 0.00116 2.58625 R14 2.81454 0.00174 0.00000 -0.01191 -0.01203 2.80251 R15 2.00702 0.00087 0.00000 0.00158 0.00158 2.00860 R16 2.78403 0.00342 0.00000 0.01237 0.01252 2.79655 R17 2.03013 0.00186 0.00000 0.00265 0.00265 2.03278 R18 2.04913 0.00036 0.00000 -0.00038 -0.00038 2.04875 R19 2.94192 0.00010 0.00000 0.00003 0.00142 2.94335 R20 2.04375 -0.00072 0.00000 -0.00182 -0.00182 2.04193 R21 2.04976 0.00017 0.00000 0.00060 0.00060 2.05036 R22 2.62110 0.00233 0.00000 0.01324 0.01314 2.63424 R23 2.24916 0.00108 0.00000 0.00062 0.00062 2.24978 R24 2.63659 0.00283 0.00000 -0.00622 -0.00617 2.63042 R25 2.22753 0.02489 0.00000 0.00954 0.00954 2.23707 A1 2.06258 -0.00022 0.00000 0.01008 0.01013 2.07271 A2 2.10296 0.00001 0.00000 -0.00405 -0.00423 2.09874 A3 2.08061 0.00045 0.00000 0.00104 0.00059 2.08120 A4 1.64031 0.00091 0.00000 0.00650 0.00664 1.64695 A5 2.11133 -0.00058 0.00000 -0.00923 -0.01057 2.10076 A6 2.04228 0.00056 0.00000 0.02612 0.02581 2.06809 A7 1.67913 0.00070 0.00000 0.02867 0.03082 1.70995 A8 1.83181 -0.00270 0.00000 -0.08162 -0.08370 1.74811 A9 2.02228 0.00048 0.00000 0.00424 0.00503 2.02732 A10 1.63640 0.00026 0.00000 -0.00676 -0.00658 1.62982 A11 2.08585 0.00034 0.00000 0.00977 0.00877 2.09462 A12 2.11916 -0.00048 0.00000 -0.01408 -0.01443 2.10472 A13 1.71350 0.00067 0.00000 -0.00853 -0.00609 1.70741 A14 1.63881 -0.00058 0.00000 0.06556 0.06307 1.70189 A15 2.03486 0.00003 0.00000 -0.01147 -0.01139 2.02347 A16 2.08980 -0.00114 0.00000 -0.00757 -0.00783 2.08197 A17 2.08303 -0.00024 0.00000 0.00175 0.00163 2.08466 A18 2.08096 0.00148 0.00000 0.00466 0.00482 2.08578 A19 1.61368 -0.00081 0.00000 -0.06067 -0.05894 1.55473 A20 1.91456 -0.00029 0.00000 -0.01807 -0.02477 1.88979 A21 1.61338 0.00169 0.00000 0.07949 0.08270 1.69608 A22 2.20273 0.00060 0.00000 0.00390 0.00408 2.20681 A23 2.09442 -0.00025 0.00000 -0.00022 0.00064 2.09506 A24 1.87957 -0.00055 0.00000 0.00291 0.00215 1.88172 A25 1.82639 0.00076 0.00000 0.03633 0.03028 1.85667 A26 1.54927 -0.00041 0.00000 0.05333 0.05593 1.60521 A27 1.74076 -0.00028 0.00000 -0.06083 -0.05827 1.68249 A28 2.21462 0.00087 0.00000 -0.01280 -0.01339 2.20123 A29 1.89358 -0.00149 0.00000 -0.00152 -0.00144 1.89214 A30 2.08800 0.00065 0.00000 -0.00268 -0.00257 2.08543 A31 1.94685 -0.00106 0.00000 -0.00095 -0.00071 1.94614 A32 1.88110 -0.00014 0.00000 -0.01752 -0.01718 1.86392 A33 1.94172 0.00076 0.00000 0.01842 0.01750 1.95922 A34 1.84413 0.00033 0.00000 0.00509 0.00490 1.84903 A35 1.94723 0.00075 0.00000 -0.00560 -0.00628 1.94095 A36 1.89837 -0.00070 0.00000 -0.00080 0.00054 1.89891 A37 1.96868 0.00162 0.00000 -0.00306 -0.00533 1.96335 A38 1.95891 -0.00026 0.00000 -0.01653 -0.01572 1.94319 A39 1.82064 -0.00012 0.00000 0.01955 0.02006 1.84070 A40 1.96178 -0.00137 0.00000 -0.00395 -0.00432 1.95747 A41 1.88719 -0.00070 0.00000 0.00674 0.00816 1.89535 A42 1.85578 0.00086 0.00000 0.00048 0.00026 1.85604 A43 1.85378 0.00279 0.00000 0.00725 0.00627 1.86005 A44 2.27742 0.00099 0.00000 0.00799 0.00849 2.28591 A45 2.15192 -0.00379 0.00000 -0.01531 -0.01486 2.13706 A46 1.85428 0.00250 0.00000 0.00292 0.00211 1.85638 A47 2.25769 0.00956 0.00000 0.00507 0.00523 2.26292 A48 2.17121 -0.01206 0.00000 -0.00785 -0.00775 2.16346 A49 1.93113 -0.00322 0.00000 0.00018 -0.00076 1.93037 D1 -1.23917 0.00078 0.00000 0.04570 0.04878 -1.19040 D2 -2.97896 -0.00051 0.00000 0.00947 0.01036 -2.96860 D3 0.66355 -0.00167 0.00000 -0.03797 -0.03800 0.62555 D4 1.61118 0.00180 0.00000 0.07307 0.07513 1.68631 D5 -0.12861 0.00051 0.00000 0.03683 0.03671 -0.09189 D6 -2.76928 -0.00065 0.00000 -0.01061 -0.01165 -2.78093 D7 0.00957 0.00023 0.00000 0.01825 0.01823 0.02780 D8 2.89117 0.00086 0.00000 0.01393 0.01305 2.90422 D9 -2.84460 -0.00071 0.00000 -0.00786 -0.00701 -2.85161 D10 0.03699 -0.00007 0.00000 -0.01218 -0.01219 0.02480 D11 -1.15328 -0.00031 0.00000 -0.13439 -0.13470 -1.28798 D12 1.11639 -0.00015 0.00000 -0.16703 -0.16441 0.95198 D13 3.03231 -0.00012 0.00000 -0.13558 -0.13448 2.89784 D14 0.97194 -0.00064 0.00000 -0.13839 -0.13922 0.83272 D15 -3.04158 -0.00048 0.00000 -0.17103 -0.16892 3.07268 D16 -1.12565 -0.00046 0.00000 -0.13958 -0.13900 -1.26465 D17 3.04717 -0.00060 0.00000 -0.14556 -0.14605 2.90112 D18 -0.96635 -0.00044 0.00000 -0.17820 -0.17576 -1.14210 D19 0.94958 -0.00041 0.00000 -0.14675 -0.14583 0.80375 D20 -0.76544 0.00081 0.00000 0.07933 0.07905 -0.68640 D21 -3.00301 0.00154 0.00000 0.10154 0.10242 -2.90059 D22 1.27837 0.00072 0.00000 0.09763 0.09832 1.37669 D23 1.02396 0.00054 0.00000 0.04968 0.04672 1.07069 D24 -1.21360 0.00127 0.00000 0.07189 0.07009 -1.14351 D25 3.06778 0.00045 0.00000 0.06798 0.06600 3.13378 D26 2.85147 0.00002 0.00000 0.03864 0.03754 2.88900 D27 0.61390 0.00075 0.00000 0.06086 0.06091 0.67481 D28 -1.38791 -0.00007 0.00000 0.05695 0.05681 -1.33109 D29 1.12413 0.00010 0.00000 0.04952 0.04633 1.17046 D30 -1.75777 -0.00028 0.00000 0.05427 0.05199 -1.70578 D31 2.89727 0.00109 0.00000 0.03739 0.03687 2.93414 D32 0.01536 0.00072 0.00000 0.04213 0.04253 0.05789 D33 -0.56690 0.00069 0.00000 -0.02167 -0.02159 -0.58849 D34 2.83438 0.00032 0.00000 -0.01692 -0.01593 2.81845 D35 -0.91471 -0.00090 0.00000 -0.15194 -0.15427 -1.06897 D36 1.31839 0.00001 0.00000 -0.14217 -0.14155 1.17685 D37 -2.87259 0.00057 0.00000 -0.13949 -0.13998 -3.01257 D38 -3.01854 -0.00141 0.00000 -0.15917 -0.16095 3.10369 D39 -0.78545 -0.00049 0.00000 -0.14941 -0.14823 -0.93368 D40 1.30676 0.00007 0.00000 -0.14672 -0.14667 1.16009 D41 1.21245 -0.00142 0.00000 -0.15912 -0.16142 1.05103 D42 -2.83764 -0.00051 0.00000 -0.14935 -0.14870 -2.98634 D43 -0.74543 0.00005 0.00000 -0.14667 -0.14714 -0.89257 D44 2.58202 0.00062 0.00000 0.06554 0.06474 2.64677 D45 -1.68433 0.00036 0.00000 0.06080 0.06019 -1.62414 D46 0.39541 -0.00014 0.00000 0.05965 0.06015 0.45557 D47 0.89234 0.00075 0.00000 0.03465 0.03603 0.92837 D48 2.90917 0.00049 0.00000 0.02991 0.03148 2.94065 D49 -1.29427 -0.00001 0.00000 0.02876 0.03144 -1.26283 D50 -0.87319 0.00029 0.00000 0.01190 0.01215 -0.86104 D51 1.14364 0.00003 0.00000 0.00716 0.00760 1.15124 D52 -3.05980 -0.00047 0.00000 0.00601 0.00756 -3.05224 D53 -0.10297 0.00153 0.00000 0.16945 0.16989 0.06692 D54 -1.84287 0.00112 0.00000 0.07529 0.07713 -1.76575 D55 1.74303 0.00099 0.00000 0.11630 0.11680 1.85982 D56 1.79196 0.00053 0.00000 0.07157 0.07047 1.86244 D57 0.05206 0.00012 0.00000 -0.02258 -0.02229 0.02977 D58 -2.64522 -0.00001 0.00000 0.01843 0.01738 -2.62784 D59 -1.83613 -0.00004 0.00000 0.08542 0.08540 -1.75073 D60 2.70715 -0.00045 0.00000 -0.00873 -0.00736 2.69979 D61 0.00987 -0.00057 0.00000 0.03227 0.03231 0.04217 D62 -1.86739 0.00030 0.00000 -0.07928 -0.07534 -1.94273 D63 1.26177 -0.00050 0.00000 -0.08600 -0.08260 1.17916 D64 2.77078 0.00028 0.00000 -0.05528 -0.05527 2.71551 D65 -0.38325 -0.00053 0.00000 -0.06201 -0.06254 -0.44578 D66 0.07991 0.00051 0.00000 -0.06939 -0.07017 0.00974 D67 -3.07411 -0.00030 0.00000 -0.07612 -0.07743 3.13164 D68 1.80920 0.00070 0.00000 0.02965 0.02545 1.83465 D69 -1.33689 0.00084 0.00000 0.06447 0.06087 -1.27602 D70 -0.09565 0.00043 0.00000 0.01546 0.01641 -0.07924 D71 3.04143 0.00057 0.00000 0.05028 0.05183 3.09327 D72 -2.83062 0.00019 0.00000 0.05603 0.05626 -2.77436 D73 0.30647 0.00034 0.00000 0.09085 0.09168 0.39815 D74 0.23671 -0.00075 0.00000 -0.08386 -0.08411 0.15260 D75 2.47277 -0.00090 0.00000 -0.11268 -0.11363 2.35914 D76 -1.76733 -0.00108 0.00000 -0.11013 -0.11069 -1.87801 D77 -1.94969 -0.00049 0.00000 -0.09236 -0.09174 -2.04143 D78 0.28637 -0.00064 0.00000 -0.12117 -0.12126 0.16511 D79 2.32946 -0.00082 0.00000 -0.11862 -0.11832 2.21114 D80 2.30611 -0.00090 0.00000 -0.09487 -0.09443 2.21167 D81 -1.74102 -0.00105 0.00000 -0.12369 -0.12395 -1.86497 D82 0.30207 -0.00123 0.00000 -0.12113 -0.12101 0.18106 D83 -0.14388 0.00005 0.00000 0.08077 0.08213 -0.06175 D84 3.00902 0.00074 0.00000 0.08670 0.08844 3.09746 D85 0.14999 -0.00039 0.00000 -0.06238 -0.06343 0.08655 D86 -2.98738 -0.00060 0.00000 -0.09505 -0.09635 -3.08374 Item Value Threshold Converged? Maximum Force 0.024894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.370207 0.001800 NO RMS Displacement 0.098631 0.001200 NO Predicted change in Energy=-4.490872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814386 0.744940 -0.189795 2 6 0 -1.514557 0.460301 0.134155 3 6 0 -2.357883 3.047817 0.210507 4 6 0 -3.245921 2.071815 -0.132646 5 1 0 -3.413444 0.020754 -0.707371 6 1 0 -4.179916 2.342814 -0.586566 7 6 0 -0.656256 1.500103 -1.671363 8 1 0 -0.995192 0.693869 -2.275490 9 6 0 -1.127511 2.784839 -1.691171 10 1 0 -1.918923 3.152656 -2.297917 11 1 0 -2.616913 4.081777 0.075385 12 1 0 -1.110649 -0.517141 -0.050882 13 6 0 -1.245409 2.765863 1.207538 14 1 0 -0.386491 3.387577 1.026271 15 1 0 -1.619695 3.052405 2.183852 16 6 0 -0.852897 1.258995 1.242891 17 1 0 0.218256 1.116862 1.244399 18 1 0 -1.219423 0.827609 2.168524 19 6 0 0.752472 1.540641 -1.209624 20 6 0 -0.025783 3.692874 -1.301711 21 8 0 1.050765 2.879285 -0.960149 22 8 0 1.541978 0.666953 -1.034366 23 8 0 -0.007454 4.874863 -1.238759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369496 0.000000 3 C 2.381571 2.722548 0.000000 4 C 1.396455 2.380291 1.363432 0.000000 5 H 1.072940 2.123003 3.334639 2.136638 0.000000 6 H 2.138994 3.341771 2.110015 1.073233 2.448271 7 C 2.724489 2.253390 2.971934 3.066084 3.274117 8 H 2.768068 2.476022 3.684858 3.399455 2.959734 9 C 3.043167 2.980788 2.280209 2.724897 3.719344 10 H 3.323121 3.650653 2.548700 2.759989 3.817361 11 H 3.353177 3.785991 1.074443 2.116335 4.211778 12 H 2.124822 1.073673 3.785874 3.356899 2.454216 13 C 2.915194 2.557383 1.520252 2.505962 3.987840 14 H 3.789066 3.261495 2.160392 3.354200 4.848036 15 H 3.519358 3.306254 2.106901 2.995385 4.557149 16 C 2.482797 1.518223 2.555520 2.877385 3.448646 17 H 3.375227 2.160175 3.381421 3.848209 4.266158 18 H 2.848229 2.088223 3.171631 3.309098 3.706145 19 C 3.794163 2.848210 3.736664 4.174827 4.462866 20 C 4.207491 3.837667 2.853348 3.789965 5.031297 21 O 4.481994 3.691864 3.608008 4.449526 5.307001 22 O 4.438163 3.278803 4.735730 5.070573 5.008064 23 O 5.102496 4.862573 3.311040 4.423600 5.953614 6 7 8 9 10 6 H 0.000000 7 C 3.781947 0.000000 8 H 3.964082 1.062949 0.000000 9 C 3.276082 1.368583 2.175107 0.000000 10 H 2.949010 2.172057 2.626674 1.062903 0.000000 11 H 2.430052 3.682437 4.431084 2.649733 2.642540 12 H 4.229267 2.627110 2.535499 3.686991 4.378343 13 C 3.465416 3.199581 4.060449 2.901168 3.590466 14 H 4.252393 3.303416 4.304440 2.880433 3.667937 15 H 3.838420 4.266209 5.083151 3.915308 4.492866 16 C 3.948497 2.930815 3.566317 3.318483 4.154478 17 H 4.919279 3.068112 3.747132 3.634668 4.610857 18 H 4.318667 3.938799 4.451677 4.328561 5.083723 19 C 5.035885 1.483024 2.215271 2.305267 3.304441 20 C 4.426163 2.311359 3.298792 1.479869 2.206410 21 O 5.271375 2.306922 3.269879 2.299609 3.268548 22 O 5.979055 2.435598 2.824596 3.470304 4.444448 23 O 4.924030 3.463682 4.419406 2.414002 2.782360 11 12 13 14 15 11 H 0.000000 12 H 4.840952 0.000000 13 C 2.212334 3.518508 0.000000 14 H 2.522079 4.114788 1.075698 0.000000 15 H 2.549448 4.242031 1.084152 1.724275 0.000000 16 C 3.527452 2.212452 1.557551 2.189822 2.165573 17 H 4.265618 2.472591 2.205193 2.359967 2.829658 18 H 4.113857 2.597297 2.163561 2.924372 2.260569 19 C 4.411505 3.008051 3.366804 3.115707 4.407753 20 C 2.959999 4.523906 2.939926 2.375461 3.885859 21 O 3.996271 4.127249 3.159770 2.503982 4.128688 22 O 5.494446 3.066879 4.147419 3.920078 5.103281 23 O 3.027414 5.630435 3.459016 2.736065 4.199398 16 17 18 19 20 16 C 0.000000 17 H 1.080543 0.000000 18 H 1.085003 1.733377 0.000000 19 C 2.944718 2.546999 3.976011 0.000000 20 C 3.617026 3.630160 4.655862 2.290473 0.000000 21 O 3.332064 2.942658 4.376268 1.393981 1.391958 22 O 3.357356 2.673467 4.231979 1.190532 3.418413 23 O 4.466304 4.509944 5.427588 3.419850 1.183807 21 22 23 21 O 0.000000 22 O 2.267424 0.000000 23 O 2.275914 4.488767 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 -2.331126 -0.477726 -0.735188 2 6 0 -1.483873 -1.281701 -0.020132 3 6 0 -1.264503 1.420469 0.229724 4 6 0 -2.225228 0.907151 -0.590312 5 1 0 -2.886421 -0.877342 -1.561719 6 1 0 -2.719016 1.550408 -1.293322 7 6 0 0.354774 -0.648878 -1.158850 8 1 0 0.021721 -1.228758 -1.985092 9 6 0 0.443468 0.715827 -1.106565 10 1 0 0.166923 1.391746 -1.878846 11 1 0 -1.044007 2.471794 0.206858 12 1 0 -1.431606 -2.334169 -0.225926 13 6 0 -0.848036 0.681017 1.491045 14 1 0 0.172290 0.895891 1.755416 15 1 0 -1.454204 1.074275 2.299311 16 6 0 -1.090743 -0.853671 1.382452 17 1 0 -0.249833 -1.426002 1.746979 18 1 0 -1.934512 -1.115932 2.012138 19 6 0 1.356474 -1.205053 -0.217241 20 6 0 1.538515 1.077859 -0.179301 21 8 0 1.997110 -0.115648 0.370949 22 8 0 1.621393 -2.330768 0.065510 23 8 0 1.964040 2.144706 0.107343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027767 0.8994823 0.6856628 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 824.3159443757 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998820 -0.038038 -0.002934 0.030058 Ang= -5.57 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) = -605.602568486 A.U. after 15 cycles NFock= 15 Conv=0.71D-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 0.002239517 -0.002590608 -0.001450163 2 6 -0.002843472 -0.001505877 0.002310948 3 6 0.004046738 0.004867192 0.001861072 4 6 -0.004241763 -0.000080131 -0.001591318 5 1 -0.000421834 -0.000465647 0.000594956 6 1 -0.000412158 -0.000679527 0.000203494 7 6 0.000733832 -0.001181101 -0.000562622 8 1 0.000373104 -0.000773415 0.000407994 9 6 -0.000439327 -0.001075008 -0.003632220 10 1 -0.001130575 0.000631690 0.000953176 11 1 0.000116857 -0.000246753 0.000451685 12 1 -0.000183070 -0.000046542 -0.000376084 13 6 -0.000006636 -0.000794120 -0.000642022 14 1 0.001081902 0.001394244 0.000153404 15 1 -0.000981659 -0.000667679 0.000125164 16 6 0.000133840 -0.000931157 0.000192815 17 1 -0.000149607 0.001289127 -0.001355917 18 1 0.000333820 0.000227433 0.000354991 19 6 -0.002107303 -0.000288140 -0.001471665 20 6 -0.009603069 -0.014860430 -0.001567366 21 8 0.005208151 0.003447835 0.003460955 22 8 0.001482480 0.000155836 0.000050802 23 8 0.006770231 0.014172780 0.001527920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014860430 RMS 0.003298075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014337100 RMS 0.001593461 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 27 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 --- -0.12658 0.00084 0.00297 0.00537 0.00919 Eigenvalues --- 0.01508 0.01605 0.01820 0.02182 0.02351 Eigenvalues --- 0.02640 0.02795 0.03025 0.03191 0.03526 Eigenvalues --- 0.03732 0.04408 0.04524 0.04580 0.04710 Eigenvalues --- 0.05232 0.05328 0.05607 0.06119 0.06831 Eigenvalues --- 0.07503 0.08485 0.09326 0.09817 0.10244 Eigenvalues --- 0.10517 0.11337 0.11641 0.13070 0.13874 Eigenvalues --- 0.15103 0.17095 0.19760 0.20973 0.22863 Eigenvalues --- 0.24341 0.26994 0.28302 0.29038 0.29421 Eigenvalues --- 0.29649 0.29806 0.29972 0.30103 0.30144 Eigenvalues --- 0.30237 0.30502 0.30967 0.31183 0.31866 Eigenvalues --- 0.32959 0.35098 0.36574 0.37295 0.42603 Eigenvalues --- 0.60776 0.71684 0.90377 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 -0.62388 -0.45951 -0.20933 0.19484 -0.14624 R1 D73 D58 R7 D3 1 0.13620 0.12839 0.12577 0.11115 0.10774 RFO step: Lambda0=4.333228354D-05 Lambda=-3.46758661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04903008 RMS(Int)= 0.00275303 Iteration 2 RMS(Cart)= 0.00334906 RMS(Int)= 0.00072527 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00072515 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58797 -0.00046 0.00000 0.00459 0.00487 2.59284 R2 2.63892 0.00315 0.00000 0.00627 0.00664 2.64556 R3 2.02756 0.00026 0.00000 0.00004 0.00004 2.02760 R4 4.25829 0.00126 0.00000 -0.05437 -0.05448 4.20381 R5 2.02895 0.00004 0.00000 -0.00008 -0.00008 2.02887 R6 2.86903 0.00042 0.00000 0.00192 0.00192 2.87094 R7 2.57651 0.00529 0.00000 0.03014 0.03021 2.60673 R8 4.30897 0.00030 0.00000 0.04045 0.04035 4.34932 R9 2.03040 -0.00032 0.00000 -0.00189 -0.00189 2.02851 R10 2.87286 -0.00066 0.00000 -0.00436 -0.00437 2.86849 R11 2.02812 0.00010 0.00000 -0.00079 -0.00079 2.02732 R12 2.00868 0.00024 0.00000 0.00116 0.00116 2.00985 R13 2.58625 0.00219 0.00000 0.01049 0.01062 2.59687 R14 2.80251 0.00135 0.00000 0.00985 0.00973 2.81224 R15 2.00860 0.00052 0.00000 -0.00027 -0.00027 2.00833 R16 2.79655 0.00194 0.00000 -0.00880 -0.00839 2.78816 R17 2.03278 0.00164 0.00000 0.00957 0.00957 2.04235 R18 2.04875 0.00028 0.00000 0.00219 0.00219 2.05094 R19 2.94335 0.00016 0.00000 0.00389 0.00388 2.94722 R20 2.04193 -0.00032 0.00000 -0.00456 -0.00456 2.03737 R21 2.05036 0.00010 0.00000 -0.00137 -0.00137 2.04899 R22 2.63424 0.00156 0.00000 0.00063 0.00005 2.63429 R23 2.24978 0.00088 0.00000 0.01125 0.01125 2.26103 R24 2.63042 0.00146 0.00000 0.02208 0.02187 2.65229 R25 2.23707 0.01434 0.00000 0.03079 0.03079 2.26786 A1 2.07271 -0.00003 0.00000 0.00482 0.00458 2.07730 A2 2.09874 0.00004 0.00000 0.00040 0.00028 2.09901 A3 2.08120 0.00010 0.00000 0.00237 0.00226 2.08346 A4 1.64695 0.00079 0.00000 0.02770 0.02768 1.67463 A5 2.10076 -0.00038 0.00000 -0.00902 -0.00884 2.09192 A6 2.06809 0.00036 0.00000 0.00614 0.00600 2.07409 A7 1.70995 0.00010 0.00000 -0.01440 -0.01413 1.69582 A8 1.74811 -0.00139 0.00000 -0.01834 -0.01862 1.72950 A9 2.02732 0.00022 0.00000 0.00465 0.00463 2.03195 A10 1.62982 0.00012 0.00000 -0.00905 -0.00891 1.62090 A11 2.09462 0.00032 0.00000 0.00611 0.00624 2.10086 A12 2.10472 -0.00035 0.00000 -0.01617 -0.01644 2.08828 A13 1.70741 0.00036 0.00000 0.00610 0.00624 1.71365 A14 1.70189 -0.00047 0.00000 0.02290 0.02256 1.72445 A15 2.02347 0.00003 0.00000 0.00282 0.00277 2.02624 A16 2.08197 -0.00088 0.00000 -0.00897 -0.00944 2.07253 A17 2.08466 -0.00021 0.00000 -0.00280 -0.00286 2.08180 A18 2.08578 0.00116 0.00000 0.02014 0.02013 2.10590 A19 1.55473 -0.00035 0.00000 0.00910 0.00914 1.56388 A20 1.88979 -0.00002 0.00000 0.00948 0.00903 1.89882 A21 1.69608 0.00048 0.00000 0.00716 0.00811 1.70419 A22 2.20681 0.00055 0.00000 0.01294 0.01292 2.21973 A23 2.09506 -0.00006 0.00000 -0.01710 -0.01667 2.07839 A24 1.88172 -0.00051 0.00000 -0.00899 -0.01003 1.87168 A25 1.85667 0.00018 0.00000 -0.00950 -0.00982 1.84685 A26 1.60521 -0.00020 0.00000 -0.02912 -0.02850 1.57671 A27 1.68249 -0.00044 0.00000 -0.03246 -0.03150 1.65099 A28 2.20123 0.00059 0.00000 0.01893 0.01830 2.21954 A29 1.89214 -0.00076 0.00000 0.00088 -0.00068 1.89145 A30 2.08543 0.00040 0.00000 0.01454 0.01354 2.09897 A31 1.94614 -0.00041 0.00000 0.00912 0.00919 1.95533 A32 1.86392 -0.00004 0.00000 -0.02249 -0.02216 1.84177 A33 1.95922 0.00028 0.00000 0.01090 0.00978 1.96900 A34 1.84903 0.00020 0.00000 0.01219 0.01218 1.86120 A35 1.94095 0.00032 0.00000 0.00760 0.00764 1.94859 A36 1.89891 -0.00038 0.00000 -0.01959 -0.01925 1.87966 A37 1.96335 0.00102 0.00000 -0.00054 -0.00152 1.96183 A38 1.94319 -0.00005 0.00000 -0.00019 0.00024 1.94343 A39 1.84070 -0.00017 0.00000 0.01131 0.01148 1.85218 A40 1.95747 -0.00098 0.00000 -0.00400 -0.00389 1.95357 A41 1.89535 -0.00033 0.00000 -0.00907 -0.00860 1.88674 A42 1.85604 0.00053 0.00000 0.00338 0.00319 1.85922 A43 1.86005 0.00157 0.00000 0.01102 0.00793 1.86798 A44 2.28591 0.00048 0.00000 -0.00612 -0.00459 2.28133 A45 2.13706 -0.00206 0.00000 -0.00477 -0.00325 2.13381 A46 1.85638 0.00148 0.00000 0.00598 0.00351 1.85990 A47 2.26292 0.00650 0.00000 0.06438 0.06482 2.32774 A48 2.16346 -0.00797 0.00000 -0.06878 -0.06819 2.09527 A49 1.93037 -0.00179 0.00000 -0.02034 -0.02401 1.90636 D1 -1.19040 0.00036 0.00000 0.01341 0.01340 -1.17700 D2 -2.96860 -0.00016 0.00000 0.01514 0.01497 -2.95363 D3 0.62555 -0.00071 0.00000 0.00953 0.00934 0.63489 D4 1.68631 0.00087 0.00000 0.04601 0.04609 1.73241 D5 -0.09189 0.00035 0.00000 0.04774 0.04767 -0.04422 D6 -2.78093 -0.00020 0.00000 0.04213 0.04203 -2.73890 D7 0.02780 0.00005 0.00000 -0.02120 -0.02103 0.00677 D8 2.90422 0.00051 0.00000 0.01721 0.01719 2.92141 D9 -2.85161 -0.00044 0.00000 -0.05316 -0.05312 -2.90473 D10 0.02480 0.00002 0.00000 -0.01475 -0.01490 0.00991 D11 -1.28798 -0.00003 0.00000 -0.05374 -0.05379 -1.34177 D12 0.95198 0.00042 0.00000 -0.03376 -0.03360 0.91838 D13 2.89784 0.00005 0.00000 -0.03811 -0.03875 2.85909 D14 0.83272 -0.00024 0.00000 -0.05967 -0.05967 0.77306 D15 3.07268 0.00021 0.00000 -0.03969 -0.03947 3.03321 D16 -1.26465 -0.00016 0.00000 -0.04404 -0.04463 -1.30927 D17 2.90112 -0.00034 0.00000 -0.06353 -0.06310 2.83802 D18 -1.14210 0.00011 0.00000 -0.04355 -0.04291 -1.18501 D19 0.80375 -0.00026 0.00000 -0.04790 -0.04806 0.75569 D20 -0.68640 0.00007 0.00000 0.04662 0.04645 -0.63994 D21 -2.90059 0.00061 0.00000 0.05258 0.05270 -2.84789 D22 1.37669 0.00011 0.00000 0.04236 0.04233 1.41902 D23 1.07069 0.00029 0.00000 0.07010 0.06964 1.14033 D24 -1.14351 0.00083 0.00000 0.07607 0.07589 -1.06762 D25 3.13378 0.00033 0.00000 0.06585 0.06552 -3.08389 D26 2.88900 -0.00030 0.00000 0.04478 0.04449 2.93349 D27 0.67481 0.00024 0.00000 0.05074 0.05074 0.72554 D28 -1.33109 -0.00026 0.00000 0.04052 0.04036 -1.29073 D29 1.17046 -0.00014 0.00000 0.00018 0.00017 1.17063 D30 -1.70578 -0.00039 0.00000 -0.03472 -0.03499 -1.74077 D31 2.93414 0.00040 0.00000 0.00293 0.00315 2.93728 D32 0.05789 0.00015 0.00000 -0.03198 -0.03201 0.02588 D33 -0.58849 0.00040 0.00000 -0.01838 -0.01801 -0.60650 D34 2.81845 0.00015 0.00000 -0.05328 -0.05316 2.76528 D35 -1.06897 -0.00013 0.00000 -0.02864 -0.02866 -1.09764 D36 1.17685 0.00047 0.00000 -0.02264 -0.02259 1.15425 D37 -3.01257 0.00079 0.00000 -0.01567 -0.01494 -3.02752 D38 3.10369 -0.00053 0.00000 -0.03403 -0.03421 3.06948 D39 -0.93368 0.00007 0.00000 -0.02803 -0.02813 -0.96181 D40 1.16009 0.00039 0.00000 -0.02106 -0.02048 1.13960 D41 1.05103 -0.00054 0.00000 -0.04342 -0.04386 1.00717 D42 -2.98634 0.00006 0.00000 -0.03742 -0.03779 -3.02412 D43 -0.89257 0.00039 0.00000 -0.03045 -0.03014 -0.92271 D44 2.64677 0.00012 0.00000 0.09926 0.09903 2.74580 D45 -1.62414 0.00013 0.00000 0.10556 0.10539 -1.51875 D46 0.45557 -0.00020 0.00000 0.07352 0.07350 0.52906 D47 0.92837 0.00035 0.00000 0.09940 0.09963 1.02799 D48 2.94065 0.00036 0.00000 0.10570 0.10598 3.04663 D49 -1.26283 0.00003 0.00000 0.07366 0.07409 -1.18874 D50 -0.86104 0.00019 0.00000 0.07970 0.07971 -0.78133 D51 1.15124 0.00019 0.00000 0.08599 0.08607 1.23731 D52 -3.05224 -0.00014 0.00000 0.05396 0.05418 -2.99806 D53 0.06692 0.00064 0.00000 0.03387 0.03382 0.10074 D54 -1.76575 0.00047 0.00000 0.07122 0.07131 -1.69444 D55 1.85982 -0.00007 0.00000 -0.00601 -0.00545 1.85437 D56 1.86244 0.00043 0.00000 0.06055 0.06071 1.92315 D57 0.02977 0.00026 0.00000 0.09790 0.09820 0.12797 D58 -2.62784 -0.00028 0.00000 0.02067 0.02144 -2.60641 D59 -1.75073 0.00032 0.00000 0.02562 0.02520 -1.72553 D60 2.69979 0.00015 0.00000 0.06297 0.06270 2.76248 D61 0.04217 -0.00039 0.00000 -0.01426 -0.01407 0.02811 D62 -1.94273 0.00042 0.00000 0.08633 0.08781 -1.85492 D63 1.17916 0.00016 0.00000 0.09419 0.09480 1.27397 D64 2.71551 0.00057 0.00000 0.07421 0.07526 2.79077 D65 -0.44578 0.00030 0.00000 0.08207 0.08225 -0.36353 D66 0.00974 0.00046 0.00000 0.09706 0.09807 0.10782 D67 3.13164 0.00019 0.00000 0.10492 0.10507 -3.04648 D68 1.83465 -0.00005 0.00000 -0.09642 -0.09681 1.73784 D69 -1.27602 -0.00044 0.00000 -0.15256 -0.15403 -1.43005 D70 -0.07924 0.00011 0.00000 -0.07358 -0.07397 -0.15321 D71 3.09327 -0.00028 0.00000 -0.12973 -0.13119 2.96208 D72 -2.77436 -0.00048 0.00000 -0.14659 -0.14639 -2.92076 D73 0.39815 -0.00087 0.00000 -0.20273 -0.20362 0.19453 D74 0.15260 -0.00029 0.00000 -0.08202 -0.08219 0.07041 D75 2.35914 -0.00033 0.00000 -0.08597 -0.08626 2.27289 D76 -1.87801 -0.00047 0.00000 -0.08989 -0.08999 -1.96800 D77 -2.04143 -0.00022 0.00000 -0.10850 -0.10847 -2.14989 D78 0.16511 -0.00025 0.00000 -0.11246 -0.11253 0.05258 D79 2.21114 -0.00039 0.00000 -0.11637 -0.11626 2.09488 D80 2.21167 -0.00042 0.00000 -0.11589 -0.11594 2.09573 D81 -1.86497 -0.00045 0.00000 -0.11985 -0.12000 -1.98497 D82 0.18106 -0.00059 0.00000 -0.12376 -0.12374 0.05732 D83 -0.06175 -0.00032 0.00000 -0.14589 -0.14557 -0.20732 D84 3.09746 -0.00011 0.00000 -0.15288 -0.15180 2.94566 D85 0.08655 0.00012 0.00000 0.13733 0.13698 0.22353 D86 -3.08374 0.00079 0.00000 0.19230 0.18776 -2.89597 Item Value Threshold Converged? Maximum Force 0.014337 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.242553 0.001800 NO RMS Displacement 0.049199 0.001200 NO Predicted change in Energy=-2.646892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832208 0.759787 -0.185140 2 6 0 -1.525459 0.468554 0.115147 3 6 0 -2.348574 3.068843 0.208072 4 6 0 -3.260016 2.091835 -0.134757 5 1 0 -3.455924 0.024127 -0.655275 6 1 0 -4.209647 2.354318 -0.559297 7 6 0 -0.649567 1.479754 -1.662196 8 1 0 -0.946767 0.657228 -2.267418 9 6 0 -1.126258 2.767395 -1.718651 10 1 0 -1.941230 3.125503 -2.299204 11 1 0 -2.589538 4.106446 0.075418 12 1 0 -1.137083 -0.512362 -0.083975 13 6 0 -1.262703 2.759996 1.222784 14 1 0 -0.413384 3.420635 1.121473 15 1 0 -1.703792 2.967367 2.192493 16 6 0 -0.830763 1.261461 1.209120 17 1 0 0.240321 1.151611 1.153672 18 1 0 -1.138575 0.813547 2.147358 19 6 0 0.755575 1.550515 -1.177192 20 6 0 -0.041829 3.682851 -1.315110 21 8 0 1.001816 2.878416 -0.831795 22 8 0 1.583528 0.695223 -1.056606 23 8 0 0.086846 4.875424 -1.353208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372072 0.000000 3 C 2.391705 2.729039 0.000000 4 C 1.399968 2.388761 1.379420 0.000000 5 H 1.072960 2.125502 3.352891 2.141199 0.000000 6 H 2.140061 3.349006 2.136116 1.072814 2.450938 7 C 2.732026 2.224558 2.984918 3.085799 3.317887 8 H 2.810922 2.459084 3.729477 3.457955 3.048883 9 C 3.048345 2.967633 2.301562 2.741901 3.752816 10 H 3.295409 3.614047 2.540782 2.737242 3.823000 11 H 3.365547 3.790528 1.073444 2.133628 4.236728 12 H 2.121802 1.073630 3.791837 3.360247 2.447698 13 C 2.906274 2.558633 1.517941 2.505716 3.977725 14 H 3.825972 3.311221 2.168645 3.383362 4.893889 15 H 3.435093 3.254417 2.089011 2.933339 4.454481 16 C 2.490265 1.519237 2.563684 2.897723 3.449410 17 H 3.374371 2.159417 3.357427 3.846613 4.266818 18 H 2.883025 2.097280 3.211119 3.367875 3.721296 19 C 3.805470 2.836176 3.722904 4.183858 4.509875 20 C 4.196111 3.818180 2.831636 3.779059 5.047542 21 O 4.427922 3.618184 3.513219 4.389508 5.296184 22 O 4.501371 3.330193 4.763918 5.124475 5.099756 23 O 5.179162 4.916919 3.410660 4.520450 6.047595 6 7 8 9 10 6 H 0.000000 7 C 3.828239 0.000000 8 H 4.055142 1.063564 0.000000 9 C 3.319943 1.374205 2.187730 0.000000 10 H 2.961033 2.186930 2.661268 1.062762 0.000000 11 H 2.469325 3.698960 4.481593 2.674496 2.649789 12 H 4.228998 2.587852 2.484267 3.664571 4.334507 13 C 3.467688 3.215286 4.086925 2.944607 3.605329 14 H 4.286447 3.401708 4.405167 3.000203 3.757985 15 H 3.771933 4.264154 5.079432 3.958608 4.500747 16 C 3.967177 2.885298 3.530562 3.305601 4.125061 17 H 4.917619 2.971312 3.654784 3.567708 4.536273 18 H 4.373950 3.898162 4.421704 4.331708 5.075560 19 C 5.067674 1.488173 2.210095 2.305487 3.318472 20 C 4.439252 2.311591 3.298514 1.475430 2.210612 21 O 5.244834 2.317949 3.285067 2.308146 3.297857 22 O 6.046552 2.443142 2.805334 3.474930 4.458052 23 O 5.044414 3.488316 4.438165 2.459463 2.840814 11 12 13 14 15 11 H 0.000000 12 H 4.844421 0.000000 13 C 2.211305 3.525865 0.000000 14 H 2.510023 4.176759 1.080765 0.000000 15 H 2.562041 4.196662 1.085310 1.737150 0.000000 16 C 3.531645 2.216388 1.559604 2.200891 2.153907 17 H 4.231051 2.489542 2.202444 2.361533 2.855818 18 H 4.152278 2.595551 2.158450 2.894002 2.227206 19 C 4.392220 3.005451 3.360978 3.185542 4.405761 20 C 2.933227 4.507226 2.963630 2.478658 3.946811 21 O 3.902425 4.078173 3.059962 2.472256 4.058885 22 O 5.507486 3.131453 4.190458 4.019896 5.150316 23 O 3.129749 5.668967 3.596116 2.913878 4.406706 16 17 18 19 20 16 C 0.000000 17 H 1.078129 0.000000 18 H 1.084280 1.732931 0.000000 19 C 2.880019 2.420236 3.896608 0.000000 20 C 3.585706 3.547065 4.628654 2.280730 0.000000 21 O 3.184058 2.739309 4.209550 1.394007 1.403533 22 O 3.359010 2.626371 4.205857 1.196483 3.410943 23 O 4.524186 4.491635 5.500405 3.396056 1.200099 21 22 23 21 O 0.000000 22 O 2.270520 0.000000 23 O 2.257672 4.449956 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 -2.350269 -0.456310 -0.730363 2 6 0 -1.483942 -1.275090 -0.050909 3 6 0 -1.258192 1.426704 0.260535 4 6 0 -2.240903 0.930189 -0.570460 5 1 0 -2.951960 -0.848311 -1.527575 6 1 0 -2.768296 1.579063 -1.242583 7 6 0 0.340076 -0.654108 -1.162663 8 1 0 0.034776 -1.255716 -1.984873 9 6 0 0.435484 0.716306 -1.126543 10 1 0 0.119114 1.401921 -1.874410 11 1 0 -1.026089 2.474755 0.260753 12 1 0 -1.437434 -2.320568 -0.290686 13 6 0 -0.872651 0.657199 1.510880 14 1 0 0.121939 0.908470 1.851036 15 1 0 -1.558835 0.992981 2.281788 16 6 0 -1.054436 -0.883687 1.352804 17 1 0 -0.175000 -1.426509 1.659887 18 1 0 -1.856364 -1.197661 2.011587 19 6 0 1.346681 -1.191628 -0.207426 20 6 0 1.515965 1.082752 -0.191038 21 8 0 1.899708 -0.099910 0.460081 22 8 0 1.677991 -2.317439 0.025721 23 8 0 2.076210 2.114550 0.057470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074242 0.8904650 0.6837349 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 823.0797677998 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004081 -0.001219 0.000577 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) = -605.601461489 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 -0.001015625 0.002675325 0.000459302 2 6 -0.000089234 0.000255056 0.000153031 3 6 -0.004958725 -0.007100675 -0.004646144 4 6 0.006578488 0.002384323 0.003493437 5 1 0.000236812 0.000213723 -0.000993139 6 1 0.000738198 0.001169425 -0.000837776 7 6 0.003894948 0.000675675 0.001263340 8 1 -0.001109148 0.000995282 -0.000825973 9 6 -0.003471266 0.003023422 0.004726421 10 1 0.001626842 -0.000254393 -0.002130373 11 1 -0.001081248 0.000119423 0.000250925 12 1 -0.000124142 -0.000610781 0.001505544 13 6 0.000436801 0.000933661 0.001280955 14 1 -0.001462371 -0.001450541 -0.000377647 15 1 0.000700317 0.001307596 -0.000287313 16 6 -0.000532622 0.000373009 -0.000824824 17 1 0.000514004 0.000294514 0.000085365 18 1 0.000279123 -0.000828842 -0.000163177 19 6 0.007457214 -0.007576770 0.001703838 20 6 0.012376425 0.018176451 0.001259508 21 8 -0.003095766 -0.005095436 -0.006244187 22 8 -0.007366417 0.005988630 0.000041598 23 8 -0.010532607 -0.015668077 0.001107288 ------------------------------------------------------------------- Cartesian Forces: Max 0.018176451 RMS 0.004471770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016734272 RMS 0.002085585 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 21 22 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 --- -0.11651 -0.00020 0.00247 0.00901 0.01010 Eigenvalues --- 0.01461 0.01597 0.01830 0.02184 0.02346 Eigenvalues --- 0.02685 0.02787 0.03018 0.03192 0.03527 Eigenvalues --- 0.03747 0.04415 0.04517 0.04579 0.04731 Eigenvalues --- 0.05261 0.05301 0.05634 0.06118 0.06836 Eigenvalues --- 0.07388 0.08426 0.09344 0.09807 0.10161 Eigenvalues --- 0.10528 0.11380 0.11626 0.13109 0.14009 Eigenvalues --- 0.15134 0.17109 0.19887 0.21042 0.22949 Eigenvalues --- 0.24510 0.27245 0.28408 0.29040 0.29461 Eigenvalues --- 0.29712 0.29825 0.29980 0.30105 0.30146 Eigenvalues --- 0.30241 0.30514 0.30979 0.31383 0.32154 Eigenvalues --- 0.33120 0.35257 0.36648 0.37551 0.42749 Eigenvalues --- 0.60555 0.72117 0.91594 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.62743 0.45004 0.20343 -0.18291 0.15661 D73 R1 D58 D59 D72 1 -0.13801 -0.13566 -0.12278 0.11375 -0.11237 RFO step: Lambda0=1.554607814D-06 Lambda=-3.42673319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12724872 RMS(Int)= 0.00586219 Iteration 2 RMS(Cart)= 0.00769462 RMS(Int)= 0.00173227 Iteration 3 RMS(Cart)= 0.00002050 RMS(Int)= 0.00173218 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00173218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59284 -0.00026 0.00000 -0.00592 -0.00558 2.58726 R2 2.64556 -0.00225 0.00000 0.01142 0.01235 2.65790 R3 2.02760 0.00015 0.00000 -0.00038 -0.00038 2.02722 R4 4.20381 0.00053 0.00000 0.01820 0.01762 4.22142 R5 2.02887 0.00023 0.00000 0.00038 0.00038 2.02925 R6 2.87094 -0.00069 0.00000 0.00553 0.00519 2.87613 R7 2.60673 -0.00846 0.00000 -0.02244 -0.02187 2.58485 R8 4.34932 -0.00168 0.00000 0.12254 0.12221 4.47153 R9 2.02851 0.00033 0.00000 -0.00155 -0.00155 2.02697 R10 2.86849 0.00022 0.00000 -0.00402 -0.00324 2.86526 R11 2.02732 -0.00004 0.00000 -0.00131 -0.00131 2.02602 R12 2.00985 0.00001 0.00000 -0.00198 -0.00198 2.00787 R13 2.59687 0.00022 0.00000 -0.01802 -0.02014 2.57673 R14 2.81224 -0.00196 0.00000 0.00098 0.00124 2.81348 R15 2.00833 -0.00017 0.00000 -0.00075 -0.00075 2.00758 R16 2.78816 -0.00142 0.00000 0.00157 0.00092 2.78908 R17 2.04235 -0.00200 0.00000 -0.00191 -0.00191 2.04044 R18 2.05094 -0.00029 0.00000 0.00034 0.00034 2.05128 R19 2.94722 0.00010 0.00000 -0.00160 -0.00104 2.94619 R20 2.03737 0.00048 0.00000 0.00041 0.00041 2.03778 R21 2.04899 0.00012 0.00000 -0.00123 -0.00123 2.04776 R22 2.63429 -0.00123 0.00000 -0.00863 -0.00785 2.62644 R23 2.26103 -0.00937 0.00000 0.00853 0.00853 2.26956 R24 2.65229 0.00059 0.00000 -0.01443 -0.01416 2.63813 R25 2.26786 -0.01673 0.00000 -0.00999 -0.00999 2.25787 A1 2.07730 -0.00040 0.00000 0.00435 0.00297 2.08027 A2 2.09901 0.00014 0.00000 -0.00274 -0.00260 2.09641 A3 2.08346 0.00019 0.00000 -0.01216 -0.01238 2.07109 A4 1.67463 -0.00075 0.00000 -0.04929 -0.05014 1.62449 A5 2.09192 0.00055 0.00000 0.01200 0.01216 2.10408 A6 2.07409 -0.00035 0.00000 0.01528 0.01495 2.08903 A7 1.69582 0.00016 0.00000 0.01079 0.01357 1.70938 A8 1.72950 0.00062 0.00000 0.01895 0.01685 1.74634 A9 2.03195 -0.00020 0.00000 -0.01817 -0.01791 2.01404 A10 1.62090 0.00017 0.00000 -0.00478 -0.00652 1.61439 A11 2.10086 -0.00055 0.00000 -0.00455 -0.00454 2.09632 A12 2.08828 0.00061 0.00000 0.00741 0.00724 2.09552 A13 1.71365 -0.00040 0.00000 0.00649 0.00902 1.72267 A14 1.72445 0.00040 0.00000 -0.03341 -0.03471 1.68973 A15 2.02624 -0.00012 0.00000 0.00926 0.00915 2.03539 A16 2.07253 0.00171 0.00000 0.00976 0.00894 2.08147 A17 2.08180 0.00032 0.00000 -0.00379 -0.00397 2.07783 A18 2.10590 -0.00208 0.00000 -0.01324 -0.01311 2.09280 A19 1.56388 0.00083 0.00000 0.01914 0.02206 1.58593 A20 1.89882 -0.00097 0.00000 0.00725 -0.00048 1.89834 A21 1.70419 -0.00014 0.00000 -0.04128 -0.03683 1.66736 A22 2.21973 -0.00106 0.00000 -0.01593 -0.01473 2.20500 A23 2.07839 -0.00019 0.00000 0.01544 0.01549 2.09388 A24 1.87168 0.00134 0.00000 0.00603 0.00517 1.87685 A25 1.84685 0.00017 0.00000 0.00915 0.00163 1.84848 A26 1.57671 -0.00005 0.00000 -0.02483 -0.02148 1.55523 A27 1.65099 0.00012 0.00000 0.04771 0.05120 1.70220 A28 2.21954 -0.00031 0.00000 -0.00215 -0.00121 2.21833 A29 1.89145 0.00042 0.00000 0.00285 0.00158 1.89304 A30 2.09897 -0.00021 0.00000 -0.01147 -0.01129 2.08769 A31 1.95533 0.00010 0.00000 -0.01630 -0.01588 1.93946 A32 1.84177 -0.00005 0.00000 0.01157 0.01188 1.85365 A33 1.96900 -0.00050 0.00000 0.00121 -0.00009 1.96891 A34 1.86120 -0.00029 0.00000 -0.00821 -0.00837 1.85284 A35 1.94859 0.00020 0.00000 0.00082 0.00034 1.94893 A36 1.87966 0.00056 0.00000 0.01232 0.01343 1.89309 A37 1.96183 -0.00079 0.00000 0.01369 0.01131 1.97314 A38 1.94343 0.00030 0.00000 0.00212 0.00307 1.94650 A39 1.85218 -0.00001 0.00000 0.00064 0.00117 1.85335 A40 1.95357 0.00047 0.00000 -0.01483 -0.01498 1.93859 A41 1.88674 0.00025 0.00000 0.00277 0.00429 1.89103 A42 1.85922 -0.00022 0.00000 -0.00449 -0.00488 1.85434 A43 1.86798 -0.00208 0.00000 -0.00742 -0.00874 1.85924 A44 2.28133 0.00024 0.00000 -0.00234 -0.00168 2.27965 A45 2.13381 0.00184 0.00000 0.00983 0.01047 2.14427 A46 1.85990 -0.00221 0.00000 0.00351 0.00080 1.86070 A47 2.32774 -0.00776 0.00000 -0.03462 -0.03358 2.29415 A48 2.09527 0.00998 0.00000 0.03200 0.03295 2.12822 A49 1.90636 0.00287 0.00000 0.01364 0.01287 1.91923 D1 -1.17700 -0.00035 0.00000 -0.03851 -0.03499 -1.21199 D2 -2.95363 -0.00021 0.00000 -0.02392 -0.02275 -2.97637 D3 0.63489 -0.00015 0.00000 -0.04189 -0.04197 0.59292 D4 1.73241 -0.00067 0.00000 -0.09160 -0.08926 1.64314 D5 -0.04422 -0.00052 0.00000 -0.07702 -0.07701 -0.12124 D6 -2.73890 -0.00046 0.00000 -0.09498 -0.09623 -2.83513 D7 0.00677 0.00006 0.00000 -0.03544 -0.03507 -0.02830 D8 2.92141 -0.00049 0.00000 -0.07261 -0.07353 2.84788 D9 -2.90473 0.00037 0.00000 0.01593 0.01713 -2.88760 D10 0.00991 -0.00017 0.00000 -0.02124 -0.02134 -0.01143 D11 -1.34177 0.00014 0.00000 0.18863 0.18803 -1.15374 D12 0.91838 -0.00092 0.00000 0.18156 0.18155 1.09993 D13 2.85909 0.00022 0.00000 0.17293 0.17201 3.03110 D14 0.77306 0.00058 0.00000 0.19275 0.19263 0.96569 D15 3.03321 -0.00048 0.00000 0.18568 0.18615 -3.06383 D16 -1.30927 0.00066 0.00000 0.17705 0.17662 -1.13266 D17 2.83802 0.00055 0.00000 0.18092 0.18156 3.01958 D18 -1.18501 -0.00050 0.00000 0.17384 0.17507 -1.00994 D19 0.75569 0.00063 0.00000 0.16521 0.16554 0.92123 D20 -0.63994 0.00092 0.00000 0.10689 0.10642 -0.53352 D21 -2.84789 0.00067 0.00000 0.11423 0.11509 -2.73279 D22 1.41902 0.00078 0.00000 0.11812 0.11866 1.53768 D23 1.14033 0.00032 0.00000 0.06455 0.06158 1.20190 D24 -1.06762 0.00007 0.00000 0.07189 0.07025 -0.99737 D25 -3.08389 0.00018 0.00000 0.07578 0.07382 -3.01007 D26 2.93349 0.00078 0.00000 0.08228 0.08108 3.01457 D27 0.72554 0.00054 0.00000 0.08962 0.08975 0.81530 D28 -1.29073 0.00065 0.00000 0.09351 0.09332 -1.19741 D29 1.17063 0.00054 0.00000 -0.00024 -0.00329 1.16734 D30 -1.74077 0.00077 0.00000 0.03613 0.03425 -1.70652 D31 2.93728 0.00009 0.00000 0.00370 0.00257 2.93985 D32 0.02588 0.00031 0.00000 0.04007 0.04011 0.06599 D33 -0.60650 -0.00012 0.00000 0.04018 0.03984 -0.56666 D34 2.76528 0.00010 0.00000 0.07656 0.07738 2.84266 D35 -1.09764 -0.00005 0.00000 0.16523 0.16479 -0.93285 D36 1.15425 -0.00036 0.00000 0.15593 0.15611 1.31037 D37 -3.02752 -0.00056 0.00000 0.14458 0.14503 -2.88248 D38 3.06948 0.00054 0.00000 0.16987 0.16944 -3.04426 D39 -0.96181 0.00023 0.00000 0.16057 0.16077 -0.80105 D40 1.13960 0.00003 0.00000 0.14923 0.14968 1.28929 D41 1.00717 0.00068 0.00000 0.16680 0.16623 1.17340 D42 -3.02412 0.00037 0.00000 0.15751 0.15755 -2.86657 D43 -0.92271 0.00016 0.00000 0.14616 0.14647 -0.77624 D44 2.74580 -0.00003 0.00000 0.01756 0.01646 2.76226 D45 -1.51875 -0.00036 0.00000 0.00633 0.00536 -1.51339 D46 0.52906 0.00002 0.00000 0.02900 0.02907 0.55814 D47 1.02799 -0.00061 0.00000 0.04138 0.04330 1.07129 D48 3.04663 -0.00094 0.00000 0.03016 0.03220 3.07883 D49 -1.18874 -0.00056 0.00000 0.05282 0.05591 -1.13283 D50 -0.78133 -0.00033 0.00000 0.04945 0.04941 -0.73191 D51 1.23731 -0.00066 0.00000 0.03823 0.03831 1.27563 D52 -2.99806 -0.00028 0.00000 0.06089 0.06203 -2.93603 D53 0.10074 -0.00038 0.00000 -0.19353 -0.19270 -0.09196 D54 -1.69444 -0.00032 0.00000 -0.16702 -0.16487 -1.85931 D55 1.85437 -0.00004 0.00000 -0.13599 -0.13440 1.71997 D56 1.92315 -0.00067 0.00000 -0.16972 -0.17115 1.75200 D57 0.12797 -0.00061 0.00000 -0.14322 -0.14331 -0.01534 D58 -2.60641 -0.00032 0.00000 -0.11219 -0.11285 -2.71926 D59 -1.72553 -0.00040 0.00000 -0.15234 -0.15307 -1.87859 D60 2.76248 -0.00034 0.00000 -0.12583 -0.12523 2.63725 D61 0.02811 -0.00006 0.00000 -0.09480 -0.09477 -0.06666 D62 -1.85492 -0.00009 0.00000 0.04608 0.05191 -1.80301 D63 1.27397 0.00008 0.00000 0.05262 0.05749 1.33146 D64 2.79077 -0.00094 0.00000 0.04467 0.04513 2.83590 D65 -0.36353 -0.00076 0.00000 0.05121 0.05071 -0.31282 D66 0.10782 -0.00083 0.00000 0.03943 0.03853 0.14635 D67 -3.04648 -0.00066 0.00000 0.04597 0.04411 -3.00237 D68 1.73784 0.00141 0.00000 0.14513 0.13954 1.87739 D69 -1.43005 0.00190 0.00000 0.18735 0.18230 -1.24775 D70 -0.15321 0.00110 0.00000 0.11680 0.11752 -0.03570 D71 2.96208 0.00160 0.00000 0.15902 0.16028 3.12235 D72 -2.92076 0.00140 0.00000 0.14305 0.14284 -2.77791 D73 0.19453 0.00190 0.00000 0.18528 0.18560 0.38014 D74 0.07041 0.00000 0.00000 -0.09230 -0.09238 -0.02197 D75 2.27289 0.00015 0.00000 -0.09043 -0.09136 2.18153 D76 -1.96800 0.00031 0.00000 -0.10269 -0.10317 -2.07118 D77 -2.14989 0.00010 0.00000 -0.07183 -0.07111 -2.22101 D78 0.05258 0.00026 0.00000 -0.06996 -0.07009 -0.01751 D79 2.09488 0.00041 0.00000 -0.08222 -0.08191 2.01297 D80 2.09573 0.00001 0.00000 -0.06980 -0.06930 2.02643 D81 -1.98497 0.00016 0.00000 -0.06793 -0.06828 -2.05326 D82 0.05732 0.00032 0.00000 -0.08018 -0.08010 -0.02278 D83 -0.20732 0.00120 0.00000 0.03403 0.03599 -0.17133 D84 2.94566 0.00105 0.00000 0.02826 0.03104 2.97670 D85 0.22353 -0.00124 0.00000 -0.08994 -0.09159 0.13194 D86 -2.89597 -0.00137 0.00000 -0.12427 -0.12822 -3.02419 Item Value Threshold Converged? Maximum Force 0.016734 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.547138 0.001800 NO RMS Displacement 0.127673 0.001200 NO Predicted change in Energy=-2.436139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780142 0.729339 -0.169246 2 6 0 -1.470537 0.505349 0.161275 3 6 0 -2.448185 3.067510 0.221472 4 6 0 -3.275863 2.045507 -0.154640 5 1 0 -3.342947 -0.026851 -0.681344 6 1 0 -4.194903 2.261336 -0.662803 7 6 0 -0.708979 1.481097 -1.698339 8 1 0 -1.137754 0.714114 -2.295694 9 6 0 -1.074318 2.794727 -1.685654 10 1 0 -1.828785 3.255775 -2.274583 11 1 0 -2.744832 4.086110 0.063416 12 1 0 -1.027899 -0.461756 0.013301 13 6 0 -1.367465 2.827622 1.257544 14 1 0 -0.583235 3.565736 1.179849 15 1 0 -1.834870 2.984091 2.224673 16 6 0 -0.798745 1.376685 1.212892 17 1 0 0.273102 1.383829 1.094904 18 1 0 -0.995476 0.903650 2.167768 19 6 0 0.728873 1.411681 -1.318363 20 6 0 0.072854 3.594384 -1.213555 21 8 0 1.092371 2.689888 -0.911242 22 8 0 1.494765 0.486589 -1.322247 23 8 0 0.207738 4.772061 -1.063675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369117 0.000000 3 C 2.393721 2.743007 0.000000 4 C 1.406502 2.393969 1.367845 0.000000 5 H 1.072761 2.121123 3.345257 2.139295 0.000000 6 H 2.142932 3.344363 2.117282 1.072123 2.441715 7 C 2.681974 2.233880 3.037635 3.048026 3.200933 8 H 2.686904 2.488176 3.686710 3.305787 2.831613 9 C 3.078174 2.968061 2.366232 2.784265 3.757209 10 H 3.423507 3.691421 2.578641 2.837771 3.950535 11 H 3.365009 3.802006 1.072626 2.119812 4.222423 12 H 2.126591 1.073833 3.810022 3.371633 2.455834 13 C 2.904166 2.570093 1.516228 2.499590 3.976158 14 H 3.832963 3.345260 2.155169 3.367818 4.897625 15 H 3.421739 3.245691 2.096647 2.935734 4.448034 16 C 2.501059 1.521982 2.561729 2.907503 3.468574 17 H 3.368788 2.164178 3.317087 3.820252 4.268592 18 H 2.945684 2.100081 3.252802 3.449287 3.807084 19 C 3.754897 2.801459 3.899560 4.218281 4.365190 20 C 4.175962 3.716767 2.948312 3.838519 5.006425 21 O 4.403484 3.534262 3.736466 4.479860 5.206301 22 O 4.434317 3.315751 4.958939 5.152904 4.906917 23 O 5.105979 4.745728 3.407495 4.516183 5.981897 6 7 8 9 10 6 H 0.000000 7 C 3.719245 0.000000 8 H 3.795575 1.062517 0.000000 9 C 3.326978 1.363546 2.169130 0.000000 10 H 3.030720 2.176122 2.634011 1.062366 0.000000 11 H 2.441291 3.746274 4.417970 2.741811 2.644775 12 H 4.231106 2.608850 2.593491 3.673321 4.438003 13 C 3.464509 3.314209 4.140674 2.957943 3.587764 14 H 4.259222 3.556051 4.529750 3.007777 3.685182 15 H 3.798638 4.349327 5.106122 3.988102 4.507455 16 C 3.979287 2.914486 3.586656 3.238573 4.093219 17 H 4.880842 2.962457 3.732986 3.396716 4.390393 18 H 4.482385 3.919478 4.469749 4.293163 5.095231 19 C 5.039370 1.488831 2.219475 2.302003 3.294944 20 C 4.504898 2.304835 3.306441 1.475918 2.203785 21 O 5.310429 2.307717 3.285399 2.303312 3.272931 22 O 5.996409 2.446830 2.815940 3.472716 4.429596 23 O 5.084062 3.474710 4.449174 2.437288 2.812978 11 12 13 14 15 11 H 0.000000 12 H 4.861425 0.000000 13 C 2.215147 3.533193 0.000000 14 H 2.487914 4.216544 1.079752 0.000000 15 H 2.591044 4.173156 1.085490 1.731057 0.000000 16 C 3.528389 2.207123 1.559055 2.199882 2.163564 17 H 4.180217 2.503727 2.191449 2.345473 2.877631 18 H 4.197213 2.550904 2.160683 2.869256 2.244116 19 C 4.596576 2.892982 3.610377 3.550020 4.647403 20 C 3.132380 4.378254 2.961212 2.481866 3.979106 21 O 4.198038 3.909372 3.282286 2.819118 4.299914 22 O 5.731561 3.007803 4.508671 4.478807 5.468512 23 O 3.233965 5.484479 3.413233 2.667257 4.264072 16 17 18 19 20 16 C 0.000000 17 H 1.078345 0.000000 18 H 1.083630 1.729421 0.000000 19 C 2.956704 2.456087 3.922319 0.000000 20 C 3.400812 3.202443 4.451374 2.281565 0.000000 21 O 3.132535 2.530142 4.126749 1.389853 1.396037 22 O 3.532618 2.853089 4.307602 1.201000 3.419362 23 O 4.210029 4.017941 5.182138 3.410073 1.194814 21 22 23 21 O 0.000000 22 O 2.277142 0.000000 23 O 2.267433 4.482027 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 -2.192827 -0.943543 -0.613307 2 6 0 -1.219068 -1.425661 0.219662 3 6 0 -1.573217 1.285564 0.000746 4 6 0 -2.362205 0.447155 -0.737879 5 1 0 -2.635243 -1.583979 -1.351498 6 1 0 -2.918128 0.831413 -1.570191 7 6 0 0.433974 -0.710224 -1.101633 8 1 0 0.143405 -1.393044 -1.862074 9 6 0 0.380194 0.650345 -1.173875 10 1 0 0.054794 1.235945 -1.998381 11 1 0 -1.556730 2.336493 -0.213271 12 1 0 -0.968049 -2.469742 0.219173 13 6 0 -1.099428 0.865292 1.378368 14 1 0 -0.219010 1.417036 1.672151 15 1 0 -1.883408 1.156639 2.070308 16 6 0 -0.881130 -0.673682 1.499020 17 1 0 0.117660 -0.898225 1.837883 18 1 0 -1.552201 -1.054804 2.259718 19 6 0 1.532873 -1.066488 -0.162423 20 6 0 1.365278 1.208003 -0.226795 21 8 0 1.951914 0.121548 0.424661 22 8 0 2.018530 -2.131989 0.104494 23 8 0 1.668338 2.335655 0.026455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975603 0.8871590 0.6797805 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 821.4475392022 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= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995545 0.059835 0.004272 -0.072749 Ang= 10.82 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) = -605.602877326 A.U. after 16 cycles NFock= 16 Conv=0.80D-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 0.004103195 0.000534701 -0.000214685 2 6 -0.007172154 -0.000765047 0.007403723 3 6 -0.005966383 -0.007079236 0.000431996 4 6 0.006525791 0.005576261 0.000611839 5 1 -0.000247931 -0.001261866 0.001096122 6 1 -0.001253614 -0.000088710 0.000648126 7 6 0.006607557 0.002299630 -0.006310725 8 1 0.001195498 -0.000382972 -0.000651350 9 6 0.000066429 0.002504212 -0.003490530 10 1 -0.002764883 -0.000313956 0.002314341 11 1 0.000107502 0.000754623 -0.000078728 12 1 -0.000500795 -0.000260389 -0.001555237 13 6 0.000037986 0.000940891 -0.000745076 14 1 0.000033765 0.000053125 -0.000506460 15 1 -0.000233637 0.000132861 -0.000343966 16 6 0.000440094 0.000355589 -0.001486678 17 1 0.000355957 0.000006454 -0.000299996 18 1 -0.000370475 -0.000820948 0.000112359 19 6 0.008647646 -0.016966171 0.000964682 20 6 -0.000310810 0.007849790 0.002731561 21 8 0.003670061 -0.001463473 -0.001237116 22 8 -0.012015099 0.015095002 0.001418219 23 8 -0.000955701 -0.006700371 -0.000812423 ------------------------------------------------------------------- Cartesian Forces: Max 0.016966171 RMS 0.004324722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019293958 RMS 0.001925672 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 11 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 --- -0.10537 0.00073 0.00252 0.00904 0.01055 Eigenvalues --- 0.01338 0.01608 0.01830 0.02140 0.02343 Eigenvalues --- 0.02716 0.02777 0.03002 0.03219 0.03539 Eigenvalues --- 0.03747 0.04398 0.04526 0.04589 0.04729 Eigenvalues --- 0.05252 0.05299 0.05636 0.06110 0.06837 Eigenvalues --- 0.07540 0.08509 0.09360 0.09807 0.10303 Eigenvalues --- 0.10582 0.11455 0.11651 0.13115 0.14024 Eigenvalues --- 0.15147 0.17125 0.19894 0.21064 0.22956 Eigenvalues --- 0.24394 0.27256 0.28391 0.29042 0.29521 Eigenvalues --- 0.29713 0.29845 0.29978 0.30107 0.30142 Eigenvalues --- 0.30250 0.30529 0.31002 0.31440 0.32121 Eigenvalues --- 0.32883 0.35272 0.36680 0.37636 0.42889 Eigenvalues --- 0.60531 0.71989 0.91725 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.61890 0.47552 0.20009 -0.16838 0.14827 D58 D73 R1 D65 D59 1 -0.13320 -0.13073 -0.12588 0.11345 0.11017 RFO step: Lambda0=8.715731546D-04 Lambda=-2.45676830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02941063 RMS(Int)= 0.00057627 Iteration 2 RMS(Cart)= 0.00070360 RMS(Int)= 0.00019636 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58726 -0.00410 0.00000 -0.00302 -0.00320 2.58405 R2 2.65790 0.00100 0.00000 -0.02257 -0.02262 2.63529 R3 2.02722 0.00050 0.00000 0.00145 0.00145 2.02868 R4 4.22142 0.00538 0.00000 0.04417 0.04412 4.26554 R5 2.02925 0.00024 0.00000 0.00148 0.00148 2.03073 R6 2.87613 -0.00155 0.00000 -0.00428 -0.00427 2.87186 R7 2.58485 -0.00660 0.00000 -0.00810 -0.00797 2.57688 R8 4.47153 0.00102 0.00000 -0.19910 -0.19907 4.27246 R9 2.02697 0.00070 0.00000 0.00336 0.00336 2.03033 R10 2.86526 -0.00131 0.00000 0.00338 0.00344 2.86869 R11 2.02602 0.00075 0.00000 0.00278 0.00278 2.02880 R12 2.00787 0.00016 0.00000 0.00205 0.00205 2.00991 R13 2.57673 0.00134 0.00000 0.01574 0.01576 2.59249 R14 2.81348 -0.00180 0.00000 -0.01331 -0.01348 2.80001 R15 2.00758 0.00054 0.00000 0.00209 0.00209 2.00967 R16 2.78908 0.00107 0.00000 0.01716 0.01737 2.80645 R17 2.04044 0.00010 0.00000 0.00006 0.00006 2.04049 R18 2.05128 -0.00019 0.00000 -0.00163 -0.00163 2.04964 R19 2.94619 -0.00031 0.00000 0.00082 0.00092 2.94711 R20 2.03778 0.00039 0.00000 -0.00059 -0.00059 2.03719 R21 2.04776 0.00052 0.00000 0.00237 0.00237 2.05013 R22 2.62644 0.00055 0.00000 0.01069 0.01053 2.63697 R23 2.26956 -0.01929 0.00000 -0.02097 -0.02097 2.24859 R24 2.63813 0.00317 0.00000 -0.00082 -0.00077 2.63736 R25 2.25787 -0.00681 0.00000 -0.01351 -0.01351 2.24436 A1 2.08027 0.00011 0.00000 -0.00375 -0.00397 2.07630 A2 2.09641 -0.00062 0.00000 -0.00668 -0.00680 2.08961 A3 2.07109 0.00065 0.00000 0.01830 0.01822 2.08931 A4 1.62449 0.00086 0.00000 0.01533 0.01540 1.63989 A5 2.10408 -0.00017 0.00000 -0.00866 -0.00874 2.09534 A6 2.08903 -0.00009 0.00000 0.00349 0.00341 2.09244 A7 1.70938 -0.00055 0.00000 0.00824 0.00832 1.71771 A8 1.74634 -0.00077 0.00000 -0.02312 -0.02318 1.72316 A9 2.01404 0.00042 0.00000 0.00458 0.00475 2.01879 A10 1.61439 0.00111 0.00000 0.03768 0.03808 1.65246 A11 2.09632 0.00038 0.00000 0.00176 0.00143 2.09776 A12 2.09552 0.00014 0.00000 -0.01224 -0.01343 2.08209 A13 1.72267 -0.00048 0.00000 -0.01724 -0.01723 1.70543 A14 1.68973 -0.00070 0.00000 0.02891 0.02896 1.71869 A15 2.03539 -0.00050 0.00000 -0.00724 -0.00723 2.02816 A16 2.08147 0.00067 0.00000 -0.00279 -0.00272 2.07875 A17 2.07783 -0.00041 0.00000 0.00828 0.00802 2.08584 A18 2.09280 -0.00005 0.00000 0.00256 0.00224 2.09504 A19 1.58593 0.00110 0.00000 0.02211 0.02215 1.60809 A20 1.89834 -0.00196 0.00000 -0.03891 -0.03904 1.85930 A21 1.66736 -0.00071 0.00000 0.00250 0.00266 1.67002 A22 2.20500 -0.00025 0.00000 -0.00061 -0.00032 2.20468 A23 2.09388 -0.00072 0.00000 -0.00659 -0.00664 2.08724 A24 1.87685 0.00162 0.00000 0.01296 0.01270 1.88955 A25 1.84848 0.00057 0.00000 0.03759 0.03751 1.88599 A26 1.55523 -0.00100 0.00000 -0.01175 -0.01168 1.54354 A27 1.70220 -0.00002 0.00000 0.00974 0.00998 1.71218 A28 2.21833 0.00000 0.00000 -0.00681 -0.00670 2.21163 A29 1.89304 -0.00092 0.00000 -0.01289 -0.01344 1.87960 A30 2.08769 0.00121 0.00000 0.00533 0.00514 2.09282 A31 1.93946 -0.00018 0.00000 0.00281 0.00296 1.94241 A32 1.85365 -0.00026 0.00000 -0.00341 -0.00335 1.85030 A33 1.96891 0.00001 0.00000 -0.00798 -0.00837 1.96054 A34 1.85284 0.00015 0.00000 0.00652 0.00646 1.85929 A35 1.94893 0.00044 0.00000 0.00297 0.00308 1.95201 A36 1.89309 -0.00019 0.00000 -0.00040 -0.00034 1.89275 A37 1.97314 -0.00040 0.00000 -0.00894 -0.00936 1.96378 A38 1.94650 0.00004 0.00000 0.00059 0.00074 1.94723 A39 1.85335 -0.00035 0.00000 -0.00219 -0.00205 1.85130 A40 1.93859 0.00058 0.00000 0.00643 0.00659 1.94517 A41 1.89103 0.00004 0.00000 0.00434 0.00440 1.89543 A42 1.85434 0.00007 0.00000 0.00005 -0.00004 1.85430 A43 1.85924 0.00009 0.00000 0.00198 0.00150 1.86074 A44 2.27965 0.00088 0.00000 0.01116 0.01140 2.29104 A45 2.14427 -0.00097 0.00000 -0.01318 -0.01294 2.13133 A46 1.86070 -0.00043 0.00000 0.00397 0.00400 1.86470 A47 2.29415 0.00004 0.00000 -0.01068 -0.01077 2.28338 A48 2.12822 0.00039 0.00000 0.00696 0.00688 2.13510 A49 1.91923 -0.00010 0.00000 0.00297 0.00253 1.92176 D1 -1.21199 0.00011 0.00000 0.03595 0.03606 -1.17594 D2 -2.97637 0.00027 0.00000 0.01837 0.01851 -2.95786 D3 0.59292 -0.00028 0.00000 0.01882 0.01889 0.61181 D4 1.64314 0.00080 0.00000 0.07003 0.06998 1.71313 D5 -0.12124 0.00095 0.00000 0.05245 0.05244 -0.06880 D6 -2.83513 0.00040 0.00000 0.05290 0.05282 -2.78231 D7 -0.02830 -0.00016 0.00000 0.00211 0.00226 -0.02604 D8 2.84788 0.00072 0.00000 0.03614 0.03638 2.88425 D9 -2.88760 -0.00062 0.00000 -0.02742 -0.02754 -2.91515 D10 -0.01143 0.00026 0.00000 0.00661 0.00658 -0.00486 D11 -1.15374 -0.00059 0.00000 -0.02202 -0.02204 -1.17577 D12 1.09993 -0.00096 0.00000 -0.02424 -0.02423 1.07570 D13 3.03110 0.00005 0.00000 -0.01824 -0.01842 3.01268 D14 0.96569 -0.00068 0.00000 -0.02663 -0.02649 0.93921 D15 -3.06383 -0.00105 0.00000 -0.02885 -0.02868 -3.09250 D16 -1.13266 -0.00004 0.00000 -0.02285 -0.02287 -1.15552 D17 3.01958 -0.00058 0.00000 -0.02537 -0.02512 2.99446 D18 -1.00994 -0.00095 0.00000 -0.02760 -0.02731 -1.03725 D19 0.92123 0.00006 0.00000 -0.02160 -0.02150 0.89973 D20 -0.53352 0.00065 0.00000 0.01062 0.01068 -0.52285 D21 -2.73279 0.00016 0.00000 0.00860 0.00866 -2.72413 D22 1.53768 0.00025 0.00000 0.00949 0.00951 1.54719 D23 1.20190 0.00118 0.00000 0.01568 0.01568 1.21758 D24 -0.99737 0.00069 0.00000 0.01365 0.01366 -0.98371 D25 -3.01007 0.00078 0.00000 0.01455 0.01451 -2.99557 D26 3.01457 0.00026 0.00000 0.01419 0.01423 3.02879 D27 0.81530 -0.00023 0.00000 0.01216 0.01221 0.82751 D28 -1.19741 -0.00013 0.00000 0.01306 0.01306 -1.18435 D29 1.16734 0.00033 0.00000 0.00834 0.00813 1.17547 D30 -1.70652 -0.00050 0.00000 -0.02686 -0.02706 -1.73358 D31 2.93985 0.00050 0.00000 0.01114 0.01129 2.95114 D32 0.06599 -0.00033 0.00000 -0.02406 -0.02390 0.04209 D33 -0.56666 0.00047 0.00000 -0.04597 -0.04582 -0.61248 D34 2.84266 -0.00037 0.00000 -0.08118 -0.08101 2.76165 D35 -0.93285 0.00046 0.00000 -0.00535 -0.00591 -0.93876 D36 1.31037 0.00022 0.00000 -0.00892 -0.00935 1.30102 D37 -2.88248 0.00130 0.00000 -0.00466 -0.00532 -2.88780 D38 -3.04426 -0.00009 0.00000 -0.01241 -0.01247 -3.05674 D39 -0.80105 -0.00033 0.00000 -0.01598 -0.01591 -0.81696 D40 1.28929 0.00075 0.00000 -0.01172 -0.01189 1.27740 D41 1.17340 0.00070 0.00000 -0.00805 -0.00785 1.16555 D42 -2.86657 0.00046 0.00000 -0.01161 -0.01129 -2.87786 D43 -0.77624 0.00154 0.00000 -0.00735 -0.00727 -0.78350 D44 2.76226 0.00006 0.00000 0.06873 0.06859 2.83084 D45 -1.51339 0.00000 0.00000 0.07593 0.07583 -1.43756 D46 0.55814 -0.00040 0.00000 0.06877 0.06867 0.62681 D47 1.07129 -0.00085 0.00000 0.00966 0.00964 1.08093 D48 3.07883 -0.00091 0.00000 0.01686 0.01688 3.09571 D49 -1.13283 -0.00130 0.00000 0.00970 0.00973 -1.12310 D50 -0.73191 0.00020 0.00000 0.01543 0.01553 -0.71638 D51 1.27563 0.00014 0.00000 0.02263 0.02277 1.29840 D52 -2.93603 -0.00026 0.00000 0.01548 0.01562 -2.92041 D53 -0.09196 0.00011 0.00000 0.01484 0.01470 -0.07727 D54 -1.85931 0.00097 0.00000 0.00233 0.00229 -1.85701 D55 1.71997 -0.00002 0.00000 0.03646 0.03616 1.75613 D56 1.75200 -0.00022 0.00000 0.01117 0.01122 1.76322 D57 -0.01534 0.00064 0.00000 -0.00133 -0.00118 -0.01652 D58 -2.71926 -0.00035 0.00000 0.03279 0.03269 -2.68657 D59 -1.87859 0.00101 0.00000 0.02210 0.02227 -1.85632 D60 2.63725 0.00187 0.00000 0.00959 0.00987 2.64712 D61 -0.06666 0.00088 0.00000 0.04372 0.04374 -0.02293 D62 -1.80301 0.00065 0.00000 -0.01795 -0.01788 -1.82089 D63 1.33146 0.00068 0.00000 -0.02344 -0.02337 1.30808 D64 2.83590 -0.00011 0.00000 -0.04420 -0.04418 2.79172 D65 -0.31282 -0.00008 0.00000 -0.04970 -0.04967 -0.36250 D66 0.14635 -0.00135 0.00000 -0.05579 -0.05595 0.09040 D67 -3.00237 -0.00132 0.00000 -0.06129 -0.06145 -3.06382 D68 1.87739 0.00030 0.00000 0.02426 0.02425 1.90164 D69 -1.24775 0.00025 0.00000 0.00610 0.00605 -1.24170 D70 -0.03570 -0.00008 0.00000 -0.01712 -0.01687 -0.05256 D71 3.12235 -0.00012 0.00000 -0.03528 -0.03506 3.08729 D72 -2.77791 -0.00068 0.00000 0.01711 0.01730 -2.76061 D73 0.38014 -0.00072 0.00000 -0.00105 -0.00089 0.37924 D74 -0.02197 -0.00005 0.00000 -0.04934 -0.04932 -0.07129 D75 2.18153 0.00016 0.00000 -0.05039 -0.05042 2.13111 D76 -2.07118 0.00059 0.00000 -0.04415 -0.04408 -2.11526 D77 -2.22101 -0.00017 0.00000 -0.04916 -0.04912 -2.27013 D78 -0.01751 0.00004 0.00000 -0.05021 -0.05022 -0.06773 D79 2.01297 0.00047 0.00000 -0.04397 -0.04388 1.96909 D80 2.02643 -0.00049 0.00000 -0.05856 -0.05858 1.96785 D81 -2.05326 -0.00028 0.00000 -0.05961 -0.05968 -2.11294 D82 -0.02278 0.00015 0.00000 -0.05337 -0.05334 -0.07612 D83 -0.17133 0.00143 0.00000 0.04583 0.04585 -0.12548 D84 2.97670 0.00140 0.00000 0.05068 0.05061 3.02731 D85 0.13194 -0.00091 0.00000 -0.01993 -0.01984 0.11209 D86 -3.02419 -0.00087 0.00000 -0.00410 -0.00375 -3.02794 Item Value Threshold Converged? Maximum Force 0.019294 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.134424 0.001800 NO RMS Displacement 0.029478 0.001200 NO Predicted change in Energy=-9.633854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796241 0.734450 -0.154581 2 6 0 -1.487288 0.499333 0.163550 3 6 0 -2.409455 3.058384 0.167591 4 6 0 -3.262591 2.048635 -0.167147 5 1 0 -3.381056 -0.041990 -0.610210 6 1 0 -4.201589 2.272086 -0.637211 7 6 0 -0.693098 1.487458 -1.704052 8 1 0 -1.101398 0.728384 -2.327225 9 6 0 -1.093241 2.798669 -1.652231 10 1 0 -1.858223 3.253459 -2.234418 11 1 0 -2.690101 4.081486 -0.002230 12 1 0 -1.064796 -0.477727 0.016384 13 6 0 -1.360194 2.819985 1.238424 14 1 0 -0.575631 3.560308 1.190323 15 1 0 -1.863572 2.965062 2.188147 16 6 0 -0.791488 1.368397 1.198027 17 1 0 0.277878 1.367603 1.061613 18 1 0 -0.975287 0.897895 2.158139 19 6 0 0.733627 1.421439 -1.309674 20 6 0 0.064470 3.605941 -1.190101 21 8 0 1.099367 2.709926 -0.918202 22 8 0 1.498605 0.510477 -1.280966 23 8 0 0.186070 4.778814 -1.048240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367423 0.000000 3 C 2.377828 2.720138 0.000000 4 C 1.394533 2.379369 1.363628 0.000000 5 H 1.073529 2.116151 3.340853 2.140339 0.000000 6 H 2.138285 3.339356 2.116061 1.073596 2.455392 7 C 2.718656 2.257225 2.986091 3.046193 3.280369 8 H 2.755524 2.530876 3.655683 3.328627 2.956088 9 C 3.066622 2.956228 2.260891 2.733881 3.793317 10 H 3.398677 3.670566 2.472157 2.774430 3.977066 11 H 3.352183 3.782336 1.074402 2.118354 4.224939 12 H 2.120496 1.074618 3.786166 3.353579 2.438760 13 C 2.890009 2.560651 1.518047 2.487916 3.961342 14 H 3.837363 3.354840 2.158893 3.368625 4.908043 15 H 3.366583 3.212539 2.095076 2.888686 4.379033 16 C 2.500095 1.519721 2.556496 2.903924 3.459014 17 H 3.366039 2.162458 3.298451 3.809013 4.262599 18 H 2.948095 2.097471 3.269072 3.458745 3.786141 19 C 3.777057 2.820129 3.839384 4.203391 4.422837 20 C 4.183471 3.727108 2.874622 3.813262 5.051269 21 O 4.434116 3.570391 3.689472 4.475272 5.267076 22 O 4.445741 3.316973 4.884986 5.125965 4.956433 23 O 5.103890 4.752107 3.342885 4.485919 6.013020 6 7 8 9 10 6 H 0.000000 7 C 3.750107 0.000000 8 H 3.853615 1.063601 0.000000 9 C 3.312006 1.371887 2.177559 0.000000 10 H 3.000921 2.181184 2.637689 1.063472 0.000000 11 H 2.441664 3.689608 4.378684 2.630226 2.521967 12 H 4.222337 2.638184 2.636009 3.676936 4.429152 13 C 3.448438 3.298304 4.141935 2.903034 3.535048 14 H 4.259926 3.562010 4.546358 2.987997 3.669884 15 H 3.732183 4.324644 5.096295 3.920409 4.431962 16 C 3.976625 2.906187 3.596257 3.203234 4.058703 17 H 4.875420 2.933610 3.714193 3.360487 4.356972 18 H 4.484574 3.917109 4.490337 4.259786 5.061899 19 C 5.052936 1.481700 2.209762 2.313343 3.305924 20 C 4.503788 2.307818 3.306453 1.485108 2.216210 21 O 5.326424 2.307579 3.279515 2.313915 3.282558 22 O 6.000825 2.436608 2.811077 3.477259 4.438617 23 O 5.069929 3.469302 4.438397 2.433602 2.812981 11 12 13 14 15 11 H 0.000000 12 H 4.840288 0.000000 13 C 2.213427 3.529242 0.000000 14 H 2.482900 4.233574 1.079783 0.000000 15 H 2.593705 4.148180 1.084625 1.734579 0.000000 16 C 3.522244 2.208880 1.559541 2.202528 2.163110 17 H 4.160028 2.510084 2.196351 2.356481 2.899442 18 H 4.212248 2.547050 2.165285 2.860916 2.250140 19 C 4.528485 2.932505 3.582293 3.541031 4.622009 20 C 3.037243 4.405359 2.923205 2.465406 3.942161 21 O 4.132826 3.964616 3.273009 2.823941 4.300407 22 O 5.650888 3.038205 4.455770 4.439730 5.418854 23 O 3.138912 5.507206 3.384786 2.660096 4.238506 16 17 18 19 20 16 C 0.000000 17 H 1.078032 0.000000 18 H 1.084882 1.730150 0.000000 19 C 2.935533 2.415287 3.901309 0.000000 20 C 3.382666 3.182125 4.430047 2.287820 0.000000 21 O 3.139022 2.529099 4.129349 1.395427 1.395630 22 O 3.482235 2.777142 4.254137 1.189903 3.412756 23 O 4.199081 4.012016 5.166348 3.411765 1.187663 21 22 23 21 O 0.000000 22 O 2.264634 0.000000 23 O 2.265241 4.471646 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 -2.239296 -0.882071 -0.595757 2 6 0 -1.264824 -1.407826 0.206634 3 6 0 -1.491333 1.294985 0.000101 4 6 0 -2.343293 0.503688 -0.712287 5 1 0 -2.751054 -1.514754 -1.295957 6 1 0 -2.931636 0.925020 -1.505344 7 6 0 0.422984 -0.705759 -1.117553 8 1 0 0.139292 -1.369547 -1.898675 9 6 0 0.350753 0.663868 -1.148827 10 1 0 0.015191 1.264513 -1.959750 11 1 0 -1.434515 2.348362 -0.203635 12 1 0 -1.057026 -2.461846 0.180809 13 6 0 -1.052507 0.855496 1.385289 14 1 0 -0.168168 1.387114 1.703499 15 1 0 -1.849324 1.150752 2.059320 16 6 0 -0.868224 -0.689841 1.485993 17 1 0 0.132736 -0.948417 1.791561 18 1 0 -1.528702 -1.067423 2.259407 19 6 0 1.509743 -1.092315 -0.187518 20 6 0 1.373706 1.191343 -0.210274 21 8 0 1.971956 0.086924 0.398118 22 8 0 1.964411 -2.156532 0.089227 23 8 0 1.694502 2.306709 0.041899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2071307 0.8954636 0.6837941 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 824.0547647683 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.005981 -0.004226 0.009604 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) = -605.603291982 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 -0.001235809 -0.003105377 -0.001130608 2 6 0.003067563 -0.002002501 0.001627954 3 6 0.004033047 0.004897171 0.001425225 4 6 -0.006036623 -0.000867066 -0.000895399 5 1 -0.000374546 0.000691056 -0.000079135 6 1 0.000381789 -0.000462390 -0.000550051 7 6 -0.000327998 -0.000749061 0.000047658 8 1 -0.000029102 -0.000415858 0.000636331 9 6 0.001339502 0.000901734 0.000335910 10 1 0.000921156 0.000045979 -0.000512200 11 1 -0.000400789 -0.000375089 0.000886798 12 1 -0.000167069 0.000341515 -0.000363207 13 6 0.000427874 -0.000641300 -0.000210019 14 1 -0.000045976 -0.000322245 -0.000151461 15 1 0.000078584 0.000463425 0.000126752 16 6 0.000268196 0.000403767 -0.000198144 17 1 0.000293593 0.000061831 0.000190639 18 1 -0.000173988 0.000236862 -0.000199089 19 6 -0.000580658 0.001654928 -0.000219340 20 6 -0.002076056 -0.005564478 -0.003606646 21 8 -0.000819647 0.000374486 0.000323146 22 8 0.000610184 -0.002081394 0.000233942 23 8 0.000846772 0.006514005 0.002280945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006514005 RMS 0.001799717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006792035 RMS 0.000877562 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 12 19 20 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 --- -0.10627 -0.00253 0.00363 0.00827 0.01147 Eigenvalues --- 0.01334 0.01619 0.01833 0.02267 0.02357 Eigenvalues --- 0.02709 0.02838 0.03013 0.03244 0.03553 Eigenvalues --- 0.03759 0.04417 0.04538 0.04656 0.04761 Eigenvalues --- 0.05228 0.05305 0.05625 0.06119 0.06864 Eigenvalues --- 0.07433 0.08519 0.09373 0.09803 0.10228 Eigenvalues --- 0.10568 0.11513 0.11663 0.13098 0.14106 Eigenvalues --- 0.15148 0.17141 0.19927 0.21053 0.23069 Eigenvalues --- 0.24360 0.27263 0.28400 0.29044 0.29536 Eigenvalues --- 0.29717 0.29848 0.29979 0.30110 0.30152 Eigenvalues --- 0.30251 0.30569 0.31004 0.31459 0.32196 Eigenvalues --- 0.33045 0.35289 0.36681 0.38081 0.43235 Eigenvalues --- 0.61148 0.71888 0.92214 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.61205 0.47249 0.19643 -0.16922 0.14384 D58 D73 R1 D65 D3 1 -0.13849 -0.13542 -0.13123 0.12070 -0.10682 RFO step: Lambda0=2.193279836D-09 Lambda=-2.55115896D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08280812 RMS(Int)= 0.00273882 Iteration 2 RMS(Cart)= 0.00353360 RMS(Int)= 0.00073419 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00073418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58405 0.00304 0.00000 -0.00228 -0.00192 2.58213 R2 2.63529 0.00240 0.00000 0.02138 0.02226 2.65755 R3 2.02868 -0.00026 0.00000 -0.00102 -0.00102 2.02765 R4 4.26554 -0.00006 0.00000 -0.01883 -0.01888 4.24666 R5 2.03073 -0.00033 0.00000 -0.00107 -0.00107 2.02966 R6 2.87186 0.00069 0.00000 0.00231 0.00226 2.87411 R7 2.57688 0.00557 0.00000 0.00298 0.00348 2.58036 R8 4.27246 0.00084 0.00000 0.08333 0.08315 4.35562 R9 2.03033 -0.00039 0.00000 -0.00113 -0.00113 2.02920 R10 2.86869 0.00033 0.00000 -0.00105 -0.00137 2.86732 R11 2.02880 -0.00019 0.00000 -0.00135 -0.00135 2.02745 R12 2.00991 -0.00006 0.00000 0.00024 0.00024 2.01015 R13 2.59249 0.00153 0.00000 -0.00833 -0.00849 2.58400 R14 2.80001 -0.00051 0.00000 0.00359 0.00354 2.80355 R15 2.00967 -0.00036 0.00000 -0.00147 -0.00147 2.00820 R16 2.80645 -0.00111 0.00000 -0.00795 -0.00777 2.79868 R17 2.04049 -0.00025 0.00000 -0.00079 -0.00079 2.03971 R18 2.04964 0.00014 0.00000 -0.00025 -0.00025 2.04940 R19 2.94711 0.00043 0.00000 -0.00001 -0.00051 2.94660 R20 2.03719 0.00027 0.00000 0.00199 0.00199 2.03918 R21 2.05013 -0.00025 0.00000 -0.00067 -0.00067 2.04946 R22 2.63697 0.00044 0.00000 0.00414 0.00388 2.64086 R23 2.24859 0.00199 0.00000 0.00406 0.00406 2.25265 R24 2.63736 0.00004 0.00000 -0.00846 -0.00857 2.62879 R25 2.24436 0.00679 0.00000 0.00255 0.00255 2.24690 A1 2.07630 -0.00023 0.00000 -0.00186 -0.00284 2.07346 A2 2.08961 0.00084 0.00000 0.01223 0.01270 2.10231 A3 2.08931 -0.00061 0.00000 -0.00907 -0.00864 2.08067 A4 1.63989 0.00027 0.00000 0.01425 0.01368 1.65357 A5 2.09534 -0.00041 0.00000 0.00472 0.00511 2.10045 A6 2.09244 0.00029 0.00000 -0.01381 -0.01436 2.07809 A7 1.71771 0.00022 0.00000 -0.00868 -0.00789 1.70981 A8 1.72316 -0.00089 0.00000 0.01033 0.00992 1.73308 A9 2.01879 0.00028 0.00000 0.00234 0.00249 2.02128 A10 1.65246 0.00035 0.00000 -0.02783 -0.02799 1.62447 A11 2.09776 -0.00026 0.00000 0.00272 0.00277 2.10053 A12 2.08209 -0.00003 0.00000 0.01731 0.01617 2.09826 A13 1.70543 0.00034 0.00000 -0.00203 -0.00121 1.70423 A14 1.71869 -0.00064 0.00000 -0.01260 -0.01310 1.70559 A15 2.02816 0.00026 0.00000 -0.00242 -0.00235 2.02581 A16 2.07875 -0.00098 0.00000 0.00320 0.00238 2.08113 A17 2.08584 0.00005 0.00000 -0.00006 0.00032 2.08616 A18 2.09504 0.00086 0.00000 -0.00323 -0.00281 2.09223 A19 1.60809 -0.00052 0.00000 -0.03088 -0.02969 1.57839 A20 1.85930 0.00091 0.00000 0.03234 0.02982 1.88913 A21 1.67002 -0.00055 0.00000 0.01230 0.01322 1.68324 A22 2.20468 0.00043 0.00000 0.00128 0.00135 2.20604 A23 2.08724 0.00008 0.00000 0.00097 0.00065 2.08789 A24 1.88955 -0.00044 0.00000 -0.00703 -0.00666 1.88289 A25 1.88599 -0.00039 0.00000 -0.02258 -0.02530 1.86068 A26 1.54354 0.00059 0.00000 0.01776 0.01910 1.56264 A27 1.71218 -0.00055 0.00000 -0.05257 -0.05146 1.66072 A28 2.21163 0.00007 0.00000 0.00510 0.00474 2.21637 A29 1.87960 0.00056 0.00000 0.00904 0.00846 1.88806 A30 2.09282 -0.00055 0.00000 0.01042 0.00992 2.10275 A31 1.94241 -0.00020 0.00000 -0.00086 0.00020 1.94261 A32 1.85030 -0.00014 0.00000 0.00400 0.00469 1.85498 A33 1.96054 0.00054 0.00000 0.00650 0.00367 1.96422 A34 1.85929 0.00002 0.00000 -0.00870 -0.00914 1.85016 A35 1.95201 -0.00024 0.00000 0.00071 0.00113 1.95314 A36 1.89275 0.00000 0.00000 -0.00242 -0.00120 1.89155 A37 1.96378 0.00061 0.00000 0.00744 0.00475 1.96853 A38 1.94723 -0.00001 0.00000 0.00060 0.00141 1.94864 A39 1.85130 -0.00021 0.00000 -0.00775 -0.00691 1.84439 A40 1.94517 -0.00041 0.00000 0.00246 0.00299 1.94817 A41 1.89543 -0.00011 0.00000 -0.00482 -0.00376 1.89167 A42 1.85430 0.00011 0.00000 0.00091 0.00050 1.85480 A43 1.86074 -0.00029 0.00000 -0.00016 -0.00037 1.86037 A44 2.29104 -0.00071 0.00000 0.00478 0.00485 2.29589 A45 2.13133 0.00100 0.00000 -0.00477 -0.00473 2.12660 A46 1.86470 -0.00051 0.00000 -0.00220 -0.00206 1.86265 A47 2.28338 0.00095 0.00000 -0.00241 -0.00254 2.28085 A48 2.13510 -0.00044 0.00000 0.00464 0.00449 2.13959 A49 1.92176 0.00064 0.00000 -0.00101 -0.00103 1.92073 D1 -1.17594 0.00032 0.00000 -0.01064 -0.00981 -1.18575 D2 -2.95786 -0.00002 0.00000 -0.01004 -0.00994 -2.96780 D3 0.61181 -0.00050 0.00000 0.00732 0.00696 0.61877 D4 1.71313 0.00028 0.00000 -0.00624 -0.00559 1.70754 D5 -0.06880 -0.00005 0.00000 -0.00563 -0.00572 -0.07452 D6 -2.78231 -0.00054 0.00000 0.01172 0.01118 -2.77113 D7 -0.02604 0.00022 0.00000 0.02540 0.02527 -0.00077 D8 2.88425 0.00002 0.00000 0.02454 0.02433 2.90858 D9 -2.91515 0.00005 0.00000 0.01786 0.01797 -2.89718 D10 -0.00486 -0.00016 0.00000 0.01700 0.01702 0.01217 D11 -1.17577 0.00013 0.00000 -0.09090 -0.09127 -1.26705 D12 1.07570 0.00065 0.00000 -0.09292 -0.09389 0.98181 D13 3.01268 0.00018 0.00000 -0.08890 -0.08906 2.92362 D14 0.93921 -0.00020 0.00000 -0.08448 -0.08449 0.85472 D15 -3.09250 0.00032 0.00000 -0.08650 -0.08710 3.10358 D16 -1.15552 -0.00015 0.00000 -0.08248 -0.08227 -1.23779 D17 2.99446 -0.00007 0.00000 -0.08167 -0.08146 2.91300 D18 -1.03725 0.00044 0.00000 -0.08368 -0.08408 -1.12133 D19 0.89973 -0.00003 0.00000 -0.07967 -0.07924 0.82048 D20 -0.52285 -0.00006 0.00000 -0.09690 -0.09690 -0.61974 D21 -2.72413 0.00002 0.00000 -0.10657 -0.10586 -2.83000 D22 1.54719 0.00001 0.00000 -0.10351 -0.10321 1.44399 D23 1.21758 -0.00021 0.00000 -0.07728 -0.07857 1.13901 D24 -0.98371 -0.00013 0.00000 -0.08695 -0.08754 -1.07125 D25 -2.99557 -0.00014 0.00000 -0.08389 -0.08488 -3.08045 D26 3.02879 -0.00036 0.00000 -0.08106 -0.08161 2.94719 D27 0.82751 -0.00028 0.00000 -0.09074 -0.09057 0.73693 D28 -1.18435 -0.00029 0.00000 -0.08768 -0.08792 -1.27227 D29 1.17547 -0.00032 0.00000 -0.00157 -0.00248 1.17299 D30 -1.73358 0.00000 0.00000 -0.00115 -0.00196 -1.73554 D31 2.95114 0.00024 0.00000 -0.02042 -0.02042 2.93072 D32 0.04209 0.00055 0.00000 -0.01999 -0.01990 0.02219 D33 -0.61248 0.00023 0.00000 0.02601 0.02653 -0.58595 D34 2.76165 0.00054 0.00000 0.02643 0.02705 2.78870 D35 -0.93876 -0.00031 0.00000 -0.10176 -0.10058 -1.03933 D36 1.30102 -0.00009 0.00000 -0.09432 -0.09386 1.20716 D37 -2.88780 -0.00058 0.00000 -0.08380 -0.08392 -2.97173 D38 -3.05674 -0.00018 0.00000 -0.09839 -0.09765 3.12880 D39 -0.81696 0.00004 0.00000 -0.09094 -0.09093 -0.90789 D40 1.27740 -0.00045 0.00000 -0.08043 -0.08099 1.19641 D41 1.16555 -0.00037 0.00000 -0.09245 -0.09194 1.07361 D42 -2.87786 -0.00016 0.00000 -0.08500 -0.08522 -2.96309 D43 -0.78350 -0.00065 0.00000 -0.07449 -0.07528 -0.85879 D44 2.83084 -0.00007 0.00000 -0.10733 -0.10784 2.72300 D45 -1.43756 -0.00022 0.00000 -0.11580 -0.11591 -1.55347 D46 0.62681 -0.00001 0.00000 -0.11270 -0.11241 0.51440 D47 1.08093 -0.00009 0.00000 -0.07151 -0.07086 1.01008 D48 3.09571 -0.00024 0.00000 -0.07998 -0.07893 3.01679 D49 -1.12310 -0.00003 0.00000 -0.07688 -0.07542 -1.19852 D50 -0.71638 -0.00019 0.00000 -0.06174 -0.06186 -0.77824 D51 1.29840 -0.00035 0.00000 -0.07021 -0.06993 1.22847 D52 -2.92041 -0.00014 0.00000 -0.06710 -0.06643 -2.98684 D53 -0.07727 0.00002 0.00000 0.11127 0.11107 0.03381 D54 -1.85701 -0.00047 0.00000 0.10372 0.10432 -1.75269 D55 1.75613 -0.00052 0.00000 0.04616 0.04634 1.80247 D56 1.76322 0.00031 0.00000 0.09779 0.09702 1.86025 D57 -0.01652 -0.00018 0.00000 0.09024 0.09027 0.07375 D58 -2.68657 -0.00024 0.00000 0.03268 0.03229 -2.65428 D59 -1.85632 0.00045 0.00000 0.08721 0.08678 -1.76954 D60 2.64712 -0.00005 0.00000 0.07966 0.08003 2.72715 D61 -0.02293 -0.00010 0.00000 0.02210 0.02204 -0.00088 D62 -1.82089 -0.00049 0.00000 -0.04808 -0.04609 -1.86698 D63 1.30808 -0.00079 0.00000 -0.06239 -0.06077 1.24732 D64 2.79172 0.00042 0.00000 -0.01954 -0.01939 2.77233 D65 -0.36250 0.00012 0.00000 -0.03385 -0.03406 -0.39656 D66 0.09040 0.00018 0.00000 -0.01010 -0.01037 0.08003 D67 -3.06382 -0.00013 0.00000 -0.02441 -0.02505 -3.08887 D68 1.90164 -0.00052 0.00000 -0.06986 -0.07173 1.82990 D69 -1.24170 0.00034 0.00000 -0.05262 -0.05421 -1.29591 D70 -0.05256 -0.00003 0.00000 -0.02676 -0.02643 -0.07899 D71 3.08729 0.00083 0.00000 -0.00953 -0.00890 3.07839 D72 -2.76061 -0.00025 0.00000 -0.07801 -0.07830 -2.83891 D73 0.37924 0.00061 0.00000 -0.06078 -0.06077 0.31847 D74 -0.07129 -0.00010 0.00000 0.13695 0.13709 0.06580 D75 2.13111 0.00004 0.00000 0.14560 0.14520 2.27631 D76 -2.11526 -0.00013 0.00000 0.14519 0.14523 -1.97004 D77 -2.27013 -0.00006 0.00000 0.13238 0.13298 -2.13714 D78 -0.06773 0.00007 0.00000 0.14103 0.14109 0.07337 D79 1.96909 -0.00009 0.00000 0.14062 0.14112 2.11021 D80 1.96785 0.00005 0.00000 0.14412 0.14424 2.11209 D81 -2.11294 0.00018 0.00000 0.15278 0.15235 -1.96059 D82 -0.07612 0.00002 0.00000 0.15236 0.15237 0.07625 D83 -0.12548 -0.00028 0.00000 -0.00753 -0.00689 -0.13238 D84 3.02731 0.00001 0.00000 0.00509 0.00596 3.03327 D85 0.11209 0.00019 0.00000 0.02050 0.01981 0.13190 D86 -3.02794 -0.00058 0.00000 0.00508 0.00404 -3.02390 Item Value Threshold Converged? Maximum Force 0.006792 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.318048 0.001800 NO RMS Displacement 0.082815 0.001200 NO Predicted change in Energy=-1.098590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811139 0.741450 -0.180222 2 6 0 -1.508609 0.472752 0.133276 3 6 0 -2.377401 3.061542 0.203519 4 6 0 -3.255529 2.075206 -0.143672 5 1 0 -3.418335 0.000191 -0.663078 6 1 0 -4.198104 2.330860 -0.587822 7 6 0 -0.666504 1.486068 -1.687197 8 1 0 -1.014785 0.690325 -2.301208 9 6 0 -1.113273 2.778322 -1.702864 10 1 0 -1.913457 3.171214 -2.281360 11 1 0 -2.633366 4.093501 0.053191 12 1 0 -1.099829 -0.505511 -0.038436 13 6 0 -1.282161 2.786987 1.217096 14 1 0 -0.451601 3.464553 1.090191 15 1 0 -1.705166 3.011380 2.190154 16 6 0 -0.823222 1.296792 1.212344 17 1 0 0.251036 1.211762 1.156050 18 1 0 -1.114763 0.846090 2.154719 19 6 0 0.745749 1.497806 -1.232885 20 6 0 -0.005510 3.655573 -1.259422 21 8 0 1.044734 2.820033 -0.893360 22 8 0 1.544863 0.621479 -1.112663 23 8 0 0.061140 4.840097 -1.180638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366406 0.000000 3 C 2.391278 2.731586 0.000000 4 C 1.406315 2.386690 1.365470 0.000000 5 H 1.072987 2.122392 3.347596 2.145222 0.000000 6 H 2.148495 3.347526 2.115437 1.072882 2.458805 7 C 2.724865 2.247236 2.997348 3.071254 3.290778 8 H 2.779942 2.493574 3.708510 3.404965 2.989448 9 C 3.057782 2.973777 2.304892 2.741297 3.756657 10 H 3.335321 3.643633 2.530197 2.751745 3.865085 11 H 3.364867 3.792270 1.073805 2.121169 4.228996 12 H 2.122168 1.074051 3.796656 3.364256 2.453850 13 C 2.911098 2.565468 1.517322 2.500500 3.983030 14 H 3.820557 3.314185 2.158080 3.363736 4.886437 15 H 3.463299 3.273226 2.097888 2.954114 4.488111 16 C 2.489872 1.520916 2.558817 2.891510 3.454416 17 H 3.373979 2.165306 3.352264 3.838073 4.270996 18 H 2.888008 2.093019 3.210866 3.372863 3.736571 19 C 3.785714 2.828297 3.776585 4.186884 4.461740 20 C 4.186686 3.785401 2.849375 3.782206 5.036350 21 O 4.438111 3.617081 3.601733 4.428212 5.284271 22 O 4.456298 3.301238 4.803165 5.108427 5.022097 23 O 5.103893 4.823296 3.320487 4.440745 5.983252 6 7 8 9 10 6 H 0.000000 7 C 3.794008 0.000000 8 H 3.969957 1.063728 0.000000 9 C 3.310546 1.367395 2.174269 0.000000 10 H 2.965447 2.178908 2.638715 1.062693 0.000000 11 H 2.442582 3.700838 4.443490 2.669102 2.611324 12 H 4.236288 2.621559 2.560740 3.681584 4.383036 13 C 3.459552 3.241349 4.104381 2.924852 3.575662 14 H 4.258787 3.416792 4.417590 2.951250 3.686520 15 H 3.794074 4.294094 5.102573 3.944646 4.479215 16 C 3.962288 2.909935 3.570650 3.282910 4.111939 17 H 4.907984 3.000196 3.718444 3.533954 4.510018 18 H 4.385552 3.920564 4.459769 4.314449 5.071776 19 C 5.054875 1.483575 2.211972 2.305767 3.312245 20 C 4.447893 2.307956 3.301008 1.480996 2.217933 21 O 5.274466 2.310406 3.280139 2.305218 3.286452 22 O 6.014907 2.442897 2.822973 3.473614 4.452750 23 O 4.978841 3.469233 4.431016 2.429585 2.809945 11 12 13 14 15 11 H 0.000000 12 H 4.848819 0.000000 13 C 2.210748 3.528478 0.000000 14 H 2.496205 4.177967 1.079366 0.000000 15 H 2.568881 4.207323 1.084493 1.728210 0.000000 16 C 3.527299 2.211167 1.559273 2.202774 2.161886 17 H 4.223800 2.490113 2.199035 2.360742 2.852143 18 H 4.155509 2.576234 2.162000 2.903335 2.244618 19 C 4.450847 2.974248 3.431737 3.270844 4.473822 20 C 2.969909 4.472468 2.918462 2.399201 3.899152 21 O 4.005758 4.048369 3.141586 2.566885 4.136015 22 O 5.556235 3.068952 4.255499 4.113575 5.213723 23 O 3.056158 5.588202 3.430575 2.704014 4.222118 16 17 18 19 20 16 C 0.000000 17 H 1.079086 0.000000 18 H 1.084527 1.731030 0.000000 19 C 2.912254 2.456333 3.919452 0.000000 20 C 3.513136 3.445654 4.558508 2.284962 0.000000 21 O 3.200549 2.723339 4.225005 1.397481 1.391093 22 O 3.386669 2.677588 4.218986 1.192051 3.410414 23 O 4.366174 4.319836 5.334740 3.412086 1.189010 21 22 23 21 O 0.000000 22 O 2.265361 0.000000 23 O 2.265093 4.472448 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 -2.304053 -0.642033 -0.685058 2 6 0 -1.393721 -1.346904 0.050820 3 6 0 -1.356327 1.382023 0.165368 4 6 0 -2.282165 0.762808 -0.624508 5 1 0 -2.865362 -1.124035 -1.462173 6 1 0 -2.834457 1.331884 -1.347143 7 6 0 0.379949 -0.674309 -1.154078 8 1 0 0.076939 -1.296037 -1.962258 9 6 0 0.407722 0.692792 -1.148261 10 1 0 0.074974 1.342350 -1.920704 11 1 0 -1.192082 2.439877 0.081549 12 1 0 -1.280329 -2.404913 -0.095279 13 6 0 -0.907263 0.738312 1.463923 14 1 0 0.071036 1.087687 1.757006 15 1 0 -1.591407 1.088148 2.229226 16 6 0 -0.978532 -0.818571 1.415249 17 1 0 -0.058428 -1.269499 1.753627 18 1 0 -1.749277 -1.147393 2.103745 19 6 0 1.416213 -1.155023 -0.207470 20 6 0 1.458215 1.129541 -0.200070 21 8 0 1.952371 -0.020293 0.407245 22 8 0 1.780216 -2.254497 0.074745 23 8 0 1.855934 2.217306 0.068874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012075 0.9012748 0.6877403 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 824.3461775384 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998824 -0.032093 -0.000628 0.036338 Ang= -5.56 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) = -605.603356448 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 -0.001307209 0.003675303 -0.000188591 2 6 -0.001213665 -0.001762729 0.004666992 3 6 -0.000685331 -0.000717120 0.000743790 4 6 0.000400938 -0.002159490 0.001541529 5 1 0.000216677 -0.000027131 -0.000374204 6 1 0.000151716 -0.000579136 -0.001139866 7 6 0.002441934 0.000011231 -0.004940649 8 1 -0.000327292 -0.000452880 0.001128796 9 6 0.001565458 0.000259898 0.000118789 10 1 0.000787538 0.000306027 -0.000502227 11 1 -0.000711014 -0.000003292 0.000594714 12 1 -0.000308347 -0.000045530 -0.000354799 13 6 0.000773903 0.000394421 -0.000402436 14 1 -0.000027308 -0.000910612 0.000415953 15 1 -0.000627155 0.000080543 -0.000011815 16 6 0.000235571 0.000584924 -0.000470633 17 1 0.000149955 -0.000046707 -0.000747437 18 1 0.000065827 -0.000155448 0.000075542 19 6 0.003066969 -0.000475161 0.002876781 20 6 -0.004632908 -0.002096446 -0.001709567 21 8 0.001539484 -0.001873269 -0.001167539 22 8 -0.002853599 0.001028719 -0.001151153 23 8 0.001297859 0.004963884 0.000998032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004963884 RMS 0.001633310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084033 RMS 0.000754717 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 11 12 21 29 30 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 --- -0.09615 0.00118 0.00359 0.00682 0.01099 Eigenvalues --- 0.01317 0.01620 0.01831 0.02221 0.02354 Eigenvalues --- 0.02701 0.02821 0.03002 0.03259 0.03553 Eigenvalues --- 0.03755 0.04383 0.04522 0.04644 0.04764 Eigenvalues --- 0.05193 0.05288 0.05604 0.06100 0.06831 Eigenvalues --- 0.07443 0.08510 0.09373 0.09807 0.10223 Eigenvalues --- 0.10575 0.11544 0.11683 0.13077 0.14138 Eigenvalues --- 0.15080 0.17141 0.19879 0.21047 0.23125 Eigenvalues --- 0.24399 0.27309 0.28412 0.29044 0.29556 Eigenvalues --- 0.29716 0.29856 0.29976 0.30111 0.30148 Eigenvalues --- 0.30255 0.30571 0.31003 0.31461 0.32199 Eigenvalues --- 0.32860 0.35271 0.36679 0.38163 0.43321 Eigenvalues --- 0.61009 0.71929 0.92455 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 -0.63314 -0.45151 -0.19269 0.15991 -0.14528 D73 D58 R1 D65 D59 1 0.13652 0.13351 0.13129 -0.11506 -0.10817 RFO step: Lambda0=1.217763224D-04 Lambda=-6.40530825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02523793 RMS(Int)= 0.00033863 Iteration 2 RMS(Cart)= 0.00039256 RMS(Int)= 0.00010933 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58213 0.00044 0.00000 0.00669 0.00670 2.58883 R2 2.65755 -0.00289 0.00000 -0.01327 -0.01317 2.64438 R3 2.02765 0.00006 0.00000 -0.00010 -0.00010 2.02755 R4 4.24666 0.00302 0.00000 0.02258 0.02257 4.26923 R5 2.02966 -0.00002 0.00000 -0.00052 -0.00052 2.02915 R6 2.87411 -0.00078 0.00000 -0.00315 -0.00317 2.87094 R7 2.58036 0.00016 0.00000 0.00801 0.00810 2.58846 R8 4.35562 0.00224 0.00000 -0.05511 -0.05512 4.30049 R9 2.02920 0.00008 0.00000 0.00020 0.00020 2.02939 R10 2.86732 0.00024 0.00000 0.00206 0.00203 2.86935 R11 2.02745 0.00020 0.00000 0.00039 0.00039 2.02785 R12 2.01015 -0.00021 0.00000 -0.00109 -0.00109 2.00906 R13 2.58400 0.00100 0.00000 0.00628 0.00633 2.59033 R14 2.80355 -0.00023 0.00000 -0.00282 -0.00285 2.80070 R15 2.00820 -0.00021 0.00000 0.00107 0.00107 2.00927 R16 2.79868 -0.00044 0.00000 -0.00153 -0.00145 2.79723 R17 2.03971 -0.00064 0.00000 -0.00175 -0.00175 2.03795 R18 2.04940 0.00025 0.00000 0.00051 0.00051 2.04991 R19 2.94660 -0.00041 0.00000 -0.00142 -0.00149 2.94511 R20 2.03918 0.00019 0.00000 0.00030 0.00030 2.03948 R21 2.04946 0.00011 0.00000 0.00011 0.00011 2.04957 R22 2.64086 -0.00050 0.00000 -0.00354 -0.00364 2.63722 R23 2.25265 -0.00279 0.00000 0.00190 0.00190 2.25455 R24 2.62879 0.00271 0.00000 0.01075 0.01071 2.63950 R25 2.24690 0.00508 0.00000 0.00412 0.00412 2.25103 A1 2.07346 0.00052 0.00000 0.00437 0.00431 2.07777 A2 2.10231 -0.00041 0.00000 -0.00637 -0.00635 2.09596 A3 2.08067 -0.00009 0.00000 0.00084 0.00087 2.08154 A4 1.65357 -0.00017 0.00000 -0.01176 -0.01177 1.64180 A5 2.10045 -0.00003 0.00000 -0.00484 -0.00483 2.09562 A6 2.07809 0.00002 0.00000 0.00755 0.00737 2.08546 A7 1.70981 -0.00027 0.00000 0.00297 0.00301 1.71283 A8 1.73308 0.00014 0.00000 -0.00827 -0.00824 1.72484 A9 2.02128 0.00014 0.00000 0.00462 0.00462 2.02590 A10 1.62447 0.00031 0.00000 0.01504 0.01509 1.63956 A11 2.10053 -0.00009 0.00000 -0.00302 -0.00331 2.09721 A12 2.09826 -0.00012 0.00000 -0.00717 -0.00744 2.09082 A13 1.70423 -0.00025 0.00000 0.01198 0.01207 1.71629 A14 1.70559 0.00014 0.00000 0.00929 0.00926 1.71485 A15 2.02581 0.00013 0.00000 -0.00305 -0.00326 2.02255 A16 2.08113 0.00009 0.00000 -0.00413 -0.00418 2.07695 A17 2.08616 -0.00067 0.00000 -0.00549 -0.00555 2.08061 A18 2.09223 0.00054 0.00000 0.00535 0.00526 2.09749 A19 1.57839 -0.00023 0.00000 -0.00081 -0.00069 1.57771 A20 1.88913 -0.00038 0.00000 -0.00760 -0.00783 1.88130 A21 1.68324 0.00016 0.00000 0.00052 0.00058 1.68382 A22 2.20604 0.00017 0.00000 0.00139 0.00131 2.20735 A23 2.08789 -0.00011 0.00000 0.00100 0.00093 2.08883 A24 1.88289 0.00015 0.00000 0.00155 0.00167 1.88456 A25 1.86068 -0.00054 0.00000 0.00804 0.00778 1.86847 A26 1.56264 0.00015 0.00000 0.01700 0.01728 1.57992 A27 1.66072 0.00055 0.00000 0.02250 0.02259 1.68330 A28 2.21637 -0.00008 0.00000 -0.00898 -0.00941 2.20696 A29 1.88806 0.00052 0.00000 -0.00004 -0.00028 1.88778 A30 2.10275 -0.00052 0.00000 -0.01084 -0.01146 2.09129 A31 1.94261 0.00042 0.00000 -0.00083 -0.00074 1.94187 A32 1.85498 -0.00019 0.00000 -0.00211 -0.00203 1.85295 A33 1.96422 -0.00011 0.00000 0.00226 0.00197 1.96619 A34 1.85016 0.00009 0.00000 0.00469 0.00465 1.85481 A35 1.95314 -0.00019 0.00000 -0.00614 -0.00610 1.94703 A36 1.89155 -0.00002 0.00000 0.00266 0.00280 1.89435 A37 1.96853 -0.00011 0.00000 -0.00206 -0.00235 1.96618 A38 1.94864 -0.00011 0.00000 -0.00398 -0.00389 1.94476 A39 1.84439 -0.00017 0.00000 0.00483 0.00490 1.84929 A40 1.94817 0.00035 0.00000 -0.00201 -0.00200 1.94617 A41 1.89167 -0.00009 0.00000 0.00222 0.00236 1.89403 A42 1.85480 0.00012 0.00000 0.00190 0.00187 1.85667 A43 1.86037 -0.00006 0.00000 0.00126 0.00119 1.86156 A44 2.29589 -0.00179 0.00000 -0.00919 -0.00917 2.28673 A45 2.12660 0.00186 0.00000 0.00811 0.00814 2.13474 A46 1.86265 -0.00105 0.00000 -0.00207 -0.00199 1.86066 A47 2.28085 0.00186 0.00000 0.01065 0.01059 2.29144 A48 2.13959 -0.00081 0.00000 -0.00871 -0.00877 2.13082 A49 1.92073 0.00052 0.00000 0.00202 0.00194 1.92267 D1 -1.18575 -0.00039 0.00000 0.00341 0.00346 -1.18229 D2 -2.96780 0.00005 0.00000 0.00819 0.00809 -2.95972 D3 0.61877 -0.00032 0.00000 -0.01152 -0.01159 0.60718 D4 1.70754 -0.00033 0.00000 -0.00175 -0.00167 1.70587 D5 -0.07452 0.00010 0.00000 0.00302 0.00297 -0.07155 D6 -2.77113 -0.00026 0.00000 -0.01669 -0.01671 -2.78784 D7 -0.00077 0.00018 0.00000 0.00344 0.00341 0.00264 D8 2.90858 0.00001 0.00000 -0.01646 -0.01638 2.89221 D9 -2.89718 0.00017 0.00000 0.00959 0.00954 -2.88764 D10 0.01217 0.00000 0.00000 -0.01031 -0.01025 0.00192 D11 -1.26705 -0.00014 0.00000 0.02766 0.02761 -1.23944 D12 0.98181 -0.00016 0.00000 0.02673 0.02662 1.00843 D13 2.92362 -0.00002 0.00000 0.02671 0.02671 2.95034 D14 0.85472 -0.00026 0.00000 0.02071 0.02068 0.87540 D15 3.10358 -0.00027 0.00000 0.01978 0.01970 3.12327 D16 -1.23779 -0.00013 0.00000 0.01976 0.01979 -1.21801 D17 2.91300 -0.00015 0.00000 0.02427 0.02425 2.93725 D18 -1.12133 -0.00017 0.00000 0.02334 0.02326 -1.09807 D19 0.82048 -0.00003 0.00000 0.02332 0.02335 0.84384 D20 -0.61974 0.00055 0.00000 0.03736 0.03733 -0.58241 D21 -2.83000 0.00026 0.00000 0.04500 0.04506 -2.78494 D22 1.44399 0.00027 0.00000 0.04197 0.04199 1.48598 D23 1.13901 0.00044 0.00000 0.02066 0.02050 1.15951 D24 -1.07125 0.00015 0.00000 0.02830 0.02823 -1.04302 D25 -3.08045 0.00016 0.00000 0.02526 0.02516 -3.05529 D26 2.94719 0.00024 0.00000 0.02093 0.02082 2.96801 D27 0.73693 -0.00005 0.00000 0.02857 0.02855 0.76548 D28 -1.27227 -0.00004 0.00000 0.02554 0.02548 -1.24679 D29 1.17299 0.00044 0.00000 0.00222 0.00216 1.17516 D30 -1.73554 0.00077 0.00000 0.02366 0.02362 -1.71192 D31 2.93072 0.00031 0.00000 0.02486 0.02487 2.95559 D32 0.02219 0.00065 0.00000 0.04630 0.04633 0.06852 D33 -0.58595 0.00010 0.00000 -0.01653 -0.01641 -0.60237 D34 2.78870 0.00044 0.00000 0.00491 0.00505 2.79375 D35 -1.03933 0.00030 0.00000 0.02733 0.02744 -1.01189 D36 1.20716 0.00014 0.00000 0.02596 0.02594 1.23309 D37 -2.97173 -0.00034 0.00000 0.01775 0.01779 -2.95394 D38 3.12880 0.00037 0.00000 0.02583 0.02590 -3.12849 D39 -0.90789 0.00021 0.00000 0.02447 0.02439 -0.88350 D40 1.19641 -0.00027 0.00000 0.01625 0.01624 1.21265 D41 1.07361 0.00026 0.00000 0.02423 0.02431 1.09791 D42 -2.96309 0.00010 0.00000 0.02286 0.02280 -2.94029 D43 -0.85879 -0.00038 0.00000 0.01465 0.01465 -0.84413 D44 2.72300 -0.00012 0.00000 0.03394 0.03387 2.75687 D45 -1.55347 0.00009 0.00000 0.03789 0.03786 -1.51561 D46 0.51440 -0.00011 0.00000 0.04105 0.04109 0.55549 D47 1.01008 -0.00054 0.00000 0.01215 0.01220 1.02228 D48 3.01679 -0.00034 0.00000 0.01610 0.01619 3.03298 D49 -1.19852 -0.00054 0.00000 0.01926 0.01942 -1.17910 D50 -0.77824 -0.00036 0.00000 -0.00569 -0.00567 -0.78391 D51 1.22847 -0.00016 0.00000 -0.00174 -0.00168 1.22679 D52 -2.98684 -0.00036 0.00000 0.00142 0.00155 -2.98529 D53 0.03381 -0.00026 0.00000 -0.03171 -0.03178 0.00203 D54 -1.75269 0.00003 0.00000 -0.05694 -0.05685 -1.80954 D55 1.80247 0.00034 0.00000 -0.00346 -0.00349 1.79898 D56 1.86025 -0.00079 0.00000 -0.03851 -0.03863 1.82161 D57 0.07375 -0.00050 0.00000 -0.06374 -0.06370 0.01005 D58 -2.65428 -0.00019 0.00000 -0.01025 -0.01034 -2.66462 D59 -1.76954 -0.00035 0.00000 -0.02983 -0.02991 -1.79946 D60 2.72715 -0.00006 0.00000 -0.05506 -0.05499 2.67216 D61 -0.00088 0.00025 0.00000 -0.00158 -0.00162 -0.00251 D62 -1.86698 -0.00022 0.00000 -0.00153 -0.00138 -1.86835 D63 1.24732 0.00031 0.00000 0.00664 0.00676 1.25408 D64 2.77233 -0.00004 0.00000 -0.00105 -0.00106 2.77127 D65 -0.39656 0.00049 0.00000 0.00712 0.00708 -0.38948 D66 0.08003 -0.00052 0.00000 -0.00915 -0.00919 0.07084 D67 -3.08887 0.00001 0.00000 -0.00097 -0.00105 -3.08991 D68 1.82990 -0.00002 0.00000 0.02948 0.02939 1.85929 D69 -1.29591 -0.00019 0.00000 0.03904 0.03901 -1.25690 D70 -0.07899 0.00024 0.00000 0.01232 0.01236 -0.06663 D71 3.07839 0.00007 0.00000 0.02188 0.02198 3.10038 D72 -2.83891 0.00042 0.00000 0.06139 0.06123 -2.77768 D73 0.31847 0.00025 0.00000 0.07094 0.07085 0.38932 D74 0.06580 -0.00017 0.00000 -0.04777 -0.04779 0.01801 D75 2.27631 -0.00013 0.00000 -0.05646 -0.05653 2.21978 D76 -1.97004 0.00016 0.00000 -0.05393 -0.05396 -2.02399 D77 -2.13714 -0.00049 0.00000 -0.04350 -0.04344 -2.18059 D78 0.07337 -0.00044 0.00000 -0.05218 -0.05218 0.02118 D79 2.11021 -0.00016 0.00000 -0.04966 -0.04961 2.06059 D80 2.11209 -0.00048 0.00000 -0.04735 -0.04734 2.06476 D81 -1.96059 -0.00043 0.00000 -0.05603 -0.05608 -2.01666 D82 0.07625 -0.00014 0.00000 -0.05351 -0.05350 0.02275 D83 -0.13238 0.00065 0.00000 0.01721 0.01730 -0.11508 D84 3.03327 0.00025 0.00000 0.01033 0.01035 3.04361 D85 0.13190 -0.00055 0.00000 -0.01827 -0.01836 0.11355 D86 -3.02390 -0.00037 0.00000 -0.02666 -0.02668 -3.05058 Item Value Threshold Converged? Maximum Force 0.005084 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.094741 0.001800 NO RMS Displacement 0.025270 0.001200 NO Predicted change in Energy=-2.862676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810387 0.739641 -0.170562 2 6 0 -1.505741 0.475180 0.153045 3 6 0 -2.381185 3.059287 0.187176 4 6 0 -3.259950 2.064668 -0.151551 5 1 0 -3.407489 -0.009916 -0.653074 6 1 0 -4.195157 2.307124 -0.618589 7 6 0 -0.675450 1.489215 -1.687127 8 1 0 -1.045531 0.701216 -2.297361 9 6 0 -1.111058 2.788890 -1.681668 10 1 0 -1.888695 3.197004 -2.281035 11 1 0 -2.650675 4.089014 0.044633 12 1 0 -1.097390 -0.503527 -0.015421 13 6 0 -1.303652 2.793437 1.223406 14 1 0 -0.481778 3.483825 1.118918 15 1 0 -1.754387 3.001187 2.187974 16 6 0 -0.813544 1.314054 1.213814 17 1 0 0.260381 1.253583 1.125504 18 1 0 -1.068173 0.860607 2.165590 19 6 0 0.742884 1.480342 -1.257273 20 6 0 0.011345 3.649879 -1.245789 21 8 0 1.066970 2.795189 -0.920054 22 8 0 1.526872 0.586014 -1.162798 23 8 0 0.096559 4.832562 -1.132049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369950 0.000000 3 C 2.385990 2.728585 0.000000 4 C 1.399344 2.386734 1.369756 0.000000 5 H 1.072933 2.121743 3.343550 2.139437 0.000000 6 H 2.139000 3.344308 2.122616 1.073090 2.447506 7 C 2.723929 2.259178 2.981220 3.060847 3.283397 8 H 2.763959 2.503473 3.676601 3.371521 2.964496 9 C 3.061141 2.979128 2.275723 2.735597 3.763631 10 H 3.367826 3.671475 2.520631 2.774388 3.904015 11 H 3.360077 3.792417 1.073909 2.123130 4.226203 12 H 2.122238 1.073777 3.792468 3.360181 2.446796 13 C 2.903701 2.561411 1.518397 2.499743 3.975689 14 H 3.823052 3.321649 2.157805 3.368433 4.889373 15 H 3.434009 3.253225 2.097486 2.935501 4.457695 16 C 2.496764 1.519236 2.560727 2.900439 3.459295 17 H 3.372468 2.161197 3.334501 3.831640 4.267675 18 H 2.916770 2.095318 3.236096 3.409222 3.764981 19 C 3.788842 2.838250 3.786728 4.193655 4.451014 20 C 4.193778 3.786423 2.850682 3.796264 5.043197 21 O 4.452069 3.626683 3.631182 4.454941 5.287786 22 O 4.451961 3.307638 4.817927 5.111037 4.996286 23 O 5.111438 4.817220 3.320252 4.459683 5.996446 6 7 8 9 10 6 H 0.000000 7 C 3.768168 0.000000 8 H 3.913740 1.063150 0.000000 9 C 3.297560 1.370745 2.177557 0.000000 10 H 2.979158 2.177437 2.634417 1.063257 0.000000 11 H 2.449576 3.695871 4.420249 2.653461 2.604809 12 H 4.226077 2.635082 2.580958 3.690065 4.410567 13 C 3.462694 3.250667 4.103635 2.911455 3.575787 14 H 4.265295 3.448169 4.442037 2.953339 3.690713 15 H 3.783633 4.297276 5.090243 3.928495 4.475313 16 C 3.972304 2.909504 3.571798 3.263047 4.112836 17 H 4.899350 2.973583 3.704932 3.481125 4.472127 18 H 4.429683 3.923367 4.465854 4.303663 5.089645 19 C 5.047350 1.482068 2.210712 2.308574 3.304576 20 C 4.459936 2.309748 3.304150 1.480230 2.210652 21 O 5.293305 2.308679 3.277859 2.307359 3.278671 22 O 6.000000 2.437400 2.813852 3.475711 4.442277 23 O 5.006027 3.475929 4.441885 2.436599 2.817171 11 12 13 14 15 11 H 0.000000 12 H 4.848477 0.000000 13 C 2.209638 3.528060 0.000000 14 H 2.494886 4.191024 1.078439 0.000000 15 H 2.565271 4.191612 1.084765 1.730710 0.000000 16 C 3.527384 2.212507 1.558483 2.197039 2.163467 17 H 4.205021 2.496535 2.197028 2.350494 2.870933 18 H 4.174372 2.572649 2.163098 2.884554 2.247993 19 C 4.473966 2.977338 3.473658 3.340663 4.518746 20 C 2.990715 4.471451 2.925685 2.421277 3.915270 21 O 4.052837 4.047758 3.195978 2.651462 4.202658 22 O 5.583977 3.064364 4.310284 4.199787 5.275168 23 O 3.079730 5.580880 3.415669 2.687084 4.219300 16 17 18 19 20 16 C 0.000000 17 H 1.079246 0.000000 18 H 1.084586 1.732416 0.000000 19 C 2.925132 2.441691 3.921734 0.000000 20 C 3.490869 3.380427 4.536838 2.289579 0.000000 21 O 3.206788 2.685413 4.221688 1.395554 1.396762 22 O 3.414070 2.699254 4.229400 1.193057 3.419208 23 O 4.325652 4.234676 5.292207 3.416255 1.191192 21 22 23 21 O 0.000000 22 O 2.269557 0.000000 23 O 2.266611 4.481062 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 -2.297025 -0.691857 -0.663062 2 6 0 -1.377756 -1.360520 0.101527 3 6 0 -1.377003 1.368037 0.113687 4 6 0 -2.297827 0.707467 -0.655703 5 1 0 -2.843043 -1.212641 -1.425843 6 1 0 -2.846268 1.234826 -1.412423 7 6 0 0.384921 -0.684538 -1.139401 8 1 0 0.075284 -1.316076 -1.936628 9 6 0 0.394080 0.686173 -1.142196 10 1 0 0.084757 1.318322 -1.939205 11 1 0 -1.245128 2.428375 0.006101 12 1 0 -1.248940 -2.420051 -0.015947 13 6 0 -0.941778 0.777457 1.443094 14 1 0 0.017551 1.164673 1.747697 15 1 0 -1.658332 1.127812 2.178292 16 6 0 -0.955801 -0.780962 1.440983 17 1 0 -0.009217 -1.185605 1.765042 18 1 0 -1.695043 -1.119796 2.158646 19 6 0 1.436074 -1.147095 -0.202573 20 6 0 1.446615 1.142456 -0.206751 21 8 0 1.973299 -0.004417 0.391772 22 8 0 1.809107 -2.245775 0.075157 23 8 0 1.827765 2.235248 0.075150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009652 0.8982712 0.6849867 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 823.6543428119 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.008463 0.000137 -0.006286 Ang= 1.21 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) = -605.603559713 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 0.001038762 0.000201010 0.000090478 2 6 -0.001604281 0.000229304 0.000819018 3 6 -0.001393627 -0.000804192 0.000572225 4 6 0.001214647 0.000532047 -0.000049473 5 1 -0.000134285 -0.000243625 0.000103628 6 1 -0.000055495 0.000287561 0.000199048 7 6 0.001285138 -0.000243924 -0.001448295 8 1 -0.000088383 -0.000300478 0.000216323 9 6 -0.000561463 0.000602762 -0.001151600 10 1 -0.000308351 0.000249967 0.000509426 11 1 -0.000101134 -0.000026462 -0.000328670 12 1 0.000146717 -0.000060395 -0.000058856 13 6 0.000107072 -0.000066795 -0.000387886 14 1 0.000233536 0.000349840 0.000289872 15 1 -0.000175094 0.000052647 -0.000117772 16 6 0.000176361 -0.000042530 -0.000489601 17 1 -0.000049267 -0.000265496 -0.000034904 18 1 0.000150938 -0.000126635 0.000077721 19 6 0.002279598 -0.002260082 0.000749525 20 6 0.000527751 -0.000088137 0.001420619 21 8 -0.000137371 -0.000743969 -0.000193519 22 8 -0.002327559 0.002939825 -0.000216488 23 8 -0.000224211 -0.000172242 -0.000570820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939825 RMS 0.000807555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003750365 RMS 0.000362405 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 11 12 20 21 31 32 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 --- -0.09390 0.00062 0.00314 0.00621 0.01089 Eigenvalues --- 0.01516 0.01659 0.01841 0.02186 0.02328 Eigenvalues --- 0.02688 0.02820 0.03010 0.03265 0.03561 Eigenvalues --- 0.03750 0.04404 0.04534 0.04694 0.04757 Eigenvalues --- 0.05177 0.05306 0.05608 0.06096 0.06857 Eigenvalues --- 0.07499 0.08547 0.09371 0.09804 0.10297 Eigenvalues --- 0.10575 0.11600 0.11695 0.13107 0.14195 Eigenvalues --- 0.15125 0.17158 0.19848 0.21060 0.23235 Eigenvalues --- 0.24386 0.27343 0.28415 0.29045 0.29568 Eigenvalues --- 0.29726 0.29856 0.29978 0.30111 0.30147 Eigenvalues --- 0.30255 0.30575 0.31006 0.31477 0.32217 Eigenvalues --- 0.32884 0.35281 0.36694 0.38233 0.43383 Eigenvalues --- 0.61550 0.71867 0.92827 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 -0.63192 -0.46189 -0.19611 0.15146 0.14019 D65 R1 D60 D3 D73 1 -0.12971 0.12879 -0.11929 0.11287 0.10700 RFO step: Lambda0=3.019216213D-05 Lambda=-1.14440372D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01653099 RMS(Int)= 0.00016391 Iteration 2 RMS(Cart)= 0.00019069 RMS(Int)= 0.00004166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58883 -0.00082 0.00000 -0.00012 -0.00009 2.58874 R2 2.64438 0.00022 0.00000 -0.00336 -0.00329 2.64108 R3 2.02755 0.00020 0.00000 0.00046 0.00046 2.02801 R4 4.26923 0.00056 0.00000 0.00399 0.00400 4.27322 R5 2.02915 0.00012 0.00000 0.00057 0.00057 2.02972 R6 2.87094 -0.00037 0.00000 -0.00044 -0.00044 2.87050 R7 2.58846 -0.00125 0.00000 0.00233 0.00237 2.59083 R8 4.30049 0.00015 0.00000 -0.05532 -0.05534 4.24515 R9 2.02939 0.00004 0.00000 0.00001 0.00001 2.02941 R10 2.86935 -0.00002 0.00000 0.00078 0.00073 2.87009 R11 2.02785 0.00003 0.00000 0.00005 0.00005 2.02789 R12 2.00906 0.00013 0.00000 0.00040 0.00040 2.00947 R13 2.59033 0.00055 0.00000 0.00649 0.00650 2.59683 R14 2.80070 0.00000 0.00000 -0.00237 -0.00237 2.79833 R15 2.00927 0.00003 0.00000 0.00014 0.00014 2.00940 R16 2.79723 0.00014 0.00000 0.00452 0.00453 2.80176 R17 2.03795 0.00037 0.00000 0.00163 0.00163 2.03959 R18 2.04991 -0.00002 0.00000 0.00011 0.00011 2.05002 R19 2.94511 0.00015 0.00000 0.00105 0.00100 2.94610 R20 2.03948 -0.00003 0.00000 -0.00099 -0.00099 2.03849 R21 2.04957 0.00009 0.00000 0.00042 0.00042 2.04999 R22 2.63722 -0.00055 0.00000 0.00040 0.00038 2.63759 R23 2.25455 -0.00375 0.00000 -0.00702 -0.00702 2.24753 R24 2.63950 0.00006 0.00000 -0.00311 -0.00312 2.63637 R25 2.25103 -0.00024 0.00000 0.00124 0.00124 2.25226 A1 2.07777 0.00001 0.00000 -0.00210 -0.00216 2.07561 A2 2.09596 -0.00007 0.00000 0.00216 0.00219 2.09815 A3 2.08154 0.00009 0.00000 0.00140 0.00142 2.08296 A4 1.64180 0.00007 0.00000 0.00144 0.00144 1.64324 A5 2.09562 0.00015 0.00000 0.00001 0.00005 2.09566 A6 2.08546 0.00003 0.00000 0.00341 0.00336 2.08882 A7 1.71283 -0.00010 0.00000 0.00045 0.00045 1.71328 A8 1.72484 -0.00002 0.00000 -0.00519 -0.00518 1.71966 A9 2.02590 -0.00016 0.00000 -0.00206 -0.00206 2.02384 A10 1.63956 0.00001 0.00000 0.01078 0.01082 1.65038 A11 2.09721 0.00001 0.00000 -0.00419 -0.00421 2.09301 A12 2.09082 0.00001 0.00000 -0.00720 -0.00737 2.08345 A13 1.71629 -0.00008 0.00000 -0.00257 -0.00256 1.71373 A14 1.71485 -0.00006 0.00000 0.01079 0.01081 1.72567 A15 2.02255 0.00003 0.00000 0.00360 0.00357 2.02613 A16 2.07695 0.00020 0.00000 -0.00063 -0.00069 2.07626 A17 2.08061 0.00020 0.00000 0.00621 0.00623 2.08685 A18 2.09749 -0.00037 0.00000 -0.00390 -0.00389 2.09361 A19 1.57771 0.00010 0.00000 0.00617 0.00623 1.58394 A20 1.88130 -0.00036 0.00000 -0.01192 -0.01196 1.86934 A21 1.68382 -0.00004 0.00000 -0.00617 -0.00619 1.67763 A22 2.20735 0.00004 0.00000 0.00189 0.00186 2.20921 A23 2.08883 0.00009 0.00000 0.00114 0.00112 2.08994 A24 1.88456 0.00002 0.00000 0.00219 0.00218 1.88674 A25 1.86847 0.00010 0.00000 0.01202 0.01194 1.88041 A26 1.57992 -0.00015 0.00000 -0.00087 -0.00088 1.57904 A27 1.68330 -0.00010 0.00000 0.00383 0.00390 1.68720 A28 2.20696 0.00016 0.00000 0.00297 0.00289 2.20985 A29 1.88778 -0.00028 0.00000 -0.00506 -0.00507 1.88272 A30 2.09129 0.00020 0.00000 -0.00496 -0.00499 2.08629 A31 1.94187 0.00010 0.00000 0.00404 0.00411 1.94598 A32 1.85295 -0.00012 0.00000 -0.00492 -0.00486 1.84809 A33 1.96619 -0.00010 0.00000 -0.00220 -0.00243 1.96376 A34 1.85481 -0.00008 0.00000 -0.00005 -0.00008 1.85473 A35 1.94703 0.00013 0.00000 0.00306 0.00312 1.95016 A36 1.89435 0.00004 0.00000 -0.00036 -0.00031 1.89404 A37 1.96618 -0.00002 0.00000 -0.00110 -0.00127 1.96490 A38 1.94476 -0.00011 0.00000 -0.00034 -0.00028 1.94447 A39 1.84929 -0.00005 0.00000 0.00143 0.00148 1.85077 A40 1.94617 0.00024 0.00000 0.00351 0.00356 1.94973 A41 1.89403 -0.00001 0.00000 -0.00024 -0.00019 1.89383 A42 1.85667 -0.00007 0.00000 -0.00354 -0.00357 1.85310 A43 1.86156 0.00006 0.00000 0.00010 0.00010 1.86166 A44 2.28673 0.00020 0.00000 0.00201 0.00201 2.28873 A45 2.13474 -0.00026 0.00000 -0.00216 -0.00217 2.13257 A46 1.86066 0.00001 0.00000 0.00223 0.00224 1.86290 A47 2.29144 -0.00042 0.00000 -0.00611 -0.00613 2.28530 A48 2.13082 0.00041 0.00000 0.00406 0.00404 2.13485 A49 1.92267 0.00020 0.00000 0.00115 0.00114 1.92381 D1 -1.18229 -0.00010 0.00000 0.00829 0.00829 -1.17400 D2 -2.95972 -0.00006 0.00000 0.00689 0.00688 -2.95283 D3 0.60718 -0.00007 0.00000 0.00378 0.00377 0.61095 D4 1.70587 0.00004 0.00000 0.01501 0.01502 1.72090 D5 -0.07155 0.00008 0.00000 0.01361 0.01361 -0.05794 D6 -2.78784 0.00007 0.00000 0.01050 0.01050 -2.77734 D7 0.00264 -0.00002 0.00000 -0.00425 -0.00425 -0.00161 D8 2.89221 0.00008 0.00000 0.00256 0.00259 2.89480 D9 -2.88764 -0.00014 0.00000 -0.01104 -0.01104 -2.89868 D10 0.00192 -0.00004 0.00000 -0.00422 -0.00420 -0.00228 D11 -1.23944 -0.00017 0.00000 0.01216 0.01212 -1.22732 D12 1.00843 -0.00018 0.00000 0.01360 0.01350 1.02193 D13 2.95034 -0.00026 0.00000 0.01063 0.01062 2.96096 D14 0.87540 -0.00002 0.00000 0.01255 0.01254 0.88795 D15 3.12327 -0.00003 0.00000 0.01399 0.01393 3.13721 D16 -1.21801 -0.00011 0.00000 0.01102 0.01105 -1.20695 D17 2.93725 -0.00021 0.00000 0.00925 0.00925 2.94650 D18 -1.09807 -0.00023 0.00000 0.01069 0.01064 -1.08742 D19 0.84384 -0.00031 0.00000 0.00771 0.00776 0.85160 D20 -0.58241 0.00015 0.00000 0.01900 0.01901 -0.56340 D21 -2.78494 -0.00008 0.00000 0.01544 0.01546 -2.76947 D22 1.48598 0.00009 0.00000 0.01900 0.01900 1.50498 D23 1.15951 0.00023 0.00000 0.01845 0.01842 1.17793 D24 -1.04302 0.00001 0.00000 0.01489 0.01488 -1.02814 D25 -3.05529 0.00018 0.00000 0.01845 0.01842 -3.03687 D26 2.96801 0.00007 0.00000 0.01558 0.01558 2.98359 D27 0.76548 -0.00016 0.00000 0.01203 0.01204 0.77752 D28 -1.24679 0.00001 0.00000 0.01558 0.01558 -1.23122 D29 1.17516 0.00009 0.00000 0.00137 0.00134 1.17650 D30 -1.71192 -0.00010 0.00000 -0.00701 -0.00702 -1.71893 D31 2.95559 0.00001 0.00000 0.00411 0.00407 2.95966 D32 0.06852 -0.00018 0.00000 -0.00427 -0.00429 0.06423 D33 -0.60237 0.00015 0.00000 -0.01632 -0.01626 -0.61863 D34 2.79375 -0.00004 0.00000 -0.02470 -0.02462 2.76912 D35 -1.01189 0.00001 0.00000 0.01558 0.01560 -0.99629 D36 1.23309 0.00015 0.00000 0.02151 0.02151 1.25460 D37 -2.95394 0.00033 0.00000 0.01668 0.01665 -2.93729 D38 -3.12849 0.00001 0.00000 0.01801 0.01804 -3.11044 D39 -0.88350 0.00016 0.00000 0.02395 0.02395 -0.85955 D40 1.21265 0.00033 0.00000 0.01912 0.01909 1.23174 D41 1.09791 0.00002 0.00000 0.01227 0.01232 1.11023 D42 -2.94029 0.00016 0.00000 0.01821 0.01822 -2.92207 D43 -0.84413 0.00033 0.00000 0.01338 0.01336 -0.83077 D44 2.75687 0.00001 0.00000 0.04317 0.04313 2.80000 D45 -1.51561 -0.00009 0.00000 0.04235 0.04234 -1.47328 D46 0.55549 -0.00017 0.00000 0.03757 0.03755 0.59304 D47 1.02228 0.00003 0.00000 0.02570 0.02573 1.04801 D48 3.03298 -0.00007 0.00000 0.02488 0.02494 3.05792 D49 -1.17910 -0.00015 0.00000 0.02010 0.02016 -1.15894 D50 -0.78391 0.00015 0.00000 0.02191 0.02188 -0.76203 D51 1.22679 0.00004 0.00000 0.02110 0.02109 1.24788 D52 -2.98529 -0.00003 0.00000 0.01631 0.01630 -2.96899 D53 0.00203 0.00007 0.00000 -0.01584 -0.01587 -0.01384 D54 -1.80954 0.00010 0.00000 -0.02620 -0.02622 -1.83576 D55 1.79898 -0.00011 0.00000 -0.00862 -0.00864 1.79034 D56 1.82161 -0.00008 0.00000 -0.01661 -0.01664 1.80497 D57 0.01005 -0.00005 0.00000 -0.02697 -0.02699 -0.01695 D58 -2.66462 -0.00026 0.00000 -0.00939 -0.00941 -2.67403 D59 -1.79946 0.00025 0.00000 -0.00490 -0.00492 -1.80438 D60 2.67216 0.00029 0.00000 -0.01526 -0.01527 2.65689 D61 -0.00251 0.00007 0.00000 0.00232 0.00231 -0.00019 D62 -1.86835 0.00027 0.00000 0.01000 0.01004 -1.85832 D63 1.25408 0.00021 0.00000 0.00648 0.00652 1.26060 D64 2.77127 0.00016 0.00000 0.00623 0.00623 2.77750 D65 -0.38948 0.00011 0.00000 0.00271 0.00271 -0.38677 D66 0.07084 -0.00013 0.00000 -0.00475 -0.00476 0.06608 D67 -3.08991 -0.00019 0.00000 -0.00827 -0.00828 -3.09819 D68 1.85929 0.00003 0.00000 0.01404 0.01398 1.87327 D69 -1.25690 -0.00017 0.00000 0.00600 0.00597 -1.25092 D70 -0.06663 0.00003 0.00000 0.00079 0.00081 -0.06581 D71 3.10038 -0.00017 0.00000 -0.00725 -0.00720 3.09318 D72 -2.77768 -0.00017 0.00000 0.01449 0.01444 -2.76325 D73 0.38932 -0.00037 0.00000 0.00645 0.00643 0.39575 D74 0.01801 0.00001 0.00000 -0.03741 -0.03742 -0.01940 D75 2.21978 0.00005 0.00000 -0.03593 -0.03594 2.18384 D76 -2.02399 0.00009 0.00000 -0.03838 -0.03837 -2.06236 D77 -2.18059 -0.00016 0.00000 -0.04355 -0.04353 -2.22411 D78 0.02118 -0.00012 0.00000 -0.04206 -0.04205 -0.02087 D79 2.06059 -0.00008 0.00000 -0.04451 -0.04448 2.01611 D80 2.06476 -0.00016 0.00000 -0.04502 -0.04504 2.01972 D81 -2.01666 -0.00013 0.00000 -0.04353 -0.04357 -2.06023 D82 0.02275 -0.00009 0.00000 -0.04599 -0.04599 -0.02324 D83 -0.11508 0.00014 0.00000 0.00523 0.00525 -0.10983 D84 3.04361 0.00018 0.00000 0.00832 0.00833 3.05195 D85 0.11355 -0.00009 0.00000 -0.00373 -0.00376 0.10978 D86 -3.05058 0.00007 0.00000 0.00322 0.00322 -3.04736 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.070872 0.001800 NO RMS Displacement 0.016552 0.001200 NO Predicted change in Energy=-4.438084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809175 0.737499 -0.164305 2 6 0 -1.502405 0.479101 0.155408 3 6 0 -2.376068 3.059162 0.168661 4 6 0 -3.257425 2.061254 -0.158532 5 1 0 -3.411448 -0.019683 -0.628688 6 1 0 -4.195481 2.304686 -0.619365 7 6 0 -0.679046 1.487854 -1.693359 8 1 0 -1.057253 0.705238 -2.305907 9 6 0 -1.112847 2.791553 -1.669584 10 1 0 -1.881310 3.215294 -2.270067 11 1 0 -2.650020 4.086531 0.017788 12 1 0 -1.091471 -0.499543 -0.009012 13 6 0 -1.313975 2.799001 1.222691 14 1 0 -0.501046 3.504986 1.147696 15 1 0 -1.791891 2.986239 2.178402 16 6 0 -0.803104 1.326182 1.204598 17 1 0 0.269365 1.277074 1.099530 18 1 0 -1.034244 0.869732 2.161174 19 6 0 0.738762 1.466848 -1.266520 20 6 0 0.019226 3.639746 -1.225551 21 8 0 1.071062 2.776683 -0.917179 22 8 0 1.516171 0.571061 -1.178572 23 8 0 0.108393 4.821978 -1.103593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369902 0.000000 3 C 2.385072 2.724000 0.000000 4 C 1.397601 2.383665 1.371009 0.000000 5 H 1.073177 2.123213 3.344707 2.138940 0.000000 6 H 2.141261 3.344501 2.121434 1.073115 2.453056 7 C 2.727359 2.261292 2.969177 3.054917 3.297303 8 H 2.767080 2.511448 3.661109 3.360172 2.980068 9 C 3.059825 2.971496 2.246439 2.723202 3.777575 10 H 3.381514 3.676037 2.493302 2.772017 3.937070 11 H 3.357753 3.788074 1.073917 2.121740 4.225955 12 H 2.122473 1.074079 3.787630 3.357289 2.448786 13 C 2.899857 2.560573 1.518784 2.495805 3.971394 14 H 3.835074 3.338163 2.161707 3.374644 4.904005 15 H 3.402936 3.234508 2.094192 2.909407 4.420213 16 C 2.498952 1.519002 2.559415 2.902093 3.460599 17 H 3.371324 2.160393 3.322751 3.825690 4.268103 18 H 2.928432 2.096393 3.250263 3.426849 3.771669 19 C 3.786117 2.832023 3.781187 4.189328 4.454306 20 C 4.189168 3.769892 2.831667 3.790331 5.051453 21 O 4.447620 3.612763 3.625127 4.452323 5.291103 22 O 4.445790 3.301479 4.811986 5.103761 4.993273 23 O 5.106607 4.800035 3.301318 4.454601 6.004706 6 7 8 9 10 6 H 0.000000 7 C 3.766429 0.000000 8 H 3.905269 1.063364 0.000000 9 C 3.292815 1.374184 2.181905 0.000000 10 H 2.984863 2.182219 2.642108 1.063330 0.000000 11 H 2.443233 3.683190 4.401092 2.624327 2.565979 12 H 4.227423 2.637587 2.593915 3.686363 4.419980 13 C 3.455516 3.259691 4.111052 2.899269 3.562937 14 H 4.267561 3.488854 4.480550 2.969908 3.697316 15 H 3.750901 4.298152 5.084455 3.912288 4.455259 16 C 3.973982 2.905113 3.574046 3.241015 4.099337 17 H 4.893407 2.957049 3.699177 3.445599 4.442553 18 H 4.447910 3.919906 4.470167 4.286523 5.084788 19 C 5.046537 1.480815 2.210440 2.312090 3.305895 20 C 4.462465 2.310209 3.307160 1.482627 2.209798 21 O 5.296031 2.307902 3.278593 2.309933 3.277069 22 O 5.995092 2.434028 2.812721 3.476121 4.441419 23 O 5.009448 3.476244 4.444304 2.436062 2.810874 11 12 13 14 15 11 H 0.000000 12 H 4.843746 0.000000 13 C 2.212360 3.528030 0.000000 14 H 2.496592 4.209850 1.079302 0.000000 15 H 2.572019 4.174452 1.084825 1.731397 0.000000 16 C 3.526917 2.211171 1.559011 2.200379 2.163743 17 H 4.193570 2.497421 2.199636 2.357848 2.886865 18 H 4.189586 2.566690 2.163580 2.873327 2.248094 19 C 4.471692 2.966105 3.490635 3.394049 4.536545 20 C 2.978319 4.455034 2.911729 2.433340 3.910769 21 O 4.054172 4.029265 3.204363 2.695488 4.221734 22 O 5.580946 3.051862 4.328915 4.253070 5.295813 23 O 3.067119 5.563845 3.395168 2.678467 4.213373 16 17 18 19 20 16 C 0.000000 17 H 1.078722 0.000000 18 H 1.084809 1.729859 0.000000 19 C 2.916086 2.419616 3.905020 0.000000 20 C 3.454624 3.324273 4.500298 2.289300 0.000000 21 O 3.180941 2.637927 4.188679 1.395754 1.395109 22 O 3.410094 2.691231 4.212804 1.189342 3.414656 23 O 4.287093 4.176842 5.252102 3.417720 1.191847 21 22 23 21 O 0.000000 22 O 2.265219 0.000000 23 O 2.268196 4.478589 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 -2.292084 -0.726614 -0.641365 2 6 0 -1.357076 -1.369449 0.126199 3 6 0 -1.381034 1.354148 0.085950 4 6 0 -2.303964 0.670770 -0.662956 5 1 0 -2.848061 -1.268793 -1.382067 6 1 0 -2.865947 1.183911 -1.419552 7 6 0 0.389063 -0.690320 -1.139985 8 1 0 0.080042 -1.327790 -1.933006 9 6 0 0.376789 0.683808 -1.141725 10 1 0 0.070093 1.314287 -1.941165 11 1 0 -1.263759 2.413617 -0.044705 12 1 0 -1.214996 -2.429367 0.026024 13 6 0 -0.953247 0.795788 1.432032 14 1 0 -0.012869 1.216464 1.753926 15 1 0 -1.697687 1.135092 2.144441 16 6 0 -0.924790 -0.762858 1.450036 17 1 0 0.036429 -1.140858 1.761188 18 1 0 -1.639852 -1.111848 2.187399 19 6 0 1.446079 -1.139830 -0.205389 20 6 0 1.428120 1.149399 -0.205716 21 8 0 1.972003 0.009459 0.386784 22 8 0 1.829927 -2.229821 0.075885 23 8 0 1.796754 2.248642 0.070460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030864 0.9021474 0.6870491 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 824.5582632481 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004526 -0.001286 -0.005156 Ang= 0.80 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) = -605.603573514 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.001920844 0.001597019 -0.000051275 2 6 0.001652861 0.000119376 -0.000856835 3 6 0.000748913 0.000142273 -0.000556193 4 6 -0.000049753 -0.001141044 0.000103966 5 1 0.000251284 -0.000069141 -0.000079021 6 1 -0.000034467 -0.000413346 -0.000182625 7 6 -0.000691956 -0.000845478 0.001104722 8 1 0.000092126 0.000034918 -0.000093333 9 6 0.000109047 0.000581649 0.000698089 10 1 -0.000034577 -0.000136699 -0.000240714 11 1 0.000148272 0.000124618 0.000215538 12 1 -0.000085681 0.000018922 0.000161106 13 6 -0.000032086 -0.000057452 0.000282368 14 1 -0.000124573 -0.000110770 -0.000247456 15 1 0.000148698 -0.000032279 0.000050224 16 6 -0.000075777 -0.000055358 0.000246302 17 1 0.000105356 0.000084768 -0.000048655 18 1 -0.000124759 -0.000005453 -0.000052613 19 6 -0.002304192 0.002404180 -0.000452148 20 6 -0.000037523 0.001038392 -0.000711634 21 8 -0.000371708 0.000672503 0.000493880 22 8 0.002422429 -0.002690169 0.000075871 23 8 0.000208911 -0.001261430 0.000140435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690169 RMS 0.000802720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003615200 RMS 0.000361456 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 11 12 20 31 32 33 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 --- -0.09711 0.00056 0.00412 0.00669 0.00939 Eigenvalues --- 0.01537 0.01641 0.01836 0.02196 0.02316 Eigenvalues --- 0.02674 0.02824 0.03015 0.03265 0.03562 Eigenvalues --- 0.03760 0.04416 0.04539 0.04701 0.04769 Eigenvalues --- 0.05170 0.05308 0.05602 0.06103 0.06919 Eigenvalues --- 0.07501 0.08550 0.09357 0.09799 0.10315 Eigenvalues --- 0.10557 0.11601 0.11700 0.13143 0.14202 Eigenvalues --- 0.15236 0.17163 0.19878 0.21062 0.23346 Eigenvalues --- 0.24405 0.27361 0.28435 0.29044 0.29578 Eigenvalues --- 0.29729 0.29868 0.29978 0.30113 0.30152 Eigenvalues --- 0.30261 0.30582 0.31006 0.31521 0.32294 Eigenvalues --- 0.32839 0.35290 0.36687 0.38253 0.43438 Eigenvalues --- 0.62030 0.71825 0.93027 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 -0.61050 -0.47901 -0.20000 0.15149 0.13570 D60 R1 D65 D46 D3 1 -0.13314 0.13069 -0.11214 0.11008 0.11003 RFO step: Lambda0=4.828410426D-05 Lambda=-8.22433310D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01109346 RMS(Int)= 0.00006147 Iteration 2 RMS(Cart)= 0.00007433 RMS(Int)= 0.00001550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58874 0.00113 0.00000 0.00045 0.00046 2.58920 R2 2.64108 -0.00125 0.00000 -0.00087 -0.00085 2.64023 R3 2.02801 -0.00006 0.00000 0.00006 0.00006 2.02807 R4 4.27322 -0.00086 0.00000 0.00201 0.00201 4.27524 R5 2.02972 -0.00007 0.00000 -0.00016 -0.00016 2.02955 R6 2.87050 -0.00004 0.00000 -0.00019 -0.00018 2.87032 R7 2.59083 0.00077 0.00000 -0.00202 -0.00201 2.58883 R8 4.24515 -0.00044 0.00000 0.02508 0.02507 4.27023 R9 2.02941 0.00005 0.00000 0.00019 0.00019 2.02960 R10 2.87009 0.00008 0.00000 0.00005 0.00003 2.87012 R11 2.02789 0.00001 0.00000 0.00011 0.00011 2.02800 R12 2.00947 0.00000 0.00000 -0.00010 -0.00010 2.00937 R13 2.59683 0.00026 0.00000 -0.00258 -0.00258 2.59426 R14 2.79833 0.00001 0.00000 0.00109 0.00109 2.79942 R15 2.00940 0.00011 0.00000 0.00008 0.00008 2.00948 R16 2.80176 -0.00015 0.00000 -0.00189 -0.00189 2.79987 R17 2.03959 -0.00015 0.00000 -0.00066 -0.00066 2.03892 R18 2.05002 -0.00003 0.00000 -0.00004 -0.00004 2.04998 R19 2.94610 -0.00015 0.00000 -0.00029 -0.00030 2.94580 R20 2.03849 0.00011 0.00000 0.00067 0.00067 2.03916 R21 2.04999 -0.00002 0.00000 0.00000 0.00000 2.05000 R22 2.63759 0.00038 0.00000 -0.00087 -0.00088 2.63671 R23 2.24753 0.00362 0.00000 0.00307 0.00307 2.25060 R24 2.63637 -0.00037 0.00000 0.00039 0.00039 2.63676 R25 2.25226 -0.00122 0.00000 -0.00124 -0.00124 2.25103 A1 2.07561 0.00006 0.00000 0.00131 0.00128 2.07689 A2 2.09815 -0.00026 0.00000 -0.00293 -0.00292 2.09523 A3 2.08296 0.00018 0.00000 0.00113 0.00114 2.08410 A4 1.64324 -0.00003 0.00000 -0.00044 -0.00045 1.64279 A5 2.09566 0.00006 0.00000 0.00011 0.00013 2.09579 A6 2.08882 -0.00006 0.00000 -0.00175 -0.00177 2.08705 A7 1.71328 0.00003 0.00000 0.00081 0.00082 1.71410 A8 1.71966 0.00008 0.00000 0.00206 0.00205 1.72171 A9 2.02384 -0.00003 0.00000 0.00065 0.00065 2.02450 A10 1.65038 0.00005 0.00000 -0.00591 -0.00590 1.64448 A11 2.09301 0.00007 0.00000 0.00192 0.00191 2.09492 A12 2.08345 0.00000 0.00000 0.00436 0.00431 2.08777 A13 1.71373 0.00000 0.00000 0.00049 0.00050 1.71423 A14 1.72567 -0.00001 0.00000 -0.00481 -0.00481 1.72085 A15 2.02613 -0.00009 0.00000 -0.00188 -0.00189 2.02424 A16 2.07626 -0.00001 0.00000 0.00077 0.00075 2.07700 A17 2.08685 -0.00041 0.00000 -0.00387 -0.00386 2.08298 A18 2.09361 0.00042 0.00000 0.00252 0.00252 2.09613 A19 1.58394 0.00001 0.00000 -0.00432 -0.00430 1.57964 A20 1.86934 0.00013 0.00000 0.00481 0.00477 1.87411 A21 1.67763 0.00001 0.00000 0.00293 0.00293 1.68056 A22 2.20921 -0.00001 0.00000 -0.00013 -0.00014 2.20907 A23 2.08994 0.00004 0.00000 0.00031 0.00031 2.09025 A24 1.88674 -0.00010 0.00000 -0.00145 -0.00144 1.88530 A25 1.88041 -0.00015 0.00000 -0.00529 -0.00533 1.87508 A26 1.57904 0.00011 0.00000 0.00067 0.00068 1.57972 A27 1.68720 0.00008 0.00000 -0.00481 -0.00478 1.68243 A28 2.20985 -0.00009 0.00000 -0.00033 -0.00035 2.20950 A29 1.88272 0.00007 0.00000 0.00206 0.00204 1.88476 A30 2.08629 0.00000 0.00000 0.00272 0.00271 2.08900 A31 1.94598 -0.00011 0.00000 -0.00154 -0.00152 1.94447 A32 1.84809 0.00008 0.00000 0.00204 0.00207 1.85016 A33 1.96376 0.00004 0.00000 0.00110 0.00102 1.96478 A34 1.85473 0.00004 0.00000 -0.00028 -0.00030 1.85444 A35 1.95016 0.00000 0.00000 -0.00112 -0.00110 1.94906 A36 1.89404 -0.00005 0.00000 -0.00006 -0.00003 1.89400 A37 1.96490 -0.00007 0.00000 0.00040 0.00034 1.96525 A38 1.94447 0.00000 0.00000 0.00009 0.00011 1.94458 A39 1.85077 0.00004 0.00000 -0.00135 -0.00133 1.84943 A40 1.94973 0.00000 0.00000 -0.00072 -0.00070 1.94903 A41 1.89383 -0.00001 0.00000 0.00012 0.00015 1.89398 A42 1.85310 0.00004 0.00000 0.00149 0.00148 1.85458 A43 1.86166 -0.00012 0.00000 0.00008 0.00007 1.86173 A44 2.28873 0.00006 0.00000 -0.00043 -0.00043 2.28831 A45 2.13257 0.00006 0.00000 0.00042 0.00042 2.13299 A46 1.86290 0.00005 0.00000 -0.00110 -0.00110 1.86180 A47 2.28530 0.00039 0.00000 0.00274 0.00274 2.28804 A48 2.13485 -0.00044 0.00000 -0.00167 -0.00167 2.13319 A49 1.92381 0.00008 0.00000 -0.00053 -0.00054 1.92327 D1 -1.17400 0.00000 0.00000 -0.00369 -0.00369 -1.17769 D2 -2.95283 -0.00002 0.00000 -0.00440 -0.00440 -2.95724 D3 0.61095 0.00007 0.00000 -0.00190 -0.00191 0.60904 D4 1.72090 -0.00004 0.00000 -0.00577 -0.00577 1.71513 D5 -0.05794 -0.00006 0.00000 -0.00648 -0.00648 -0.06442 D6 -2.77734 0.00003 0.00000 -0.00398 -0.00399 -2.78133 D7 -0.00161 -0.00002 0.00000 0.00289 0.00289 0.00129 D8 2.89480 0.00000 0.00000 0.00059 0.00059 2.89539 D9 -2.89868 0.00008 0.00000 0.00554 0.00554 -2.89314 D10 -0.00228 0.00010 0.00000 0.00323 0.00324 0.00096 D11 -1.22732 -0.00005 0.00000 -0.01087 -0.01089 -1.23821 D12 1.02193 -0.00002 0.00000 -0.01150 -0.01153 1.01041 D13 2.96096 -0.00010 0.00000 -0.01084 -0.01085 2.95011 D14 0.88795 0.00000 0.00000 -0.01071 -0.01071 0.87723 D15 3.13721 0.00003 0.00000 -0.01134 -0.01135 3.12585 D16 -1.20695 -0.00004 0.00000 -0.01068 -0.01068 -1.21763 D17 2.94650 0.00000 0.00000 -0.00933 -0.00933 2.93717 D18 -1.08742 0.00003 0.00000 -0.00996 -0.00997 -1.09740 D19 0.85160 -0.00005 0.00000 -0.00931 -0.00929 0.84231 D20 -0.56340 -0.00001 0.00000 -0.01131 -0.01131 -0.57471 D21 -2.76947 0.00004 0.00000 -0.01074 -0.01073 -2.78020 D22 1.50498 -0.00003 0.00000 -0.01178 -0.01178 1.49320 D23 1.17793 -0.00001 0.00000 -0.01102 -0.01104 1.16689 D24 -1.02814 0.00004 0.00000 -0.01045 -0.01046 -1.03860 D25 -3.03687 -0.00003 0.00000 -0.01150 -0.01151 -3.04838 D26 2.98359 0.00006 0.00000 -0.00881 -0.00882 2.97477 D27 0.77752 0.00011 0.00000 -0.00824 -0.00824 0.76928 D28 -1.23122 0.00004 0.00000 -0.00929 -0.00929 -1.24051 D29 1.17650 0.00000 0.00000 0.00049 0.00048 1.17698 D30 -1.71893 0.00010 0.00000 0.00372 0.00371 -1.71522 D31 2.95966 0.00005 0.00000 -0.00212 -0.00213 2.95753 D32 0.06423 0.00015 0.00000 0.00112 0.00111 0.06534 D33 -0.61863 -0.00001 0.00000 0.00871 0.00873 -0.60990 D34 2.76912 0.00008 0.00000 0.01194 0.01196 2.78109 D35 -0.99629 0.00003 0.00000 -0.01226 -0.01225 -1.00854 D36 1.25460 -0.00006 0.00000 -0.01377 -0.01377 1.24084 D37 -2.93729 -0.00004 0.00000 -0.01130 -0.01131 -2.94860 D38 -3.11044 -0.00006 0.00000 -0.01304 -0.01303 -3.12348 D39 -0.85955 -0.00015 0.00000 -0.01455 -0.01455 -0.87410 D40 1.23174 -0.00013 0.00000 -0.01208 -0.01209 1.21965 D41 1.11023 0.00004 0.00000 -0.01002 -0.01001 1.10022 D42 -2.92207 -0.00006 0.00000 -0.01152 -0.01153 -2.93359 D43 -0.83077 -0.00003 0.00000 -0.00905 -0.00907 -0.83984 D44 2.80000 0.00000 0.00000 -0.02339 -0.02341 2.77659 D45 -1.47328 0.00004 0.00000 -0.02333 -0.02334 -1.49662 D46 0.59304 0.00005 0.00000 -0.02152 -0.02152 0.57152 D47 1.04801 -0.00006 0.00000 -0.01469 -0.01468 1.03334 D48 3.05792 -0.00001 0.00000 -0.01463 -0.01461 3.04331 D49 -1.15894 -0.00001 0.00000 -0.01282 -0.01279 -1.17174 D50 -0.76203 -0.00002 0.00000 -0.01212 -0.01213 -0.77416 D51 1.24788 0.00002 0.00000 -0.01206 -0.01206 1.23582 D52 -2.96899 0.00003 0.00000 -0.01025 -0.01025 -2.97923 D53 -0.01384 -0.00009 0.00000 0.01288 0.01286 -0.00098 D54 -1.83576 -0.00005 0.00000 0.01664 0.01664 -1.81913 D55 1.79034 -0.00003 0.00000 0.00614 0.00614 1.79648 D56 1.80497 0.00004 0.00000 0.01106 0.01104 1.81601 D57 -0.01695 0.00007 0.00000 0.01482 0.01482 -0.00213 D58 -2.67403 0.00010 0.00000 0.00432 0.00432 -2.66971 D59 -1.80438 -0.00012 0.00000 0.00822 0.00821 -1.79617 D60 2.65689 -0.00008 0.00000 0.01198 0.01198 2.66887 D61 -0.00019 -0.00006 0.00000 0.00149 0.00148 0.00129 D62 -1.85832 0.00003 0.00000 -0.00272 -0.00269 -1.86100 D63 1.26060 0.00002 0.00000 0.00077 0.00080 1.26139 D64 2.77750 0.00000 0.00000 0.00055 0.00055 2.77805 D65 -0.38677 -0.00001 0.00000 0.00404 0.00404 -0.38274 D66 0.06608 0.00015 0.00000 0.00326 0.00326 0.06933 D67 -3.09819 0.00014 0.00000 0.00675 0.00674 -3.09145 D68 1.87327 -0.00019 0.00000 -0.01273 -0.01276 1.86051 D69 -1.25092 0.00000 0.00000 -0.01073 -0.01075 -1.26167 D70 -0.06581 -0.00008 0.00000 -0.00566 -0.00565 -0.07147 D71 3.09318 0.00011 0.00000 -0.00366 -0.00364 3.08954 D72 -2.76325 -0.00002 0.00000 -0.01430 -0.01431 -2.77756 D73 0.39575 0.00017 0.00000 -0.01229 -0.01230 0.38344 D74 -0.01940 0.00002 0.00000 0.02186 0.02185 0.00245 D75 2.18384 -0.00004 0.00000 0.02172 0.02171 2.20555 D76 -2.06236 0.00001 0.00000 0.02320 0.02320 -2.03916 D77 -2.22411 0.00013 0.00000 0.02396 0.02396 -2.20015 D78 -0.02087 0.00007 0.00000 0.02382 0.02382 0.00295 D79 2.01611 0.00012 0.00000 0.02530 0.02531 2.04143 D80 2.01972 0.00011 0.00000 0.02498 0.02498 2.04469 D81 -2.06023 0.00005 0.00000 0.02485 0.02484 -2.03539 D82 -0.02324 0.00010 0.00000 0.02633 0.02633 0.00309 D83 -0.10983 -0.00021 0.00000 -0.00698 -0.00697 -0.11680 D84 3.05195 -0.00021 0.00000 -0.01007 -0.01006 3.04189 D85 0.10978 0.00018 0.00000 0.00780 0.00779 0.11757 D86 -3.04736 0.00002 0.00000 0.00607 0.00605 -3.04131 Item Value Threshold Converged? Maximum Force 0.003615 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.045255 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-1.754354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811401 0.740256 -0.167868 2 6 0 -1.506051 0.476009 0.153904 3 6 0 -2.376133 3.058881 0.177653 4 6 0 -3.257496 2.064213 -0.154900 5 1 0 -3.411450 -0.013431 -0.640807 6 1 0 -4.194618 2.308015 -0.617568 7 6 0 -0.675524 1.488484 -1.690921 8 1 0 -1.047030 0.701355 -2.301691 9 6 0 -1.113672 2.789434 -1.677035 10 1 0 -1.888333 3.203881 -2.276110 11 1 0 -2.646653 4.087886 0.031070 12 1 0 -1.098421 -0.503647 -0.012146 13 6 0 -1.305149 2.794728 1.221670 14 1 0 -0.485918 3.490905 1.130388 15 1 0 -1.767943 2.994764 2.182193 16 6 0 -0.808977 1.317003 1.209315 17 1 0 0.264307 1.257817 1.114649 18 1 0 -1.055254 0.862901 2.163230 19 6 0 0.741210 1.477432 -1.258183 20 6 0 0.011720 3.646606 -1.236617 21 8 0 1.064324 2.789999 -0.912353 22 8 0 1.525173 0.585545 -1.166876 23 8 0 0.098059 4.829438 -1.125286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370147 0.000000 3 C 2.384296 2.725589 0.000000 4 C 1.397151 2.384389 1.369947 0.000000 5 H 1.073208 2.121713 3.343780 2.139256 0.000000 6 H 2.138547 3.343622 2.122042 1.073173 2.450103 7 C 2.727913 2.262357 2.974859 3.058987 3.292990 8 H 2.769065 2.508273 3.670367 3.369311 2.976566 9 C 3.059248 2.976279 2.259707 2.727419 3.769563 10 H 3.371378 3.673200 2.505979 2.770015 3.917296 11 H 3.357580 3.789686 1.074020 2.122019 4.225771 12 H 2.122698 1.073993 3.789483 3.357959 2.446555 13 C 2.901804 2.560652 1.518800 2.498049 3.973799 14 H 3.828761 3.329232 2.160385 3.371803 4.896554 15 H 3.419707 3.244483 2.095754 2.923473 4.440685 16 C 2.497794 1.518906 2.560165 2.900802 3.459172 17 H 3.372343 2.160653 3.330723 3.829507 4.267188 18 H 2.921149 2.095302 3.241846 3.415661 3.765931 19 C 3.788570 2.836727 3.778947 4.189414 4.455157 20 C 4.190359 3.780194 2.836798 3.789703 5.046678 21 O 4.447128 3.619154 3.618999 4.447316 5.288243 22 O 4.452845 3.308289 4.810961 5.107296 5.000577 23 O 5.109111 4.812675 3.309705 4.455094 6.000397 6 7 8 9 10 6 H 0.000000 7 C 3.769315 0.000000 8 H 3.914708 1.063310 0.000000 9 C 3.293396 1.372821 2.180530 0.000000 10 H 2.978639 2.180812 2.640281 1.063371 0.000000 11 H 2.446399 3.688833 4.412387 2.636973 2.584491 12 H 4.225921 2.639264 2.587796 3.690050 4.415344 13 C 3.459583 3.253595 4.106447 2.905026 3.569590 14 H 4.267205 3.464884 4.458206 2.961040 3.695048 15 H 3.768161 4.296890 5.087696 3.919677 4.464828 16 C 3.972678 2.908364 3.572514 3.254521 4.107738 17 H 4.897499 2.967779 3.701437 3.469607 4.462989 18 H 4.435853 3.923012 4.467850 4.296810 5.087430 19 C 5.046053 1.481391 2.211110 2.310276 3.306252 20 C 4.457390 2.310018 3.306030 1.481627 2.210600 21 O 5.289203 2.308068 3.278797 2.308334 3.278615 22 O 5.998721 2.435773 2.813796 3.475759 4.442760 23 O 5.004241 3.475679 4.442547 2.436049 2.812931 11 12 13 14 15 11 H 0.000000 12 H 4.845727 0.000000 13 C 2.211203 3.527650 0.000000 14 H 2.496731 4.199642 1.078951 0.000000 15 H 2.567952 4.183571 1.084803 1.730906 0.000000 16 C 3.527480 2.211450 1.558849 2.199192 2.163560 17 H 4.202038 2.495887 2.199259 2.355794 2.878658 18 H 4.180812 2.569353 2.163547 2.880505 2.247916 19 C 4.467019 2.976832 3.474554 3.356365 4.520435 20 C 2.978037 4.467252 2.915993 2.423758 3.909010 21 O 4.043007 4.041775 3.188805 2.658441 4.199985 22 O 5.577240 3.066429 4.312350 4.214621 5.278751 23 O 3.069284 5.577853 3.408407 2.687149 4.217512 16 17 18 19 20 16 C 0.000000 17 H 1.079074 0.000000 18 H 1.084811 1.731104 0.000000 19 C 2.918452 2.430226 3.912927 0.000000 20 C 3.476086 3.361334 4.521770 2.288654 0.000000 21 O 3.190681 2.663897 4.203037 1.395289 1.395313 22 O 3.410215 2.692042 4.221982 1.190965 3.415480 23 O 4.313963 4.219173 5.279951 3.415735 1.191193 21 22 23 21 O 0.000000 22 O 2.266447 0.000000 23 O 2.266786 4.477613 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 -2.298099 -0.697288 -0.655073 2 6 0 -1.374287 -1.362002 0.107836 3 6 0 -1.371674 1.363586 0.106111 4 6 0 -2.297163 0.699862 -0.655268 5 1 0 -2.851987 -1.224027 -1.408419 6 1 0 -2.851396 1.226076 -1.408677 7 6 0 0.385889 -0.686222 -1.142508 8 1 0 0.075439 -1.319069 -1.938595 9 6 0 0.386518 0.686599 -1.141578 10 1 0 0.078424 1.321210 -1.937256 11 1 0 -1.242069 2.423594 -0.008360 12 1 0 -1.245014 -2.422131 -0.005632 13 6 0 -0.940678 0.780905 1.440831 14 1 0 0.012442 1.177597 1.754411 15 1 0 -1.667734 1.127730 2.167398 16 6 0 -0.944074 -0.777940 1.442326 17 1 0 0.006503 -1.178183 1.759517 18 1 0 -1.674882 -1.120175 2.167315 19 6 0 1.436826 -1.145599 -0.204946 20 6 0 1.439437 1.143054 -0.204439 21 8 0 1.967487 -0.002023 0.392939 22 8 0 1.815044 -2.240440 0.071951 23 8 0 1.820483 2.237169 0.072428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024161 0.9005638 0.6864814 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 824.2643847222 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003737 0.000552 0.004099 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) = -605.603589646 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000336384 -0.000517032 0.000051336 2 6 -0.000115917 0.000135565 -0.000050941 3 6 -0.000023058 0.000197597 0.000069563 4 6 -0.000254562 0.000159455 -0.000066921 5 1 -0.000035112 0.000072477 0.000018192 6 1 0.000030835 0.000074811 0.000003144 7 6 -0.000016456 -0.000266978 0.000076814 8 1 0.000038842 -0.000057359 0.000059904 9 6 0.000016837 0.000331725 -0.000107905 10 1 -0.000011369 -0.000040015 0.000037465 11 1 0.000044778 -0.000007996 0.000001495 12 1 -0.000020954 0.000022727 -0.000010467 13 6 -0.000003366 -0.000047083 0.000013042 14 1 -0.000002659 0.000005101 0.000021375 15 1 -0.000010073 -0.000004223 -0.000034872 16 6 0.000054943 -0.000055994 -0.000032674 17 1 -0.000026994 0.000008656 -0.000056707 18 1 0.000029376 0.000003331 -0.000012838 19 6 -0.000197059 0.000101074 -0.000139573 20 6 -0.000077337 0.000163543 -0.000055936 21 8 0.000037700 0.000127227 0.000110977 22 8 0.000232285 -0.000347882 0.000074139 23 8 -0.000027064 -0.000058729 0.000031387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517032 RMS 0.000127435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419108 RMS 0.000063323 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 11 12 20 21 31 32 33 34 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 --- -0.09886 0.00041 0.00335 0.00712 0.01041 Eigenvalues --- 0.01556 0.01670 0.01849 0.02175 0.02309 Eigenvalues --- 0.02676 0.02843 0.03007 0.03267 0.03565 Eigenvalues --- 0.03758 0.04415 0.04538 0.04721 0.04771 Eigenvalues --- 0.05175 0.05307 0.05605 0.06107 0.06912 Eigenvalues --- 0.07572 0.08560 0.09358 0.09799 0.10329 Eigenvalues --- 0.10559 0.11605 0.11714 0.13142 0.14257 Eigenvalues --- 0.15236 0.17169 0.19861 0.21058 0.23402 Eigenvalues --- 0.24424 0.27429 0.28447 0.29045 0.29586 Eigenvalues --- 0.29732 0.29874 0.29979 0.30113 0.30152 Eigenvalues --- 0.30269 0.30587 0.31014 0.31524 0.32375 Eigenvalues --- 0.32860 0.35321 0.36685 0.38265 0.43465 Eigenvalues --- 0.62154 0.71848 0.93158 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 -0.60886 -0.50000 -0.20017 0.15011 0.13062 R1 D60 D65 D3 D46 1 0.13035 -0.12583 -0.11784 0.11308 0.10509 RFO step: Lambda0=1.522471361D-08 Lambda=-9.80643609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299060 RMS(Int)= 0.00006124 Iteration 2 RMS(Cart)= 0.00008331 RMS(Int)= 0.00002288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58920 -0.00014 0.00000 -0.00206 -0.00205 2.58715 R2 2.64023 0.00038 0.00000 0.00453 0.00456 2.64479 R3 2.02807 -0.00004 0.00000 -0.00037 -0.00037 2.02770 R4 4.27524 -0.00011 0.00000 -0.00530 -0.00530 4.26994 R5 2.02955 -0.00003 0.00000 -0.00009 -0.00009 2.02947 R6 2.87032 -0.00005 0.00000 0.00027 0.00027 2.87059 R7 2.58883 0.00011 0.00000 -0.00041 -0.00039 2.58843 R8 4.27023 0.00002 0.00000 0.01474 0.01474 4.28496 R9 2.02960 -0.00002 0.00000 -0.00023 -0.00023 2.02937 R10 2.87012 0.00001 0.00000 -0.00020 -0.00021 2.86991 R11 2.02800 -0.00001 0.00000 -0.00023 -0.00023 2.02777 R12 2.00937 -0.00001 0.00000 -0.00006 -0.00006 2.00931 R13 2.59426 0.00030 0.00000 -0.00134 -0.00134 2.59291 R14 2.79942 0.00002 0.00000 0.00071 0.00071 2.80013 R15 2.00948 -0.00003 0.00000 -0.00047 -0.00047 2.00901 R16 2.79987 -0.00003 0.00000 -0.00116 -0.00116 2.79871 R17 2.03892 0.00000 0.00000 -0.00029 -0.00029 2.03863 R18 2.04998 -0.00003 0.00000 -0.00023 -0.00023 2.04975 R19 2.94580 0.00005 0.00000 0.00016 0.00014 2.94594 R20 2.03916 -0.00002 0.00000 -0.00026 -0.00026 2.03890 R21 2.05000 -0.00002 0.00000 -0.00027 -0.00027 2.04973 R22 2.63671 0.00022 0.00000 0.00226 0.00225 2.63896 R23 2.25060 0.00042 0.00000 0.00178 0.00178 2.25238 R24 2.63676 0.00011 0.00000 0.00101 0.00100 2.63776 R25 2.25103 -0.00006 0.00000 -0.00062 -0.00062 2.25041 A1 2.07689 -0.00001 0.00000 -0.00029 -0.00031 2.07659 A2 2.09523 0.00007 0.00000 0.00327 0.00328 2.09852 A3 2.08410 -0.00006 0.00000 -0.00317 -0.00316 2.08094 A4 1.64279 0.00007 0.00000 0.00501 0.00497 1.64776 A5 2.09579 -0.00003 0.00000 -0.00051 -0.00050 2.09529 A6 2.08705 0.00003 0.00000 -0.00023 -0.00022 2.08683 A7 1.71410 -0.00002 0.00000 -0.00103 -0.00100 1.71310 A8 1.72171 -0.00007 0.00000 -0.00270 -0.00271 1.71900 A9 2.02450 0.00000 0.00000 0.00015 0.00014 2.02463 A10 1.64448 0.00003 0.00000 -0.00559 -0.00562 1.63886 A11 2.09492 0.00002 0.00000 0.00127 0.00127 2.09619 A12 2.08777 -0.00003 0.00000 0.00112 0.00112 2.08888 A13 1.71423 0.00001 0.00000 -0.00026 -0.00022 1.71401 A14 1.72085 -0.00006 0.00000 0.00099 0.00097 1.72183 A15 2.02424 0.00002 0.00000 -0.00031 -0.00032 2.02391 A16 2.07700 -0.00005 0.00000 -0.00017 -0.00018 2.07682 A17 2.08298 0.00010 0.00000 0.00247 0.00247 2.08546 A18 2.09613 -0.00005 0.00000 -0.00235 -0.00235 2.09378 A19 1.57964 -0.00003 0.00000 -0.00536 -0.00531 1.57433 A20 1.87411 0.00003 0.00000 0.00440 0.00430 1.87842 A21 1.68056 -0.00003 0.00000 0.00740 0.00743 1.68799 A22 2.20907 0.00004 0.00000 0.00001 0.00000 2.20907 A23 2.09025 -0.00002 0.00000 -0.00170 -0.00171 2.08855 A24 1.88530 -0.00001 0.00000 -0.00089 -0.00088 1.88442 A25 1.87508 -0.00004 0.00000 -0.00419 -0.00428 1.87080 A26 1.57972 0.00003 0.00000 0.00385 0.00390 1.58362 A27 1.68243 -0.00004 0.00000 -0.00960 -0.00955 1.67287 A28 2.20950 0.00000 0.00000 -0.00059 -0.00061 2.20889 A29 1.88476 0.00003 0.00000 0.00220 0.00219 1.88695 A30 2.08900 0.00000 0.00000 0.00264 0.00262 2.09162 A31 1.94447 -0.00002 0.00000 0.00021 0.00021 1.94468 A32 1.85016 -0.00001 0.00000 -0.00050 -0.00050 1.84966 A33 1.96478 0.00003 0.00000 0.00098 0.00097 1.96575 A34 1.85444 0.00000 0.00000 -0.00002 -0.00002 1.85441 A35 1.94906 0.00000 0.00000 -0.00098 -0.00099 1.94807 A36 1.89400 0.00000 0.00000 0.00029 0.00031 1.89431 A37 1.96525 0.00005 0.00000 -0.00020 -0.00021 1.96504 A38 1.94458 -0.00003 0.00000 -0.00079 -0.00078 1.94380 A39 1.84943 -0.00002 0.00000 0.00107 0.00108 1.85051 A40 1.94903 -0.00001 0.00000 -0.00024 -0.00025 1.94877 A41 1.89398 -0.00001 0.00000 0.00010 0.00012 1.89410 A42 1.85458 0.00001 0.00000 0.00018 0.00018 1.85475 A43 1.86173 -0.00005 0.00000 -0.00024 -0.00024 1.86149 A44 2.28831 -0.00002 0.00000 -0.00016 -0.00016 2.28814 A45 2.13299 0.00007 0.00000 0.00038 0.00038 2.13337 A46 1.86180 -0.00002 0.00000 -0.00097 -0.00096 1.86084 A47 2.28804 0.00000 0.00000 -0.00035 -0.00035 2.28769 A48 2.13319 0.00002 0.00000 0.00129 0.00128 2.13447 A49 1.92327 0.00005 0.00000 -0.00044 -0.00044 1.92283 D1 -1.17769 0.00001 0.00000 0.00100 0.00103 -1.17666 D2 -2.95724 0.00000 0.00000 -0.00073 -0.00072 -2.95796 D3 0.60904 -0.00001 0.00000 0.00079 0.00080 0.60984 D4 1.71513 0.00001 0.00000 -0.00028 -0.00027 1.71486 D5 -0.06442 -0.00001 0.00000 -0.00202 -0.00202 -0.06644 D6 -2.78133 -0.00002 0.00000 -0.00049 -0.00050 -2.78183 D7 0.00129 -0.00001 0.00000 0.00053 0.00053 0.00181 D8 2.89539 -0.00002 0.00000 -0.00007 -0.00008 2.89530 D9 -2.89314 -0.00002 0.00000 0.00088 0.00089 -2.89226 D10 0.00096 -0.00003 0.00000 0.00028 0.00027 0.00123 D11 -1.23821 -0.00001 0.00000 -0.01827 -0.01828 -1.25650 D12 1.01041 0.00003 0.00000 -0.01929 -0.01933 0.99107 D13 2.95011 0.00002 0.00000 -0.01639 -0.01639 2.93372 D14 0.87723 -0.00003 0.00000 -0.01791 -0.01791 0.85932 D15 3.12585 0.00001 0.00000 -0.01892 -0.01896 3.10689 D16 -1.21763 0.00000 0.00000 -0.01603 -0.01601 -1.23364 D17 2.93717 -0.00004 0.00000 -0.01867 -0.01867 2.91850 D18 -1.09740 0.00000 0.00000 -0.01968 -0.01972 -1.11712 D19 0.84231 -0.00002 0.00000 -0.01679 -0.01678 0.82553 D20 -0.57471 0.00000 0.00000 -0.00592 -0.00592 -0.58063 D21 -2.78020 -0.00001 0.00000 -0.00480 -0.00479 -2.78499 D22 1.49320 0.00000 0.00000 -0.00523 -0.00521 1.48798 D23 1.16689 0.00005 0.00000 -0.00170 -0.00175 1.16514 D24 -1.03860 0.00004 0.00000 -0.00059 -0.00062 -1.03922 D25 -3.04838 0.00005 0.00000 -0.00102 -0.00105 -3.04943 D26 2.97477 0.00000 0.00000 -0.00430 -0.00432 2.97045 D27 0.76928 -0.00001 0.00000 -0.00318 -0.00318 0.76610 D28 -1.24051 0.00000 0.00000 -0.00361 -0.00361 -1.24412 D29 1.17698 -0.00002 0.00000 0.00129 0.00125 1.17822 D30 -1.71522 -0.00003 0.00000 0.00119 0.00116 -1.71405 D31 2.95753 0.00001 0.00000 -0.00215 -0.00217 2.95536 D32 0.06534 0.00000 0.00000 -0.00225 -0.00225 0.06308 D33 -0.60990 0.00004 0.00000 0.00326 0.00326 -0.60665 D34 2.78109 0.00002 0.00000 0.00316 0.00317 2.78426 D35 -1.00854 0.00001 0.00000 -0.02000 -0.01995 -1.02849 D36 1.24084 0.00001 0.00000 -0.02016 -0.02015 1.22068 D37 -2.94860 0.00001 0.00000 -0.01770 -0.01771 -2.96631 D38 -3.12348 -0.00002 0.00000 -0.02006 -0.02002 3.13969 D39 -0.87410 -0.00002 0.00000 -0.02022 -0.02022 -0.89433 D40 1.21965 -0.00002 0.00000 -0.01776 -0.01778 1.20187 D41 1.10022 -0.00003 0.00000 -0.01991 -0.01987 1.08035 D42 -2.93359 -0.00003 0.00000 -0.02007 -0.02007 -2.95366 D43 -0.83984 -0.00003 0.00000 -0.01761 -0.01763 -0.85747 D44 2.77659 -0.00001 0.00000 -0.00818 -0.00819 2.76840 D45 -1.49662 -0.00002 0.00000 -0.00839 -0.00840 -1.50502 D46 0.57152 -0.00001 0.00000 -0.00781 -0.00781 0.56371 D47 1.03334 0.00000 0.00000 -0.00247 -0.00244 1.03089 D48 3.04331 -0.00001 0.00000 -0.00268 -0.00265 3.04066 D49 -1.17174 0.00000 0.00000 -0.00210 -0.00205 -1.17379 D50 -0.77416 0.00002 0.00000 -0.00262 -0.00263 -0.77679 D51 1.23582 0.00001 0.00000 -0.00283 -0.00283 1.23298 D52 -2.97923 0.00002 0.00000 -0.00226 -0.00224 -2.98147 D53 -0.00098 0.00001 0.00000 0.02195 0.02195 0.02096 D54 -1.81913 0.00001 0.00000 0.02061 0.02063 -1.79850 D55 1.79648 -0.00004 0.00000 0.01034 0.01035 1.80683 D56 1.81601 0.00002 0.00000 0.01847 0.01844 1.83445 D57 -0.00213 0.00001 0.00000 0.01712 0.01712 0.01499 D58 -2.66971 -0.00004 0.00000 0.00686 0.00684 -2.66287 D59 -1.79617 0.00004 0.00000 0.01221 0.01219 -1.78398 D60 2.66887 0.00003 0.00000 0.01086 0.01087 2.67974 D61 0.00129 -0.00002 0.00000 0.00060 0.00060 0.00189 D62 -1.86100 0.00000 0.00000 -0.00639 -0.00632 -1.86733 D63 1.26139 -0.00005 0.00000 -0.00786 -0.00780 1.25359 D64 2.77805 0.00006 0.00000 -0.00421 -0.00420 2.77385 D65 -0.38274 0.00001 0.00000 -0.00568 -0.00568 -0.38842 D66 0.06933 0.00002 0.00000 0.00102 0.00101 0.07035 D67 -3.09145 -0.00003 0.00000 -0.00045 -0.00047 -3.09192 D68 1.86051 -0.00004 0.00000 -0.00975 -0.00982 1.85069 D69 -1.26167 0.00000 0.00000 -0.00814 -0.00819 -1.26987 D70 -0.07147 0.00001 0.00000 -0.00203 -0.00202 -0.07348 D71 3.08954 0.00005 0.00000 -0.00042 -0.00039 3.08915 D72 -2.77756 -0.00004 0.00000 -0.01043 -0.01045 -2.78801 D73 0.38344 0.00000 0.00000 -0.00882 -0.00882 0.37462 D74 0.00245 -0.00002 0.00000 0.00844 0.00844 0.01089 D75 2.20555 -0.00003 0.00000 0.00703 0.00702 2.21257 D76 -2.03916 -0.00002 0.00000 0.00717 0.00716 -2.03200 D77 -2.20015 -0.00002 0.00000 0.00817 0.00818 -2.19197 D78 0.00295 -0.00002 0.00000 0.00676 0.00676 0.00971 D79 2.04143 -0.00001 0.00000 0.00690 0.00690 2.04833 D80 2.04469 -0.00002 0.00000 0.00858 0.00859 2.05328 D81 -2.03539 -0.00002 0.00000 0.00717 0.00717 -2.02822 D82 0.00309 -0.00001 0.00000 0.00731 0.00731 0.01040 D83 -0.11680 -0.00002 0.00000 -0.00234 -0.00232 -0.11911 D84 3.04189 0.00003 0.00000 -0.00102 -0.00099 3.04090 D85 0.11757 0.00001 0.00000 0.00263 0.00261 0.12018 D86 -3.04131 -0.00003 0.00000 0.00117 0.00114 -3.04017 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.048302 0.001800 NO RMS Displacement 0.012994 0.001200 NO Predicted change in Energy=-4.954990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816046 0.743409 -0.170183 2 6 0 -1.512784 0.472348 0.149756 3 6 0 -2.370102 3.060639 0.183267 4 6 0 -3.256568 2.071711 -0.151972 5 1 0 -3.421941 -0.003060 -0.646662 6 1 0 -4.192246 2.324249 -0.612592 7 6 0 -0.669038 1.486044 -1.684936 8 1 0 -1.028725 0.691963 -2.293724 9 6 0 -1.115849 2.783367 -1.685301 10 1 0 -1.896604 3.184066 -2.285377 11 1 0 -2.633664 4.091698 0.039356 12 1 0 -1.110302 -0.508807 -0.019669 13 6 0 -1.296236 2.787650 1.221877 14 1 0 -0.471294 3.476190 1.126043 15 1 0 -1.752607 2.992817 2.184251 16 6 0 -0.812015 1.305892 1.208830 17 1 0 0.260805 1.238385 1.116042 18 1 0 -1.063738 0.852698 2.161593 19 6 0 0.746013 1.490042 -1.245340 20 6 0 -0.000506 3.654637 -1.249061 21 8 0 1.056991 2.809308 -0.909209 22 8 0 1.536688 0.604232 -1.141315 23 8 0 0.074536 4.838998 -1.149962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369061 0.000000 3 C 2.386074 2.726788 0.000000 4 C 1.399563 2.385327 1.369740 0.000000 5 H 1.073013 2.122540 3.343860 2.139331 0.000000 6 H 2.142127 3.345180 2.120346 1.073051 2.451713 7 C 2.730500 2.259554 2.977104 3.064032 3.297562 8 H 2.776074 2.500627 3.680408 3.384389 2.987197 9 C 3.057398 2.977549 2.267505 2.727678 3.763111 10 H 3.358010 3.664780 2.516672 2.763739 3.894844 11 H 3.359794 3.790549 1.073899 2.122491 4.225996 12 H 2.121382 1.073947 3.790677 3.359023 2.447974 13 C 2.902856 2.560656 1.518691 2.498586 3.974685 14 H 3.827029 3.325794 2.160320 3.370999 4.894280 15 H 3.425507 3.247992 2.095194 2.927161 4.447024 16 C 2.496838 1.519049 2.560967 2.900707 3.459468 17 H 3.371407 2.160125 3.333519 3.830693 4.267427 18 H 2.918853 2.096138 3.239655 3.412781 3.765599 19 C 3.794955 2.843265 3.770659 4.189803 4.467617 20 C 4.191240 3.790862 2.831851 3.783014 5.044585 21 O 4.451350 3.631327 3.605779 4.441199 5.295203 22 O 4.461924 3.314142 4.801194 5.109560 5.020108 23 O 5.107767 4.824571 3.303985 4.444111 5.993679 6 7 8 9 10 6 H 0.000000 7 C 3.776970 0.000000 8 H 3.936804 1.063279 0.000000 9 C 3.290245 1.372110 2.179848 0.000000 10 H 2.967738 2.179616 2.638913 1.063123 0.000000 11 H 2.445014 3.690849 4.424623 2.643848 2.602198 12 H 4.228019 2.635766 2.572903 3.689549 4.403297 13 C 3.459319 3.246092 4.101574 2.912772 3.580282 14 H 4.265595 3.449838 4.444935 2.966329 3.708724 15 H 3.771094 4.291281 5.086274 3.927182 4.476035 16 C 3.972479 2.902892 3.562549 3.263623 4.112585 17 H 4.898667 2.961659 3.686186 3.482767 4.473225 18 H 4.432733 3.918252 4.458352 4.304508 5.089645 19 C 5.048036 1.481766 2.210370 2.309282 3.306784 20 C 4.443614 2.310782 3.305449 1.481015 2.211464 21 O 5.279939 2.309103 3.278756 2.307428 3.279940 22 O 6.004889 2.436872 2.813732 3.475702 4.444313 23 O 4.981783 3.475831 4.441090 2.435000 2.813070 11 12 13 14 15 11 H 0.000000 12 H 4.846521 0.000000 13 C 2.210794 3.527412 0.000000 14 H 2.497115 4.195377 1.078795 0.000000 15 H 2.566004 4.187027 1.084681 1.730669 0.000000 16 C 3.528001 2.211632 1.558925 2.198439 2.163764 17 H 4.204593 2.494485 2.199045 2.354536 2.876270 18 H 4.178478 2.571725 2.163599 2.882024 2.248369 19 C 4.454354 2.990580 3.455680 3.324165 4.501502 20 C 2.963875 4.480772 2.921663 2.427880 3.910945 21 O 4.020601 4.061813 3.174850 2.631091 4.182943 22 O 5.563114 3.082775 4.286893 4.173853 5.252066 23 O 3.050783 5.592891 3.422377 2.708390 4.226560 16 17 18 19 20 16 C 0.000000 17 H 1.078939 0.000000 18 H 1.084669 1.730996 0.000000 19 C 2.912784 2.423815 3.910063 0.000000 20 C 3.495193 3.391204 4.540251 2.289711 0.000000 21 O 3.199927 2.683906 4.213744 1.396479 1.395844 22 O 3.395867 2.669399 4.211076 1.191909 3.417535 23 O 4.339667 4.258390 5.305907 3.416941 1.190867 21 22 23 21 O 0.000000 22 O 2.268555 0.000000 23 O 2.267779 4.480090 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 -2.307316 -0.661736 -0.668923 2 6 0 -1.394049 -1.353558 0.080511 3 6 0 -1.352917 1.372393 0.134065 4 6 0 -2.287088 0.737397 -0.640719 5 1 0 -2.868258 -1.162305 -1.434516 6 1 0 -2.832362 1.288594 -1.382539 7 6 0 0.381240 -0.681673 -1.145255 8 1 0 0.071248 -1.309619 -1.945349 9 6 0 0.393983 0.690369 -1.140596 10 1 0 0.083835 1.329229 -1.931733 11 1 0 -1.206171 2.432124 0.040815 12 1 0 -1.279895 -2.412908 -0.054055 13 6 0 -0.926493 0.755842 1.454841 14 1 0 0.035281 1.128258 1.771223 15 1 0 -1.643414 1.102356 2.191376 16 6 0 -0.958182 -0.802518 1.427316 17 1 0 -0.015770 -1.225501 1.738850 18 1 0 -1.696713 -1.144884 2.144159 19 6 0 1.427425 -1.151728 -0.207077 20 6 0 1.449061 1.137876 -0.202538 21 8 0 1.965954 -0.012715 0.395244 22 8 0 1.796199 -2.251172 0.068382 23 8 0 1.837628 2.228721 0.075376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014566 0.9007219 0.6863770 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 824.1479806731 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005441 0.000065 0.004295 Ang= -0.79 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) = -605.603576849 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000774825 0.001283050 -0.000165210 2 6 -0.000020236 -0.000308821 0.000801979 3 6 -0.000658868 -0.000502618 0.000233655 4 6 0.000862654 -0.000164205 0.000225504 5 1 0.000147890 -0.000247628 -0.000024646 6 1 -0.000097535 -0.000307967 -0.000104284 7 6 0.000520721 0.000073060 -0.001086091 8 1 -0.000141673 -0.000085467 0.000096106 9 6 0.000170261 -0.000071226 -0.000042809 10 1 -0.000094482 0.000193155 0.000103884 11 1 -0.000035977 0.000042538 -0.000111498 12 1 0.000034761 -0.000025037 0.000042813 13 6 0.000141173 -0.000013801 -0.000226141 14 1 0.000125137 0.000037555 0.000022541 15 1 -0.000037919 -0.000013565 0.000039831 16 6 -0.000059952 0.000135699 -0.000117806 17 1 0.000024331 -0.000078504 0.000036474 18 1 -0.000055358 -0.000078158 0.000019431 19 6 0.000850427 -0.000481894 0.000506842 20 6 -0.000248068 -0.000713280 0.000176088 21 8 0.000074734 -0.000428466 -0.000333051 22 8 -0.001005854 0.001293287 -0.000160489 23 8 0.000278658 0.000462292 0.000066877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293287 RMS 0.000410818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642412 RMS 0.000192030 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 11 12 20 21 32 33 34 35 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 --- -0.09296 -0.00120 0.00378 0.00652 0.00911 Eigenvalues --- 0.01540 0.01676 0.01845 0.02153 0.02292 Eigenvalues --- 0.02704 0.02831 0.03002 0.03267 0.03569 Eigenvalues --- 0.03762 0.04440 0.04541 0.04735 0.04781 Eigenvalues --- 0.05166 0.05307 0.05605 0.06103 0.06894 Eigenvalues --- 0.07656 0.08606 0.09345 0.09797 0.10339 Eigenvalues --- 0.10550 0.11607 0.11723 0.13146 0.14307 Eigenvalues --- 0.15259 0.17169 0.19851 0.21056 0.23569 Eigenvalues --- 0.24478 0.27476 0.28482 0.29047 0.29597 Eigenvalues --- 0.29734 0.29880 0.29978 0.30114 0.30149 Eigenvalues --- 0.30276 0.30594 0.31007 0.31548 0.32432 Eigenvalues --- 0.32799 0.35344 0.36683 0.38264 0.43482 Eigenvalues --- 0.62372 0.71911 0.93280 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 R1 1 -0.62616 -0.49098 -0.20223 0.14352 0.13117 D58 D60 D65 D3 D73 1 0.12596 -0.12559 -0.12221 0.11565 0.10242 RFO step: Lambda0=5.254401734D-06 Lambda=-1.19723674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10006226 RMS(Int)= 0.00336730 Iteration 2 RMS(Cart)= 0.00439325 RMS(Int)= 0.00103232 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00103231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58715 0.00024 0.00000 0.00951 0.00946 2.59661 R2 2.64479 -0.00079 0.00000 -0.03083 -0.03115 2.61364 R3 2.02770 0.00010 0.00000 0.00268 0.00268 2.03038 R4 4.26994 0.00062 0.00000 0.08305 0.08260 4.35254 R5 2.02947 0.00003 0.00000 0.00041 0.00041 2.02988 R6 2.87059 -0.00021 0.00000 -0.00905 -0.00878 2.86180 R7 2.58843 -0.00035 0.00000 0.00256 0.00229 2.59073 R8 4.28496 0.00017 0.00000 -0.16176 -0.16186 4.12310 R9 2.02937 0.00006 0.00000 0.00187 0.00187 2.03124 R10 2.86991 0.00005 0.00000 0.00822 0.00895 2.87886 R11 2.02777 0.00006 0.00000 0.00171 0.00171 2.02949 R12 2.00931 0.00006 0.00000 0.00120 0.00120 2.01051 R13 2.59291 -0.00003 0.00000 0.01248 0.01144 2.60435 R14 2.80013 -0.00007 0.00000 -0.00654 -0.00658 2.79355 R15 2.00901 0.00008 0.00000 0.00319 0.00319 2.01221 R16 2.79871 0.00004 0.00000 0.00411 0.00411 2.80283 R17 2.03863 0.00012 0.00000 0.00078 0.00078 2.03941 R18 2.04975 0.00005 0.00000 0.00120 0.00120 2.05095 R19 2.94594 -0.00015 0.00000 -0.00214 -0.00084 2.94510 R20 2.03890 0.00003 0.00000 0.00389 0.00389 2.04279 R21 2.04973 0.00006 0.00000 0.00250 0.00250 2.05222 R22 2.63896 -0.00061 0.00000 -0.01536 -0.01534 2.62362 R23 2.25238 -0.00164 0.00000 -0.01233 -0.01233 2.24006 R24 2.63776 -0.00011 0.00000 -0.01742 -0.01736 2.62041 R25 2.25041 0.00048 0.00000 0.00427 0.00427 2.25468 A1 2.07659 0.00006 0.00000 0.00271 0.00258 2.07917 A2 2.09852 -0.00029 0.00000 -0.02069 -0.02066 2.07786 A3 2.08094 0.00024 0.00000 0.02128 0.02114 2.10208 A4 1.64776 -0.00014 0.00000 0.00151 0.00142 1.64919 A5 2.09529 0.00009 0.00000 -0.00262 -0.00309 2.09220 A6 2.08683 -0.00003 0.00000 -0.00642 -0.00683 2.08000 A7 1.71310 -0.00001 0.00000 0.01974 0.02110 1.73420 A8 1.71900 0.00015 0.00000 -0.01789 -0.01969 1.69932 A9 2.02463 -0.00005 0.00000 0.00751 0.00854 2.03317 A10 1.63886 0.00000 0.00000 0.00271 0.00238 1.64124 A11 2.09619 0.00003 0.00000 -0.00330 -0.00361 2.09258 A12 2.08888 0.00001 0.00000 0.00188 0.00149 2.09037 A13 1.71401 -0.00010 0.00000 -0.00855 -0.00724 1.70678 A14 1.72183 0.00005 0.00000 0.02902 0.02752 1.74934 A15 2.02391 -0.00002 0.00000 -0.00786 -0.00726 2.01666 A16 2.07682 0.00011 0.00000 -0.00042 -0.00091 2.07591 A17 2.08546 -0.00036 0.00000 -0.01486 -0.01481 2.07065 A18 2.09378 0.00026 0.00000 0.01234 0.01253 2.10631 A19 1.57433 0.00005 0.00000 -0.03906 -0.03753 1.53680 A20 1.87842 -0.00020 0.00000 -0.01943 -0.02360 1.85481 A21 1.68799 0.00008 0.00000 0.03691 0.03898 1.72696 A22 2.20907 0.00004 0.00000 0.00640 0.00680 2.21586 A23 2.08855 0.00008 0.00000 0.01404 0.01394 2.10249 A24 1.88442 -0.00007 0.00000 -0.00621 -0.00678 1.87764 A25 1.87080 0.00004 0.00000 0.01492 0.01024 1.88104 A26 1.58362 -0.00016 0.00000 0.05832 0.05969 1.64332 A27 1.67287 0.00015 0.00000 -0.03829 -0.03613 1.63675 A28 2.20889 0.00009 0.00000 0.00004 -0.00014 2.20874 A29 1.88695 -0.00013 0.00000 -0.00587 -0.00671 1.88024 A30 2.09162 0.00004 0.00000 -0.01509 -0.01493 2.07669 A31 1.94468 0.00007 0.00000 0.01149 0.01182 1.95650 A32 1.84966 -0.00003 0.00000 -0.00265 -0.00222 1.84744 A33 1.96575 -0.00001 0.00000 0.00038 -0.00083 1.96492 A34 1.85441 0.00001 0.00000 -0.00360 -0.00379 1.85062 A35 1.94807 0.00000 0.00000 -0.00423 -0.00411 1.94396 A36 1.89431 -0.00004 0.00000 -0.00197 -0.00139 1.89292 A37 1.96504 -0.00007 0.00000 -0.00740 -0.00924 1.95580 A38 1.94380 0.00000 0.00000 -0.00594 -0.00515 1.93864 A39 1.85051 -0.00002 0.00000 -0.00392 -0.00351 1.84700 A40 1.94877 0.00010 0.00000 0.01477 0.01502 1.96380 A41 1.89410 0.00002 0.00000 0.00357 0.00433 1.89843 A42 1.85475 -0.00002 0.00000 -0.00148 -0.00185 1.85291 A43 1.86149 0.00018 0.00000 0.00694 0.00640 1.86790 A44 2.28814 0.00002 0.00000 0.00420 0.00444 2.29259 A45 2.13337 -0.00020 0.00000 -0.01093 -0.01070 2.12267 A46 1.86084 0.00003 0.00000 -0.00042 -0.00102 1.85982 A47 2.28769 0.00026 0.00000 0.00366 0.00396 2.29165 A48 2.13447 -0.00029 0.00000 -0.00311 -0.00284 2.13163 A49 1.92283 0.00000 0.00000 0.00444 0.00416 1.92699 D1 -1.17666 -0.00010 0.00000 0.02167 0.02389 -1.15277 D2 -2.95796 -0.00003 0.00000 -0.00188 -0.00109 -2.95905 D3 0.60984 -0.00002 0.00000 0.00038 0.00047 0.61031 D4 1.71486 -0.00003 0.00000 0.03969 0.04108 1.75594 D5 -0.06644 0.00004 0.00000 0.01614 0.01610 -0.05034 D6 -2.78183 0.00005 0.00000 0.01840 0.01766 -2.76417 D7 0.00181 0.00000 0.00000 0.04625 0.04640 0.04822 D8 2.89530 0.00008 0.00000 0.03485 0.03440 2.92970 D9 -2.89226 0.00001 0.00000 0.03448 0.03507 -2.85719 D10 0.00123 0.00009 0.00000 0.02307 0.02307 0.02430 D11 -1.25650 -0.00004 0.00000 -0.11956 -0.11982 -1.37632 D12 0.99107 -0.00003 0.00000 -0.13372 -0.13195 0.85912 D13 2.93372 -0.00013 0.00000 -0.13100 -0.13072 2.80300 D14 0.85932 0.00002 0.00000 -0.11843 -0.11878 0.74054 D15 3.10689 0.00003 0.00000 -0.13259 -0.13091 2.97598 D16 -1.23364 -0.00007 0.00000 -0.12987 -0.12968 -1.36332 D17 2.91850 -0.00001 0.00000 -0.11009 -0.10973 2.80877 D18 -1.11712 0.00001 0.00000 -0.12426 -0.12186 -1.23898 D19 0.82553 -0.00009 0.00000 -0.12154 -0.12063 0.70490 D20 -0.58063 0.00008 0.00000 -0.06875 -0.06880 -0.64944 D21 -2.78499 0.00002 0.00000 -0.07793 -0.07750 -2.86249 D22 1.48798 0.00005 0.00000 -0.07097 -0.07080 1.41719 D23 1.16514 0.00000 0.00000 -0.07936 -0.08046 1.08468 D24 -1.03922 -0.00007 0.00000 -0.08855 -0.08916 -1.12838 D25 -3.04943 -0.00003 0.00000 -0.08159 -0.08246 -3.13189 D26 2.97045 0.00006 0.00000 -0.06434 -0.06469 2.90577 D27 0.76610 -0.00001 0.00000 -0.07352 -0.07339 0.69271 D28 -1.24412 0.00003 0.00000 -0.06656 -0.06668 -1.31080 D29 1.17822 0.00012 0.00000 0.01925 0.01719 1.19542 D30 -1.71405 0.00013 0.00000 0.03466 0.03345 -1.68060 D31 2.95536 0.00001 0.00000 0.01025 0.00948 2.96484 D32 0.06308 0.00002 0.00000 0.02566 0.02574 0.08882 D33 -0.60665 0.00006 0.00000 -0.01661 -0.01674 -0.62338 D34 2.78426 0.00007 0.00000 -0.00119 -0.00048 2.78378 D35 -1.02849 0.00005 0.00000 -0.12942 -0.13093 -1.15942 D36 1.22068 0.00009 0.00000 -0.10164 -0.10127 1.11942 D37 -2.96631 0.00012 0.00000 -0.11236 -0.11260 -3.07891 D38 3.13969 0.00003 0.00000 -0.12518 -0.12653 3.01316 D39 -0.89433 0.00008 0.00000 -0.09740 -0.09687 -0.99119 D40 1.20187 0.00011 0.00000 -0.10811 -0.10820 1.09367 D41 1.08035 0.00007 0.00000 -0.12196 -0.12385 0.95650 D42 -2.95366 0.00011 0.00000 -0.09418 -0.09419 -3.04786 D43 -0.85747 0.00014 0.00000 -0.10489 -0.10552 -0.96299 D44 2.76840 -0.00003 0.00000 -0.05172 -0.05227 2.71613 D45 -1.50502 -0.00001 0.00000 -0.05174 -0.05212 -1.55714 D46 0.56371 -0.00008 0.00000 -0.05560 -0.05566 0.50806 D47 1.03089 -0.00006 0.00000 -0.07290 -0.07226 0.95863 D48 3.04066 -0.00003 0.00000 -0.07292 -0.07211 2.96855 D49 -1.17379 -0.00011 0.00000 -0.07678 -0.07565 -1.24944 D50 -0.77679 0.00003 0.00000 -0.07655 -0.07665 -0.85343 D51 1.23298 0.00006 0.00000 -0.07657 -0.07649 1.15649 D52 -2.98147 -0.00001 0.00000 -0.08043 -0.08003 -3.06151 D53 0.02096 -0.00010 0.00000 0.14380 0.14368 0.16464 D54 -1.79850 0.00004 0.00000 0.05279 0.05351 -1.74499 D55 1.80683 0.00003 0.00000 0.10459 0.10467 1.91150 D56 1.83445 -0.00019 0.00000 0.07812 0.07723 1.91168 D57 0.01499 -0.00005 0.00000 -0.01290 -0.01294 0.00205 D58 -2.66287 -0.00005 0.00000 0.03891 0.03823 -2.62464 D59 -1.78398 -0.00008 0.00000 0.11269 0.11226 -1.67171 D60 2.67974 0.00006 0.00000 0.02168 0.02209 2.70184 D61 0.00189 0.00006 0.00000 0.07349 0.07326 0.07515 D62 -1.86733 0.00010 0.00000 -0.04846 -0.04524 -1.91257 D63 1.25359 0.00016 0.00000 -0.03671 -0.03383 1.21976 D64 2.77385 -0.00002 0.00000 -0.02670 -0.02674 2.74710 D65 -0.38842 0.00004 0.00000 -0.01495 -0.01533 -0.40375 D66 0.07035 -0.00011 0.00000 -0.05652 -0.05727 0.01308 D67 -3.09192 -0.00005 0.00000 -0.04477 -0.04585 -3.13778 D68 1.85069 0.00011 0.00000 -0.06473 -0.06809 1.78260 D69 -1.26987 0.00002 0.00000 -0.07217 -0.07488 -1.34475 D70 -0.07348 0.00003 0.00000 -0.06466 -0.06411 -0.13759 D71 3.08915 -0.00005 0.00000 -0.07210 -0.07090 3.01825 D72 -2.78801 0.00001 0.00000 -0.02147 -0.02189 -2.80990 D73 0.37462 -0.00008 0.00000 -0.02892 -0.02869 0.34593 D74 0.01089 0.00004 0.00000 0.09031 0.09010 0.10099 D75 2.21257 0.00006 0.00000 0.08834 0.08783 2.30040 D76 -2.03200 0.00010 0.00000 0.09723 0.09709 -1.93490 D77 -2.19197 -0.00004 0.00000 0.07798 0.07818 -2.11379 D78 0.00971 -0.00003 0.00000 0.07600 0.07592 0.08562 D79 2.04833 0.00002 0.00000 0.08489 0.08518 2.13351 D80 2.05328 -0.00003 0.00000 0.08600 0.08599 2.13927 D81 -2.02822 -0.00001 0.00000 0.08403 0.08372 -1.94450 D82 0.01040 0.00003 0.00000 0.09292 0.09299 0.10338 D83 -0.11911 0.00013 0.00000 0.01429 0.01549 -0.10362 D84 3.04090 0.00007 0.00000 0.00363 0.00524 3.04614 D85 0.12018 -0.00010 0.00000 0.02896 0.02813 0.14830 D86 -3.04017 -0.00001 0.00000 0.03569 0.03425 -3.00592 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.389259 0.001800 NO RMS Displacement 0.099959 0.001200 NO Predicted change in Energy=-3.749646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854649 0.771990 -0.179947 2 6 0 -1.565667 0.429298 0.150425 3 6 0 -2.283490 3.048621 0.163907 4 6 0 -3.227384 2.103426 -0.144611 5 1 0 -3.480841 0.044017 -0.661969 6 1 0 -4.163320 2.387886 -0.587883 7 6 0 -0.625464 1.495264 -1.661967 8 1 0 -0.915913 0.662239 -2.256631 9 6 0 -1.167747 2.761965 -1.689043 10 1 0 -1.963936 3.097762 -2.311259 11 1 0 -2.509099 4.092023 0.038218 12 1 0 -1.213924 -0.569072 -0.032226 13 6 0 -1.198899 2.729357 1.184963 14 1 0 -0.316212 3.333619 1.042057 15 1 0 -1.605824 3.016489 2.149264 16 6 0 -0.847353 1.211707 1.229904 17 1 0 0.218135 1.032399 1.196220 18 1 0 -1.193423 0.800617 2.173628 19 6 0 0.761640 1.613918 -1.164793 20 6 0 -0.099908 3.718658 -1.309148 21 8 0 0.984093 2.958066 -0.897725 22 8 0 1.600389 0.796681 -0.981042 23 8 0 -0.076435 4.911546 -1.304630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374067 0.000000 3 C 2.372237 2.715936 0.000000 4 C 1.383077 2.377195 1.370953 0.000000 5 H 1.074433 2.115731 3.338168 2.138473 0.000000 6 H 2.118998 3.336011 2.129676 1.073957 2.442333 7 C 2.772864 2.303265 2.914753 3.072819 3.355487 8 H 2.843124 2.504069 3.663890 3.446816 3.082856 9 C 3.013803 2.997219 2.181852 2.657263 3.713829 10 H 3.277968 3.652287 2.496192 2.698030 3.787679 11 H 3.345089 3.783941 1.074888 2.122234 4.221481 12 H 2.124205 1.074164 3.777585 3.347969 2.431330 13 C 2.904441 2.548540 1.523425 2.504857 3.978627 14 H 3.807742 3.285000 2.173144 3.375867 4.872378 15 H 3.467357 3.269637 2.098073 2.953811 4.500479 16 C 2.492041 1.514401 2.563805 2.889463 3.446439 17 H 3.376930 2.153919 3.374753 3.849224 4.255842 18 H 2.880939 2.090405 3.206361 3.347916 3.720932 19 C 3.841394 2.923949 3.618927 4.146408 4.551491 20 C 4.188859 3.885703 2.717879 3.707590 5.035130 21 O 4.475497 3.740931 3.436912 4.362812 5.336937 22 O 4.526558 3.382174 4.633213 5.070956 5.146573 23 O 5.110705 4.942220 3.240090 4.377175 5.974599 6 7 8 9 10 6 H 0.000000 7 C 3.803532 0.000000 8 H 4.038345 1.063915 0.000000 9 C 3.213401 1.378164 2.189618 0.000000 10 H 2.882922 2.186569 2.652000 1.064813 0.000000 11 H 2.456122 3.630684 4.423572 2.559631 2.608793 12 H 4.213228 2.695149 2.559866 3.720616 4.382029 13 C 3.470933 3.155443 4.024627 2.874360 3.597856 14 H 4.283848 3.284346 4.286870 2.917329 3.743708 15 H 3.798407 4.219090 5.042854 3.871602 4.475613 16 C 3.960225 2.914199 3.530232 3.320573 4.164588 17 H 4.921130 3.015814 3.653117 3.638243 4.618394 18 H 4.354957 3.939150 4.441098 4.332179 5.097526 19 C 5.018673 1.478282 2.216300 2.305512 3.308314 20 C 4.336184 2.311746 3.302315 1.483193 2.205524 21 O 5.188156 2.305326 3.275281 2.301099 3.272379 22 O 5.992233 2.430247 2.824355 3.467879 4.446219 23 O 4.856461 3.478521 4.434821 2.441195 2.804599 11 12 13 14 15 11 H 0.000000 12 H 4.838208 0.000000 13 C 2.210997 3.515880 0.000000 14 H 2.528166 4.146199 1.079208 0.000000 15 H 2.535586 4.215298 1.085316 1.729040 0.000000 16 C 3.532384 2.213260 1.558482 2.195429 2.162808 17 H 4.259117 2.474789 2.210832 2.367469 2.858625 18 H 4.138156 2.596586 2.167378 2.909648 2.254053 19 C 4.276210 3.154522 3.257187 2.998220 4.307559 20 C 2.785497 4.610444 2.899497 2.392322 3.836853 21 O 3.790018 4.245124 3.025781 2.365288 3.999404 22 O 5.365265 3.268929 4.032720 3.768600 5.000617 23 O 2.897017 5.740215 3.495704 2.838008 4.226069 16 17 18 19 20 16 C 0.000000 17 H 1.080996 0.000000 18 H 1.085990 1.732497 0.000000 19 C 2.912938 2.491574 3.953326 0.000000 20 C 3.645581 3.687005 4.673378 2.278823 0.000000 21 O 3.306172 2.946098 4.339283 1.388361 1.386660 22 O 3.324451 2.589722 4.213947 1.185387 3.396559 23 O 4.550493 4.624804 5.499607 3.405331 1.193128 21 22 23 21 O 0.000000 22 O 2.249078 0.000000 23 O 2.259729 4.455173 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 -2.389959 -0.272559 -0.730768 2 6 0 -1.620707 -1.211510 -0.086810 3 6 0 -1.096731 1.424210 0.306558 4 6 0 -2.141387 1.069524 -0.507323 5 1 0 -3.014932 -0.581683 -1.548239 6 1 0 -2.603469 1.793014 -1.152635 7 6 0 0.320502 -0.639291 -1.186494 8 1 0 -0.031341 -1.196468 -2.021764 9 6 0 0.428834 0.731281 -1.090932 10 1 0 0.173628 1.441491 -1.842131 11 1 0 -0.786584 2.451827 0.363093 12 1 0 -1.685962 -2.244627 -0.373581 13 6 0 -0.759777 0.568523 1.521089 14 1 0 0.270925 0.678144 1.821635 15 1 0 -1.354018 0.965880 2.337726 16 6 0 -1.136748 -0.930298 1.320356 17 1 0 -0.334028 -1.599620 1.596400 18 1 0 -1.969856 -1.171663 1.973846 19 6 0 1.298663 -1.230941 -0.249227 20 6 0 1.550496 1.032482 -0.168427 21 8 0 1.943368 -0.177079 0.384237 22 8 0 1.559341 -2.359815 0.001434 23 8 0 2.074356 2.063792 0.124019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159700 0.9048329 0.6905828 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 826.8718416825 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997594 -0.043918 -0.002082 0.053609 Ang= -7.95 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) = -605.602342321 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 0.005164097 -0.011901869 0.000260264 2 6 0.000996218 0.002165736 -0.004147946 3 6 0.004860308 0.005695782 -0.000818938 4 6 -0.008432323 0.000136583 -0.002213279 5 1 -0.001255244 0.002152118 0.000424301 6 1 0.000748156 0.002245401 0.000870900 7 6 -0.004453874 -0.003088322 0.004995592 8 1 0.000647320 0.000765881 -0.000147473 9 6 -0.000188899 0.002949632 0.001457664 10 1 0.000916152 -0.000790243 -0.000365155 11 1 -0.000198282 -0.000411216 0.000518512 12 1 -0.000017572 0.000452817 0.000106081 13 6 -0.000488428 0.001168108 0.003095890 14 1 -0.001647984 -0.001059801 -0.000067260 15 1 -0.000034918 -0.000575285 -0.000430323 16 6 0.000092418 -0.001555461 0.001287875 17 1 -0.000783339 0.001749110 -0.000970762 18 1 0.000129877 0.000760675 0.000055431 19 6 -0.007024940 0.000824716 -0.004656131 20 6 0.000200639 0.007012102 -0.002973807 21 8 0.004014631 0.004991304 0.000896774 22 8 0.008917933 -0.010674222 0.002345286 23 8 -0.002161945 -0.003013546 0.000476504 ------------------------------------------------------------------- Cartesian Forces: Max 0.011901869 RMS 0.003436146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014032747 RMS 0.001743160 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 29 30 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 --- -0.09377 -0.00071 0.00187 0.00692 0.01007 Eigenvalues --- 0.01505 0.01677 0.01848 0.02151 0.02338 Eigenvalues --- 0.02695 0.02926 0.02997 0.03265 0.03566 Eigenvalues --- 0.03767 0.04460 0.04541 0.04737 0.04783 Eigenvalues --- 0.05165 0.05321 0.05633 0.06115 0.06899 Eigenvalues --- 0.07727 0.08662 0.09346 0.09796 0.10343 Eigenvalues --- 0.10551 0.11601 0.11717 0.13172 0.14356 Eigenvalues --- 0.15396 0.17161 0.19846 0.21021 0.23741 Eigenvalues --- 0.24558 0.27466 0.28491 0.29049 0.29596 Eigenvalues --- 0.29724 0.29875 0.29976 0.30114 0.30155 Eigenvalues --- 0.30276 0.30608 0.31012 0.31538 0.32446 Eigenvalues --- 0.32833 0.35297 0.36643 0.38261 0.43517 Eigenvalues --- 0.62891 0.71914 0.93408 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 R1 1 -0.60191 -0.52005 -0.20065 0.14356 0.13259 D60 D58 D65 D73 D3 1 -0.13041 0.12513 -0.12239 0.11403 0.11191 RFO step: Lambda0=1.578139368D-04 Lambda=-2.47083915D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07677341 RMS(Int)= 0.00289969 Iteration 2 RMS(Cart)= 0.00347551 RMS(Int)= 0.00098266 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00098264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59661 -0.00113 0.00000 -0.03244 -0.03274 2.56387 R2 2.61364 0.00645 0.00000 0.06589 0.06597 2.67961 R3 2.03038 -0.00092 0.00000 -0.00742 -0.00742 2.02296 R4 4.35254 -0.00230 0.00000 0.15762 0.15758 4.51012 R5 2.02988 -0.00044 0.00000 -0.00348 -0.00348 2.02639 R6 2.86180 0.00154 0.00000 -0.00109 -0.00064 2.86116 R7 2.59073 0.00509 0.00000 0.02616 0.02654 2.61726 R8 4.12310 0.00118 0.00000 -0.06823 -0.06844 4.05466 R9 2.03124 -0.00042 0.00000 -0.00281 -0.00281 2.02843 R10 2.87886 -0.00007 0.00000 0.00334 0.00300 2.88186 R11 2.02949 -0.00042 0.00000 -0.00476 -0.00476 2.02472 R12 2.01051 -0.00069 0.00000 -0.00675 -0.00675 2.00376 R13 2.60435 0.00372 0.00000 -0.00567 -0.00571 2.59864 R14 2.79355 0.00174 0.00000 -0.01326 -0.01357 2.77998 R15 2.01221 -0.00072 0.00000 -0.00191 -0.00191 2.01029 R16 2.80283 0.00129 0.00000 0.02568 0.02595 2.82878 R17 2.03941 -0.00193 0.00000 -0.00594 -0.00594 2.03347 R18 2.05095 -0.00052 0.00000 -0.00708 -0.00708 2.04387 R19 2.94510 0.00081 0.00000 0.00396 0.00410 2.94920 R20 2.04279 -0.00103 0.00000 -0.00762 -0.00762 2.03517 R21 2.05222 -0.00028 0.00000 -0.00280 -0.00280 2.04943 R22 2.62362 0.00749 0.00000 0.05753 0.05736 2.68098 R23 2.24006 0.01403 0.00000 0.01834 0.01834 2.25839 R24 2.62041 0.00403 0.00000 0.02256 0.02276 2.64317 R25 2.25468 -0.00305 0.00000 -0.00654 -0.00654 2.24815 A1 2.07917 -0.00036 0.00000 -0.00093 -0.00172 2.07745 A2 2.07786 0.00243 0.00000 0.04764 0.04792 2.12578 A3 2.10208 -0.00209 0.00000 -0.04045 -0.04042 2.06166 A4 1.64919 0.00098 0.00000 0.01598 0.01667 1.66586 A5 2.09220 -0.00107 0.00000 -0.00890 -0.00966 2.08254 A6 2.08000 0.00007 0.00000 0.03424 0.03289 2.11289 A7 1.73420 -0.00046 0.00000 -0.00988 -0.00894 1.72526 A8 1.69932 -0.00019 0.00000 -0.09246 -0.09259 1.60672 A9 2.03317 0.00085 0.00000 0.01024 0.00808 2.04125 A10 1.64124 -0.00015 0.00000 0.00001 0.00049 1.64173 A11 2.09258 -0.00010 0.00000 0.00429 0.00342 2.09600 A12 2.09037 -0.00060 0.00000 -0.02221 -0.02269 2.06768 A13 1.70678 0.00057 0.00000 0.01426 0.01552 1.72229 A14 1.74934 0.00029 0.00000 0.04617 0.04451 1.79386 A15 2.01666 0.00038 0.00000 -0.00775 -0.00828 2.00838 A16 2.07591 -0.00119 0.00000 -0.00943 -0.00945 2.06646 A17 2.07065 0.00286 0.00000 0.03816 0.03809 2.10874 A18 2.10631 -0.00169 0.00000 -0.02687 -0.02687 2.07944 A19 1.53680 -0.00097 0.00000 -0.08676 -0.08467 1.45212 A20 1.85481 0.00094 0.00000 -0.02218 -0.02583 1.82898 A21 1.72696 0.00084 0.00000 0.08020 0.08079 1.80775 A22 2.21586 0.00055 0.00000 0.01381 0.01126 2.22712 A23 2.10249 -0.00144 0.00000 -0.01410 -0.01244 2.09005 A24 1.87764 0.00053 0.00000 0.01825 0.01821 1.89585 A25 1.88104 -0.00056 0.00000 0.00940 0.00623 1.88727 A26 1.64332 0.00002 0.00000 0.04674 0.04766 1.69097 A27 1.63675 0.00113 0.00000 -0.01196 -0.00994 1.62681 A28 2.20874 -0.00032 0.00000 -0.02734 -0.02689 2.18185 A29 1.88024 0.00088 0.00000 0.00236 0.00166 1.88191 A30 2.07669 -0.00082 0.00000 0.00039 -0.00023 2.07646 A31 1.95650 -0.00053 0.00000 -0.01081 -0.01015 1.94635 A32 1.84744 0.00027 0.00000 -0.00473 -0.00399 1.84345 A33 1.96492 0.00032 0.00000 0.01462 0.01200 1.97692 A34 1.85062 0.00023 0.00000 0.01314 0.01283 1.86344 A35 1.94396 -0.00036 0.00000 -0.02218 -0.02180 1.92217 A36 1.89292 0.00013 0.00000 0.01197 0.01314 1.90606 A37 1.95580 0.00103 0.00000 0.00481 0.00302 1.95882 A38 1.93864 0.00020 0.00000 -0.01415 -0.01353 1.92511 A39 1.84700 0.00002 0.00000 0.02671 0.02692 1.87392 A40 1.96380 -0.00138 0.00000 -0.02017 -0.02052 1.94327 A41 1.89843 -0.00042 0.00000 -0.00075 0.00018 1.89860 A42 1.85291 0.00061 0.00000 0.00712 0.00695 1.85986 A43 1.86790 -0.00078 0.00000 -0.00421 -0.00535 1.86254 A44 2.29259 -0.00106 0.00000 0.00562 0.00618 2.29877 A45 2.12267 0.00184 0.00000 -0.00145 -0.00088 2.12178 A46 1.85982 0.00014 0.00000 -0.00174 -0.00210 1.85772 A47 2.29165 -0.00211 0.00000 -0.02917 -0.02912 2.26253 A48 2.13163 0.00197 0.00000 0.03059 0.03059 2.16222 A49 1.92699 -0.00073 0.00000 -0.00640 -0.00736 1.91963 D1 -1.15277 0.00001 0.00000 0.04839 0.04919 -1.10358 D2 -2.95905 0.00019 0.00000 0.05218 0.05176 -2.90729 D3 0.61031 0.00038 0.00000 -0.04314 -0.04337 0.56694 D4 1.75594 -0.00038 0.00000 0.07271 0.07382 1.82976 D5 -0.05034 -0.00020 0.00000 0.07651 0.07638 0.02605 D6 -2.76417 -0.00001 0.00000 -0.01882 -0.01875 -2.78291 D7 0.04822 -0.00022 0.00000 0.00863 0.00811 0.05633 D8 2.92970 -0.00052 0.00000 0.01238 0.01168 2.94138 D9 -2.85719 -0.00044 0.00000 -0.02814 -0.02749 -2.88467 D10 0.02430 -0.00075 0.00000 -0.02439 -0.02392 0.00038 D11 -1.37632 0.00103 0.00000 -0.08348 -0.08541 -1.46173 D12 0.85912 0.00145 0.00000 -0.10284 -0.10140 0.75772 D13 2.80300 0.00260 0.00000 -0.05935 -0.05906 2.74394 D14 0.74054 0.00007 0.00000 -0.09071 -0.09315 0.64739 D15 2.97598 0.00049 0.00000 -0.11007 -0.10914 2.86684 D16 -1.36332 0.00164 0.00000 -0.06658 -0.06681 -1.43013 D17 2.80877 0.00079 0.00000 -0.10623 -0.10734 2.70143 D18 -1.23898 0.00121 0.00000 -0.12559 -0.12333 -1.36231 D19 0.70490 0.00237 0.00000 -0.08210 -0.08100 0.62391 D20 -0.64944 -0.00084 0.00000 0.09788 0.09795 -0.55149 D21 -2.86249 0.00004 0.00000 0.13226 0.13322 -2.72927 D22 1.41719 -0.00078 0.00000 0.11597 0.11683 1.53402 D23 1.08468 0.00021 0.00000 0.06987 0.06755 1.15223 D24 -1.12838 0.00109 0.00000 0.10425 0.10282 -1.02556 D25 -3.13189 0.00027 0.00000 0.08796 0.08644 -3.04545 D26 2.90577 -0.00021 0.00000 0.01059 0.00944 2.91520 D27 0.69271 0.00068 0.00000 0.04496 0.04471 0.73742 D28 -1.31080 -0.00015 0.00000 0.02868 0.02832 -1.28248 D29 1.19542 -0.00037 0.00000 0.02794 0.02615 1.22157 D30 -1.68060 -0.00075 0.00000 0.01411 0.01273 -1.66787 D31 2.96484 0.00019 0.00000 0.04542 0.04528 3.01012 D32 0.08882 -0.00019 0.00000 0.03159 0.03186 0.12068 D33 -0.62338 -0.00050 0.00000 -0.02136 -0.02091 -0.64430 D34 2.78378 -0.00088 0.00000 -0.03519 -0.03434 2.74945 D35 -1.15942 0.00037 0.00000 -0.11049 -0.11137 -1.27079 D36 1.11942 -0.00018 0.00000 -0.11482 -0.11492 1.00450 D37 -3.07891 -0.00087 0.00000 -0.11040 -0.11064 3.09364 D38 3.01316 0.00040 0.00000 -0.11723 -0.11762 2.89554 D39 -0.99119 -0.00015 0.00000 -0.12155 -0.12117 -1.11236 D40 1.09367 -0.00084 0.00000 -0.11714 -0.11689 0.97679 D41 0.95650 -0.00023 0.00000 -0.12460 -0.12578 0.83071 D42 -3.04786 -0.00078 0.00000 -0.12892 -0.12933 3.10600 D43 -0.96299 -0.00147 0.00000 -0.12451 -0.12505 -1.08804 D44 2.71613 0.00029 0.00000 0.05782 0.05693 2.77306 D45 -1.55714 0.00045 0.00000 0.06527 0.06478 -1.49236 D46 0.50806 0.00096 0.00000 0.08482 0.08492 0.59298 D47 0.95863 0.00046 0.00000 0.03584 0.03648 0.99511 D48 2.96855 0.00062 0.00000 0.04328 0.04433 3.01288 D49 -1.24944 0.00113 0.00000 0.06284 0.06448 -1.18497 D50 -0.85343 -0.00047 0.00000 -0.00297 -0.00289 -0.85632 D51 1.15649 -0.00031 0.00000 0.00447 0.00496 1.16145 D52 -3.06151 0.00019 0.00000 0.02403 0.02511 -3.03640 D53 0.16464 0.00000 0.00000 0.12202 0.12035 0.28500 D54 -1.74499 0.00066 0.00000 0.06539 0.06569 -1.67930 D55 1.91150 0.00138 0.00000 0.11315 0.11226 2.02376 D56 1.91168 -0.00028 0.00000 -0.00497 -0.00703 1.90465 D57 0.00205 0.00039 0.00000 -0.06160 -0.06169 -0.05964 D58 -2.62464 0.00111 0.00000 -0.01384 -0.01513 -2.63977 D59 -1.67171 -0.00153 0.00000 0.03425 0.03345 -1.63826 D60 2.70184 -0.00087 0.00000 -0.02238 -0.02120 2.68063 D61 0.07515 -0.00015 0.00000 0.02538 0.02536 0.10051 D62 -1.91257 -0.00144 0.00000 -0.07648 -0.07552 -1.98809 D63 1.21976 -0.00116 0.00000 -0.08147 -0.08058 1.13918 D64 2.74710 -0.00053 0.00000 -0.01975 -0.02054 2.72656 D65 -0.40375 -0.00026 0.00000 -0.02474 -0.02561 -0.42936 D66 0.01308 0.00007 0.00000 -0.06362 -0.06363 -0.05056 D67 -3.13778 0.00034 0.00000 -0.06861 -0.06870 3.07671 D68 1.78260 0.00017 0.00000 0.02773 0.02599 1.80859 D69 -1.34475 0.00034 0.00000 0.05386 0.05193 -1.29282 D70 -0.13759 0.00019 0.00000 0.02162 0.02266 -0.11493 D71 3.01825 0.00036 0.00000 0.04775 0.04860 3.06685 D72 -2.80990 0.00073 0.00000 0.07481 0.07521 -2.73469 D73 0.34593 0.00089 0.00000 0.10094 0.10115 0.44708 D74 0.10099 -0.00056 0.00000 -0.12001 -0.12047 -0.01949 D75 2.30040 -0.00057 0.00000 -0.15139 -0.15215 2.14825 D76 -1.93490 -0.00092 0.00000 -0.15511 -0.15561 -2.09051 D77 -2.11379 0.00020 0.00000 -0.09911 -0.09877 -2.21256 D78 0.08562 0.00018 0.00000 -0.13048 -0.13046 -0.04483 D79 2.13351 -0.00016 0.00000 -0.13421 -0.13391 1.99960 D80 2.13927 0.00005 0.00000 -0.10970 -0.10969 2.02958 D81 -1.94450 0.00004 0.00000 -0.14108 -0.14137 -2.08587 D82 0.10338 -0.00031 0.00000 -0.14480 -0.14482 -0.04144 D83 -0.10362 0.00018 0.00000 0.07929 0.07918 -0.02444 D84 3.04614 -0.00004 0.00000 0.08364 0.08357 3.12970 D85 0.14830 -0.00027 0.00000 -0.06480 -0.06484 0.08346 D86 -3.00592 -0.00046 0.00000 -0.08855 -0.08948 -3.09541 Item Value Threshold Converged? Maximum Force 0.014033 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.274967 0.001800 NO RMS Displacement 0.077108 0.001200 NO Predicted change in Energy=-1.568633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904758 0.768390 -0.169471 2 6 0 -1.651629 0.382862 0.179513 3 6 0 -2.228058 3.057352 0.146376 4 6 0 -3.228387 2.148901 -0.157379 5 1 0 -3.595304 0.092221 -0.629826 6 1 0 -4.139075 2.503141 -0.596853 7 6 0 -0.559770 1.502773 -1.623195 8 1 0 -0.817298 0.624500 -2.158589 9 6 0 -1.166874 2.734815 -1.690360 10 1 0 -1.966412 2.986346 -2.345452 11 1 0 -2.409004 4.110631 0.046113 12 1 0 -1.332622 -0.618983 -0.031234 13 6 0 -1.196673 2.676571 1.203221 14 1 0 -0.296005 3.256770 1.102825 15 1 0 -1.638462 2.947939 2.152417 16 6 0 -0.856323 1.153510 1.211971 17 1 0 0.198400 0.986793 1.071906 18 1 0 -1.107328 0.745212 2.184828 19 6 0 0.816207 1.683045 -1.135006 20 6 0 -0.134890 3.772031 -1.374159 21 8 0 1.015397 3.079394 -0.982410 22 8 0 1.675579 0.895847 -0.870352 23 8 0 -0.221942 4.958414 -1.389170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356744 0.000000 3 C 2.407703 2.736105 0.000000 4 C 1.417988 2.391350 1.384995 0.000000 5 H 1.070506 2.125411 3.356167 2.141907 0.000000 6 H 2.171532 3.359421 2.124035 1.071436 2.471701 7 C 2.855102 2.386654 2.886397 3.112494 3.491548 8 H 2.887003 2.494237 3.636191 3.484536 3.215238 9 C 3.033179 3.043534 2.145633 2.634988 3.742366 10 H 3.245723 3.640421 2.506533 2.661120 3.737997 11 H 3.385679 3.806268 1.073401 2.135693 4.244033 12 H 2.101316 1.072321 3.787980 3.357234 2.446192 13 C 2.905683 2.552659 1.525015 2.501506 3.973960 14 H 3.823136 3.309014 2.165039 3.378514 4.888949 15 H 3.427113 3.236070 2.093751 2.915730 4.441310 16 C 2.500557 1.514062 2.577162 2.914208 3.467069 17 H 3.349374 2.140959 3.321373 3.821584 4.253039 18 H 2.962097 2.109230 3.279834 3.457624 3.812964 19 C 3.951511 3.083610 3.577459 4.187066 4.716710 20 C 4.259730 4.025029 2.684054 3.699301 5.105830 21 O 4.622686 3.966659 3.434334 4.422239 5.505096 22 O 4.635404 3.526427 4.576486 5.111493 5.337216 23 O 5.122643 5.043853 3.161715 4.295275 5.969590 6 7 8 9 10 6 H 0.000000 7 C 3.855586 0.000000 8 H 4.123411 1.060345 0.000000 9 C 3.175438 1.375142 2.189720 0.000000 10 H 2.830469 2.168245 2.633192 1.063801 0.000000 11 H 2.447565 3.606547 4.421239 2.539901 2.679457 12 H 4.236008 2.762878 2.517429 3.745416 4.330785 13 C 3.453704 3.126033 3.956854 2.894321 3.644385 14 H 4.269198 3.252270 4.223436 2.971992 3.841094 15 H 3.742913 4.184176 4.965628 3.877467 4.509973 16 C 3.983693 2.871950 3.412045 3.319713 4.152932 17 H 4.888533 2.846862 3.405730 3.542551 4.512533 18 H 4.474321 3.921066 4.354763 4.356507 5.126806 19 C 5.051434 1.471102 2.199223 2.312413 3.302536 20 C 4.271743 2.322084 3.314810 1.496927 2.217021 21 O 5.200895 2.318941 3.281566 2.319965 3.279897 22 O 6.038907 2.435552 2.819152 3.483354 4.450865 23 O 4.690423 3.479993 4.441764 2.434749 2.801197 11 12 13 14 15 11 H 0.000000 12 H 4.851168 0.000000 13 C 2.205714 3.521795 0.000000 14 H 2.512068 4.169188 1.076064 0.000000 15 H 2.526283 4.193424 1.081569 1.731823 0.000000 16 C 3.537599 2.216789 1.560650 2.179351 2.171671 17 H 4.196328 2.477794 2.195182 2.323400 2.896146 18 H 4.194581 2.612033 2.168336 2.852525 2.266089 19 C 4.205973 3.336932 3.241310 2.953221 4.293310 20 C 2.702484 4.745421 2.995047 2.535134 3.921300 21 O 3.721268 4.482848 3.135683 2.469705 4.109427 22 O 5.278121 3.471038 3.964911 3.654384 4.932655 23 O 2.749912 5.846791 3.588509 3.018463 4.311772 16 17 18 19 20 16 C 0.000000 17 H 1.076965 0.000000 18 H 1.084510 1.732594 0.000000 19 C 2.930199 2.395185 3.949787 0.000000 20 C 3.750358 3.721809 4.772175 2.307736 0.000000 21 O 3.468094 3.044122 4.470544 1.418716 1.398704 22 O 3.288311 2.441863 4.135382 1.195090 3.435702 23 O 4.652490 4.691200 5.595394 3.445344 1.189667 21 22 23 21 O 0.000000 22 O 2.283916 0.000000 23 O 2.286302 4.513780 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 -2.451091 -0.114617 -0.755062 2 6 0 -1.780644 -1.145410 -0.181721 3 6 0 -0.988264 1.407373 0.402830 4 6 0 -2.074491 1.214321 -0.434457 5 1 0 -3.122187 -0.264958 -1.575435 6 1 0 -2.452381 2.043233 -0.998444 7 6 0 0.327375 -0.622961 -1.171376 8 1 0 -0.064715 -1.168444 -1.991769 9 6 0 0.443682 0.741856 -1.049878 10 1 0 0.193368 1.445574 -1.807373 11 1 0 -0.604559 2.396270 0.567281 12 1 0 -1.905815 -2.135796 -0.573308 13 6 0 -0.777007 0.432173 1.556098 14 1 0 0.242511 0.442718 1.900170 15 1 0 -1.384523 0.806360 2.368932 16 6 0 -1.214612 -1.027116 1.217564 17 1 0 -0.402069 -1.721086 1.351848 18 1 0 -1.994681 -1.326971 1.908752 19 6 0 1.299611 -1.259476 -0.269297 20 6 0 1.609289 1.024488 -0.154183 21 8 0 2.039520 -0.212173 0.337698 22 8 0 1.507898 -2.406538 -0.006414 23 8 0 2.094076 2.066125 0.154497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086316 0.8874344 0.6716529 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 821.3252157725 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= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 -0.024165 0.000838 0.015094 Ang= -3.27 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) = -605.599942743 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 -0.011981436 0.020805015 0.000388128 2 6 0.006187126 -0.001236298 -0.000175044 3 6 -0.011599218 -0.009038771 0.003949012 4 6 0.013902384 -0.004107138 0.003949078 5 1 0.001452865 -0.002777556 -0.001992539 6 1 -0.001607124 -0.002580841 -0.001267558 7 6 -0.001859886 0.000652676 -0.000266727 8 1 -0.001427883 -0.000893588 -0.001485288 9 6 0.009670576 -0.002148660 -0.002599082 10 1 -0.001224641 0.001845328 0.001576901 11 1 -0.000925166 0.000367349 -0.001842421 12 1 0.000883224 -0.001498815 0.002420054 13 6 0.001695553 -0.001340319 -0.004358281 14 1 0.001499868 0.002129723 -0.000450041 15 1 -0.000365575 -0.000396251 0.001593619 16 6 -0.001081656 0.001316599 0.000194776 17 1 0.000414304 -0.001105251 0.001758295 18 1 -0.001211049 -0.000771916 -0.000005104 19 6 0.003039993 0.005286052 -0.000400869 20 6 0.000328746 -0.009803393 0.001704490 21 8 -0.006254377 -0.001524829 -0.000629159 22 8 -0.003968088 0.005702923 -0.002070811 23 8 0.004431462 0.001117960 0.000008569 ------------------------------------------------------------------- Cartesian Forces: Max 0.020805015 RMS 0.004705668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013123076 RMS 0.002170936 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 23 25 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 --- -0.09233 -0.00015 0.00167 0.00497 0.01030 Eigenvalues --- 0.01228 0.01656 0.01843 0.02168 0.02366 Eigenvalues --- 0.02683 0.02911 0.02993 0.03262 0.03566 Eigenvalues --- 0.03764 0.04458 0.04547 0.04748 0.04798 Eigenvalues --- 0.05149 0.05350 0.05625 0.06092 0.06861 Eigenvalues --- 0.07761 0.08711 0.09341 0.09792 0.10274 Eigenvalues --- 0.10557 0.11565 0.11708 0.13161 0.14400 Eigenvalues --- 0.15487 0.17156 0.19812 0.20994 0.23889 Eigenvalues --- 0.24999 0.27308 0.28630 0.29051 0.29602 Eigenvalues --- 0.29719 0.29868 0.29977 0.30119 0.30162 Eigenvalues --- 0.30275 0.30643 0.31020 0.31533 0.32414 Eigenvalues --- 0.32945 0.35281 0.36662 0.38319 0.43567 Eigenvalues --- 0.62990 0.71694 0.94385 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D60 1 0.60027 0.52264 0.19412 -0.14595 0.13040 D58 R1 D65 D73 D3 1 -0.12868 -0.12744 0.12007 -0.11581 -0.11455 RFO step: Lambda0=8.044878215D-06 Lambda=-4.65294627D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.05307914 RMS(Int)= 0.00148831 Iteration 2 RMS(Cart)= 0.00173598 RMS(Int)= 0.00071152 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00071152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56387 0.00614 0.00000 0.00569 0.00553 2.56940 R2 2.67961 -0.01312 0.00000 -0.00665 -0.00665 2.67296 R3 2.02296 0.00167 0.00000 0.00060 0.00060 2.02356 R4 4.51012 0.00120 0.00000 -0.17452 -0.17449 4.33563 R5 2.02639 0.00119 0.00000 0.00050 0.00050 2.02689 R6 2.86116 -0.00162 0.00000 0.00671 0.00699 2.86815 R7 2.61726 -0.00858 0.00000 -0.00617 -0.00601 2.61125 R8 4.05466 0.00295 0.00000 0.16496 0.16473 4.21938 R9 2.02843 0.00069 0.00000 -0.00060 -0.00060 2.02784 R10 2.88186 -0.00012 0.00000 -0.00756 -0.00763 2.87423 R11 2.02472 0.00103 0.00000 0.00072 0.00072 2.02544 R12 2.00376 0.00184 0.00000 0.00218 0.00218 2.00594 R13 2.59864 -0.00504 0.00000 -0.00421 -0.00415 2.59449 R14 2.77998 -0.00140 0.00000 0.01877 0.01848 2.79846 R15 2.01029 0.00039 0.00000 -0.00276 -0.00276 2.00753 R16 2.82878 -0.00229 0.00000 -0.02212 -0.02168 2.80710 R17 2.03347 0.00245 0.00000 -0.00034 -0.00034 2.03313 R18 2.04387 0.00145 0.00000 0.00178 0.00178 2.04565 R19 2.94920 -0.00180 0.00000 0.00024 0.00051 2.94972 R20 2.03517 0.00035 0.00000 0.00108 0.00108 2.03625 R21 2.04943 0.00057 0.00000 -0.00041 -0.00041 2.04902 R22 2.68098 -0.00776 0.00000 -0.02114 -0.02156 2.65943 R23 2.25839 -0.00707 0.00000 -0.00458 -0.00458 2.25381 R24 2.64317 -0.00840 0.00000 0.01319 0.01320 2.65637 R25 2.24815 0.00079 0.00000 0.00216 0.00216 2.25031 A1 2.07745 0.00051 0.00000 -0.00567 -0.00562 2.07183 A2 2.12578 -0.00312 0.00000 0.00133 0.00122 2.12700 A3 2.06166 0.00255 0.00000 0.00279 0.00279 2.06445 A4 1.66586 -0.00259 0.00000 0.01610 0.01666 1.68252 A5 2.08254 0.00209 0.00000 0.00700 0.00644 2.08899 A6 2.11289 -0.00129 0.00000 -0.02210 -0.02375 2.08914 A7 1.72526 0.00024 0.00000 -0.01891 -0.01858 1.70669 A8 1.60672 0.00306 0.00000 0.06698 0.06717 1.67390 A9 2.04125 -0.00104 0.00000 -0.00608 -0.00642 2.03483 A10 1.64173 -0.00052 0.00000 -0.01414 -0.01380 1.62793 A11 2.09600 -0.00045 0.00000 0.00568 0.00470 2.10070 A12 2.06768 0.00107 0.00000 0.01354 0.01261 2.08029 A13 1.72229 -0.00061 0.00000 -0.02011 -0.01944 1.70285 A14 1.79386 0.00045 0.00000 -0.03512 -0.03562 1.75823 A15 2.00838 -0.00028 0.00000 0.01475 0.01396 2.02234 A16 2.06646 0.00225 0.00000 0.00410 0.00443 2.07089 A17 2.10874 -0.00402 0.00000 -0.00065 -0.00099 2.10776 A18 2.07944 0.00183 0.00000 0.00137 0.00118 2.08062 A19 1.45212 0.00080 0.00000 0.07782 0.07838 1.53050 A20 1.82898 -0.00073 0.00000 0.04089 0.03939 1.86838 A21 1.80775 0.00123 0.00000 -0.05552 -0.05493 1.75283 A22 2.22712 -0.00021 0.00000 -0.00557 -0.00945 2.21768 A23 2.09005 0.00139 0.00000 -0.01207 -0.01163 2.07842 A24 1.89585 -0.00158 0.00000 -0.01155 -0.01122 1.88462 A25 1.88727 0.00015 0.00000 -0.02165 -0.02302 1.86425 A26 1.69097 -0.00210 0.00000 -0.07217 -0.07130 1.61968 A27 1.62681 0.00201 0.00000 -0.00452 -0.00320 1.62361 A28 2.18185 0.00078 0.00000 0.02511 0.02233 2.20418 A29 1.88191 -0.00103 0.00000 0.01300 0.01191 1.89381 A30 2.07646 0.00042 0.00000 0.02100 0.01867 2.09513 A31 1.94635 0.00027 0.00000 0.00597 0.00615 1.95250 A32 1.84345 -0.00041 0.00000 0.00098 0.00102 1.84447 A33 1.97692 -0.00004 0.00000 -0.00814 -0.00875 1.96817 A34 1.86344 0.00003 0.00000 -0.00340 -0.00343 1.86002 A35 1.92217 0.00073 0.00000 0.01544 0.01539 1.93756 A36 1.90606 -0.00065 0.00000 -0.01195 -0.01156 1.89450 A37 1.95882 -0.00208 0.00000 0.00446 0.00411 1.96293 A38 1.92511 0.00035 0.00000 0.01165 0.01165 1.93677 A39 1.87392 0.00040 0.00000 -0.01621 -0.01616 1.85777 A40 1.94327 0.00150 0.00000 0.00755 0.00720 1.95048 A41 1.89860 0.00047 0.00000 -0.00889 -0.00855 1.89006 A42 1.85986 -0.00061 0.00000 -0.00013 -0.00009 1.85977 A43 1.86254 0.00122 0.00000 0.00300 0.00224 1.86478 A44 2.29877 0.00090 0.00000 -0.01168 -0.01130 2.28747 A45 2.12178 -0.00212 0.00000 0.00863 0.00900 2.13079 A46 1.85772 0.00140 0.00000 -0.00398 -0.00373 1.85399 A47 2.26253 0.00414 0.00000 0.01419 0.01394 2.27646 A48 2.16222 -0.00552 0.00000 -0.00933 -0.00959 2.15263 A49 1.91963 0.00001 0.00000 0.00004 -0.00060 1.91903 D1 -1.10358 -0.00142 0.00000 -0.03613 -0.03570 -1.13928 D2 -2.90729 -0.00063 0.00000 -0.02528 -0.02552 -2.93281 D3 0.56694 0.00039 0.00000 0.04920 0.04884 0.61577 D4 1.82976 -0.00144 0.00000 -0.04458 -0.04423 1.78553 D5 0.02605 -0.00064 0.00000 -0.03373 -0.03404 -0.00800 D6 -2.78291 0.00037 0.00000 0.04076 0.04031 -2.74260 D7 0.05633 -0.00022 0.00000 -0.02556 -0.02589 0.03044 D8 2.94138 0.00029 0.00000 -0.00410 -0.00440 2.93697 D9 -2.88467 0.00046 0.00000 -0.01730 -0.01753 -2.90220 D10 0.00038 0.00098 0.00000 0.00415 0.00395 0.00433 D11 -1.46173 -0.00078 0.00000 0.04765 0.04648 -1.41525 D12 0.75772 -0.00084 0.00000 0.06270 0.06473 0.82245 D13 2.74394 -0.00238 0.00000 0.04359 0.04426 2.78820 D14 0.64739 0.00081 0.00000 0.05486 0.05313 0.70052 D15 2.86684 0.00075 0.00000 0.06991 0.07138 2.93822 D16 -1.43013 -0.00078 0.00000 0.05080 0.05092 -1.37921 D17 2.70143 0.00038 0.00000 0.05939 0.05724 2.75867 D18 -1.36231 0.00032 0.00000 0.07444 0.07549 -1.28682 D19 0.62391 -0.00122 0.00000 0.05533 0.05503 0.67893 D20 -0.55149 0.00073 0.00000 -0.07379 -0.07368 -0.62517 D21 -2.72927 0.00003 0.00000 -0.09571 -0.09527 -2.82454 D22 1.53402 0.00034 0.00000 -0.09257 -0.09209 1.44193 D23 1.15223 -0.00059 0.00000 -0.01646 -0.01742 1.13481 D24 -1.02556 -0.00129 0.00000 -0.03838 -0.03901 -1.06456 D25 -3.04545 -0.00098 0.00000 -0.03525 -0.03583 -3.08128 D26 2.91520 0.00114 0.00000 -0.00348 -0.00406 2.91114 D27 0.73742 0.00044 0.00000 -0.02541 -0.02565 0.71176 D28 -1.28248 0.00076 0.00000 -0.02227 -0.02248 -1.30495 D29 1.22157 0.00078 0.00000 -0.02887 -0.02956 1.19201 D30 -1.66787 0.00115 0.00000 -0.04964 -0.05037 -1.71824 D31 3.01012 -0.00034 0.00000 -0.05993 -0.05987 2.95025 D32 0.12068 0.00003 0.00000 -0.08071 -0.08068 0.04000 D33 -0.64430 0.00031 0.00000 0.01704 0.01721 -0.62709 D34 2.74945 0.00068 0.00000 -0.00374 -0.00360 2.74585 D35 -1.27079 0.00042 0.00000 0.07661 0.07561 -1.19518 D36 1.00450 0.00026 0.00000 0.05733 0.05761 1.06211 D37 3.09364 0.00075 0.00000 0.06827 0.06809 -3.12145 D38 2.89554 0.00110 0.00000 0.07745 0.07679 2.97233 D39 -1.11236 0.00094 0.00000 0.05817 0.05879 -1.05357 D40 0.97679 0.00143 0.00000 0.06911 0.06927 1.04605 D41 0.83071 0.00148 0.00000 0.07892 0.07787 0.90858 D42 3.10600 0.00132 0.00000 0.05964 0.05987 -3.11732 D43 -1.08804 0.00181 0.00000 0.07058 0.07035 -1.01769 D44 2.77306 0.00037 0.00000 -0.02621 -0.02646 2.74660 D45 -1.49236 0.00030 0.00000 -0.02670 -0.02686 -1.51922 D46 0.59298 -0.00079 0.00000 -0.04530 -0.04518 0.54780 D47 0.99511 0.00036 0.00000 0.00706 0.00728 1.00240 D48 3.01288 0.00029 0.00000 0.00657 0.00688 3.01977 D49 -1.18497 -0.00080 0.00000 -0.01204 -0.01143 -1.19640 D50 -0.85632 0.00092 0.00000 0.04440 0.04460 -0.81172 D51 1.16145 0.00085 0.00000 0.04392 0.04420 1.20565 D52 -3.03640 -0.00024 0.00000 0.02531 0.02589 -3.01051 D53 0.28500 -0.00214 0.00000 -0.07309 -0.07391 0.21108 D54 -1.67930 0.00012 0.00000 0.02975 0.03036 -1.64894 D55 2.02376 -0.00023 0.00000 -0.08139 -0.08190 1.94186 D56 1.90465 -0.00173 0.00000 0.05829 0.05703 1.96168 D57 -0.05964 0.00053 0.00000 0.16112 0.16130 0.10166 D58 -2.63977 0.00018 0.00000 0.04999 0.04905 -2.59072 D59 -1.63826 -0.00255 0.00000 -0.02430 -0.02469 -1.66295 D60 2.68063 -0.00029 0.00000 0.07853 0.07958 2.76021 D61 0.10051 -0.00064 0.00000 -0.03260 -0.03267 0.06783 D62 -1.98809 0.00156 0.00000 0.04044 0.04105 -1.94703 D63 1.13918 0.00131 0.00000 0.03631 0.03683 1.17601 D64 2.72656 -0.00042 0.00000 -0.01652 -0.01675 2.70981 D65 -0.42936 -0.00067 0.00000 -0.02066 -0.02097 -0.45033 D66 -0.05056 0.00068 0.00000 0.05674 0.05676 0.00620 D67 3.07671 0.00043 0.00000 0.05260 0.05254 3.12925 D68 1.80859 0.00070 0.00000 -0.02554 -0.02628 1.78232 D69 -1.29282 0.00020 0.00000 -0.04994 -0.05073 -1.34355 D70 -0.11493 -0.00001 0.00000 -0.00314 -0.00261 -0.11754 D71 3.06685 -0.00051 0.00000 -0.02754 -0.02707 3.03978 D72 -2.73469 -0.00050 0.00000 -0.10816 -0.10818 -2.84287 D73 0.44708 -0.00100 0.00000 -0.13256 -0.13263 0.31445 D74 -0.01949 0.00128 0.00000 0.06978 0.06975 0.05027 D75 2.14825 0.00132 0.00000 0.09418 0.09396 2.24221 D76 -2.09051 0.00174 0.00000 0.09297 0.09276 -1.99774 D77 -2.21256 0.00038 0.00000 0.05582 0.05603 -2.15654 D78 -0.04483 0.00042 0.00000 0.08022 0.08024 0.03540 D79 1.99960 0.00084 0.00000 0.07900 0.07904 2.07864 D80 2.02958 0.00031 0.00000 0.05805 0.05822 2.08781 D81 -2.08587 0.00035 0.00000 0.08245 0.08243 -2.00344 D82 -0.04144 0.00077 0.00000 0.08123 0.08124 0.03980 D83 -0.02444 -0.00069 0.00000 -0.05823 -0.05818 -0.08262 D84 3.12970 -0.00050 0.00000 -0.05440 -0.05423 3.07548 D85 0.08346 0.00043 0.00000 0.03863 0.03856 0.12202 D86 -3.09541 0.00116 0.00000 0.06194 0.06151 -3.03390 Item Value Threshold Converged? Maximum Force 0.013123 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.192411 0.001800 NO RMS Displacement 0.053013 0.001200 NO Predicted change in Energy=-2.562287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865590 0.760577 -0.178845 2 6 0 -1.585832 0.424402 0.134054 3 6 0 -2.279053 3.064972 0.182127 4 6 0 -3.239107 2.124241 -0.138387 5 1 0 -3.537070 0.063959 -0.637651 6 1 0 -4.172342 2.449617 -0.553115 7 6 0 -0.600051 1.487287 -1.644258 8 1 0 -0.855784 0.643411 -2.235230 9 6 0 -1.147646 2.744261 -1.715890 10 1 0 -1.972260 3.037486 -2.318050 11 1 0 -2.479893 4.111016 0.051870 12 1 0 -1.230802 -0.566165 -0.073724 13 6 0 -1.213177 2.716740 1.209751 14 1 0 -0.333893 3.326488 1.097536 15 1 0 -1.641593 2.966848 2.171903 16 6 0 -0.846094 1.199596 1.208974 17 1 0 0.217681 1.046139 1.132036 18 1 0 -1.151630 0.775041 2.158761 19 6 0 0.786568 1.620670 -1.141754 20 6 0 -0.102475 3.735318 -1.352572 21 8 0 1.010159 2.992466 -0.921082 22 8 0 1.620252 0.798422 -0.915193 23 8 0 -0.125596 4.925683 -1.375552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359669 0.000000 3 C 2.405112 2.730472 0.000000 4 C 1.414472 2.386838 1.381813 0.000000 5 H 1.070824 2.129032 3.355699 2.140749 0.000000 6 H 2.168071 3.356148 2.122212 1.071819 2.470239 7 C 2.794317 2.294315 2.940037 3.104509 3.415436 8 H 2.877806 2.488864 3.705843 3.502833 3.174479 9 C 3.041190 2.999341 2.232802 2.692053 3.749128 10 H 3.249392 3.604213 2.519079 2.681389 3.756892 11 H 3.380449 3.794368 1.073085 2.135388 4.239308 12 H 2.108038 1.072586 3.788066 3.357939 2.456408 13 C 2.912944 2.559456 1.520977 2.504581 3.981284 14 H 3.823943 3.304203 2.165644 3.378340 4.890329 15 H 3.448452 3.258830 2.091696 2.932487 4.462420 16 C 2.489407 1.517759 2.566596 2.897735 3.455582 17 H 3.362517 2.152948 3.348387 3.837404 4.265516 18 H 2.898667 2.100218 3.228304 3.384493 3.743779 19 C 3.873656 2.947376 3.638228 4.179281 4.622912 20 C 4.226289 3.920787 2.746298 3.729380 5.078034 21 O 4.533616 3.800978 3.470050 4.407118 5.416067 22 O 4.546033 3.394081 4.641760 5.096527 5.216745 23 O 5.127161 4.967165 3.244378 4.367219 5.984898 6 7 8 9 10 6 H 0.000000 7 C 3.857193 0.000000 8 H 4.134181 1.061497 0.000000 9 C 3.253866 1.372944 2.183683 0.000000 10 H 2.881137 2.177170 2.642910 1.062339 0.000000 11 H 2.447578 3.646178 4.460140 2.601515 2.650788 12 H 4.239978 2.661031 2.505159 3.696288 4.309647 13 C 3.454810 3.167467 4.036623 2.926505 3.622770 14 H 4.269338 3.312241 4.310291 2.986060 3.799210 15 H 3.754722 4.223387 5.043677 3.925362 4.502666 16 C 3.966288 2.878235 3.488837 3.321409 4.133520 17 H 4.907320 2.927645 3.557106 3.585864 4.545811 18 H 4.391261 3.908258 4.405906 4.346350 5.082708 19 C 5.062059 1.480883 2.201828 2.309389 3.316952 20 C 4.342347 2.320842 3.302492 1.485455 2.217027 21 O 5.223830 2.319768 3.275178 2.312888 3.293686 22 O 6.034210 2.436352 2.810210 3.476876 4.459546 23 O 4.814920 3.481361 4.428326 2.432903 2.804239 11 12 13 14 15 11 H 0.000000 12 H 4.842729 0.000000 13 C 2.211168 3.524924 0.000000 14 H 2.512811 4.162817 1.075884 0.000000 15 H 2.550766 4.206397 1.082511 1.730227 0.000000 16 C 3.533349 2.216129 1.560922 2.190534 2.164078 17 H 4.223404 2.480219 2.200978 2.346363 2.868335 18 H 4.163172 2.605589 2.162082 2.881800 2.245941 19 C 4.277422 3.161126 3.275657 3.029797 4.323018 20 C 2.786705 4.627238 2.972652 2.494739 3.921907 21 O 3.791867 4.289962 3.091876 2.448033 4.074187 22 O 5.359074 3.270883 4.027859 3.776358 4.987170 23 O 2.871225 5.751228 3.570162 2.952453 4.326629 16 17 18 19 20 16 C 0.000000 17 H 1.077537 0.000000 18 H 1.084294 1.732822 0.000000 19 C 2.892889 2.413263 3.919833 0.000000 20 C 3.680268 3.675250 4.710989 2.303602 0.000000 21 O 3.346221 2.937942 4.367578 1.407307 1.405691 22 O 3.279616 2.493935 4.139211 1.192664 3.432848 23 O 4.591581 4.632137 5.547246 3.436541 1.190811 21 22 23 21 O 0.000000 22 O 2.277296 0.000000 23 O 2.287752 4.504908 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 -2.404623 -0.251044 -0.753347 2 6 0 -1.640359 -1.197733 -0.146403 3 6 0 -1.092192 1.428683 0.360478 4 6 0 -2.140409 1.111840 -0.482290 5 1 0 -3.059270 -0.488984 -1.566664 6 1 0 -2.587918 1.885318 -1.074120 7 6 0 0.330709 -0.634412 -1.176667 8 1 0 0.002768 -1.195765 -2.015781 9 6 0 0.454005 0.730302 -1.091054 10 1 0 0.156469 1.435934 -1.827341 11 1 0 -0.754942 2.443562 0.448773 12 1 0 -1.692380 -2.216075 -0.479141 13 6 0 -0.795394 0.525046 1.547374 14 1 0 0.221355 0.626746 1.884127 15 1 0 -1.424487 0.883153 2.352254 16 6 0 -1.146443 -0.970501 1.270638 17 1 0 -0.320872 -1.623662 1.500632 18 1 0 -1.959405 -1.256622 1.928605 19 6 0 1.305179 -1.241055 -0.241035 20 6 0 1.575199 1.045534 -0.169029 21 8 0 1.982606 -0.179469 0.387170 22 8 0 1.536141 -2.381957 0.018672 23 8 0 2.074334 2.089729 0.111240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022774 0.8967782 0.6807471 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 822.7643695568 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.016957 0.001566 -0.013359 Ang= 2.48 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) = -605.601745619 A.U. after 14 cycles NFock= 14 Conv=0.90D-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 -0.012534528 0.018570792 -0.000030817 2 6 0.006840234 -0.002392169 0.001336831 3 6 -0.008259741 -0.009438387 -0.000730194 4 6 0.011984069 -0.001355546 0.005093290 5 1 0.001561282 -0.002402070 -0.002139716 6 1 -0.000776331 -0.002462617 -0.002095809 7 6 0.001227864 0.002398268 -0.001288106 8 1 -0.002457628 -0.001434358 0.000032388 9 6 0.003392098 -0.001897701 0.002501464 10 1 0.000836183 0.001180037 -0.001429597 11 1 -0.001284288 0.000500535 0.000022387 12 1 0.000574708 -0.001281494 0.001840837 13 6 0.000087415 -0.001328201 -0.002528619 14 1 0.001479988 0.001105736 -0.000667525 15 1 -0.000230347 0.000204096 0.001174093 16 6 -0.001145242 0.000958522 0.000524861 17 1 0.000303213 -0.000357248 0.000519427 18 1 -0.000230628 -0.000853943 0.000027003 19 6 0.000412259 0.004316909 -0.000627343 20 6 0.001347094 -0.006694367 0.000456749 21 8 -0.005144722 0.000953080 -0.002823397 22 8 -0.001183080 0.003153720 -0.000842311 23 8 0.003200127 -0.001443593 0.001674103 ------------------------------------------------------------------- Cartesian Forces: Max 0.018570792 RMS 0.004001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011102805 RMS 0.001864391 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 23 25 38 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 --- -0.08888 0.00068 0.00363 0.00553 0.00917 Eigenvalues --- 0.01394 0.01656 0.01842 0.02182 0.02325 Eigenvalues --- 0.02649 0.02837 0.02982 0.03273 0.03570 Eigenvalues --- 0.03742 0.04478 0.04537 0.04751 0.04826 Eigenvalues --- 0.05166 0.05331 0.05623 0.06130 0.06882 Eigenvalues --- 0.07950 0.08792 0.09369 0.09803 0.10278 Eigenvalues --- 0.10571 0.11587 0.11739 0.13182 0.14374 Eigenvalues --- 0.15530 0.17260 0.19861 0.21034 0.24081 Eigenvalues --- 0.25892 0.27459 0.29005 0.29205 0.29635 Eigenvalues --- 0.29760 0.29875 0.29981 0.30129 0.30167 Eigenvalues --- 0.30290 0.30682 0.31254 0.31584 0.32568 Eigenvalues --- 0.33595 0.35487 0.36674 0.38502 0.43693 Eigenvalues --- 0.62917 0.72152 0.94935 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 -0.60853 -0.51724 -0.18335 0.14451 0.13324 D60 D65 D3 R1 D73 1 -0.12705 -0.12416 0.11747 0.11552 0.11034 RFO step: Lambda0=6.418682823D-07 Lambda=-3.10301448D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04917593 RMS(Int)= 0.00093262 Iteration 2 RMS(Cart)= 0.00115488 RMS(Int)= 0.00029684 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00029684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56940 0.00686 0.00000 0.02221 0.02219 2.59159 R2 2.67296 -0.01110 0.00000 -0.03465 -0.03465 2.63831 R3 2.02356 0.00150 0.00000 0.00524 0.00524 2.02880 R4 4.33563 0.00092 0.00000 -0.05110 -0.05114 4.28449 R5 2.02689 0.00102 0.00000 0.00282 0.00282 2.02971 R6 2.86815 -0.00161 0.00000 -0.00049 -0.00036 2.86779 R7 2.61125 -0.00858 0.00000 -0.03005 -0.03003 2.58122 R8 4.21938 0.00138 0.00000 0.07449 0.07435 4.29373 R9 2.02784 0.00073 0.00000 0.00227 0.00227 2.03011 R10 2.87423 0.00011 0.00000 -0.00194 -0.00185 2.87238 R11 2.02544 0.00074 0.00000 0.00245 0.00245 2.02789 R12 2.00594 0.00171 0.00000 0.00460 0.00460 2.01054 R13 2.59449 -0.00403 0.00000 -0.00488 -0.00534 2.58915 R14 2.79846 -0.00120 0.00000 0.00388 0.00381 2.80228 R15 2.00753 0.00049 0.00000 0.00141 0.00141 2.00894 R16 2.80710 -0.00171 0.00000 -0.00840 -0.00845 2.79866 R17 2.03313 0.00191 0.00000 0.00585 0.00585 2.03898 R18 2.04565 0.00118 0.00000 0.00391 0.00391 2.04956 R19 2.94972 -0.00153 0.00000 -0.00414 -0.00385 2.94586 R20 2.03625 0.00031 0.00000 0.00261 0.00261 2.03886 R21 2.04902 0.00042 0.00000 0.00084 0.00084 2.04986 R22 2.65943 -0.00522 0.00000 -0.01685 -0.01671 2.64272 R23 2.25381 -0.00316 0.00000 -0.00053 -0.00053 2.25328 R24 2.65637 -0.00810 0.00000 -0.02657 -0.02642 2.62995 R25 2.25031 -0.00154 0.00000 -0.00642 -0.00642 2.24388 A1 2.07183 0.00026 0.00000 0.00821 0.00805 2.07988 A2 2.12700 -0.00282 0.00000 -0.03276 -0.03271 2.09429 A3 2.06445 0.00248 0.00000 0.01969 0.01948 2.08393 A4 1.68252 -0.00255 0.00000 -0.02333 -0.02325 1.65928 A5 2.08899 0.00186 0.00000 0.00388 0.00392 2.09291 A6 2.08914 -0.00114 0.00000 -0.00375 -0.00376 2.08538 A7 1.70669 0.00017 0.00000 0.01543 0.01580 1.72249 A8 1.67390 0.00263 0.00000 0.02588 0.02552 1.69942 A9 2.03483 -0.00080 0.00000 -0.00692 -0.00713 2.02771 A10 1.62793 -0.00035 0.00000 -0.00929 -0.00936 1.61857 A11 2.10070 -0.00058 0.00000 0.00067 0.00050 2.10120 A12 2.08029 0.00109 0.00000 0.01402 0.01387 2.09416 A13 1.70285 -0.00027 0.00000 0.00848 0.00881 1.71166 A14 1.75823 0.00052 0.00000 -0.02572 -0.02600 1.73223 A15 2.02234 -0.00047 0.00000 -0.00347 -0.00349 2.01885 A16 2.07089 0.00201 0.00000 0.00646 0.00639 2.07728 A17 2.10776 -0.00369 0.00000 -0.02577 -0.02576 2.08199 A18 2.08062 0.00163 0.00000 0.01603 0.01594 2.09656 A19 1.53050 0.00011 0.00000 0.00790 0.00848 1.53898 A20 1.86838 -0.00061 0.00000 0.01713 0.01608 1.88446 A21 1.75283 0.00132 0.00000 -0.00859 -0.00812 1.74471 A22 2.21768 -0.00022 0.00000 -0.01038 -0.01024 2.20743 A23 2.07842 0.00114 0.00000 0.00747 0.00744 2.08586 A24 1.88462 -0.00117 0.00000 -0.00524 -0.00545 1.87918 A25 1.86425 0.00001 0.00000 -0.00558 -0.00698 1.85726 A26 1.61968 -0.00112 0.00000 -0.01700 -0.01666 1.60302 A27 1.62361 0.00194 0.00000 0.02377 0.02464 1.64825 A28 2.20418 0.00051 0.00000 0.00052 0.00082 2.20500 A29 1.89381 -0.00104 0.00000 -0.00092 -0.00125 1.89257 A30 2.09513 0.00028 0.00000 0.00170 0.00180 2.09693 A31 1.95250 0.00019 0.00000 -0.00747 -0.00748 1.94502 A32 1.84447 -0.00039 0.00000 0.00377 0.00386 1.84833 A33 1.96817 0.00019 0.00000 0.00248 0.00235 1.97053 A34 1.86002 0.00011 0.00000 -0.00172 -0.00174 1.85827 A35 1.93756 0.00013 0.00000 0.00223 0.00215 1.93972 A36 1.89450 -0.00028 0.00000 0.00079 0.00094 1.89544 A37 1.96293 -0.00201 0.00000 -0.00288 -0.00299 1.95994 A38 1.93677 0.00027 0.00000 -0.00106 -0.00096 1.93580 A39 1.85777 0.00056 0.00000 -0.00007 -0.00011 1.85766 A40 1.95048 0.00123 0.00000 -0.00249 -0.00262 1.94786 A41 1.89006 0.00048 0.00000 0.00792 0.00811 1.89816 A42 1.85977 -0.00047 0.00000 -0.00088 -0.00089 1.85888 A43 1.86478 0.00066 0.00000 -0.00079 -0.00111 1.86368 A44 2.28747 0.00111 0.00000 0.00069 0.00085 2.28832 A45 2.13079 -0.00177 0.00000 0.00008 0.00023 2.13102 A46 1.85399 0.00157 0.00000 0.00630 0.00600 1.85999 A47 2.27646 0.00320 0.00000 0.01054 0.01068 2.28714 A48 2.15263 -0.00476 0.00000 -0.01697 -0.01684 2.13579 A49 1.91903 0.00002 0.00000 0.00489 0.00478 1.92381 D1 -1.13928 -0.00123 0.00000 -0.02659 -0.02624 -1.16552 D2 -2.93281 -0.00033 0.00000 -0.03146 -0.03154 -2.96435 D3 0.61577 0.00006 0.00000 -0.01110 -0.01109 0.60468 D4 1.78553 -0.00135 0.00000 -0.05010 -0.04954 1.73599 D5 -0.00800 -0.00044 0.00000 -0.05497 -0.05485 -0.06284 D6 -2.74260 -0.00005 0.00000 -0.03462 -0.03440 -2.77700 D7 0.03044 0.00002 0.00000 -0.01537 -0.01539 0.01505 D8 2.93697 0.00002 0.00000 -0.02897 -0.02904 2.90794 D9 -2.90220 0.00079 0.00000 0.01384 0.01431 -2.88789 D10 0.00433 0.00079 0.00000 0.00023 0.00066 0.00499 D11 -1.41525 -0.00077 0.00000 0.06645 0.06629 -1.34896 D12 0.82245 -0.00108 0.00000 0.06150 0.06175 0.88420 D13 2.78820 -0.00203 0.00000 0.05784 0.05763 2.84583 D14 0.70052 0.00061 0.00000 0.06844 0.06822 0.76874 D15 2.93822 0.00030 0.00000 0.06349 0.06368 3.00190 D16 -1.37921 -0.00065 0.00000 0.05984 0.05956 -1.31965 D17 2.75867 0.00037 0.00000 0.06969 0.06993 2.82860 D18 -1.28682 0.00006 0.00000 0.06474 0.06539 -1.22143 D19 0.67893 -0.00088 0.00000 0.06108 0.06127 0.74020 D20 -0.62517 0.00117 0.00000 0.02223 0.02212 -0.60305 D21 -2.82454 0.00087 0.00000 0.02861 0.02864 -2.79590 D22 1.44193 0.00099 0.00000 0.03023 0.03025 1.47217 D23 1.13481 -0.00049 0.00000 0.00965 0.00933 1.14414 D24 -1.06456 -0.00078 0.00000 0.01603 0.01585 -1.04871 D25 -3.08128 -0.00067 0.00000 0.01765 0.01746 -3.06382 D26 2.91114 0.00093 0.00000 0.03954 0.03934 2.95048 D27 0.71176 0.00064 0.00000 0.04592 0.04586 0.75762 D28 -1.30495 0.00075 0.00000 0.04754 0.04747 -1.25749 D29 1.19201 0.00077 0.00000 -0.00168 -0.00228 1.18973 D30 -1.71824 0.00150 0.00000 0.01743 0.01721 -1.70103 D31 2.95025 0.00014 0.00000 0.00272 0.00244 2.95269 D32 0.04000 0.00088 0.00000 0.02183 0.02193 0.06193 D33 -0.62709 0.00015 0.00000 0.03090 0.03099 -0.59609 D34 2.74585 0.00089 0.00000 0.05001 0.05048 2.79633 D35 -1.19518 -0.00022 0.00000 0.06374 0.06328 -1.13190 D36 1.06211 -0.00014 0.00000 0.05526 0.05515 1.11726 D37 -3.12145 0.00021 0.00000 0.05752 0.05741 -3.06404 D38 2.97233 0.00048 0.00000 0.06357 0.06329 3.03562 D39 -1.05357 0.00056 0.00000 0.05509 0.05517 -0.99841 D40 1.04605 0.00091 0.00000 0.05735 0.05742 1.10348 D41 0.90858 0.00091 0.00000 0.07128 0.07102 0.97960 D42 -3.11732 0.00099 0.00000 0.06280 0.06290 -3.05442 D43 -1.01769 0.00134 0.00000 0.06506 0.06516 -0.95254 D44 2.74660 0.00013 0.00000 -0.02344 -0.02372 2.72287 D45 -1.51922 0.00013 0.00000 -0.02707 -0.02733 -1.54655 D46 0.54780 -0.00035 0.00000 -0.02238 -0.02245 0.52535 D47 1.00240 -0.00008 0.00000 -0.00109 -0.00072 1.00168 D48 3.01977 -0.00008 0.00000 -0.00472 -0.00433 3.01544 D49 -1.19640 -0.00056 0.00000 -0.00003 0.00056 -1.19584 D50 -0.81172 0.00009 0.00000 0.00428 0.00425 -0.80747 D51 1.20565 0.00009 0.00000 0.00065 0.00064 1.20629 D52 -3.01051 -0.00039 0.00000 0.00534 0.00552 -3.00499 D53 0.21108 -0.00166 0.00000 -0.07716 -0.07741 0.13368 D54 -1.64894 -0.00044 0.00000 -0.04971 -0.04952 -1.69846 D55 1.94186 0.00013 0.00000 -0.05317 -0.05313 1.88873 D56 1.96168 -0.00212 0.00000 -0.05721 -0.05766 1.90402 D57 0.10166 -0.00089 0.00000 -0.02976 -0.02977 0.07189 D58 -2.59072 -0.00033 0.00000 -0.03321 -0.03338 -2.62411 D59 -1.66295 -0.00240 0.00000 -0.07268 -0.07284 -1.73579 D60 2.76021 -0.00117 0.00000 -0.04523 -0.04495 2.71526 D61 0.06783 -0.00060 0.00000 -0.04868 -0.04856 0.01927 D62 -1.94703 0.00086 0.00000 0.02242 0.02332 -1.92371 D63 1.17601 0.00086 0.00000 0.02095 0.02169 1.19770 D64 2.70981 -0.00027 0.00000 0.01649 0.01649 2.72630 D65 -0.45033 -0.00027 0.00000 0.01502 0.01486 -0.43547 D66 0.00620 0.00036 0.00000 0.03592 0.03582 0.04202 D67 3.12925 0.00036 0.00000 0.03445 0.03418 -3.11976 D68 1.78232 0.00090 0.00000 0.04589 0.04504 1.82735 D69 -1.34355 0.00057 0.00000 0.05505 0.05428 -1.28927 D70 -0.11754 0.00035 0.00000 0.04316 0.04349 -0.07405 D71 3.03978 0.00001 0.00000 0.05233 0.05273 3.09251 D72 -2.84287 0.00077 0.00000 0.04026 0.04037 -2.80250 D73 0.31445 0.00044 0.00000 0.04943 0.04961 0.36406 D74 0.05027 0.00088 0.00000 0.00334 0.00318 0.05345 D75 2.24221 0.00064 0.00000 -0.00232 -0.00250 2.23971 D76 -1.99774 0.00106 0.00000 0.00007 -0.00009 -1.99783 D77 -2.15654 0.00037 0.00000 0.00960 0.00962 -2.14691 D78 0.03540 0.00013 0.00000 0.00395 0.00395 0.03935 D79 2.07864 0.00055 0.00000 0.00633 0.00635 2.08499 D80 2.08781 0.00034 0.00000 0.00995 0.00995 2.09775 D81 -2.00344 0.00009 0.00000 0.00429 0.00427 -1.99917 D82 0.03980 0.00052 0.00000 0.00668 0.00668 0.04647 D83 -0.08262 -0.00016 0.00000 -0.00846 -0.00827 -0.09090 D84 3.07548 -0.00020 0.00000 -0.00716 -0.00683 3.06865 D85 0.12202 -0.00010 0.00000 -0.01967 -0.01999 0.10203 D86 -3.03390 0.00029 0.00000 -0.02773 -0.02795 -3.06186 Item Value Threshold Converged? Maximum Force 0.011103 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.203053 0.001800 NO RMS Displacement 0.049302 0.001200 NO Predicted change in Energy=-1.799474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847770 0.769804 -0.182134 2 6 0 -1.555408 0.447063 0.144065 3 6 0 -2.330175 3.061305 0.200301 4 6 0 -3.245366 2.107585 -0.144061 5 1 0 -3.474695 0.047323 -0.669573 6 1 0 -4.174611 2.392247 -0.599081 7 6 0 -0.631687 1.482159 -1.649190 8 1 0 -0.939122 0.654330 -2.242601 9 6 0 -1.132722 2.756095 -1.706421 10 1 0 -1.943110 3.087761 -2.309264 11 1 0 -2.556503 4.103499 0.071075 12 1 0 -1.189714 -0.546667 -0.035953 13 6 0 -1.249497 2.743792 1.220948 14 1 0 -0.389862 3.384061 1.097324 15 1 0 -1.675264 2.984138 2.189074 16 6 0 -0.835902 1.240777 1.218936 17 1 0 0.233203 1.123068 1.133956 18 1 0 -1.120039 0.799555 2.168277 19 6 0 0.777257 1.572599 -1.195656 20 6 0 -0.058736 3.699587 -1.319515 21 8 0 1.035399 2.924360 -0.947028 22 8 0 1.600953 0.727987 -1.022644 23 8 0 -0.041861 4.886048 -1.275124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371410 0.000000 3 C 2.380155 2.727212 0.000000 4 C 1.396134 2.386693 1.365921 0.000000 5 H 1.073597 2.122607 3.339265 2.138559 0.000000 6 H 2.136977 3.346077 2.118630 1.073114 2.448167 7 C 2.751495 2.267256 2.966342 3.080241 3.331831 8 H 2.811013 2.473650 3.700855 3.440142 3.044997 9 C 3.034830 2.989079 2.272144 2.706437 3.727913 10 H 3.273532 3.625247 2.539377 2.710114 3.778704 11 H 3.355961 3.791707 1.074287 2.122378 4.224240 12 H 2.122172 1.074075 3.791296 3.358935 2.444470 13 C 2.901680 2.555039 1.520000 2.500300 3.974484 14 H 3.809549 3.300478 2.161859 3.365164 4.875647 15 H 3.449735 3.260855 2.095252 2.945689 4.476013 16 C 2.496483 1.517570 2.566085 2.900799 3.457460 17 H 3.368870 2.153137 3.346548 3.834455 4.261273 18 H 2.917254 2.100292 3.233090 3.402185 3.763462 19 C 3.848704 2.915992 3.717671 4.192082 4.547782 20 C 4.201900 3.867946 2.806542 3.751102 5.042839 21 O 4.506237 3.746967 3.558399 4.431345 5.356796 22 O 4.527619 3.376795 4.732202 5.114880 5.133241 23 O 5.100119 4.899950 3.277644 4.388805 5.963582 6 7 8 9 10 6 H 0.000000 7 C 3.805693 0.000000 8 H 4.023668 1.063933 0.000000 9 C 3.257557 1.370118 2.177702 0.000000 10 H 2.896215 2.175657 2.633253 1.063085 0.000000 11 H 2.448626 3.679083 4.457105 2.646156 2.659697 12 H 4.226575 2.651426 2.524773 3.701614 4.352540 13 C 3.463002 3.195481 4.056890 2.929724 3.614112 14 H 4.264482 3.349485 4.348358 2.967688 3.755690 15 H 3.790894 4.251736 5.060598 3.939700 4.507496 16 C 3.972159 2.885501 3.512380 3.307870 4.133455 17 H 4.903372 2.936475 3.604885 3.549686 4.522402 18 H 4.418750 3.908643 4.416974 4.340679 5.095262 19 C 5.054574 1.482901 2.210264 2.304248 3.306997 20 C 4.378194 2.313859 3.301629 1.480985 2.214677 21 O 5.248658 2.313471 3.275710 2.303418 3.279313 22 O 6.025471 2.438446 2.818812 3.471851 4.447954 23 O 4.873982 3.474807 4.432666 2.431604 2.813900 11 12 13 14 15 11 H 0.000000 12 H 4.848052 0.000000 13 C 2.208908 3.522853 0.000000 14 H 2.503020 4.168297 1.078981 0.000000 15 H 2.552542 4.201558 1.084578 1.733237 0.000000 16 C 3.531746 2.212439 1.558884 2.192580 2.164486 17 H 4.218429 2.486241 2.198344 2.345558 2.866898 18 H 4.168661 2.583756 2.166622 2.891327 2.254132 19 C 4.373101 3.115313 3.364432 3.146636 4.411768 20 C 2.887165 4.577915 2.964019 2.459738 3.928769 21 O 3.915183 4.222465 3.154913 2.534181 4.145648 22 O 5.465779 3.222751 4.149969 3.938571 5.112626 23 O 2.957712 5.689244 3.504001 2.829413 4.276205 16 17 18 19 20 16 C 0.000000 17 H 1.078918 0.000000 18 H 1.084739 1.733708 0.000000 19 C 2.922780 2.434166 3.938702 0.000000 20 C 3.618489 3.569762 4.658459 2.288733 0.000000 21 O 3.320786 2.866821 4.343481 1.398466 1.391709 22 O 3.350507 2.584134 4.194149 1.192384 3.416592 23 O 4.487632 4.476533 5.451505 3.414119 1.187412 21 22 23 21 O 0.000000 22 O 2.269278 0.000000 23 O 2.261937 4.477952 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 -2.358192 -0.436929 -0.738924 2 6 0 -1.528050 -1.288006 -0.055331 3 6 0 -1.237966 1.403937 0.271741 4 6 0 -2.214464 0.940658 -0.563463 5 1 0 -2.950406 -0.805318 -1.555123 6 1 0 -2.702501 1.610465 -1.245190 7 6 0 0.353448 -0.655725 -1.151065 8 1 0 0.032830 -1.249043 -1.973944 9 6 0 0.425860 0.711928 -1.112256 10 1 0 0.114565 1.381168 -1.877347 11 1 0 -0.991689 2.449405 0.292689 12 1 0 -1.514344 -2.333877 -0.299470 13 6 0 -0.864975 0.614515 1.515963 14 1 0 0.139822 0.838796 1.838889 15 1 0 -1.525918 0.966589 2.300506 16 6 0 -1.070707 -0.921182 1.344418 17 1 0 -0.185019 -1.473570 1.617340 18 1 0 -1.856107 -1.245355 2.018744 19 6 0 1.381331 -1.187356 -0.223799 20 6 0 1.514178 1.097183 -0.184647 21 8 0 1.993324 -0.082643 0.376853 22 8 0 1.689701 -2.307078 0.046214 23 8 0 1.946473 2.163046 0.110319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046922 0.8941999 0.6822015 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 823.3663365249 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 0.021400 0.001848 -0.028762 Ang= 4.11 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) = -605.603177647 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.003537103 -0.004868129 0.001005116 2 6 -0.003533746 0.000404362 0.001262771 3 6 0.000938505 0.002326810 0.001389854 4 6 -0.002112151 0.000389916 -0.000526534 5 1 0.000192382 0.000368401 -0.000115821 6 1 -0.000044733 0.000256531 0.000006826 7 6 0.001015109 -0.000387824 -0.004353800 8 1 -0.000122306 0.000118208 0.000646819 9 6 -0.000155769 -0.000068057 0.000228706 10 1 0.000291056 0.000886407 0.000253484 11 1 -0.000349515 -0.000313111 -0.000344313 12 1 -0.000013305 0.000164692 0.000017344 13 6 0.000702466 0.000367428 -0.000827974 14 1 -0.000147714 0.000176987 0.000195508 15 1 0.000225575 0.000139620 0.000040331 16 6 -0.000014981 0.000442571 -0.000849212 17 1 0.000094298 -0.000366232 0.000689959 18 1 -0.000220912 -0.000070406 -0.000078842 19 6 0.001418407 -0.000927647 0.001361896 20 6 -0.001903016 -0.005769823 0.000119856 21 8 0.001586206 -0.003043421 0.000785316 22 8 -0.001590213 0.002082066 -0.000694288 23 8 0.000207252 0.007690652 -0.000213003 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690652 RMS 0.001746655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679481 RMS 0.000831144 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 25 26 29 30 33 34 37 38 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 --- -0.09097 -0.00172 0.00392 0.00776 0.01027 Eigenvalues --- 0.01548 0.01670 0.01848 0.02183 0.02357 Eigenvalues --- 0.02687 0.02973 0.03083 0.03285 0.03589 Eigenvalues --- 0.03748 0.04471 0.04535 0.04745 0.04833 Eigenvalues --- 0.05163 0.05330 0.05632 0.06135 0.06908 Eigenvalues --- 0.08016 0.08843 0.09382 0.09802 0.10351 Eigenvalues --- 0.10585 0.11619 0.11762 0.13178 0.14387 Eigenvalues --- 0.15536 0.17308 0.19858 0.21037 0.24050 Eigenvalues --- 0.26025 0.27470 0.29017 0.29288 0.29632 Eigenvalues --- 0.29802 0.29881 0.29983 0.30133 0.30177 Eigenvalues --- 0.30306 0.30686 0.31374 0.31598 0.32775 Eigenvalues --- 0.33787 0.35499 0.36681 0.38625 0.43710 Eigenvalues --- 0.63304 0.72241 0.95594 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 -0.58929 -0.53854 -0.18172 0.14281 0.13537 D3 D65 D20 R1 D60 1 0.12363 -0.11653 -0.11564 0.11451 -0.11306 RFO step: Lambda0=1.125489145D-04 Lambda=-2.12524139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09310262 RMS(Int)= 0.00308092 Iteration 2 RMS(Cart)= 0.00415141 RMS(Int)= 0.00100320 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00100319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59159 -0.00294 0.00000 -0.01397 -0.01355 2.57804 R2 2.63831 0.00289 0.00000 0.00402 0.00544 2.64375 R3 2.02880 -0.00031 0.00000 -0.00250 -0.00250 2.02631 R4 4.28449 0.00193 0.00000 0.01854 0.01855 4.30304 R5 2.02971 -0.00016 0.00000 -0.00037 -0.00037 2.02934 R6 2.86779 0.00022 0.00000 0.00082 0.00074 2.86854 R7 2.58122 0.00210 0.00000 0.03027 0.03123 2.61245 R8 4.29373 0.00018 0.00000 -0.13960 -0.13981 4.15392 R9 2.03011 -0.00019 0.00000 -0.00222 -0.00222 2.02789 R10 2.87238 -0.00012 0.00000 0.00043 -0.00033 2.87205 R11 2.02789 0.00010 0.00000 0.00057 0.00057 2.02846 R12 2.01054 -0.00042 0.00000 -0.00453 -0.00453 2.00601 R13 2.58915 0.00096 0.00000 0.01701 0.01683 2.60598 R14 2.80228 0.00002 0.00000 -0.00779 -0.00775 2.79453 R15 2.00894 -0.00009 0.00000 0.00044 0.00044 2.00938 R16 2.79866 0.00023 0.00000 0.00074 0.00080 2.79945 R17 2.03898 -0.00004 0.00000 -0.00129 -0.00129 2.03769 R18 2.04956 -0.00002 0.00000 0.00029 0.00029 2.04985 R19 2.94586 0.00045 0.00000 0.00122 0.00012 2.94599 R20 2.03886 0.00008 0.00000 0.00020 0.00020 2.03906 R21 2.04986 0.00002 0.00000 0.00047 0.00047 2.05032 R22 2.64272 -0.00126 0.00000 -0.00713 -0.00728 2.63544 R23 2.25328 -0.00267 0.00000 -0.00921 -0.00921 2.24407 R24 2.62995 0.00242 0.00000 0.01459 0.01448 2.64443 R25 2.24388 0.00768 0.00000 0.01165 0.01165 2.25554 A1 2.07988 0.00012 0.00000 -0.00353 -0.00480 2.07509 A2 2.09429 0.00005 0.00000 0.00387 0.00443 2.09872 A3 2.08393 -0.00019 0.00000 -0.00316 -0.00267 2.08126 A4 1.65928 0.00050 0.00000 -0.01566 -0.01723 1.64205 A5 2.09291 -0.00051 0.00000 -0.00758 -0.00671 2.08620 A6 2.08538 0.00042 0.00000 0.01223 0.01222 2.09760 A7 1.72249 0.00011 0.00000 0.02466 0.02605 1.74854 A8 1.69942 -0.00061 0.00000 0.00521 0.00519 1.70461 A9 2.02771 0.00009 0.00000 -0.01019 -0.01094 2.01676 A10 1.61857 0.00013 0.00000 0.03865 0.03754 1.65611 A11 2.10120 0.00018 0.00000 -0.00777 -0.00772 2.09348 A12 2.09416 -0.00031 0.00000 -0.01713 -0.01759 2.07657 A13 1.71166 -0.00007 0.00000 -0.00279 -0.00129 1.71037 A14 1.73223 -0.00023 0.00000 0.00810 0.00777 1.74000 A15 2.01885 0.00019 0.00000 0.00708 0.00648 2.02533 A16 2.07728 -0.00052 0.00000 -0.00429 -0.00501 2.07228 A17 2.08199 0.00051 0.00000 0.00626 0.00638 2.08837 A18 2.09656 0.00001 0.00000 -0.00461 -0.00423 2.09233 A19 1.53898 0.00020 0.00000 0.04712 0.04944 1.58842 A20 1.88446 -0.00035 0.00000 -0.02812 -0.03213 1.85233 A21 1.74471 -0.00038 0.00000 -0.06539 -0.06464 1.68007 A22 2.20743 0.00028 0.00000 0.00367 0.00287 2.21030 A23 2.08586 -0.00004 0.00000 0.00913 0.00932 2.09518 A24 1.87918 0.00000 0.00000 0.00617 0.00610 1.88527 A25 1.85726 0.00034 0.00000 0.04592 0.04196 1.89923 A26 1.60302 0.00001 0.00000 -0.01663 -0.01539 1.58763 A27 1.64825 -0.00044 0.00000 0.02377 0.02576 1.67400 A28 2.20500 0.00009 0.00000 0.00712 0.00635 2.21134 A29 1.89257 0.00005 0.00000 -0.00819 -0.00814 1.88443 A30 2.09693 -0.00012 0.00000 -0.02221 -0.02269 2.07424 A31 1.94502 0.00001 0.00000 0.00260 0.00318 1.94820 A32 1.84833 0.00008 0.00000 -0.00279 -0.00216 1.84618 A33 1.97053 -0.00013 0.00000 -0.00662 -0.00854 1.96199 A34 1.85827 -0.00016 0.00000 -0.00653 -0.00684 1.85143 A35 1.93972 0.00029 0.00000 0.01207 0.01222 1.95193 A36 1.89544 -0.00011 0.00000 0.00034 0.00132 1.89676 A37 1.95994 0.00054 0.00000 0.00647 0.00543 1.96537 A38 1.93580 0.00002 0.00000 0.00581 0.00626 1.94206 A39 1.85766 -0.00038 0.00000 -0.00661 -0.00644 1.85122 A40 1.94786 -0.00016 0.00000 0.00257 0.00216 1.95002 A41 1.89816 -0.00001 0.00000 0.00041 0.00140 1.89956 A42 1.85888 -0.00006 0.00000 -0.01019 -0.01034 1.84854 A43 1.86368 0.00046 0.00000 0.00014 0.00011 1.86378 A44 2.28832 0.00001 0.00000 -0.00070 -0.00067 2.28765 A45 2.13102 -0.00047 0.00000 0.00046 0.00045 2.13146 A46 1.85999 -0.00064 0.00000 -0.00036 -0.00038 1.85960 A47 2.28714 0.00025 0.00000 -0.00317 -0.00315 2.28399 A48 2.13579 0.00040 0.00000 0.00331 0.00326 2.13904 A49 1.92381 0.00014 0.00000 0.00199 0.00205 1.92586 D1 -1.16552 0.00018 0.00000 0.00512 0.00647 -1.15905 D2 -2.96435 -0.00014 0.00000 -0.01259 -0.01214 -2.97649 D3 0.60468 -0.00015 0.00000 0.00439 0.00460 0.60928 D4 1.73599 0.00010 0.00000 -0.00853 -0.00780 1.72819 D5 -0.06284 -0.00022 0.00000 -0.02624 -0.02641 -0.08925 D6 -2.77700 -0.00023 0.00000 -0.00927 -0.00967 -2.78667 D7 0.01505 0.00002 0.00000 -0.01860 -0.01868 -0.00362 D8 2.90794 -0.00001 0.00000 -0.03102 -0.03173 2.87620 D9 -2.88789 0.00007 0.00000 -0.00601 -0.00555 -2.89345 D10 0.00499 0.00004 0.00000 -0.01843 -0.01860 -0.01362 D11 -1.34896 0.00041 0.00000 0.12210 0.12107 -1.22789 D12 0.88420 0.00072 0.00000 0.13827 0.13570 1.01990 D13 2.84583 0.00044 0.00000 0.10829 0.10848 2.95431 D14 0.76874 0.00003 0.00000 0.11550 0.11502 0.88376 D15 3.00190 0.00033 0.00000 0.13167 0.12964 3.13155 D16 -1.31965 0.00006 0.00000 0.10169 0.10243 -1.21722 D17 2.82860 -0.00001 0.00000 0.11182 0.11115 2.93974 D18 -1.22143 0.00030 0.00000 0.12799 0.12577 -1.09566 D19 0.74020 0.00002 0.00000 0.09800 0.09856 0.83876 D20 -0.60305 -0.00029 0.00000 0.05644 0.05621 -0.54684 D21 -2.79590 -0.00050 0.00000 0.04357 0.04417 -2.75174 D22 1.47217 -0.00023 0.00000 0.05642 0.05688 1.52905 D23 1.14414 0.00003 0.00000 0.04404 0.04192 1.18606 D24 -1.04871 -0.00019 0.00000 0.03117 0.02988 -1.01883 D25 -3.06382 0.00009 0.00000 0.04401 0.04260 -3.02122 D26 2.95048 -0.00015 0.00000 0.07244 0.07159 3.02206 D27 0.75762 -0.00037 0.00000 0.05957 0.05955 0.81717 D28 -1.25749 -0.00009 0.00000 0.07241 0.07226 -1.18522 D29 1.18973 -0.00003 0.00000 -0.00001 -0.00177 1.18796 D30 -1.70103 -0.00007 0.00000 0.01094 0.00977 -1.69127 D31 2.95269 0.00000 0.00000 0.01891 0.01806 2.97075 D32 0.06193 -0.00004 0.00000 0.02985 0.02960 0.09153 D33 -0.59609 0.00022 0.00000 -0.02970 -0.02970 -0.62579 D34 2.79633 0.00018 0.00000 -0.01876 -0.01816 2.77817 D35 -1.13190 0.00049 0.00000 0.12957 0.13111 -1.00080 D36 1.11726 0.00068 0.00000 0.14333 0.14361 1.26087 D37 -3.06404 0.00053 0.00000 0.12114 0.12099 -2.94305 D38 3.03562 0.00029 0.00000 0.13036 0.13151 -3.11606 D39 -0.99841 0.00048 0.00000 0.14413 0.14401 -0.85439 D40 1.10348 0.00032 0.00000 0.12194 0.12140 1.22487 D41 0.97960 0.00016 0.00000 0.12171 0.12315 1.10275 D42 -3.05442 0.00036 0.00000 0.13547 0.13565 -2.91876 D43 -0.95254 0.00020 0.00000 0.11328 0.11304 -0.83950 D44 2.72287 -0.00005 0.00000 0.10368 0.10284 2.82571 D45 -1.54655 -0.00019 0.00000 0.09565 0.09509 -1.45146 D46 0.52535 -0.00034 0.00000 0.09060 0.09064 0.61599 D47 1.00168 0.00002 0.00000 0.05740 0.05858 1.06026 D48 3.01544 -0.00012 0.00000 0.04937 0.05083 3.06627 D49 -1.19584 -0.00028 0.00000 0.04432 0.04638 -1.14946 D50 -0.80747 0.00017 0.00000 0.05425 0.05398 -0.75349 D51 1.20629 0.00003 0.00000 0.04622 0.04623 1.25252 D52 -3.00499 -0.00013 0.00000 0.04117 0.04178 -2.96321 D53 0.13368 0.00003 0.00000 -0.13958 -0.14046 -0.00679 D54 -1.69846 -0.00032 0.00000 -0.15947 -0.15896 -1.85741 D55 1.88873 -0.00031 0.00000 -0.09796 -0.09784 1.79090 D56 1.90402 0.00015 0.00000 -0.09805 -0.09973 1.80429 D57 0.07189 -0.00020 0.00000 -0.11794 -0.11822 -0.04633 D58 -2.62411 -0.00020 0.00000 -0.05643 -0.05710 -2.68121 D59 -1.73579 0.00061 0.00000 -0.05575 -0.05690 -1.79269 D60 2.71526 0.00026 0.00000 -0.07564 -0.07540 2.63987 D61 0.01927 0.00027 0.00000 -0.01413 -0.01427 0.00499 D62 -1.92371 0.00037 0.00000 0.07093 0.07337 -1.85034 D63 1.19770 0.00041 0.00000 0.06536 0.06746 1.26516 D64 2.72630 0.00036 0.00000 0.05175 0.05171 2.77802 D65 -0.43547 0.00040 0.00000 0.04617 0.04579 -0.38968 D66 0.04202 -0.00017 0.00000 0.01470 0.01432 0.05634 D67 -3.11976 -0.00013 0.00000 0.00912 0.00840 -3.11136 D68 1.82735 0.00004 0.00000 0.06582 0.06302 1.89038 D69 -1.28927 -0.00008 0.00000 0.07598 0.07372 -1.21555 D70 -0.07405 -0.00016 0.00000 0.00918 0.00977 -0.06429 D71 3.09251 -0.00028 0.00000 0.01933 0.02046 3.11297 D72 -2.80250 -0.00022 0.00000 0.05768 0.05693 -2.74557 D73 0.36406 -0.00034 0.00000 0.06784 0.06763 0.43169 D74 0.05345 -0.00005 0.00000 -0.10200 -0.10220 -0.04875 D75 2.23971 0.00027 0.00000 -0.08724 -0.08785 2.15186 D76 -1.99783 0.00010 0.00000 -0.09796 -0.09838 -2.09621 D77 -2.14691 -0.00020 0.00000 -0.10999 -0.10954 -2.25646 D78 0.03935 0.00013 0.00000 -0.09524 -0.09520 -0.05585 D79 2.08499 -0.00005 0.00000 -0.10596 -0.10573 1.97926 D80 2.09775 -0.00011 0.00000 -0.10916 -0.10905 1.98870 D81 -1.99917 0.00022 0.00000 -0.09441 -0.09471 -2.09388 D82 0.04647 0.00004 0.00000 -0.10513 -0.10524 -0.05877 D83 -0.09090 0.00006 0.00000 -0.00908 -0.00825 -0.09915 D84 3.06865 0.00002 0.00000 -0.00410 -0.00297 3.06567 D85 0.10203 0.00006 0.00000 0.00086 -0.00008 0.10195 D86 -3.06186 0.00017 0.00000 -0.00831 -0.00979 -3.07164 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.415442 0.001800 NO RMS Displacement 0.093038 0.001200 NO Predicted change in Energy=-1.334572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812188 0.733504 -0.156334 2 6 0 -1.512136 0.473125 0.164938 3 6 0 -2.352965 3.062807 0.145930 4 6 0 -3.252023 2.061502 -0.170687 5 1 0 -3.417501 -0.023840 -0.614378 6 1 0 -4.180662 2.308263 -0.649177 7 6 0 -0.679211 1.484754 -1.697293 8 1 0 -1.055559 0.705348 -2.311900 9 6 0 -1.125214 2.789034 -1.656732 10 1 0 -1.885993 3.219600 -2.262099 11 1 0 -2.619258 4.090670 -0.009495 12 1 0 -1.122637 -0.518822 0.032462 13 6 0 -1.303226 2.799474 1.212969 14 1 0 -0.489767 3.504728 1.152722 15 1 0 -1.793842 2.987087 2.162043 16 6 0 -0.795380 1.325657 1.196280 17 1 0 0.275148 1.273421 1.071639 18 1 0 -1.005258 0.871886 2.159210 19 6 0 0.736019 1.471727 -1.268571 20 6 0 -0.001138 3.642653 -1.206894 21 8 0 1.061387 2.780553 -0.913527 22 8 0 1.516281 0.580915 -1.180117 23 8 0 0.069892 4.824431 -1.055281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364239 0.000000 3 C 2.393304 2.722831 0.000000 4 C 1.399014 2.379662 1.382448 0.000000 5 H 1.072276 2.117716 3.352416 2.138433 0.000000 6 H 2.143708 3.339393 2.131198 1.073413 2.454044 7 C 2.736517 2.277072 2.947741 3.046724 3.308593 8 H 2.780829 2.529252 3.644422 3.353864 2.998677 9 C 3.053241 2.971804 2.198161 2.694614 3.775359 10 H 3.387147 3.684210 2.457896 2.753404 3.947202 11 H 3.365910 3.787186 1.073112 2.131641 4.234650 12 H 2.111527 1.073880 3.788753 3.351660 2.435120 13 C 2.901756 2.560061 1.519826 2.501382 3.972462 14 H 3.845381 3.348369 2.163431 3.385908 4.913762 15 H 3.389770 3.223010 2.093577 2.902521 4.405731 16 C 2.499545 1.517964 2.558710 2.906056 3.460511 17 H 3.366166 2.158000 3.311468 3.821699 4.261595 18 H 2.940390 2.095963 3.266459 3.448414 3.783389 19 C 3.791018 2.847165 3.751556 4.178237 4.462781 20 C 4.179573 3.769740 2.774427 3.760587 5.046363 21 O 4.446160 3.620819 3.586073 4.435578 5.292877 22 O 4.450513 3.315433 4.784272 5.093899 5.002798 23 O 5.084307 4.788069 3.227455 4.410374 5.988492 6 7 8 9 10 6 H 0.000000 7 C 3.746582 0.000000 8 H 3.885905 1.061534 0.000000 9 C 3.253009 1.379025 2.185371 0.000000 10 H 2.949163 2.187469 2.648314 1.063316 0.000000 11 H 2.454414 3.661044 4.382537 2.576783 2.524018 12 H 4.220019 2.683840 2.645586 3.714202 4.452362 13 C 3.462443 3.253845 4.107482 2.875236 3.548552 14 H 4.277976 3.498396 4.490018 2.968003 3.700236 15 H 3.749756 4.288809 5.076176 3.881924 4.431206 16 C 3.978864 2.900270 3.572087 3.223343 4.091069 17 H 4.887367 2.936400 3.679922 3.420834 4.424020 18 H 4.475870 3.918486 4.474494 4.272150 5.082857 19 C 5.025653 1.478800 2.210345 2.313040 3.304104 20 C 4.422676 2.314477 3.310680 1.481407 2.201160 21 O 5.269917 2.307177 3.277711 2.309470 3.270850 22 O 5.976687 2.429935 2.812611 3.475694 4.439461 23 O 4.956131 3.482352 4.451132 2.435747 2.803101 11 12 13 14 15 11 H 0.000000 12 H 4.846550 0.000000 13 C 2.212136 3.526655 0.000000 14 H 2.495758 4.224271 1.078300 0.000000 15 H 2.571922 4.156565 1.084732 1.728379 0.000000 16 C 3.525014 2.205373 1.558949 2.200829 2.165636 17 H 4.181307 2.499165 2.200018 2.360170 2.899372 18 H 4.203433 2.543797 2.167891 2.865416 2.257422 19 C 4.438695 3.018207 3.475554 3.390915 4.523895 20 C 2.913595 4.484600 2.874391 2.413622 3.872117 21 O 4.010091 4.068260 3.180211 2.683262 4.201681 22 O 5.549002 3.105424 4.312596 4.244414 5.283618 23 O 2.977180 5.581726 3.336295 2.632511 4.147350 16 17 18 19 20 16 C 0.000000 17 H 1.079025 0.000000 18 H 1.084985 1.727276 0.000000 19 C 2.905513 2.393389 3.891213 0.000000 20 C 3.431404 3.298683 4.473932 2.293496 0.000000 21 O 3.164742 2.613524 4.166023 1.394613 1.399372 22 O 3.397893 2.662777 4.194512 1.187510 3.417238 23 O 4.249664 4.144345 5.206872 3.424885 1.193579 21 22 23 21 O 0.000000 22 O 2.261948 0.000000 23 O 2.276091 4.484981 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 -2.301022 -0.727647 -0.619236 2 6 0 -1.369691 -1.369905 0.143179 3 6 0 -1.342453 1.351976 0.076622 4 6 0 -2.292786 0.670722 -0.660890 5 1 0 -2.868583 -1.270196 -1.349504 6 1 0 -2.842289 1.182453 -1.427958 7 6 0 0.384258 -0.700775 -1.145613 8 1 0 0.071601 -1.337949 -1.934986 9 6 0 0.358588 0.678005 -1.141629 10 1 0 0.058869 1.310325 -1.942242 11 1 0 -1.214586 2.408642 -0.060043 12 1 0 -1.266278 -2.435996 0.065888 13 6 0 -0.924012 0.798579 1.428853 14 1 0 0.014062 1.217337 1.756554 15 1 0 -1.671115 1.146732 2.134028 16 6 0 -0.903112 -0.760049 1.452604 17 1 0 0.064250 -1.142239 1.739721 18 1 0 -1.597357 -1.108197 2.210239 19 6 0 1.445606 -1.141209 -0.214803 20 6 0 1.409711 1.152004 -0.211558 21 8 0 1.969979 0.010159 0.371994 22 8 0 1.832123 -2.227309 0.070102 23 8 0 1.755510 2.257010 0.078295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023129 0.9117175 0.6916547 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 826.0041492785 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998568 0.040024 -0.004806 -0.035172 Ang= 6.13 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) = -605.603141837 A.U. after 15 cycles NFock= 15 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 -0.009869825 0.009200563 -0.002662887 2 6 0.008877813 -0.001368171 0.000319084 3 6 -0.002252128 -0.006819651 -0.003588924 4 6 0.005320183 0.000488864 0.001493596 5 1 -0.000409242 -0.000687579 0.000301871 6 1 -0.000241223 -0.000394511 0.000932340 7 6 -0.001541065 0.000588847 0.004853390 8 1 -0.000242354 -0.000936671 -0.001100328 9 6 -0.001543726 0.000759647 0.001142168 10 1 -0.000132271 -0.000820249 -0.001415705 11 1 -0.000327724 0.000569198 0.000128218 12 1 0.001379695 0.000410286 -0.001593782 13 6 -0.001748046 -0.001173162 0.001831682 14 1 0.000291717 0.000064595 -0.000616933 15 1 0.000065899 -0.000476043 0.000311413 16 6 0.000517763 0.000280327 0.001038444 17 1 -0.000303419 0.000084734 0.000153109 18 1 -0.000666433 0.000626414 0.000182873 19 6 -0.005651427 0.003952639 -0.002073483 20 6 0.003381985 0.001109597 0.000681862 21 8 -0.001839825 0.005336077 0.000624875 22 8 0.005806449 -0.005766526 0.000257783 23 8 0.001127204 -0.005029226 -0.001200667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009869825 RMS 0.002975070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008160139 RMS 0.001413891 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 12 13 20 32 34 35 36 37 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 --- -0.09300 0.00095 0.00236 0.00587 0.00971 Eigenvalues --- 0.01630 0.01747 0.01854 0.02159 0.02273 Eigenvalues --- 0.02751 0.02980 0.03040 0.03302 0.03617 Eigenvalues --- 0.03771 0.04462 0.04576 0.04721 0.04875 Eigenvalues --- 0.05139 0.05366 0.05575 0.06108 0.06915 Eigenvalues --- 0.08049 0.08896 0.09385 0.09789 0.10380 Eigenvalues --- 0.10627 0.11602 0.11781 0.13157 0.14420 Eigenvalues --- 0.15516 0.17347 0.19853 0.21065 0.24045 Eigenvalues --- 0.26124 0.27480 0.29020 0.29363 0.29643 Eigenvalues --- 0.29842 0.29888 0.29981 0.30131 0.30186 Eigenvalues --- 0.30321 0.30705 0.31395 0.31669 0.32708 Eigenvalues --- 0.34366 0.35550 0.36710 0.38913 0.43850 Eigenvalues --- 0.64243 0.72303 0.95450 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 0.57596 0.55044 0.18888 -0.13770 -0.12838 D60 D3 R1 D46 D33 1 0.12218 -0.12099 -0.12036 -0.11554 0.11365 RFO step: Lambda0=3.642640930D-04 Lambda=-1.21914308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01878975 RMS(Int)= 0.00018115 Iteration 2 RMS(Cart)= 0.00020862 RMS(Int)= 0.00005213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57804 0.00816 0.00000 0.01257 0.01260 2.59064 R2 2.64375 -0.00573 0.00000 -0.00262 -0.00260 2.64115 R3 2.02631 0.00059 0.00000 0.00158 0.00158 2.02789 R4 4.30304 -0.00287 0.00000 -0.02158 -0.02153 4.28151 R5 2.02934 0.00032 0.00000 0.00000 0.00000 2.02934 R6 2.86854 -0.00022 0.00000 0.00091 0.00088 2.86942 R7 2.61245 -0.00563 0.00000 -0.02284 -0.02285 2.58960 R8 4.15392 0.00058 0.00000 0.10140 0.10137 4.25529 R9 2.02789 0.00061 0.00000 0.00167 0.00167 2.02955 R10 2.87205 0.00066 0.00000 -0.00136 -0.00137 2.87068 R11 2.02846 -0.00030 0.00000 -0.00053 -0.00053 2.02793 R12 2.00601 0.00141 0.00000 0.00338 0.00338 2.00939 R13 2.60598 -0.00085 0.00000 -0.00983 -0.00978 2.59620 R14 2.79453 0.00034 0.00000 0.00407 0.00408 2.79861 R15 2.00938 0.00057 0.00000 0.00032 0.00032 2.00969 R16 2.79945 0.00131 0.00000 0.00161 0.00161 2.80106 R17 2.03769 0.00030 0.00000 0.00140 0.00140 2.03909 R18 2.04985 0.00016 0.00000 0.00007 0.00007 2.04992 R19 2.94599 -0.00153 0.00000 -0.00030 -0.00035 2.94563 R20 2.03906 -0.00032 0.00000 -0.00040 -0.00040 2.03866 R21 2.05032 0.00003 0.00000 -0.00031 -0.00031 2.05001 R22 2.63544 0.00184 0.00000 0.00194 0.00194 2.63737 R23 2.24407 0.00816 0.00000 0.00616 0.00616 2.25023 R24 2.64443 -0.00409 0.00000 -0.00752 -0.00753 2.63690 R25 2.25554 -0.00506 0.00000 -0.00370 -0.00370 2.25183 A1 2.07509 -0.00054 0.00000 0.00202 0.00202 2.07711 A2 2.09872 0.00018 0.00000 -0.00323 -0.00324 2.09548 A3 2.08126 0.00038 0.00000 0.00233 0.00232 2.08359 A4 1.64205 -0.00118 0.00000 -0.00061 -0.00054 1.64151 A5 2.08620 0.00130 0.00000 0.00809 0.00792 2.09412 A6 2.09760 -0.00138 0.00000 -0.00798 -0.00804 2.08956 A7 1.74854 -0.00096 0.00000 -0.03140 -0.03137 1.71717 A8 1.70461 0.00197 0.00000 0.01278 0.01281 1.71742 A9 2.01676 0.00015 0.00000 0.00785 0.00791 2.02468 A10 1.65611 0.00029 0.00000 -0.00855 -0.00853 1.64758 A11 2.09348 -0.00067 0.00000 0.00197 0.00193 2.09541 A12 2.07657 0.00052 0.00000 0.00838 0.00824 2.08481 A13 1.71037 0.00004 0.00000 0.00169 0.00170 1.71207 A14 1.74000 0.00057 0.00000 -0.01456 -0.01451 1.72549 A15 2.02533 -0.00025 0.00000 -0.00087 -0.00096 2.02437 A16 2.07228 0.00123 0.00000 0.00359 0.00353 2.07581 A17 2.08837 -0.00094 0.00000 -0.00513 -0.00516 2.08321 A18 2.09233 -0.00021 0.00000 0.00466 0.00465 2.09698 A19 1.58842 -0.00009 0.00000 -0.00978 -0.00981 1.57861 A20 1.85233 0.00036 0.00000 0.01900 0.01904 1.87137 A21 1.68007 0.00047 0.00000 0.00219 0.00215 1.68222 A22 2.21030 -0.00024 0.00000 -0.00021 -0.00020 2.21010 A23 2.09518 -0.00021 0.00000 -0.00540 -0.00541 2.08977 A24 1.88527 0.00013 0.00000 0.00063 0.00054 1.88581 A25 1.89923 -0.00073 0.00000 -0.02131 -0.02133 1.87790 A26 1.58763 -0.00001 0.00000 -0.00790 -0.00805 1.57958 A27 1.67400 0.00196 0.00000 0.01170 0.01168 1.68568 A28 2.21134 -0.00004 0.00000 -0.00221 -0.00253 2.20882 A29 1.88443 -0.00099 0.00000 -0.00060 -0.00055 1.88388 A30 2.07424 0.00056 0.00000 0.01360 0.01360 2.08784 A31 1.94820 -0.00017 0.00000 -0.00366 -0.00362 1.94457 A32 1.84618 -0.00015 0.00000 0.00253 0.00257 1.84875 A33 1.96199 0.00071 0.00000 0.00365 0.00354 1.96553 A34 1.85143 0.00033 0.00000 0.00414 0.00412 1.85556 A35 1.95193 -0.00071 0.00000 -0.00336 -0.00331 1.94862 A36 1.89676 0.00001 0.00000 -0.00292 -0.00291 1.89385 A37 1.96537 -0.00131 0.00000 -0.00080 -0.00093 1.96444 A38 1.94206 0.00025 0.00000 0.00205 0.00209 1.94415 A39 1.85122 0.00089 0.00000 0.00001 0.00004 1.85126 A40 1.95002 0.00045 0.00000 -0.00157 -0.00151 1.94851 A41 1.89956 -0.00017 0.00000 -0.00506 -0.00504 1.89452 A42 1.84854 -0.00002 0.00000 0.00564 0.00562 1.85416 A43 1.86378 -0.00024 0.00000 -0.00169 -0.00169 1.86210 A44 2.28765 0.00059 0.00000 0.00056 0.00056 2.28820 A45 2.13146 -0.00034 0.00000 0.00124 0.00124 2.13270 A46 1.85960 0.00156 0.00000 0.00279 0.00275 1.86235 A47 2.28399 0.00056 0.00000 0.00437 0.00434 2.28833 A48 2.13904 -0.00211 0.00000 -0.00669 -0.00672 2.13232 A49 1.92586 -0.00051 0.00000 -0.00231 -0.00231 1.92355 D1 -1.15905 -0.00069 0.00000 -0.01506 -0.01506 -1.17411 D2 -2.97649 0.00085 0.00000 0.02028 0.02034 -2.95615 D3 0.60928 0.00064 0.00000 -0.00195 -0.00194 0.60734 D4 1.72819 -0.00056 0.00000 -0.00973 -0.00976 1.71843 D5 -0.08925 0.00099 0.00000 0.02560 0.02564 -0.06361 D6 -2.78667 0.00077 0.00000 0.00337 0.00336 -2.78330 D7 -0.00362 0.00007 0.00000 0.00223 0.00226 -0.00136 D8 2.87620 0.00036 0.00000 0.01617 0.01612 2.89233 D9 -2.89345 -0.00004 0.00000 -0.00222 -0.00218 -2.89563 D10 -0.01362 0.00026 0.00000 0.01172 0.01168 -0.00193 D11 -1.22789 -0.00089 0.00000 -0.00555 -0.00558 -1.23347 D12 1.01990 -0.00110 0.00000 -0.00469 -0.00476 1.01513 D13 2.95431 -0.00071 0.00000 0.00107 0.00104 2.95535 D14 0.88376 -0.00002 0.00000 -0.00334 -0.00324 0.88052 D15 3.13155 -0.00023 0.00000 -0.00248 -0.00243 3.12912 D16 -1.21722 0.00016 0.00000 0.00327 0.00338 -1.21384 D17 2.93974 0.00043 0.00000 0.00062 0.00061 2.94035 D18 -1.09566 0.00023 0.00000 0.00148 0.00143 -1.09423 D19 0.83876 0.00062 0.00000 0.00723 0.00723 0.84599 D20 -0.54684 0.00028 0.00000 -0.01376 -0.01374 -0.56059 D21 -2.75174 0.00051 0.00000 -0.01268 -0.01266 -2.76439 D22 1.52905 -0.00009 0.00000 -0.02037 -0.02037 1.50868 D23 1.18606 -0.00023 0.00000 -0.00851 -0.00851 1.17755 D24 -1.01883 0.00000 0.00000 -0.00743 -0.00743 -1.02626 D25 -3.02122 -0.00060 0.00000 -0.01512 -0.01514 -3.03637 D26 3.02206 -0.00024 0.00000 -0.03541 -0.03538 2.98669 D27 0.81717 0.00000 0.00000 -0.03432 -0.03429 0.78288 D28 -1.18522 -0.00061 0.00000 -0.04201 -0.04200 -1.22723 D29 1.18796 0.00007 0.00000 -0.00832 -0.00837 1.17958 D30 -1.69127 -0.00011 0.00000 -0.02079 -0.02084 -1.71211 D31 2.97075 0.00016 0.00000 -0.01112 -0.01116 2.95959 D32 0.09153 -0.00002 0.00000 -0.02359 -0.02363 0.06790 D33 -0.62579 -0.00088 0.00000 0.01182 0.01184 -0.61395 D34 2.77817 -0.00107 0.00000 -0.00065 -0.00064 2.77754 D35 -1.00080 -0.00080 0.00000 -0.00315 -0.00326 -1.00406 D36 1.26087 -0.00107 0.00000 -0.01564 -0.01560 1.24527 D37 -2.94305 -0.00035 0.00000 -0.00204 -0.00205 -2.94511 D38 -3.11606 -0.00018 0.00000 -0.00364 -0.00372 -3.11978 D39 -0.85439 -0.00045 0.00000 -0.01613 -0.01606 -0.87045 D40 1.22487 0.00027 0.00000 -0.00253 -0.00251 1.22236 D41 1.10275 -0.00007 0.00000 0.00048 0.00043 1.10318 D42 -2.91876 -0.00034 0.00000 -0.01202 -0.01191 -2.93068 D43 -0.83950 0.00038 0.00000 0.00158 0.00164 -0.83786 D44 2.82571 0.00082 0.00000 -0.03230 -0.03235 2.79336 D45 -1.45146 0.00104 0.00000 -0.02777 -0.02781 -1.47928 D46 0.61599 0.00135 0.00000 -0.02774 -0.02780 0.58820 D47 1.06026 -0.00001 0.00000 -0.01589 -0.01584 1.04442 D48 3.06627 0.00021 0.00000 -0.01136 -0.01130 3.05497 D49 -1.14946 0.00051 0.00000 -0.01133 -0.01128 -1.16074 D50 -0.75349 -0.00030 0.00000 -0.00963 -0.00965 -0.76314 D51 1.25252 -0.00008 0.00000 -0.00510 -0.00511 1.24741 D52 -2.96321 0.00023 0.00000 -0.00508 -0.00510 -2.96830 D53 -0.00679 -0.00084 0.00000 -0.00017 -0.00014 -0.00693 D54 -1.85741 -0.00017 0.00000 0.03053 0.03049 -1.82692 D55 1.79090 0.00067 0.00000 0.00407 0.00410 1.79499 D56 1.80429 -0.00077 0.00000 0.00256 0.00261 1.80690 D57 -0.04633 -0.00010 0.00000 0.03326 0.03324 -0.01309 D58 -2.68121 0.00073 0.00000 0.00680 0.00684 -2.67437 D59 -1.79269 -0.00156 0.00000 -0.01037 -0.01038 -1.80307 D60 2.63987 -0.00089 0.00000 0.02033 0.02026 2.66012 D61 0.00499 -0.00005 0.00000 -0.00613 -0.00614 -0.00115 D62 -1.85034 -0.00044 0.00000 -0.01018 -0.01021 -1.86055 D63 1.26516 -0.00006 0.00000 -0.00485 -0.00488 1.26028 D64 2.77802 -0.00058 0.00000 0.00079 0.00080 2.77882 D65 -0.38968 -0.00020 0.00000 0.00612 0.00614 -0.38354 D66 0.05634 0.00017 0.00000 0.01125 0.01127 0.06760 D67 -3.11136 0.00054 0.00000 0.01659 0.01660 -3.09475 D68 1.89038 -0.00051 0.00000 -0.02000 -0.02002 1.87035 D69 -1.21555 -0.00083 0.00000 -0.03534 -0.03537 -1.25092 D70 -0.06429 -0.00026 0.00000 -0.00144 -0.00144 -0.06572 D71 3.11297 -0.00058 0.00000 -0.01679 -0.01679 3.09619 D72 -2.74557 0.00066 0.00000 -0.02055 -0.02060 -2.76617 D73 0.43169 0.00034 0.00000 -0.03589 -0.03595 0.39574 D74 -0.04875 0.00029 0.00000 0.03119 0.03119 -0.01756 D75 2.15186 -0.00005 0.00000 0.03205 0.03204 2.18390 D76 -2.09621 0.00009 0.00000 0.03492 0.03493 -2.06129 D77 -2.25646 0.00053 0.00000 0.03591 0.03591 -2.22054 D78 -0.05585 0.00019 0.00000 0.03676 0.03676 -0.01908 D79 1.97926 0.00032 0.00000 0.03963 0.03965 2.01891 D80 1.98870 0.00054 0.00000 0.03460 0.03459 2.02329 D81 -2.09388 0.00019 0.00000 0.03546 0.03544 -2.05844 D82 -0.05877 0.00033 0.00000 0.03833 0.03832 -0.02044 D83 -0.09915 -0.00031 0.00000 -0.01217 -0.01216 -0.11131 D84 3.06567 -0.00067 0.00000 -0.01691 -0.01691 3.04877 D85 0.10195 0.00035 0.00000 0.00868 0.00869 0.11064 D86 -3.07164 0.00069 0.00000 0.02271 0.02261 -3.04904 Item Value Threshold Converged? Maximum Force 0.008160 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.107533 0.001800 NO RMS Displacement 0.018803 0.001200 NO Predicted change in Energy=-4.528514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811994 0.739557 -0.164157 2 6 0 -1.505878 0.476362 0.158599 3 6 0 -2.375728 3.059256 0.172294 4 6 0 -3.258025 2.064098 -0.157995 5 1 0 -3.412611 -0.016048 -0.633080 6 1 0 -4.193888 2.306299 -0.623950 7 6 0 -0.676839 1.488007 -1.691420 8 1 0 -1.052745 0.701397 -2.300186 9 6 0 -1.113504 2.790482 -1.673015 10 1 0 -1.885545 3.208259 -2.273359 11 1 0 -2.644847 4.088195 0.022883 12 1 0 -1.100025 -0.504477 -0.004062 13 6 0 -1.311837 2.795449 1.224058 14 1 0 -0.496729 3.498054 1.144842 15 1 0 -1.785901 2.985313 2.181107 16 6 0 -0.804384 1.321700 1.206902 17 1 0 0.267928 1.271363 1.099887 18 1 0 -1.035405 0.866025 2.163888 19 6 0 0.741464 1.473493 -1.265449 20 6 0 0.015307 3.644238 -1.232588 21 8 0 1.069796 2.785344 -0.920410 22 8 0 1.523158 0.579598 -1.176892 23 8 0 0.103001 4.826511 -1.112185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370906 0.000000 3 C 2.384226 2.725467 0.000000 4 C 1.397638 2.385615 1.370357 0.000000 5 H 1.073111 2.122465 3.343838 2.139301 0.000000 6 H 2.139094 3.344615 2.122888 1.073134 2.450260 7 C 2.729762 2.265679 2.971275 3.057089 3.296470 8 H 2.767496 2.510298 3.663733 3.362915 2.977069 9 C 3.060689 2.977234 2.251803 2.724315 3.774119 10 H 3.376616 3.677204 2.498740 2.769038 3.926653 11 H 3.358020 3.789592 1.073994 2.122657 4.226649 12 H 2.122284 1.073881 3.789290 3.358309 2.445871 13 C 2.899018 2.559497 1.519100 2.496516 3.970734 14 H 3.831872 3.334919 2.160795 3.373184 4.900234 15 H 3.405371 3.234778 2.094921 2.913277 4.424252 16 C 2.499838 1.518429 2.560984 2.904212 3.460917 17 H 3.371430 2.159730 3.323538 3.826622 4.266962 18 H 2.931221 2.096274 3.251642 3.430241 3.775208 19 C 3.791909 2.841254 3.781354 4.191799 4.458134 20 C 4.191939 3.779530 2.834246 3.790290 5.050518 21 O 4.452579 3.623500 3.625006 4.453257 5.293612 22 O 4.454746 3.311986 4.813556 5.108972 5.001234 23 O 5.108733 4.809073 3.304115 4.453976 6.003287 6 7 8 9 10 6 H 0.000000 7 C 3.765465 0.000000 8 H 3.905414 1.063324 0.000000 9 C 3.289945 1.373847 2.182043 0.000000 10 H 2.977001 2.181488 2.641710 1.063484 0.000000 11 H 2.448076 3.684137 4.404752 2.627763 2.573627 12 H 4.225720 2.645044 2.593946 3.693554 4.421670 13 C 3.458413 3.257705 4.107613 2.903859 3.568120 14 H 4.268243 3.480964 4.471987 2.970083 3.700932 15 H 3.758698 4.297488 5.082891 3.917185 4.461155 16 C 3.976203 2.905889 3.570172 3.247583 4.103685 17 H 4.893925 2.954811 3.691820 3.450371 4.446099 18 H 4.452240 3.921585 4.467142 4.293188 5.089004 19 C 5.046066 1.480960 2.210430 2.311163 3.305521 20 C 4.458458 2.310611 3.307690 1.482258 2.210547 21 O 5.293745 2.308304 3.278993 2.309380 3.277707 22 O 5.997654 2.435145 2.812810 3.476512 4.441999 23 O 5.005307 3.476963 4.445634 2.437176 2.814494 11 12 13 14 15 11 H 0.000000 12 H 4.845600 0.000000 13 C 2.211544 3.527415 0.000000 14 H 2.494288 4.207637 1.079042 0.000000 15 H 2.571394 4.174210 1.084770 1.731679 0.000000 16 C 3.527421 2.211054 1.558762 2.198868 2.163345 17 H 4.192700 2.498720 2.198617 2.354756 2.885286 18 H 4.190058 2.565630 2.163879 2.873361 2.248316 19 C 4.468060 2.982372 3.487300 3.382524 4.533422 20 C 2.974849 4.468230 2.918368 2.436335 3.915591 21 O 4.047937 4.046077 3.204844 2.688350 4.220711 22 O 5.578708 3.071129 4.325709 4.241201 5.292778 23 O 3.063357 5.576257 3.403677 2.686754 4.219447 16 17 18 19 20 16 C 0.000000 17 H 1.078814 0.000000 18 H 1.084819 1.730628 0.000000 19 C 2.919795 2.420724 3.909812 0.000000 20 C 3.466582 3.336884 4.512041 2.289217 0.000000 21 O 3.190652 2.648911 4.198636 1.395638 1.395385 22 O 3.413304 2.690328 4.217712 1.190772 3.415953 23 O 4.299444 4.190411 5.264416 3.416703 1.191620 21 22 23 21 O 0.000000 22 O 2.266415 0.000000 23 O 2.266680 4.478539 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 -2.296769 -0.712511 -0.648347 2 6 0 -1.368838 -1.367417 0.119395 3 6 0 -1.376914 1.357924 0.094416 4 6 0 -2.300530 0.685055 -0.661929 5 1 0 -2.850341 -1.247770 -1.395759 6 1 0 -2.855605 1.202356 -1.420815 7 6 0 0.388301 -0.688882 -1.139713 8 1 0 0.076939 -1.325646 -1.932331 9 6 0 0.381329 0.684947 -1.141019 10 1 0 0.073608 1.316051 -1.939775 11 1 0 -1.250772 2.417482 -0.027598 12 1 0 -1.236994 -2.427922 0.013723 13 6 0 -0.952051 0.787188 1.436585 14 1 0 -0.007702 1.198260 1.758388 15 1 0 -1.692434 1.127613 2.152595 16 6 0 -0.934026 -0.771438 1.446564 17 1 0 0.025384 -1.156261 1.755241 18 1 0 -1.651473 -1.120140 2.181757 19 6 0 1.444702 -1.141488 -0.205684 20 6 0 1.433595 1.147703 -0.205240 21 8 0 1.973662 0.005740 0.387507 22 8 0 1.827429 -2.234020 0.073297 23 8 0 1.805983 2.244467 0.074747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025847 0.9000560 0.6859488 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 824.1344975327 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002865 0.003272 0.001996 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) = -605.603578087 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 0.000328782 0.000400449 0.000263569 2 6 -0.000466173 0.000385601 -0.000695639 3 6 0.000304466 0.000256800 -0.000029609 4 6 0.000069991 -0.000797678 -0.000148665 5 1 0.000007826 -0.000034101 0.000022126 6 1 -0.000008221 0.000067477 0.000038126 7 6 -0.000329704 -0.000151605 0.000444818 8 1 0.000055955 0.000103830 -0.000093249 9 6 0.000050002 -0.000003712 0.000041580 10 1 0.000005129 -0.000066756 0.000044187 11 1 -0.000021780 -0.000005773 0.000083794 12 1 0.000154579 -0.000005847 -0.000079771 13 6 -0.000087429 -0.000039259 0.000046846 14 1 -0.000001653 0.000081876 -0.000112267 15 1 0.000087146 0.000083844 0.000017220 16 6 -0.000026219 0.000029524 0.000034824 17 1 0.000081089 -0.000080593 0.000077076 18 1 -0.000059293 0.000035946 -0.000029325 19 6 -0.000535275 0.000428585 -0.000089644 20 6 0.000455489 0.000693497 0.000095748 21 8 -0.000408625 0.000083716 0.000280064 22 8 0.000614403 -0.000619447 -0.000022718 23 8 -0.000270482 -0.000846373 -0.000189092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846373 RMS 0.000282519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878746 RMS 0.000138763 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 11 12 20 21 31 32 33 34 35 36 37 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 --- -0.08912 0.00061 0.00327 0.00668 0.01019 Eigenvalues --- 0.01561 0.01726 0.01871 0.02162 0.02261 Eigenvalues --- 0.02762 0.02977 0.03016 0.03319 0.03628 Eigenvalues --- 0.03770 0.04447 0.04584 0.04719 0.04889 Eigenvalues --- 0.05140 0.05353 0.05533 0.06083 0.06920 Eigenvalues --- 0.08115 0.08896 0.09381 0.09813 0.10379 Eigenvalues --- 0.10623 0.11581 0.11788 0.13153 0.14399 Eigenvalues --- 0.15484 0.17348 0.19861 0.21059 0.24067 Eigenvalues --- 0.26035 0.27558 0.29023 0.29334 0.29652 Eigenvalues --- 0.29885 0.29897 0.29982 0.30130 0.30210 Eigenvalues --- 0.30322 0.30722 0.31388 0.31752 0.32688 Eigenvalues --- 0.34745 0.35599 0.36716 0.39054 0.43990 Eigenvalues --- 0.64372 0.72456 0.95475 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R23 D58 1 -0.59666 -0.53983 -0.18726 0.13423 0.12769 R1 D3 D65 R7 D46 1 0.12397 0.12370 -0.12210 0.11487 0.11133 RFO step: Lambda0=4.783733261D-06 Lambda=-5.91675915D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02116506 RMS(Int)= 0.00019932 Iteration 2 RMS(Cart)= 0.00024833 RMS(Int)= 0.00005391 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59064 -0.00046 0.00000 -0.00580 -0.00577 2.58486 R2 2.64115 -0.00043 0.00000 -0.00196 -0.00189 2.63926 R3 2.02789 0.00001 0.00000 0.00029 0.00029 2.02818 R4 4.28151 -0.00051 0.00000 -0.01986 -0.01987 4.26164 R5 2.02934 0.00008 0.00000 0.00052 0.00052 2.02986 R6 2.86942 0.00011 0.00000 0.00107 0.00106 2.87048 R7 2.58960 0.00024 0.00000 0.00070 0.00074 2.59034 R8 4.25529 -0.00021 0.00000 0.02795 0.02793 4.28322 R9 2.02955 -0.00001 0.00000 -0.00022 -0.00022 2.02933 R10 2.87068 -0.00013 0.00000 -0.00089 -0.00091 2.86977 R11 2.02793 0.00001 0.00000 0.00035 0.00035 2.02828 R12 2.00939 -0.00004 0.00000 -0.00017 -0.00017 2.00922 R13 2.59620 -0.00022 0.00000 -0.00239 -0.00241 2.59379 R14 2.79861 -0.00003 0.00000 0.00243 0.00243 2.80104 R15 2.00969 -0.00005 0.00000 -0.00107 -0.00107 2.00863 R16 2.80106 -0.00017 0.00000 -0.00470 -0.00469 2.79637 R17 2.03909 0.00006 0.00000 -0.00009 -0.00009 2.03900 R18 2.04992 -0.00001 0.00000 0.00018 0.00018 2.05010 R19 2.94563 -0.00001 0.00000 0.00052 0.00049 2.94612 R20 2.03866 0.00008 0.00000 0.00057 0.00057 2.03923 R21 2.05001 -0.00003 0.00000 -0.00013 -0.00013 2.04988 R22 2.63737 0.00011 0.00000 -0.00133 -0.00135 2.63602 R23 2.25023 0.00087 0.00000 0.00225 0.00225 2.25248 R24 2.63690 -0.00018 0.00000 0.00040 0.00039 2.63728 R25 2.25183 -0.00088 0.00000 -0.00210 -0.00210 2.24973 A1 2.07711 0.00011 0.00000 -0.00017 -0.00022 2.07689 A2 2.09548 -0.00009 0.00000 -0.00057 -0.00055 2.09494 A3 2.08359 -0.00002 0.00000 0.00031 0.00034 2.08393 A4 1.64151 0.00011 0.00000 0.00742 0.00741 1.64892 A5 2.09412 0.00003 0.00000 0.00191 0.00195 2.09607 A6 2.08956 0.00001 0.00000 -0.00407 -0.00416 2.08540 A7 1.71717 -0.00006 0.00000 -0.00622 -0.00618 1.71099 A8 1.71742 -0.00005 0.00000 0.00599 0.00598 1.72340 A9 2.02468 -0.00004 0.00000 -0.00083 -0.00081 2.02387 A10 1.64758 -0.00006 0.00000 -0.00974 -0.00973 1.63784 A11 2.09541 0.00006 0.00000 0.00123 0.00124 2.09664 A12 2.08481 0.00000 0.00000 0.00509 0.00498 2.08979 A13 1.71207 0.00008 0.00000 0.00256 0.00261 1.71468 A14 1.72549 -0.00003 0.00000 -0.00608 -0.00611 1.71939 A15 2.02437 -0.00006 0.00000 -0.00069 -0.00069 2.02369 A16 2.07581 -0.00001 0.00000 0.00167 0.00162 2.07743 A17 2.08321 0.00006 0.00000 0.00042 0.00044 2.08366 A18 2.09698 -0.00005 0.00000 -0.00234 -0.00232 2.09466 A19 1.57861 0.00009 0.00000 0.00069 0.00078 1.57938 A20 1.87137 0.00000 0.00000 0.00601 0.00584 1.87722 A21 1.68222 -0.00010 0.00000 0.00570 0.00577 1.68798 A22 2.21010 -0.00007 0.00000 -0.00170 -0.00175 2.20836 A23 2.08977 0.00003 0.00000 -0.00060 -0.00065 2.08911 A24 1.88581 0.00004 0.00000 -0.00325 -0.00323 1.88259 A25 1.87790 0.00003 0.00000 -0.00610 -0.00628 1.87162 A26 1.57958 0.00009 0.00000 -0.00008 0.00001 1.57959 A27 1.68568 -0.00018 0.00000 -0.01250 -0.01240 1.67328 A28 2.20882 -0.00010 0.00000 0.00136 0.00131 2.21013 A29 1.88388 0.00008 0.00000 0.00396 0.00392 1.88780 A30 2.08784 0.00004 0.00000 0.00317 0.00309 2.09093 A31 1.94457 -0.00004 0.00000 0.00002 0.00009 1.94466 A32 1.84875 0.00005 0.00000 0.00180 0.00187 1.85062 A33 1.96553 -0.00011 0.00000 -0.00087 -0.00109 1.96444 A34 1.85556 -0.00003 0.00000 -0.00180 -0.00184 1.85372 A35 1.94862 0.00010 0.00000 0.00042 0.00047 1.94909 A36 1.89385 0.00003 0.00000 0.00047 0.00055 1.89440 A37 1.96444 0.00000 0.00000 0.00061 0.00040 1.96484 A38 1.94415 -0.00003 0.00000 0.00030 0.00038 1.94453 A39 1.85126 0.00002 0.00000 -0.00284 -0.00279 1.84847 A40 1.94851 0.00004 0.00000 0.00112 0.00115 1.94966 A41 1.89452 -0.00002 0.00000 -0.00095 -0.00086 1.89366 A42 1.85416 -0.00001 0.00000 0.00155 0.00152 1.85568 A43 1.86210 -0.00015 0.00000 0.00021 0.00019 1.86229 A44 2.28820 0.00010 0.00000 -0.00082 -0.00081 2.28739 A45 2.13270 0.00005 0.00000 0.00063 0.00063 2.13333 A46 1.86235 -0.00004 0.00000 -0.00162 -0.00162 1.86073 A47 2.28833 -0.00024 0.00000 0.00043 0.00043 2.28876 A48 2.13232 0.00028 0.00000 0.00117 0.00117 2.13349 A49 1.92355 0.00006 0.00000 -0.00028 -0.00030 1.92325 D1 -1.17411 0.00002 0.00000 -0.00438 -0.00434 -1.17845 D2 -2.95615 0.00002 0.00000 -0.00196 -0.00199 -2.95814 D3 0.60734 0.00003 0.00000 0.00627 0.00623 0.61357 D4 1.71843 0.00000 0.00000 -0.00628 -0.00623 1.71220 D5 -0.06361 0.00000 0.00000 -0.00385 -0.00387 -0.06748 D6 -2.78330 0.00002 0.00000 0.00438 0.00434 -2.77896 D7 -0.00136 -0.00003 0.00000 0.00346 0.00347 0.00210 D8 2.89233 -0.00004 0.00000 0.00197 0.00197 2.89430 D9 -2.89563 -0.00001 0.00000 0.00547 0.00547 -2.89016 D10 -0.00193 -0.00002 0.00000 0.00397 0.00397 0.00204 D11 -1.23347 0.00000 0.00000 -0.02321 -0.02324 -1.25671 D12 1.01513 -0.00003 0.00000 -0.02321 -0.02328 0.99186 D13 2.95535 -0.00003 0.00000 -0.02312 -0.02313 2.93223 D14 0.88052 0.00005 0.00000 -0.02073 -0.02074 0.85978 D15 3.12912 0.00001 0.00000 -0.02073 -0.02077 3.10835 D16 -1.21384 0.00001 0.00000 -0.02063 -0.02062 -1.23446 D17 2.94035 -0.00002 0.00000 -0.02165 -0.02165 2.91870 D18 -1.09423 -0.00006 0.00000 -0.02166 -0.02169 -1.11592 D19 0.84599 -0.00005 0.00000 -0.02156 -0.02154 0.82446 D20 -0.56059 -0.00004 0.00000 -0.02978 -0.02980 -0.59039 D21 -2.76439 -0.00007 0.00000 -0.03201 -0.03197 -2.79637 D22 1.50868 -0.00006 0.00000 -0.03239 -0.03238 1.47630 D23 1.17755 0.00006 0.00000 -0.01843 -0.01853 1.15902 D24 -1.02626 0.00003 0.00000 -0.02066 -0.02070 -1.04695 D25 -3.03637 0.00005 0.00000 -0.02103 -0.02110 -3.05747 D26 2.98669 -0.00004 0.00000 -0.02256 -0.02261 2.96408 D27 0.78288 -0.00007 0.00000 -0.02478 -0.02478 0.75810 D28 -1.22723 -0.00006 0.00000 -0.02516 -0.02519 -1.25242 D29 1.17958 -0.00008 0.00000 -0.00301 -0.00306 1.17653 D30 -1.71211 -0.00009 0.00000 -0.00191 -0.00196 -1.71407 D31 2.95959 -0.00001 0.00000 -0.00568 -0.00567 2.95392 D32 0.06790 -0.00002 0.00000 -0.00458 -0.00458 0.06332 D33 -0.61395 -0.00001 0.00000 0.00883 0.00889 -0.60506 D34 2.77754 -0.00002 0.00000 0.00993 0.00999 2.78753 D35 -1.00406 0.00011 0.00000 -0.02280 -0.02274 -1.02680 D36 1.24527 0.00004 0.00000 -0.02298 -0.02297 1.22229 D37 -2.94511 0.00008 0.00000 -0.02075 -0.02076 -2.96587 D38 -3.11978 0.00004 0.00000 -0.02244 -0.02239 3.14101 D39 -0.87045 -0.00002 0.00000 -0.02262 -0.02263 -0.89308 D40 1.22236 0.00001 0.00000 -0.02039 -0.02042 1.20194 D41 1.10318 0.00009 0.00000 -0.02088 -0.02084 1.08234 D42 -2.93068 0.00002 0.00000 -0.02106 -0.02108 -2.95175 D43 -0.83786 0.00006 0.00000 -0.01883 -0.01886 -0.85673 D44 2.79336 -0.00005 0.00000 -0.03306 -0.03310 2.76025 D45 -1.47928 -0.00007 0.00000 -0.03416 -0.03418 -1.51345 D46 0.58820 -0.00007 0.00000 -0.03294 -0.03293 0.55526 D47 1.04442 0.00004 0.00000 -0.01926 -0.01922 1.02519 D48 3.05497 0.00001 0.00000 -0.02037 -0.02030 3.03467 D49 -1.16074 0.00002 0.00000 -0.01915 -0.01905 -1.17980 D50 -0.76314 -0.00002 0.00000 -0.01873 -0.01874 -0.78188 D51 1.24741 -0.00005 0.00000 -0.01983 -0.01981 1.22760 D52 -2.96830 -0.00004 0.00000 -0.01861 -0.01857 -2.98687 D53 -0.00693 0.00005 0.00000 0.02751 0.02749 0.02056 D54 -1.82692 -0.00004 0.00000 0.03207 0.03211 -1.79481 D55 1.79499 -0.00010 0.00000 0.01255 0.01256 1.80755 D56 1.80690 0.00015 0.00000 0.03264 0.03257 1.83947 D57 -0.01309 0.00005 0.00000 0.03720 0.03719 0.02410 D58 -2.67437 -0.00001 0.00000 0.01768 0.01764 -2.65673 D59 -1.80307 0.00015 0.00000 0.01995 0.01992 -1.78315 D60 2.66012 0.00005 0.00000 0.02451 0.02454 2.68466 D61 -0.00115 0.00000 0.00000 0.00499 0.00499 0.00384 D62 -1.86055 0.00010 0.00000 -0.00735 -0.00721 -1.86776 D63 1.26028 0.00006 0.00000 -0.00650 -0.00638 1.25390 D64 2.77882 0.00004 0.00000 -0.01137 -0.01136 2.76746 D65 -0.38354 0.00000 0.00000 -0.01052 -0.01053 -0.39407 D66 0.06760 0.00007 0.00000 0.00057 0.00056 0.06816 D67 -3.09475 0.00003 0.00000 0.00142 0.00138 -3.09337 D68 1.87035 -0.00009 0.00000 -0.01923 -0.01936 1.85099 D69 -1.25092 -0.00001 0.00000 -0.01806 -0.01817 -1.26909 D70 -0.06572 -0.00007 0.00000 -0.00873 -0.00871 -0.07443 D71 3.09619 0.00001 0.00000 -0.00756 -0.00751 3.08868 D72 -2.76617 -0.00008 0.00000 -0.02605 -0.02608 -2.79225 D73 0.39574 0.00000 0.00000 -0.02488 -0.02489 0.37085 D74 -0.01756 0.00002 0.00000 0.03948 0.03946 0.02191 D75 2.18390 0.00001 0.00000 0.04127 0.04122 2.22512 D76 -2.06129 0.00001 0.00000 0.04322 0.04321 -2.01807 D77 -2.22054 0.00007 0.00000 0.03981 0.03984 -2.18070 D78 -0.01908 0.00006 0.00000 0.04160 0.04160 0.02252 D79 2.01891 0.00006 0.00000 0.04356 0.04359 2.06250 D80 2.02329 0.00003 0.00000 0.04148 0.04148 2.06476 D81 -2.05844 0.00003 0.00000 0.04327 0.04323 -2.01521 D82 -0.02044 0.00002 0.00000 0.04523 0.04523 0.02478 D83 -0.11131 -0.00012 0.00000 -0.00630 -0.00625 -0.11757 D84 3.04877 -0.00009 0.00000 -0.00704 -0.00697 3.04180 D85 0.11064 0.00012 0.00000 0.00917 0.00912 0.11975 D86 -3.04904 0.00005 0.00000 0.00812 0.00805 -3.04099 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.080221 0.001800 NO RMS Displacement 0.021164 0.001200 NO Predicted change in Energy=-2.856601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814347 0.744335 -0.170532 2 6 0 -1.511612 0.474472 0.147382 3 6 0 -2.369970 3.060325 0.184650 4 6 0 -3.255650 2.069267 -0.150493 5 1 0 -3.416949 -0.004544 -0.647975 6 1 0 -4.192194 2.319443 -0.611263 7 6 0 -0.670366 1.485024 -1.684790 8 1 0 -1.028095 0.692898 -2.297185 9 6 0 -1.117336 2.782780 -1.683847 10 1 0 -1.900530 3.184228 -2.279870 11 1 0 -2.634706 4.091077 0.040852 12 1 0 -1.107555 -0.506068 -0.023170 13 6 0 -1.292545 2.789184 1.219947 14 1 0 -0.466065 3.475240 1.117544 15 1 0 -1.743450 2.999953 2.183896 16 6 0 -0.813860 1.305502 1.210334 17 1 0 0.259465 1.232950 1.125500 18 1 0 -1.075813 0.853181 2.160843 19 6 0 0.745046 1.491284 -1.244762 20 6 0 -0.002878 3.654172 -1.249798 21 8 0 1.055203 2.809648 -0.910804 22 8 0 1.536282 0.605987 -1.140048 23 8 0 0.072691 4.838139 -1.150701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367850 0.000000 3 C 2.384835 2.724850 0.000000 4 C 1.396637 2.381968 1.370747 0.000000 5 H 1.073267 2.119519 3.344078 2.138738 0.000000 6 H 2.138614 3.341404 2.122000 1.073318 2.450157 7 C 2.727316 2.255164 2.977421 3.062532 3.292039 8 H 2.777768 2.501481 3.683049 3.385953 2.985455 9 C 3.053723 2.972733 2.266585 2.726291 3.759046 10 H 3.352230 3.658632 2.511889 2.759299 3.889843 11 H 3.358219 3.788473 1.073877 2.123653 4.226169 12 H 2.120934 1.074155 3.788937 3.356021 2.444423 13 C 2.903570 2.560523 1.518619 2.500034 3.975819 14 H 3.825103 3.322498 2.160393 3.371419 4.892205 15 H 3.431904 3.252567 2.095986 2.932968 4.455008 16 C 2.494724 1.518992 2.559866 2.897849 3.456242 17 H 3.371463 2.160721 3.337429 3.831921 4.265281 18 H 2.910268 2.094604 3.232904 3.401887 3.755805 19 C 3.792253 2.839803 3.769408 4.187728 4.462719 20 C 4.187639 3.786672 2.830799 3.781656 5.040265 21 O 4.448251 3.627856 3.604812 4.439560 5.290453 22 O 4.459493 3.311258 4.799730 5.107154 5.014916 23 O 5.104405 4.820438 3.303086 4.443526 5.990150 6 7 8 9 10 6 H 0.000000 7 C 3.775180 0.000000 8 H 3.936940 1.063232 0.000000 9 C 3.289356 1.372572 2.179852 0.000000 10 H 2.963751 2.180532 2.639729 1.062919 0.000000 11 H 2.447388 3.691611 4.426651 2.643604 2.597526 12 H 4.224259 2.629936 2.571960 3.684354 4.397703 13 C 3.461495 3.244293 4.102995 2.909082 3.574132 14 H 4.267163 3.443222 4.440460 2.958284 3.699297 15 H 3.777878 4.291067 5.090612 3.924108 4.470329 16 C 3.969815 2.904232 3.567054 3.263546 4.109986 17 H 4.900416 2.970834 3.696518 3.491416 4.479911 18 H 4.421123 3.918228 4.461164 4.301944 5.082703 19 C 5.046138 1.482247 2.211119 2.308511 3.307050 20 C 4.442926 2.310836 3.304124 1.479777 2.209746 21 O 5.278749 2.308954 3.277624 2.306132 3.278873 22 O 6.002581 2.436954 2.814703 3.475030 4.445019 23 O 4.982375 3.475740 4.439503 2.434114 2.811413 11 12 13 14 15 11 H 0.000000 12 H 4.844588 0.000000 13 C 2.210563 3.526790 0.000000 14 H 2.498305 4.190890 1.078994 0.000000 15 H 2.564670 4.191383 1.084868 1.730526 0.000000 16 C 3.527407 2.211239 1.559020 2.199394 2.164052 17 H 4.209701 2.492463 2.199891 2.356761 2.873007 18 H 4.172348 2.572641 2.163415 2.887120 2.248310 19 C 4.453589 2.985605 3.451248 3.314115 4.497154 20 C 2.963644 4.475771 2.917376 2.418856 3.904850 21 O 4.020341 4.057017 3.170557 2.621347 4.176822 22 O 5.562151 3.077980 4.282311 4.163980 5.247506 23 O 3.050885 5.587920 3.417902 2.700497 4.218629 16 17 18 19 20 16 C 0.000000 17 H 1.079114 0.000000 18 H 1.084749 1.731799 0.000000 19 C 2.914138 2.433242 3.914186 0.000000 20 C 3.496597 3.401938 4.541939 2.288558 0.000000 21 O 3.202355 2.695497 4.219479 1.394922 1.395591 22 O 3.396585 2.675080 4.216637 1.191961 3.416503 23 O 4.340505 4.267711 5.307096 3.415017 1.190508 21 22 23 21 O 0.000000 22 O 2.267182 0.000000 23 O 2.266640 4.478094 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 -2.305493 -0.660205 -0.668757 2 6 0 -1.392092 -1.351269 0.079002 3 6 0 -1.352359 1.372714 0.135117 4 6 0 -2.286808 0.736005 -0.639708 5 1 0 -2.864126 -1.163834 -1.434387 6 1 0 -2.832996 1.285574 -1.382448 7 6 0 0.379733 -0.682732 -1.145523 8 1 0 0.073225 -1.309343 -1.947941 9 6 0 0.392834 0.689766 -1.139751 10 1 0 0.079750 1.330303 -1.928096 11 1 0 -1.206063 2.432448 0.041448 12 1 0 -1.276598 -2.410650 -0.055832 13 6 0 -0.921620 0.756512 1.454572 14 1 0 0.043533 1.125465 1.765348 15 1 0 -1.632652 1.106980 2.195210 16 6 0 -0.961059 -0.801781 1.427931 17 1 0 -0.023288 -1.230273 1.746470 18 1 0 -1.707602 -1.139373 2.138837 19 6 0 1.426266 -1.151395 -0.206281 20 6 0 1.448175 1.137057 -0.203843 21 8 0 1.965302 -0.013270 0.393652 22 8 0 1.794640 -2.250765 0.070229 23 8 0 1.837728 2.227120 0.074223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024092 0.9015733 0.6871028 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 824.4803486112 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.007150 0.000092 0.006954 Ang= -1.14 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) = -605.603563978 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.001575175 -0.000627049 -0.000903709 2 6 0.002309840 -0.000814591 0.000915264 3 6 -0.000459829 -0.000850826 -0.000348792 4 6 -0.000030749 0.001717648 0.000278792 5 1 -0.000143232 0.000143302 0.000046972 6 1 0.000059945 -0.000020566 0.000137863 7 6 0.000537366 0.000237045 -0.000380177 8 1 -0.000187415 -0.000257629 0.000188945 9 6 -0.000768715 0.000197874 0.000135584 10 1 0.000010437 0.000120384 -0.000345166 11 1 -0.000119096 0.000014840 -0.000123277 12 1 -0.000123040 0.000067635 0.000128869 13 6 0.000050719 0.000052653 0.000053439 14 1 -0.000043436 -0.000127184 0.000094750 15 1 -0.000011318 -0.000096884 -0.000056818 16 6 -0.000093711 0.000148334 0.000013874 17 1 -0.000040653 -0.000005828 -0.000072925 18 1 0.000126538 -0.000016153 0.000046153 19 6 0.000914197 -0.001295141 0.000109892 20 6 -0.000047412 -0.000927822 0.000120897 21 8 0.000424620 -0.000066308 -0.000010449 22 8 -0.000987583 0.001097107 -0.000100639 23 8 0.000197705 0.001309159 0.000070657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309840 RMS 0.000587231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983472 RMS 0.000271388 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 11 12 20 21 30 32 33 34 35 36 37 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 --- -0.07693 0.00046 0.00290 0.00735 0.00919 Eigenvalues --- 0.01461 0.01709 0.01862 0.02173 0.02233 Eigenvalues --- 0.02756 0.02884 0.02991 0.03326 0.03610 Eigenvalues --- 0.03760 0.04450 0.04584 0.04717 0.04870 Eigenvalues --- 0.05118 0.05351 0.05523 0.06082 0.06907 Eigenvalues --- 0.08090 0.08939 0.09370 0.09814 0.10380 Eigenvalues --- 0.10644 0.11573 0.11802 0.13149 0.14404 Eigenvalues --- 0.15475 0.17355 0.19840 0.21056 0.24073 Eigenvalues --- 0.26249 0.27599 0.29023 0.29351 0.29659 Eigenvalues --- 0.29887 0.29930 0.29982 0.30130 0.30243 Eigenvalues --- 0.30326 0.30763 0.31392 0.31727 0.32706 Eigenvalues --- 0.35081 0.35643 0.36741 0.39109 0.44043 Eigenvalues --- 0.64397 0.72533 0.95634 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D65 1 -0.60800 -0.53424 -0.17113 0.13536 -0.12610 D58 D3 D60 R23 D46 1 0.12268 0.11983 -0.11711 0.11699 0.11319 RFO step: Lambda0=1.720707299D-06 Lambda=-6.26963461D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691900 RMS(Int)= 0.00002564 Iteration 2 RMS(Cart)= 0.00003410 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58486 0.00198 0.00000 0.00688 0.00688 2.59174 R2 2.63926 0.00085 0.00000 0.00228 0.00229 2.64155 R3 2.02818 -0.00004 0.00000 -0.00036 -0.00036 2.02782 R4 4.26164 0.00023 0.00000 0.01257 0.01257 4.27421 R5 2.02986 -0.00013 0.00000 -0.00053 -0.00053 2.02932 R6 2.87048 -0.00012 0.00000 -0.00086 -0.00086 2.86962 R7 2.59034 -0.00077 0.00000 -0.00203 -0.00202 2.58832 R8 4.28322 0.00011 0.00000 -0.01979 -0.01979 4.26343 R9 2.02933 0.00006 0.00000 0.00040 0.00040 2.02973 R10 2.86977 0.00031 0.00000 0.00086 0.00086 2.87064 R11 2.02828 -0.00012 0.00000 -0.00040 -0.00040 2.02787 R12 2.00922 0.00015 0.00000 0.00017 0.00017 2.00939 R13 2.59379 0.00054 0.00000 0.00227 0.00227 2.59606 R14 2.80104 0.00003 0.00000 -0.00152 -0.00151 2.79953 R15 2.00863 0.00023 0.00000 0.00116 0.00116 2.00979 R16 2.79637 0.00054 0.00000 0.00404 0.00404 2.80041 R17 2.03900 -0.00012 0.00000 -0.00051 -0.00051 2.03850 R18 2.05010 -0.00006 0.00000 -0.00029 -0.00029 2.04982 R19 2.94612 0.00005 0.00000 -0.00037 -0.00037 2.94575 R20 2.03923 -0.00003 0.00000 0.00017 0.00017 2.03940 R21 2.04988 0.00002 0.00000 0.00015 0.00015 2.05003 R22 2.63602 0.00010 0.00000 0.00025 0.00024 2.63626 R23 2.25248 -0.00148 0.00000 -0.00317 -0.00317 2.24931 R24 2.63728 0.00033 0.00000 0.00003 0.00002 2.63731 R25 2.24973 0.00132 0.00000 0.00197 0.00197 2.25170 A1 2.07689 -0.00037 0.00000 -0.00115 -0.00115 2.07574 A2 2.09494 0.00039 0.00000 0.00271 0.00271 2.09765 A3 2.08393 -0.00001 0.00000 -0.00096 -0.00096 2.08297 A4 1.64892 -0.00015 0.00000 -0.00489 -0.00490 1.64402 A5 2.09607 0.00006 0.00000 -0.00035 -0.00034 2.09573 A6 2.08540 -0.00012 0.00000 -0.00011 -0.00012 2.08528 A7 1.71099 0.00011 0.00000 0.00402 0.00403 1.71502 A8 1.72340 0.00000 0.00000 -0.00063 -0.00063 1.72277 A9 2.02387 0.00008 0.00000 0.00112 0.00111 2.02498 A10 1.63784 0.00027 0.00000 0.00742 0.00742 1.64526 A11 2.09664 -0.00024 0.00000 -0.00286 -0.00287 2.09378 A12 2.08979 0.00013 0.00000 -0.00077 -0.00079 2.08900 A13 1.71468 -0.00004 0.00000 -0.00065 -0.00064 1.71405 A14 1.71939 -0.00018 0.00000 0.00110 0.00109 1.72048 A15 2.02369 0.00009 0.00000 0.00037 0.00036 2.02404 A16 2.07743 0.00010 0.00000 -0.00040 -0.00039 2.07703 A17 2.08366 -0.00003 0.00000 0.00058 0.00058 2.08423 A18 2.09466 -0.00006 0.00000 -0.00017 -0.00017 2.09449 A19 1.57938 -0.00008 0.00000 -0.00318 -0.00316 1.57623 A20 1.87722 0.00010 0.00000 -0.00212 -0.00215 1.87507 A21 1.68798 -0.00013 0.00000 -0.00775 -0.00773 1.68025 A22 2.20836 0.00003 0.00000 0.00236 0.00233 2.21068 A23 2.08911 -0.00007 0.00000 0.00100 0.00094 2.09006 A24 1.88259 0.00009 0.00000 0.00267 0.00267 1.88525 A25 1.87162 -0.00005 0.00000 0.00257 0.00254 1.87417 A26 1.57959 -0.00001 0.00000 0.00449 0.00451 1.58410 A27 1.67328 0.00018 0.00000 0.00619 0.00621 1.67950 A28 2.21013 0.00013 0.00000 0.00006 0.00002 2.21015 A29 1.88780 -0.00022 0.00000 -0.00363 -0.00364 1.88416 A30 2.09093 0.00004 0.00000 -0.00253 -0.00258 2.08835 A31 1.94466 -0.00002 0.00000 0.00107 0.00107 1.94573 A32 1.85062 -0.00010 0.00000 -0.00043 -0.00043 1.85019 A33 1.96444 0.00032 0.00000 0.00025 0.00025 1.96468 A34 1.85372 0.00006 0.00000 -0.00021 -0.00021 1.85351 A35 1.94909 -0.00020 0.00000 -0.00024 -0.00024 1.94884 A36 1.89440 -0.00007 0.00000 -0.00053 -0.00053 1.89387 A37 1.96484 -0.00005 0.00000 0.00038 0.00038 1.96523 A38 1.94453 -0.00004 0.00000 -0.00059 -0.00059 1.94393 A39 1.84847 0.00007 0.00000 0.00021 0.00021 1.84868 A40 1.94966 0.00005 0.00000 0.00068 0.00067 1.95033 A41 1.89366 0.00001 0.00000 0.00027 0.00027 1.89393 A42 1.85568 -0.00003 0.00000 -0.00103 -0.00103 1.85465 A43 1.86229 0.00012 0.00000 -0.00016 -0.00015 1.86214 A44 2.28739 -0.00006 0.00000 0.00049 0.00049 2.28788 A45 2.13333 -0.00007 0.00000 -0.00035 -0.00035 2.13298 A46 1.86073 0.00002 0.00000 0.00110 0.00110 1.86184 A47 2.28876 0.00010 0.00000 -0.00046 -0.00047 2.28830 A48 2.13349 -0.00012 0.00000 -0.00057 -0.00058 2.13291 A49 1.92325 0.00000 0.00000 0.00020 0.00020 1.92344 D1 -1.17845 0.00003 0.00000 0.00114 0.00115 -1.17731 D2 -2.95814 -0.00002 0.00000 -0.00053 -0.00053 -2.95867 D3 0.61357 -0.00008 0.00000 -0.00253 -0.00253 0.61104 D4 1.71220 0.00007 0.00000 0.00373 0.00373 1.71594 D5 -0.06748 0.00002 0.00000 0.00206 0.00206 -0.06542 D6 -2.77896 -0.00005 0.00000 0.00006 0.00006 -2.77890 D7 0.00210 0.00007 0.00000 0.00349 0.00348 0.00559 D8 2.89430 0.00010 0.00000 0.00354 0.00353 2.89784 D9 -2.89016 -0.00003 0.00000 0.00038 0.00038 -2.88978 D10 0.00204 0.00001 0.00000 0.00043 0.00043 0.00247 D11 -1.25671 -0.00008 0.00000 0.00911 0.00911 -1.24760 D12 0.99186 -0.00006 0.00000 0.00978 0.00976 1.00162 D13 2.93223 0.00001 0.00000 0.00915 0.00916 2.94139 D14 0.85978 -0.00003 0.00000 0.00843 0.00843 0.86821 D15 3.10835 -0.00001 0.00000 0.00910 0.00908 3.11743 D16 -1.23446 0.00006 0.00000 0.00847 0.00847 -1.22599 D17 2.91870 0.00008 0.00000 0.01044 0.01044 2.92914 D18 -1.11592 0.00010 0.00000 0.01111 0.01109 -1.10482 D19 0.82446 0.00017 0.00000 0.01048 0.01048 0.83494 D20 -0.59039 0.00011 0.00000 0.00382 0.00382 -0.58657 D21 -2.79637 0.00012 0.00000 0.00309 0.00309 -2.79327 D22 1.47630 0.00013 0.00000 0.00449 0.00449 1.48079 D23 1.15902 -0.00010 0.00000 -0.00234 -0.00235 1.15667 D24 -1.04695 -0.00009 0.00000 -0.00308 -0.00308 -1.05004 D25 -3.05747 -0.00007 0.00000 -0.00168 -0.00169 -3.05916 D26 2.96408 0.00005 0.00000 0.00224 0.00223 2.96631 D27 0.75810 0.00006 0.00000 0.00150 0.00150 0.75960 D28 -1.25242 0.00007 0.00000 0.00290 0.00290 -1.24952 D29 1.17653 -0.00002 0.00000 -0.00019 -0.00020 1.17633 D30 -1.71407 -0.00005 0.00000 -0.00036 -0.00036 -1.71443 D31 2.95392 0.00005 0.00000 0.00301 0.00300 2.95691 D32 0.06332 0.00002 0.00000 0.00285 0.00284 0.06616 D33 -0.60506 0.00000 0.00000 -0.00577 -0.00576 -0.61083 D34 2.78753 -0.00004 0.00000 -0.00593 -0.00592 2.78160 D35 -1.02680 -0.00029 0.00000 0.00911 0.00912 -1.01768 D36 1.22229 -0.00016 0.00000 0.01167 0.01166 1.23395 D37 -2.96587 -0.00011 0.00000 0.01010 0.01010 -2.95577 D38 3.14101 -0.00009 0.00000 0.01058 0.01059 -3.13158 D39 -0.89308 0.00004 0.00000 0.01314 0.01313 -0.87995 D40 1.20194 0.00009 0.00000 0.01158 0.01157 1.21352 D41 1.08234 -0.00013 0.00000 0.01010 0.01011 1.09246 D42 -2.95175 0.00000 0.00000 0.01266 0.01265 -2.93910 D43 -0.85673 0.00006 0.00000 0.01109 0.01109 -0.84563 D44 2.76025 0.00016 0.00000 0.00823 0.00823 2.76849 D45 -1.51345 0.00016 0.00000 0.00828 0.00828 -1.50518 D46 0.55526 0.00019 0.00000 0.00750 0.00750 0.56276 D47 1.02519 -0.00009 0.00000 -0.00098 -0.00097 1.02422 D48 3.03467 -0.00008 0.00000 -0.00093 -0.00093 3.03375 D49 -1.17980 -0.00005 0.00000 -0.00172 -0.00170 -1.18150 D50 -0.78188 0.00003 0.00000 -0.00092 -0.00093 -0.78281 D51 1.22760 0.00004 0.00000 -0.00088 -0.00088 1.22672 D52 -2.98687 0.00007 0.00000 -0.00166 -0.00166 -2.98853 D53 0.02056 -0.00016 0.00000 -0.01164 -0.01165 0.00891 D54 -1.79481 -0.00016 0.00000 -0.01988 -0.01988 -1.81469 D55 1.80755 -0.00006 0.00000 -0.00507 -0.00508 1.80247 D56 1.83947 -0.00016 0.00000 -0.01651 -0.01653 1.82294 D57 0.02410 -0.00017 0.00000 -0.02474 -0.02475 -0.00065 D58 -2.65673 -0.00006 0.00000 -0.00993 -0.00995 -2.66668 D59 -1.78315 -0.00009 0.00000 -0.00314 -0.00315 -1.78630 D60 2.68466 -0.00010 0.00000 -0.01138 -0.01138 2.67329 D61 0.00384 0.00001 0.00000 0.00343 0.00343 0.00726 D62 -1.86776 -0.00012 0.00000 0.00092 0.00094 -1.86681 D63 1.25390 -0.00009 0.00000 0.00037 0.00040 1.25429 D64 2.76746 0.00006 0.00000 0.00896 0.00896 2.77642 D65 -0.39407 0.00008 0.00000 0.00841 0.00841 -0.38566 D66 0.06816 -0.00004 0.00000 -0.00372 -0.00373 0.06443 D67 -3.09337 -0.00001 0.00000 -0.00427 -0.00428 -3.09765 D68 1.85099 -0.00001 0.00000 0.00236 0.00233 1.85332 D69 -1.26909 -0.00008 0.00000 -0.00102 -0.00104 -1.27013 D70 -0.07443 0.00003 0.00000 -0.00197 -0.00196 -0.07639 D71 3.08868 -0.00005 0.00000 -0.00535 -0.00533 3.08334 D72 -2.79225 0.00009 0.00000 0.01081 0.01079 -2.78146 D73 0.37085 0.00002 0.00000 0.00743 0.00742 0.37827 D74 0.02191 0.00004 0.00000 -0.00521 -0.00521 0.01670 D75 2.22512 -0.00001 0.00000 -0.00516 -0.00516 2.21997 D76 -2.01807 -0.00002 0.00000 -0.00586 -0.00586 -2.02393 D77 -2.18070 -0.00002 0.00000 -0.00665 -0.00665 -2.18735 D78 0.02252 -0.00008 0.00000 -0.00660 -0.00660 0.01591 D79 2.06250 -0.00008 0.00000 -0.00730 -0.00730 2.05520 D80 2.06476 0.00007 0.00000 -0.00593 -0.00593 2.05883 D81 -2.01521 0.00001 0.00000 -0.00588 -0.00588 -2.02109 D82 0.02478 0.00000 0.00000 -0.00658 -0.00658 0.01820 D83 -0.11757 0.00005 0.00000 0.00249 0.00250 -0.11506 D84 3.04180 0.00003 0.00000 0.00297 0.00298 3.04478 D85 0.11975 -0.00005 0.00000 -0.00035 -0.00036 0.11939 D86 -3.04099 0.00002 0.00000 0.00266 0.00264 -3.03835 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.027386 0.001800 NO RMS Displacement 0.006917 0.001200 NO Predicted change in Energy=-3.066524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812983 0.739698 -0.169347 2 6 0 -1.506465 0.472899 0.151307 3 6 0 -2.371515 3.057305 0.177860 4 6 0 -3.256379 2.065249 -0.152082 5 1 0 -3.416157 -0.010452 -0.643630 6 1 0 -4.194111 2.313385 -0.611036 7 6 0 -0.673419 1.489361 -1.689521 8 1 0 -1.038576 0.698088 -2.298787 9 6 0 -1.118506 2.788992 -1.679023 10 1 0 -1.894936 3.198720 -2.279342 11 1 0 -2.641431 4.086822 0.033265 12 1 0 -1.100466 -0.507017 -0.016411 13 6 0 -1.296092 2.791254 1.217221 14 1 0 -0.472102 3.480404 1.118423 15 1 0 -1.751618 3.000178 2.179227 16 6 0 -0.811117 1.309806 1.210570 17 1 0 0.262423 1.240917 1.124266 18 1 0 -1.068926 0.858668 2.162863 19 6 0 0.741323 1.485969 -1.250006 20 6 0 0.003615 3.652637 -1.241948 21 8 0 1.058477 2.801268 -0.910068 22 8 0 1.526949 0.597502 -1.149025 23 8 0 0.086781 4.836821 -1.139067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371492 0.000000 3 C 2.384691 2.725468 0.000000 4 C 1.397850 2.385335 1.369679 0.000000 5 H 1.073075 2.124259 3.343241 2.139086 0.000000 6 H 2.139882 3.345444 2.120762 1.073104 2.450815 7 C 2.729590 2.261816 2.971379 3.060563 3.296353 8 H 2.772142 2.504515 3.671024 3.375815 2.982359 9 C 3.057773 2.977400 2.256111 2.725041 3.766713 10 H 3.367741 3.672746 2.506984 2.768306 3.910045 11 H 3.357636 3.789792 1.074089 2.121148 4.224458 12 H 2.123771 1.073872 3.789156 3.359006 2.449981 13 C 2.903861 2.560312 1.519075 2.498959 3.975801 14 H 3.827472 3.324200 2.161352 3.371801 4.894728 15 H 3.428128 3.249569 2.095950 2.928036 4.450068 16 C 2.497331 1.518539 2.560291 2.899452 3.459389 17 H 3.373836 2.159969 3.336552 3.832825 4.268879 18 H 2.914633 2.094424 3.235889 3.405841 3.760487 19 C 3.789173 2.835938 3.767978 4.186003 4.460001 20 C 4.191528 3.785794 2.830462 3.786181 5.046885 21 O 4.448251 3.623086 3.607490 4.442324 5.291418 22 O 4.451404 3.302725 4.796799 5.101804 5.005930 23 O 5.112280 4.821547 3.308201 4.453366 6.001008 6 7 8 9 10 6 H 0.000000 7 C 3.773251 0.000000 8 H 3.926206 1.063324 0.000000 9 C 3.290310 1.373774 2.182287 0.000000 10 H 2.975444 2.182178 2.643272 1.063533 0.000000 11 H 2.443567 3.686172 4.414876 2.633551 2.587302 12 H 4.228344 2.639544 2.581734 3.691651 4.414128 13 C 3.459681 3.245272 4.099996 2.901683 3.570797 14 H 4.266886 3.448090 4.442915 2.953234 3.694402 15 H 3.771343 4.290955 5.085338 3.915549 4.465288 16 C 3.971155 2.908906 3.569528 3.260710 4.113654 17 H 4.901240 2.975722 3.701966 3.487396 4.480149 18 H 4.424646 3.923654 4.464642 4.299848 5.088351 19 C 5.044939 1.481445 2.211049 2.311037 3.308007 20 C 4.451129 2.310510 3.306422 1.481915 2.210593 21 O 5.283666 2.308269 3.278649 2.308830 3.279562 22 O 5.997017 2.434988 2.813182 3.475912 4.444463 23 O 4.997258 3.476549 4.443027 2.436775 2.812615 11 12 13 14 15 11 H 0.000000 12 H 4.845658 0.000000 13 C 2.211377 3.526855 0.000000 14 H 2.500260 4.193115 1.078725 0.000000 15 H 2.564706 4.188705 1.084717 1.730053 0.000000 16 C 3.528161 2.211346 1.558824 2.198845 2.163376 17 H 4.209730 2.492766 2.200262 2.356876 2.874770 18 H 4.174798 2.572027 2.163499 2.884536 2.247754 19 C 4.455811 2.980929 3.455725 3.325601 4.501913 20 C 2.968325 4.474780 2.911826 2.413984 3.900126 21 O 4.028876 4.050236 3.173240 2.630337 4.180902 22 O 5.563143 3.066935 4.287333 4.177157 5.253486 23 O 3.062679 5.588070 3.413030 2.692300 4.214742 16 17 18 19 20 16 C 0.000000 17 H 1.079204 0.000000 18 H 1.084828 1.731267 0.000000 19 C 2.914711 2.434453 3.913844 0.000000 20 C 3.488193 3.388561 4.533138 2.288827 0.000000 21 O 3.196396 2.684570 4.212177 1.395047 1.395603 22 O 3.397296 2.679713 4.216085 1.190285 3.415118 23 O 4.332073 4.252536 5.297556 3.415984 1.191551 21 22 23 21 O 0.000000 22 O 2.265645 0.000000 23 O 2.267181 4.477277 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 -2.307350 -0.665807 -0.661903 2 6 0 -1.390381 -1.351647 0.092936 3 6 0 -1.351194 1.373386 0.121810 4 6 0 -2.288459 0.731796 -0.643642 5 1 0 -2.869189 -1.174262 -1.421705 6 1 0 -2.837548 1.276114 -1.387800 7 6 0 0.378679 -0.682322 -1.147322 8 1 0 0.063617 -1.309788 -1.945871 9 6 0 0.390832 0.691375 -1.139238 10 1 0 0.087334 1.333336 -1.930993 11 1 0 -1.209013 2.433089 0.019432 12 1 0 -1.274812 -2.411840 -0.032904 13 6 0 -0.921143 0.769570 1.447725 14 1 0 0.041881 1.143482 1.758247 15 1 0 -1.634996 1.124161 2.183447 16 6 0 -0.956438 -0.788802 1.434897 17 1 0 -0.016636 -1.212663 1.753951 18 1 0 -1.699164 -1.122454 2.151755 19 6 0 1.422632 -1.155318 -0.208644 20 6 0 1.450398 1.133331 -0.202185 21 8 0 1.965559 -0.019438 0.392323 22 8 0 1.786440 -2.254502 0.067432 23 8 0 1.845885 2.222372 0.075974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025177 0.9017138 0.6871140 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 824.4487403500 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001679 -0.000400 0.000750 Ang= 0.22 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) = -605.603577522 A.U. after 12 cycles NFock= 12 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 0.000839239 0.000477292 0.000351005 2 6 -0.001311263 0.000428292 -0.000648515 3 6 0.000672131 0.000743596 0.000072789 4 6 -0.000215529 -0.001121527 -0.000255185 5 1 0.000107338 -0.000142773 0.000037384 6 1 -0.000069867 -0.000130525 -0.000015238 7 6 -0.000347887 -0.000102729 0.000589525 8 1 0.000012369 0.000099428 -0.000091713 9 6 0.000342082 0.000024203 0.000190934 10 1 0.000104367 -0.000161810 0.000005922 11 1 0.000137757 0.000004788 0.000063226 12 1 0.000007521 -0.000036491 -0.000060654 13 6 -0.000139469 -0.000071163 0.000216246 14 1 0.000001546 0.000036724 0.000003355 15 1 -0.000067307 -0.000067581 0.000017684 16 6 0.000028583 -0.000077474 0.000082587 17 1 -0.000062660 0.000122998 -0.000113086 18 1 0.000067759 0.000019762 0.000029239 19 6 -0.001179222 0.001011015 -0.000393370 20 6 0.000149891 0.000701556 -0.000351836 21 8 -0.000141486 0.000455240 0.000080762 22 8 0.001241754 -0.001402049 0.000138511 23 8 -0.000177647 -0.000810773 0.000050428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402049 RMS 0.000455590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877882 RMS 0.000221564 Search for a saddle point. Step number 45 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 20 21 31 32 33 34 35 36 37 41 42 43 44 45 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 0 Eigenvalues --- -0.08592 0.00046 0.00384 0.00533 0.00993 Eigenvalues --- 0.01422 0.01736 0.01867 0.02130 0.02313 Eigenvalues --- 0.02762 0.02983 0.03088 0.03332 0.03621 Eigenvalues --- 0.03799 0.04447 0.04591 0.04720 0.04871 Eigenvalues --- 0.05138 0.05351 0.05530 0.06073 0.06915 Eigenvalues --- 0.08125 0.08991 0.09362 0.09817 0.10379 Eigenvalues --- 0.10636 0.11567 0.11819 0.13153 0.14501 Eigenvalues --- 0.15466 0.17367 0.19869 0.21055 0.24081 Eigenvalues --- 0.26397 0.27619 0.29024 0.29378 0.29666 Eigenvalues --- 0.29887 0.29960 0.29983 0.30130 0.30254 Eigenvalues --- 0.30335 0.30784 0.31437 0.31715 0.32898 Eigenvalues --- 0.35424 0.35824 0.36829 0.39205 0.44065 Eigenvalues --- 0.65453 0.72586 0.95745 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 R23 1 -0.57489 -0.56391 -0.17943 -0.12815 0.12716 D33 R1 D3 R7 D46 1 -0.11961 0.11706 0.11698 0.11684 0.11299 RFO step: Lambda0=4.264218439D-06 Lambda=-4.24536191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02109740 RMS(Int)= 0.00015601 Iteration 2 RMS(Cart)= 0.00020805 RMS(Int)= 0.00004406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59174 -0.00115 0.00000 -0.00771 -0.00769 2.58405 R2 2.64155 -0.00060 0.00000 -0.00125 -0.00121 2.64034 R3 2.02782 0.00002 0.00000 0.00040 0.00040 2.02822 R4 4.27421 -0.00023 0.00000 0.01283 0.01282 4.28703 R5 2.02932 0.00005 0.00000 0.00046 0.00046 2.02978 R6 2.86962 0.00014 0.00000 0.00088 0.00086 2.87049 R7 2.58832 0.00080 0.00000 0.00205 0.00207 2.59039 R8 4.26343 -0.00001 0.00000 0.00420 0.00419 4.26762 R9 2.02973 -0.00004 0.00000 -0.00021 -0.00021 2.02953 R10 2.87064 -0.00013 0.00000 -0.00053 -0.00052 2.87011 R11 2.02787 0.00004 0.00000 0.00023 0.00023 2.02810 R12 2.00939 -0.00003 0.00000 -0.00037 -0.00037 2.00903 R13 2.59606 -0.00020 0.00000 -0.00230 -0.00232 2.59373 R14 2.79953 0.00003 0.00000 -0.00168 -0.00168 2.79784 R15 2.00979 -0.00014 0.00000 -0.00049 -0.00049 2.00929 R16 2.80041 -0.00025 0.00000 0.00032 0.00032 2.80074 R17 2.03850 0.00002 0.00000 0.00085 0.00085 2.03934 R18 2.04982 0.00003 0.00000 0.00017 0.00017 2.04999 R19 2.94575 -0.00010 0.00000 0.00004 0.00002 2.94577 R20 2.03940 -0.00006 0.00000 -0.00045 -0.00045 2.03895 R21 2.05003 0.00000 0.00000 -0.00007 -0.00007 2.04995 R22 2.63626 0.00037 0.00000 0.00207 0.00206 2.63832 R23 2.24931 0.00188 0.00000 0.00274 0.00274 2.25205 R24 2.63731 -0.00018 0.00000 -0.00130 -0.00131 2.63600 R25 2.25170 -0.00081 0.00000 -0.00150 -0.00150 2.25020 A1 2.07574 0.00024 0.00000 0.00178 0.00175 2.07748 A2 2.09765 -0.00029 0.00000 -0.00379 -0.00377 2.09388 A3 2.08297 0.00005 0.00000 0.00245 0.00247 2.08544 A4 1.64402 0.00009 0.00000 -0.00503 -0.00505 1.63897 A5 2.09573 -0.00009 0.00000 0.00089 0.00087 2.09661 A6 2.08528 0.00008 0.00000 0.00464 0.00460 2.08989 A7 1.71502 -0.00008 0.00000 -0.00382 -0.00376 1.71126 A8 1.72277 0.00003 0.00000 -0.00205 -0.00209 1.72068 A9 2.02498 -0.00001 0.00000 -0.00096 -0.00097 2.02401 A10 1.64526 -0.00017 0.00000 0.00314 0.00310 1.64837 A11 2.09378 0.00016 0.00000 0.00069 0.00070 2.09448 A12 2.08900 -0.00014 0.00000 -0.00328 -0.00330 2.08570 A13 1.71405 0.00000 0.00000 0.00140 0.00146 1.71551 A14 1.72048 0.00020 0.00000 -0.00014 -0.00018 1.72030 A15 2.02404 -0.00002 0.00000 0.00074 0.00074 2.02479 A16 2.07703 -0.00010 0.00000 -0.00002 -0.00007 2.07697 A17 2.08423 -0.00009 0.00000 -0.00212 -0.00210 2.08213 A18 2.09449 0.00020 0.00000 0.00306 0.00308 2.09757 A19 1.57623 -0.00006 0.00000 0.00190 0.00196 1.57819 A20 1.87507 0.00003 0.00000 -0.00422 -0.00440 1.87067 A21 1.68025 0.00017 0.00000 -0.00582 -0.00572 1.67453 A22 2.21068 -0.00001 0.00000 -0.00051 -0.00050 2.21018 A23 2.09006 0.00001 0.00000 0.00221 0.00218 2.09224 A24 1.88525 -0.00005 0.00000 0.00189 0.00188 1.88713 A25 1.87417 -0.00007 0.00000 0.00374 0.00356 1.87772 A26 1.58410 0.00007 0.00000 -0.00656 -0.00647 1.57763 A27 1.67950 0.00000 0.00000 0.01056 0.01061 1.69010 A28 2.21015 -0.00012 0.00000 -0.00105 -0.00105 2.20910 A29 1.88416 0.00019 0.00000 -0.00075 -0.00075 1.88341 A30 2.08835 -0.00007 0.00000 -0.00117 -0.00118 2.08718 A31 1.94573 -0.00001 0.00000 -0.00198 -0.00194 1.94380 A32 1.85019 0.00011 0.00000 -0.00010 -0.00007 1.85011 A33 1.96468 -0.00018 0.00000 -0.00054 -0.00066 1.96403 A34 1.85351 -0.00001 0.00000 0.00175 0.00173 1.85524 A35 1.94884 0.00009 0.00000 0.00065 0.00067 1.94951 A36 1.89387 0.00002 0.00000 0.00040 0.00045 1.89432 A37 1.96523 0.00005 0.00000 0.00072 0.00057 1.96580 A38 1.94393 0.00004 0.00000 0.00112 0.00117 1.94510 A39 1.84868 -0.00003 0.00000 0.00076 0.00081 1.84949 A40 1.95033 -0.00009 0.00000 -0.00189 -0.00186 1.94847 A41 1.89393 -0.00001 0.00000 -0.00046 -0.00041 1.89352 A42 1.85465 0.00003 0.00000 -0.00020 -0.00023 1.85442 A43 1.86214 -0.00012 0.00000 -0.00140 -0.00141 1.86073 A44 2.28788 0.00005 0.00000 0.00147 0.00147 2.28936 A45 2.13298 0.00007 0.00000 -0.00003 -0.00003 2.13295 A46 1.86184 0.00001 0.00000 0.00053 0.00052 1.86236 A47 2.28830 -0.00009 0.00000 -0.00165 -0.00165 2.28665 A48 2.13291 0.00008 0.00000 0.00111 0.00111 2.13403 A49 1.92344 -0.00003 0.00000 -0.00028 -0.00028 1.92316 D1 -1.17731 -0.00003 0.00000 -0.00128 -0.00120 -1.17850 D2 -2.95867 0.00003 0.00000 0.00608 0.00611 -2.95256 D3 0.61104 0.00007 0.00000 -0.00573 -0.00575 0.60529 D4 1.71594 -0.00002 0.00000 0.00113 0.00118 1.71712 D5 -0.06542 0.00004 0.00000 0.00849 0.00849 -0.05694 D6 -2.77890 0.00008 0.00000 -0.00332 -0.00337 -2.78227 D7 0.00559 -0.00004 0.00000 -0.00587 -0.00587 -0.00028 D8 2.89784 -0.00001 0.00000 -0.00130 -0.00133 2.89650 D9 -2.88978 0.00000 0.00000 -0.00735 -0.00733 -2.89711 D10 0.00247 0.00003 0.00000 -0.00279 -0.00280 -0.00033 D11 -1.24760 0.00011 0.00000 0.02789 0.02787 -1.21973 D12 1.00162 0.00008 0.00000 0.02701 0.02698 1.02860 D13 2.94139 0.00010 0.00000 0.02582 0.02582 2.96720 D14 0.86821 0.00003 0.00000 0.02706 0.02706 0.89527 D15 3.11743 -0.00001 0.00000 0.02618 0.02618 -3.13958 D16 -1.22599 0.00001 0.00000 0.02499 0.02501 -1.20098 D17 2.92914 0.00000 0.00000 0.02459 0.02461 2.95375 D18 -1.10482 -0.00003 0.00000 0.02372 0.02373 -1.08110 D19 0.83494 -0.00001 0.00000 0.02253 0.02256 0.85750 D20 -0.58657 -0.00007 0.00000 0.02425 0.02425 -0.56232 D21 -2.79327 -0.00002 0.00000 0.02531 0.02535 -2.76792 D22 1.48079 -0.00006 0.00000 0.02456 0.02458 1.50537 D23 1.15667 0.00007 0.00000 0.01828 0.01820 1.17487 D24 -1.05004 0.00012 0.00000 0.01934 0.01930 -1.03073 D25 -3.05916 0.00008 0.00000 0.01859 0.01853 -3.04062 D26 2.96631 0.00000 0.00000 0.01253 0.01250 2.97881 D27 0.75960 0.00004 0.00000 0.01359 0.01360 0.77321 D28 -1.24952 0.00000 0.00000 0.01284 0.01283 -1.23668 D29 1.17633 0.00004 0.00000 0.00033 0.00026 1.17659 D30 -1.71443 0.00005 0.00000 -0.00350 -0.00356 -1.71798 D31 2.95691 -0.00003 0.00000 0.00401 0.00400 2.96091 D32 0.06616 -0.00002 0.00000 0.00018 0.00018 0.06634 D33 -0.61083 -0.00006 0.00000 -0.00073 -0.00072 -0.61155 D34 2.78160 -0.00004 0.00000 -0.00456 -0.00454 2.77707 D35 -1.01768 0.00019 0.00000 0.02785 0.02790 -0.98978 D36 1.23395 0.00006 0.00000 0.02501 0.02504 1.25900 D37 -2.95577 0.00000 0.00000 0.02378 0.02379 -2.93198 D38 -3.13158 0.00006 0.00000 0.02623 0.02625 -3.10532 D39 -0.87995 -0.00006 0.00000 0.02339 0.02340 -0.85655 D40 1.21352 -0.00013 0.00000 0.02216 0.02214 1.23566 D41 1.09246 0.00004 0.00000 0.02515 0.02516 1.11762 D42 -2.93910 -0.00009 0.00000 0.02231 0.02231 -2.91679 D43 -0.84563 -0.00015 0.00000 0.02108 0.02105 -0.82459 D44 2.76849 -0.00006 0.00000 0.01780 0.01777 2.78626 D45 -1.50518 -0.00002 0.00000 0.01883 0.01882 -1.48636 D46 0.56276 -0.00003 0.00000 0.01895 0.01896 0.58172 D47 1.02422 0.00006 0.00000 0.01502 0.01506 1.03928 D48 3.03375 0.00011 0.00000 0.01605 0.01611 3.04985 D49 -1.18150 0.00010 0.00000 0.01617 0.01625 -1.16525 D50 -0.78281 -0.00004 0.00000 0.01329 0.01328 -0.76953 D51 1.22672 0.00001 0.00000 0.01431 0.01432 1.24104 D52 -2.98853 0.00000 0.00000 0.01444 0.01446 -2.97407 D53 0.00891 0.00010 0.00000 -0.02935 -0.02932 -0.02041 D54 -1.81469 0.00013 0.00000 -0.02313 -0.02307 -1.83776 D55 1.80247 0.00015 0.00000 -0.01628 -0.01625 1.78623 D56 1.82294 0.00003 0.00000 -0.03062 -0.03064 1.79230 D57 -0.00065 0.00006 0.00000 -0.02440 -0.02440 -0.02505 D58 -2.66668 0.00008 0.00000 -0.01755 -0.01757 -2.68425 D59 -1.78630 -0.00009 0.00000 -0.02184 -0.02185 -1.80815 D60 2.67329 -0.00006 0.00000 -0.01563 -0.01561 2.65768 D61 0.00726 -0.00004 0.00000 -0.00878 -0.00878 -0.00152 D62 -1.86681 -0.00003 0.00000 0.01389 0.01402 -1.85279 D63 1.25429 -0.00003 0.00000 0.01606 0.01617 1.27046 D64 2.77642 -0.00006 0.00000 0.01473 0.01475 2.79117 D65 -0.38566 -0.00005 0.00000 0.01690 0.01690 -0.36877 D66 0.06443 0.00005 0.00000 0.00753 0.00750 0.07193 D67 -3.09765 0.00006 0.00000 0.00969 0.00965 -3.08801 D68 1.85332 -0.00004 0.00000 0.01478 0.01465 1.86798 D69 -1.27013 0.00004 0.00000 0.01537 0.01526 -1.25487 D70 -0.07639 -0.00001 0.00000 0.00685 0.00687 -0.06952 D71 3.08334 0.00007 0.00000 0.00743 0.00747 3.09081 D72 -2.78146 0.00003 0.00000 0.01311 0.01310 -2.76836 D73 0.37827 0.00011 0.00000 0.01369 0.01371 0.39197 D74 0.01670 -0.00011 0.00000 -0.02957 -0.02956 -0.01286 D75 2.21997 -0.00009 0.00000 -0.02901 -0.02904 2.19093 D76 -2.02393 -0.00010 0.00000 -0.03064 -0.03064 -2.05457 D77 -2.18735 -0.00002 0.00000 -0.02700 -0.02697 -2.21432 D78 0.01591 0.00000 0.00000 -0.02644 -0.02644 -0.01053 D79 2.05520 -0.00002 0.00000 -0.02807 -0.02804 2.02716 D80 2.05883 -0.00007 0.00000 -0.02976 -0.02975 2.02908 D81 -2.02109 -0.00005 0.00000 -0.02920 -0.02922 -2.05031 D82 0.01820 -0.00007 0.00000 -0.03083 -0.03082 -0.01262 D83 -0.11506 -0.00005 0.00000 -0.00310 -0.00305 -0.11811 D84 3.04478 -0.00006 0.00000 -0.00505 -0.00498 3.03980 D85 0.11939 0.00003 0.00000 -0.00205 -0.00209 0.11730 D86 -3.03835 -0.00004 0.00000 -0.00260 -0.00266 -3.04101 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.083079 0.001800 NO RMS Displacement 0.021099 0.001200 NO Predicted change in Energy=-1.978166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806102 0.735886 -0.164450 2 6 0 -1.502537 0.479329 0.159186 3 6 0 -2.382982 3.058544 0.174077 4 6 0 -3.258957 2.057652 -0.157441 5 1 0 -3.401859 -0.024193 -0.632740 6 1 0 -4.197399 2.293736 -0.621555 7 6 0 -0.680361 1.491347 -1.697259 8 1 0 -1.065783 0.708354 -2.304399 9 6 0 -1.109240 2.794922 -1.672035 10 1 0 -1.877111 3.220940 -2.271558 11 1 0 -2.659908 4.085559 0.025809 12 1 0 -1.088254 -0.497771 -0.006231 13 6 0 -1.315901 2.801283 1.223792 14 1 0 -0.503177 3.506243 1.139389 15 1 0 -1.786765 2.992843 2.182122 16 6 0 -0.805339 1.328513 1.208066 17 1 0 0.267623 1.280443 1.105089 18 1 0 -1.039218 0.873074 2.164435 19 6 0 0.737349 1.464589 -1.271318 20 6 0 0.024371 3.639182 -1.226243 21 8 0 1.071387 2.772127 -0.913591 22 8 0 1.516151 0.565947 -1.192988 23 8 0 0.118780 4.819924 -1.104444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367422 0.000000 3 C 2.385030 2.725390 0.000000 4 C 1.397209 2.382513 1.370774 0.000000 5 H 1.073286 2.118515 3.345494 2.140189 0.000000 6 H 2.138118 3.341243 2.123692 1.073224 2.450674 7 C 2.727454 2.268600 2.976059 3.056289 3.291902 8 H 2.758415 2.512461 3.660772 3.352618 2.964510 9 C 3.064602 2.978258 2.258328 2.731089 3.779371 10 H 3.387982 3.683104 2.502681 2.780688 3.942267 11 H 3.358255 3.789748 1.073979 2.122462 4.227793 12 H 2.120837 1.074113 3.788959 3.356339 2.443268 13 C 2.900651 2.561188 1.518798 2.497250 3.972561 14 H 3.831232 3.334925 2.160077 3.372612 4.899671 15 H 3.411642 3.238951 2.095718 2.918131 4.431081 16 C 2.497611 1.518995 2.559511 2.901120 3.458366 17 H 3.369875 2.161014 3.324776 3.825547 4.264648 18 H 2.926500 2.095405 3.247076 3.423679 3.769794 19 C 3.783149 2.834461 3.790294 4.190813 4.444918 20 C 4.191433 3.773000 2.844888 3.797870 5.050902 21 O 4.443244 3.610105 3.632868 4.453552 5.282823 22 O 4.446195 3.308831 4.825469 5.108738 4.984874 23 O 5.110567 4.802728 3.316005 4.464983 6.006902 6 7 8 9 10 6 H 0.000000 7 C 3.764375 0.000000 8 H 3.892610 1.063131 0.000000 9 C 3.300215 1.372545 2.180720 0.000000 10 H 2.994320 2.180258 2.640534 1.063272 0.000000 11 H 2.448180 3.690190 4.401888 2.636852 2.576476 12 H 4.223496 2.642451 2.595539 3.690145 4.425248 13 C 3.459181 3.263799 4.109871 2.903198 3.564904 14 H 4.268298 3.483931 4.472626 2.962667 3.688313 15 H 3.763045 4.304441 5.086017 3.918257 4.460432 16 C 3.973064 2.912567 3.576288 3.246181 4.103384 17 H 4.893310 2.965857 3.705384 3.449901 4.446028 18 H 4.444561 3.927305 4.471948 4.291492 5.088475 19 C 5.045930 1.480555 2.211432 2.310898 3.304641 20 C 4.472048 2.309047 3.307659 1.482086 2.209807 21 O 5.298514 2.307196 3.280396 2.308872 3.277065 22 O 5.996369 2.436251 2.814587 3.477139 4.441456 23 O 5.024361 3.474116 4.443882 2.435329 2.811137 11 12 13 14 15 11 H 0.000000 12 H 4.845414 0.000000 13 C 2.211534 3.528248 0.000000 14 H 2.495427 4.205579 1.079173 0.000000 15 H 2.570232 4.178659 1.084806 1.731608 0.000000 16 C 3.526820 2.211306 1.558836 2.199665 2.163787 17 H 4.195707 2.497094 2.198771 2.355736 2.883196 18 H 4.185739 2.567764 2.163180 2.876045 2.247789 19 C 4.482563 2.963803 3.496878 3.393931 4.542351 20 C 2.995369 4.454295 2.915660 2.427385 3.913428 21 O 4.065727 4.022386 3.204435 2.689407 4.219145 22 O 5.595766 3.053329 4.342588 4.261809 5.309467 23 O 3.088344 5.562453 3.399103 2.673457 4.215547 16 17 18 19 20 16 C 0.000000 17 H 1.078963 0.000000 18 H 1.084789 1.730895 0.000000 19 C 2.923311 2.429375 3.912861 0.000000 20 C 3.457379 3.325347 4.503251 2.288935 0.000000 21 O 3.179237 2.635570 4.187518 1.396139 1.394912 22 O 3.425768 2.711178 4.230429 1.191732 3.416327 23 O 4.288548 4.175178 5.253965 3.415955 1.190756 21 22 23 21 O 0.000000 22 O 2.267842 0.000000 23 O 2.266574 4.478483 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 -2.287598 -0.735589 -0.641664 2 6 0 -1.356795 -1.370394 0.133237 3 6 0 -1.392884 1.354233 0.079790 4 6 0 -2.307282 0.661188 -0.670266 5 1 0 -2.834500 -1.286924 -1.382522 6 1 0 -2.869779 1.162950 -1.434230 7 6 0 0.393680 -0.689991 -1.139332 8 1 0 0.079062 -1.329607 -1.928100 9 6 0 0.382341 0.682500 -1.143890 10 1 0 0.076879 1.310869 -1.945383 11 1 0 -1.281172 2.413967 -0.054060 12 1 0 -1.208639 -2.430018 0.038558 13 6 0 -0.959960 0.803790 1.427505 14 1 0 -0.017799 1.226664 1.740753 15 1 0 -1.700278 1.146740 2.142432 16 6 0 -0.929649 -0.754518 1.454445 17 1 0 0.031537 -1.128355 1.771509 18 1 0 -1.647600 -1.099915 2.190662 19 6 0 1.448223 -1.138762 -0.202004 20 6 0 1.430252 1.150099 -0.205906 21 8 0 1.968081 0.011589 0.394356 22 8 0 1.837902 -2.230060 0.076287 23 8 0 1.800308 2.248257 0.067969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023070 0.8996700 0.6858874 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 824.1003779943 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.008971 0.000680 -0.010047 Ang= 1.55 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) = -605.603568751 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.001286812 -0.000646160 -0.000232130 2 6 0.002009120 -0.000500340 0.000581089 3 6 -0.001150659 -0.000609509 0.000237099 4 6 0.000060422 0.001390187 0.000186166 5 1 -0.000142219 0.000301266 -0.000143732 6 1 0.000165524 0.000243584 -0.000068214 7 6 -0.000221189 -0.000025748 0.000175867 8 1 0.000214876 0.000005276 -0.000157333 9 6 0.000457089 -0.000217869 -0.000855349 10 1 -0.000368911 -0.000069696 0.000208873 11 1 0.000068396 0.000012736 -0.000053656 12 1 -0.000098490 0.000036092 0.000140780 13 6 0.000105514 -0.000043610 -0.000239223 14 1 -0.000083037 -0.000045546 0.000062836 15 1 0.000033655 0.000015744 -0.000040362 16 6 0.000142587 -0.000053003 -0.000037156 17 1 0.000000041 0.000031654 -0.000034838 18 1 0.000032554 -0.000051773 -0.000026422 19 6 0.000818841 -0.000538290 0.000086715 20 6 -0.000311790 -0.000554738 -0.000042566 21 8 0.000195388 -0.000255992 0.000055647 22 8 -0.000822998 0.000840941 0.000024453 23 8 0.000182099 0.000734794 0.000171453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009120 RMS 0.000476193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748121 RMS 0.000232581 Search for a saddle point. Step number 46 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 20 31 32 33 34 35 36 37 42 43 44 45 46 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 0 0 Eigenvalues --- -0.07951 0.00031 0.00365 0.00829 0.00983 Eigenvalues --- 0.01455 0.01699 0.01841 0.02305 0.02338 Eigenvalues --- 0.02733 0.02978 0.03061 0.03333 0.03638 Eigenvalues --- 0.03791 0.04432 0.04600 0.04700 0.04872 Eigenvalues --- 0.05135 0.05347 0.05533 0.06051 0.06915 Eigenvalues --- 0.08159 0.09071 0.09393 0.09820 0.10379 Eigenvalues --- 0.10648 0.11567 0.11825 0.13146 0.14477 Eigenvalues --- 0.15458 0.17388 0.19852 0.21055 0.24063 Eigenvalues --- 0.26481 0.27656 0.29026 0.29394 0.29672 Eigenvalues --- 0.29888 0.29975 0.29989 0.30132 0.30271 Eigenvalues --- 0.30347 0.30820 0.31440 0.31707 0.32874 Eigenvalues --- 0.35502 0.36261 0.37018 0.39334 0.44086 Eigenvalues --- 0.65669 0.72701 0.95761 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D65 R1 1 -0.58570 -0.56520 -0.18024 -0.12187 0.12115 D3 R23 D60 R7 D33 1 0.11863 0.11798 -0.11498 0.11422 -0.11361 RFO step: Lambda0=4.599004787D-06 Lambda=-4.87835768D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01606473 RMS(Int)= 0.00009021 Iteration 2 RMS(Cart)= 0.00012095 RMS(Int)= 0.00003045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58405 0.00175 0.00000 0.00393 0.00395 2.58801 R2 2.64034 0.00078 0.00000 0.00077 0.00080 2.64114 R3 2.02822 -0.00007 0.00000 -0.00022 -0.00022 2.02800 R4 4.28703 0.00010 0.00000 -0.01410 -0.01411 4.27292 R5 2.02978 -0.00009 0.00000 -0.00021 -0.00021 2.02957 R6 2.87049 -0.00015 0.00000 -0.00044 -0.00045 2.87004 R7 2.59039 -0.00097 0.00000 -0.00098 -0.00097 2.58942 R8 4.26762 0.00032 0.00000 0.00488 0.00488 4.27250 R9 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87011 0.00016 0.00000 0.00016 0.00016 2.87027 R11 2.02810 -0.00006 0.00000 -0.00016 -0.00016 2.02794 R12 2.00903 0.00001 0.00000 0.00036 0.00036 2.00939 R13 2.59373 0.00002 0.00000 0.00110 0.00110 2.59483 R14 2.79784 0.00003 0.00000 0.00177 0.00178 2.79962 R15 2.00929 0.00012 0.00000 0.00003 0.00003 2.00932 R16 2.80074 0.00019 0.00000 -0.00118 -0.00117 2.79956 R17 2.03934 -0.00010 0.00000 -0.00036 -0.00036 2.03898 R18 2.04999 -0.00005 0.00000 -0.00008 -0.00008 2.04991 R19 2.94577 0.00017 0.00000 0.00002 0.00001 2.94578 R20 2.03895 0.00000 0.00000 0.00008 0.00008 2.03902 R21 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04994 R22 2.63832 -0.00021 0.00000 -0.00073 -0.00074 2.63758 R23 2.25205 -0.00117 0.00000 -0.00106 -0.00106 2.25099 R24 2.63600 0.00018 0.00000 0.00106 0.00105 2.63705 R25 2.25020 0.00076 0.00000 0.00077 0.00077 2.25097 A1 2.07748 -0.00032 0.00000 -0.00058 -0.00060 2.07689 A2 2.09388 0.00045 0.00000 0.00134 0.00135 2.09523 A3 2.08544 -0.00015 0.00000 -0.00119 -0.00119 2.08425 A4 1.63897 -0.00010 0.00000 0.00573 0.00570 1.64466 A5 2.09661 0.00013 0.00000 -0.00121 -0.00122 2.09539 A6 2.08989 -0.00013 0.00000 -0.00257 -0.00258 2.08731 A7 1.71126 0.00007 0.00000 0.00232 0.00237 1.71363 A8 1.72068 -0.00003 0.00000 0.00007 0.00005 1.72073 A9 2.02401 0.00002 0.00000 0.00044 0.00043 2.02444 A10 1.64837 0.00016 0.00000 -0.00486 -0.00490 1.64347 A11 2.09448 -0.00019 0.00000 0.00110 0.00110 2.09558 A12 2.08570 0.00020 0.00000 0.00190 0.00190 2.08760 A13 1.71551 0.00005 0.00000 -0.00225 -0.00220 1.71330 A14 1.72030 -0.00030 0.00000 0.00101 0.00099 1.72130 A15 2.02479 0.00003 0.00000 -0.00040 -0.00041 2.02437 A16 2.07697 0.00011 0.00000 -0.00019 -0.00021 2.07675 A17 2.08213 0.00020 0.00000 0.00066 0.00067 2.08280 A18 2.09757 -0.00031 0.00000 -0.00096 -0.00095 2.09662 A19 1.57819 0.00012 0.00000 -0.00095 -0.00090 1.57729 A20 1.87067 0.00006 0.00000 0.00454 0.00441 1.87508 A21 1.67453 -0.00020 0.00000 0.00867 0.00874 1.68327 A22 2.21018 -0.00002 0.00000 -0.00045 -0.00047 2.20971 A23 2.09224 -0.00002 0.00000 -0.00272 -0.00276 2.08948 A24 1.88713 0.00003 0.00000 -0.00215 -0.00216 1.88497 A25 1.87772 0.00007 0.00000 -0.00362 -0.00375 1.87398 A26 1.57763 -0.00015 0.00000 0.00215 0.00222 1.57985 A27 1.69010 -0.00007 0.00000 -0.00950 -0.00946 1.68065 A28 2.20910 0.00010 0.00000 0.00044 0.00042 2.20952 A29 1.88341 -0.00010 0.00000 0.00187 0.00187 1.88528 A30 2.08718 0.00008 0.00000 0.00255 0.00252 2.08970 A31 1.94380 -0.00003 0.00000 0.00077 0.00078 1.94458 A32 1.85011 -0.00014 0.00000 -0.00025 -0.00024 1.84987 A33 1.96403 0.00029 0.00000 0.00106 0.00103 1.96505 A34 1.85524 0.00002 0.00000 -0.00060 -0.00060 1.85464 A35 1.94951 -0.00015 0.00000 -0.00062 -0.00063 1.94888 A36 1.89432 -0.00001 0.00000 -0.00048 -0.00046 1.89387 A37 1.96580 -0.00009 0.00000 -0.00075 -0.00079 1.96501 A38 1.94510 -0.00002 0.00000 -0.00090 -0.00088 1.94422 A39 1.84949 0.00005 0.00000 0.00037 0.00038 1.84987 A40 1.94847 0.00006 0.00000 0.00071 0.00071 1.94918 A41 1.89352 0.00002 0.00000 0.00042 0.00045 1.89397 A42 1.85442 -0.00001 0.00000 0.00023 0.00022 1.85464 A43 1.86073 0.00011 0.00000 0.00107 0.00107 1.86181 A44 2.28936 -0.00009 0.00000 -0.00119 -0.00119 2.28817 A45 2.13295 -0.00002 0.00000 0.00009 0.00008 2.13304 A46 1.86236 0.00002 0.00000 -0.00063 -0.00064 1.86172 A47 2.28665 0.00016 0.00000 0.00113 0.00113 2.28778 A48 2.13403 -0.00017 0.00000 -0.00051 -0.00052 2.13351 A49 1.92316 -0.00005 0.00000 0.00017 0.00017 1.92334 D1 -1.17850 0.00005 0.00000 0.00142 0.00148 -1.17702 D2 -2.95256 0.00001 0.00000 -0.00455 -0.00452 -2.95708 D3 0.60529 -0.00006 0.00000 0.00444 0.00444 0.60973 D4 1.71712 -0.00007 0.00000 -0.00070 -0.00067 1.71645 D5 -0.05694 -0.00011 0.00000 -0.00667 -0.00667 -0.06360 D6 -2.78227 -0.00018 0.00000 0.00231 0.00229 -2.77998 D7 -0.00028 -0.00003 0.00000 0.00144 0.00144 0.00116 D8 2.89650 -0.00010 0.00000 -0.00093 -0.00095 2.89555 D9 -2.89711 0.00000 0.00000 0.00319 0.00321 -2.89390 D10 -0.00033 -0.00007 0.00000 0.00082 0.00082 0.00050 D11 -1.21973 -0.00017 0.00000 -0.02342 -0.02343 -1.24316 D12 1.02860 -0.00012 0.00000 -0.02311 -0.02315 1.00545 D13 2.96720 -0.00015 0.00000 -0.02115 -0.02115 2.94605 D14 0.89527 -0.00005 0.00000 -0.02308 -0.02308 0.87219 D15 -3.13958 0.00000 0.00000 -0.02278 -0.02281 3.12080 D16 -1.20098 -0.00003 0.00000 -0.02082 -0.02080 -1.22178 D17 2.95375 -0.00001 0.00000 -0.02204 -0.02204 2.93172 D18 -1.08110 0.00003 0.00000 -0.02174 -0.02176 -1.10286 D19 0.85750 0.00000 0.00000 -0.01978 -0.01976 0.83774 D20 -0.56232 0.00013 0.00000 -0.01365 -0.01365 -0.57597 D21 -2.76792 0.00014 0.00000 -0.01329 -0.01327 -2.78119 D22 1.50537 0.00014 0.00000 -0.01332 -0.01330 1.49207 D23 1.17487 -0.00003 0.00000 -0.00750 -0.00756 1.16731 D24 -1.03073 -0.00002 0.00000 -0.00714 -0.00717 -1.03791 D25 -3.04062 -0.00003 0.00000 -0.00717 -0.00721 -3.04783 D26 2.97881 0.00004 0.00000 -0.00468 -0.00470 2.97411 D27 0.77321 0.00005 0.00000 -0.00432 -0.00432 0.76889 D28 -1.23668 0.00004 0.00000 -0.00435 -0.00435 -1.24104 D29 1.17659 -0.00008 0.00000 0.00080 0.00074 1.17733 D30 -1.71798 -0.00008 0.00000 0.00295 0.00292 -1.71506 D31 2.96091 0.00003 0.00000 -0.00457 -0.00460 2.95631 D32 0.06634 0.00003 0.00000 -0.00242 -0.00242 0.06392 D33 -0.61155 0.00013 0.00000 0.00213 0.00213 -0.60942 D34 2.77707 0.00013 0.00000 0.00429 0.00430 2.78137 D35 -0.98978 -0.00028 0.00000 -0.02372 -0.02367 -1.01345 D36 1.25900 -0.00021 0.00000 -0.02331 -0.02329 1.23571 D37 -2.93198 -0.00016 0.00000 -0.02115 -0.02115 -2.95313 D38 -3.10532 -0.00012 0.00000 -0.02339 -0.02336 -3.12869 D39 -0.85655 -0.00006 0.00000 -0.02298 -0.02298 -0.87953 D40 1.23566 -0.00001 0.00000 -0.02082 -0.02084 1.21481 D41 1.11762 -0.00009 0.00000 -0.02266 -0.02263 1.09499 D42 -2.91679 -0.00002 0.00000 -0.02225 -0.02225 -2.93904 D43 -0.82459 0.00003 0.00000 -0.02010 -0.02011 -0.84469 D44 2.78626 0.00008 0.00000 -0.01054 -0.01056 2.77570 D45 -1.48636 0.00001 0.00000 -0.01101 -0.01102 -1.49738 D46 0.58172 0.00008 0.00000 -0.01117 -0.01116 0.57056 D47 1.03928 0.00002 0.00000 -0.00591 -0.00587 1.03341 D48 3.04985 -0.00005 0.00000 -0.00638 -0.00633 3.04352 D49 -1.16525 0.00002 0.00000 -0.00653 -0.00647 -1.17173 D50 -0.76953 0.00012 0.00000 -0.00377 -0.00377 -0.77330 D51 1.24104 0.00005 0.00000 -0.00423 -0.00423 1.23681 D52 -2.97407 0.00012 0.00000 -0.00439 -0.00437 -2.97843 D53 -0.02041 -0.00014 0.00000 0.02506 0.02508 0.00467 D54 -1.83776 -0.00005 0.00000 0.02499 0.02503 -1.81273 D55 1.78623 -0.00022 0.00000 0.01364 0.01366 1.79989 D56 1.79230 0.00007 0.00000 0.02737 0.02735 1.81965 D57 -0.02505 0.00015 0.00000 0.02730 0.02730 0.00225 D58 -2.68425 -0.00002 0.00000 0.01595 0.01594 -2.66831 D59 -1.80815 0.00005 0.00000 0.01434 0.01433 -1.79382 D60 2.65768 0.00014 0.00000 0.01427 0.01428 2.67196 D61 -0.00152 -0.00003 0.00000 0.00292 0.00292 0.00140 D62 -1.85279 0.00004 0.00000 -0.01154 -0.01145 -1.86424 D63 1.27046 -0.00004 0.00000 -0.01343 -0.01336 1.25711 D64 2.79117 0.00002 0.00000 -0.01510 -0.01508 2.77609 D65 -0.36877 -0.00006 0.00000 -0.01699 -0.01699 -0.38576 D66 0.07193 0.00003 0.00000 -0.00379 -0.00381 0.06812 D67 -3.08801 -0.00005 0.00000 -0.00568 -0.00572 -3.09373 D68 1.86798 0.00006 0.00000 -0.00810 -0.00820 1.85978 D69 -1.25487 0.00009 0.00000 -0.00670 -0.00678 -1.26165 D70 -0.06952 0.00003 0.00000 -0.00093 -0.00092 -0.07044 D71 3.09081 0.00006 0.00000 0.00047 0.00050 3.09131 D72 -2.76836 -0.00014 0.00000 -0.01068 -0.01070 -2.77906 D73 0.39197 -0.00010 0.00000 -0.00928 -0.00928 0.38269 D74 -0.01286 0.00008 0.00000 0.01639 0.01639 0.00353 D75 2.19093 0.00003 0.00000 0.01516 0.01515 2.20608 D76 -2.05457 0.00006 0.00000 0.01610 0.01610 -2.03847 D77 -2.21432 0.00002 0.00000 0.01501 0.01503 -2.19929 D78 -0.01053 -0.00003 0.00000 0.01378 0.01378 0.00325 D79 2.02716 0.00000 0.00000 0.01473 0.01474 2.04189 D80 2.02908 0.00008 0.00000 0.01640 0.01641 2.04549 D81 -2.05031 0.00003 0.00000 0.01517 0.01516 -2.03515 D82 -0.01262 0.00006 0.00000 0.01611 0.01612 0.00349 D83 -0.11811 -0.00001 0.00000 0.00318 0.00321 -0.11490 D84 3.03980 0.00006 0.00000 0.00488 0.00493 3.04473 D85 0.11730 -0.00001 0.00000 -0.00155 -0.00158 0.11573 D86 -3.04101 -0.00004 0.00000 -0.00277 -0.00282 -3.04383 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.063212 0.001800 NO RMS Displacement 0.016065 0.001200 NO Predicted change in Energy=-2.252935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812541 0.741007 -0.167783 2 6 0 -1.507843 0.475454 0.152864 3 6 0 -2.374491 3.059477 0.178765 4 6 0 -3.257467 2.065853 -0.153922 5 1 0 -3.413791 -0.012057 -0.640101 6 1 0 -4.194723 2.310563 -0.615766 7 6 0 -0.673966 1.487730 -1.689057 8 1 0 -1.042595 0.698112 -2.298380 9 6 0 -1.114571 2.788206 -1.678848 10 1 0 -1.891413 3.199017 -2.277452 11 1 0 -2.642750 4.089021 0.032118 12 1 0 -1.101625 -0.504627 -0.014186 13 6 0 -1.302886 2.792972 1.221665 14 1 0 -0.482381 3.487628 1.129879 15 1 0 -1.764628 2.993477 2.182553 16 6 0 -0.809264 1.314408 1.208692 17 1 0 0.263792 1.253234 1.113532 18 1 0 -1.056030 0.860450 2.162513 19 6 0 0.742679 1.480892 -1.255585 20 6 0 0.008540 3.649139 -1.240495 21 8 0 1.063502 2.795785 -0.914644 22 8 0 1.527923 0.590356 -1.159538 23 8 0 0.091298 4.832377 -1.131114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369514 0.000000 3 C 2.384803 2.725606 0.000000 4 C 1.397630 2.384255 1.370261 0.000000 5 H 1.073169 2.121107 3.344400 2.139748 0.000000 6 H 2.138837 3.343313 2.122592 1.073141 2.450513 7 C 2.728621 2.261134 2.975051 3.060285 3.294891 8 H 2.770197 2.504922 3.672361 3.372696 2.979396 9 C 3.058993 2.976349 2.260909 2.727489 3.769201 10 H 3.367639 3.670336 2.507157 2.767588 3.912742 11 H 3.358271 3.789520 1.073978 2.122663 4.226728 12 H 2.121893 1.074001 3.789493 3.357760 2.445507 13 C 2.901754 2.560319 1.518882 2.498264 3.973698 14 H 3.828511 3.328562 2.160558 3.372045 4.896303 15 H 3.419915 3.244383 2.095580 2.923725 4.440760 16 C 2.497316 1.518759 2.560460 2.900876 3.458483 17 H 3.371641 2.160212 3.331192 3.829628 4.266240 18 H 2.920595 2.095483 3.241808 3.415435 3.764964 19 C 3.790822 2.838924 3.777041 4.190109 4.459144 20 C 4.191234 3.783272 2.835637 3.788699 5.047493 21 O 4.450126 3.624270 3.617302 4.447727 5.292023 22 O 4.454874 3.309302 4.807957 5.107672 5.005323 23 O 5.108776 4.815458 3.307426 4.452279 5.999607 6 7 8 9 10 6 H 0.000000 7 C 3.771570 0.000000 8 H 3.920089 1.063324 0.000000 9 C 3.293269 1.373126 2.181167 0.000000 10 H 2.975867 2.181030 2.641109 1.063286 0.000000 11 H 2.447711 3.688532 4.414746 2.637206 2.586644 12 H 4.225453 2.637721 2.582172 3.689718 4.411703 13 C 3.459999 3.251384 4.104498 2.906624 3.571422 14 H 4.267815 3.461603 4.455131 2.962736 3.698456 15 H 3.768597 4.294902 5.086138 3.921113 4.466539 16 C 3.972695 2.906079 3.568448 3.256253 4.108041 17 H 4.897629 2.964605 3.695396 3.471802 4.464275 18 H 4.435432 3.920975 4.463867 4.298340 5.087244 19 C 5.047342 1.481495 2.210740 2.310324 3.306752 20 C 4.455277 2.310565 3.306442 1.481465 2.210817 21 O 5.289017 2.308575 3.278811 2.308261 3.278927 22 O 6.000290 2.435977 2.813563 3.476061 4.443727 23 O 4.999510 3.476146 4.443013 2.435727 2.813023 11 12 13 14 15 11 H 0.000000 12 H 4.845494 0.000000 13 C 2.211334 3.527321 0.000000 14 H 2.496787 4.198862 1.078981 0.000000 15 H 2.568206 4.183536 1.084765 1.731031 0.000000 16 C 3.527673 2.211288 1.558840 2.199079 2.163423 17 H 4.202277 2.495233 2.199311 2.355749 2.878497 18 H 4.180901 2.569734 2.163510 2.880533 2.247736 19 C 4.463367 2.980741 3.470254 3.349358 4.516116 20 C 2.973614 4.471026 2.918064 2.426059 3.910407 21 O 4.037960 4.048620 3.188043 2.654896 4.198814 22 O 5.572720 3.070073 4.305244 4.204394 5.271191 23 O 3.062793 5.581595 3.411523 2.692498 4.219764 16 17 18 19 20 16 C 0.000000 17 H 1.079003 0.000000 18 H 1.084779 1.731061 0.000000 19 C 2.917004 2.427731 3.911995 0.000000 20 C 3.481134 3.368524 4.526650 2.289209 0.000000 21 O 3.195355 2.670674 4.207950 1.395748 1.395469 22 O 3.405174 2.684079 4.217320 1.191171 3.416318 23 O 4.319932 4.228292 5.285882 3.416466 1.191161 21 22 23 21 O 0.000000 22 O 2.267063 0.000000 23 O 2.267100 4.478776 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 -2.301022 -0.687661 -0.658218 2 6 0 -1.379864 -1.359282 0.100703 3 6 0 -1.366343 1.366262 0.113186 4 6 0 -2.294835 0.709939 -0.651510 5 1 0 -2.857561 -1.208711 -1.413508 6 1 0 -2.847525 1.241755 -1.402069 7 6 0 0.384210 -0.685275 -1.142875 8 1 0 0.073050 -1.317277 -1.939373 9 6 0 0.388303 0.687844 -1.140877 10 1 0 0.079099 1.323821 -1.934918 11 1 0 -1.231295 2.426085 0.003796 12 1 0 -1.254814 -2.419301 -0.018454 13 6 0 -0.937020 0.774537 1.444556 14 1 0 0.018141 1.165172 1.759630 15 1 0 -1.662172 1.120843 2.173214 16 6 0 -0.947462 -0.784256 1.438239 17 1 0 0.001242 -1.190508 1.753149 18 1 0 -1.679748 -1.126794 2.161544 19 6 0 1.434508 -1.147594 -0.205877 20 6 0 1.442513 1.141601 -0.204135 21 8 0 1.969323 -0.005137 0.391514 22 8 0 1.808911 -2.243792 0.071720 23 8 0 1.824723 2.234956 0.073994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022526 0.9005299 0.6863048 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 824.2113922754 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006772 -0.000324 0.006008 Ang= -1.04 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) = -605.603589947 A.U. after 12 cycles NFock= 12 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 -0.000269851 -0.000040899 -0.000025098 2 6 0.000442512 -0.000113851 0.000173461 3 6 -0.000200593 -0.000179631 -0.000093096 4 6 0.000075320 0.000097368 0.000056317 5 1 -0.000070691 0.000103890 -0.000050518 6 1 0.000035382 0.000126117 -0.000011873 7 6 -0.000001731 0.000068058 -0.000122795 8 1 -0.000014171 0.000020429 0.000006840 9 6 0.000038381 -0.000150841 0.000010173 10 1 0.000002589 0.000012989 -0.000013737 11 1 -0.000022937 -0.000004464 0.000027316 12 1 0.000004589 0.000013888 0.000034328 13 6 0.000000256 0.000004543 -0.000034351 14 1 -0.000011317 -0.000000388 0.000009581 15 1 0.000003207 0.000026200 -0.000009151 16 6 0.000032437 0.000022394 -0.000020340 17 1 0.000011752 -0.000003043 -0.000009665 18 1 0.000011118 -0.000016152 -0.000007484 19 6 -0.000000307 0.000110365 0.000037949 20 6 -0.000059675 -0.000052293 -0.000009552 21 8 -0.000063261 -0.000084180 0.000068667 22 8 -0.000006838 0.000042956 -0.000024155 23 8 0.000063830 -0.000003455 0.000007184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442512 RMS 0.000088805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404758 RMS 0.000051995 Search for a saddle point. Step number 47 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 20 21 31 32 33 34 35 36 37 41 42 43 44 45 46 47 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 0 0 0 Eigenvalues --- -0.07893 0.00057 0.00335 0.00860 0.00944 Eigenvalues --- 0.01505 0.01728 0.01893 0.02219 0.02327 Eigenvalues --- 0.02751 0.02971 0.03089 0.03343 0.03640 Eigenvalues --- 0.03799 0.04429 0.04602 0.04699 0.04839 Eigenvalues --- 0.05121 0.05349 0.05535 0.06046 0.06914 Eigenvalues --- 0.08187 0.09155 0.09423 0.09824 0.10384 Eigenvalues --- 0.10660 0.11573 0.11848 0.13138 0.14496 Eigenvalues --- 0.15460 0.17395 0.19845 0.21054 0.24058 Eigenvalues --- 0.26533 0.27652 0.29028 0.29391 0.29671 Eigenvalues --- 0.29884 0.29975 0.30000 0.30132 0.30283 Eigenvalues --- 0.30359 0.30853 0.31424 0.31721 0.32907 Eigenvalues --- 0.35498 0.36402 0.37168 0.39487 0.44084 Eigenvalues --- 0.65864 0.72624 0.95801 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D3 1 -0.57949 -0.56882 -0.17861 0.12692 0.11865 D65 R23 D33 D60 R7 1 -0.11820 0.11726 -0.11581 -0.11371 0.11131 RFO step: Lambda0=1.339319260D-08 Lambda=-5.19978150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794446 RMS(Int)= 0.00002447 Iteration 2 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58801 0.00040 0.00000 0.00255 0.00256 2.59056 R2 2.64114 0.00005 0.00000 0.00023 0.00024 2.64138 R3 2.02800 -0.00001 0.00000 -0.00015 -0.00015 2.02785 R4 4.27292 0.00002 0.00000 0.00084 0.00084 4.27376 R5 2.02957 -0.00002 0.00000 -0.00014 -0.00014 2.02942 R6 2.87004 -0.00003 0.00000 0.00017 0.00017 2.87020 R7 2.58942 -0.00025 0.00000 -0.00103 -0.00103 2.58839 R8 4.27250 0.00000 0.00000 -0.00076 -0.00076 4.27174 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87027 0.00002 0.00000 -0.00022 -0.00022 2.87005 R11 2.02794 0.00000 0.00000 0.00000 0.00000 2.02794 R12 2.00939 -0.00001 0.00000 -0.00013 -0.00013 2.00926 R13 2.59483 -0.00011 0.00000 -0.00013 -0.00013 2.59470 R14 2.79962 -0.00002 0.00000 -0.00018 -0.00018 2.79944 R15 2.00932 0.00001 0.00000 0.00010 0.00010 2.00942 R16 2.79956 -0.00001 0.00000 0.00011 0.00011 2.79967 R17 2.03898 -0.00001 0.00000 -0.00001 -0.00001 2.03897 R18 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R19 2.94578 0.00003 0.00000 0.00007 0.00007 2.94585 R20 2.03902 0.00001 0.00000 -0.00022 -0.00022 2.03880 R21 2.04994 0.00000 0.00000 -0.00003 -0.00003 2.04991 R22 2.63758 -0.00013 0.00000 -0.00042 -0.00042 2.63716 R23 2.25099 -0.00004 0.00000 0.00012 0.00012 2.25110 R24 2.63705 -0.00005 0.00000 0.00045 0.00045 2.63751 R25 2.25097 0.00000 0.00000 0.00004 0.00004 2.25101 A1 2.07689 -0.00007 0.00000 -0.00009 -0.00010 2.07679 A2 2.09523 0.00015 0.00000 0.00144 0.00144 2.09667 A3 2.08425 -0.00009 0.00000 -0.00174 -0.00174 2.08251 A4 1.64466 -0.00003 0.00000 -0.00168 -0.00169 1.64298 A5 2.09539 0.00004 0.00000 -0.00001 -0.00001 2.09538 A6 2.08731 -0.00003 0.00000 0.00063 0.00063 2.08794 A7 1.71363 0.00002 0.00000 0.00059 0.00060 1.71423 A8 1.72073 -0.00001 0.00000 0.00012 0.00011 1.72084 A9 2.02444 0.00000 0.00000 -0.00020 -0.00020 2.02424 A10 1.64347 0.00004 0.00000 0.00120 0.00119 1.64466 A11 2.09558 -0.00004 0.00000 0.00005 0.00005 2.09563 A12 2.08760 0.00006 0.00000 -0.00090 -0.00091 2.08669 A13 1.71330 0.00003 0.00000 0.00037 0.00037 1.71368 A14 1.72130 -0.00007 0.00000 0.00073 0.00072 1.72201 A15 2.02437 -0.00002 0.00000 -0.00009 -0.00009 2.02428 A16 2.07675 0.00004 0.00000 -0.00010 -0.00010 2.07665 A17 2.08280 0.00010 0.00000 0.00160 0.00160 2.08440 A18 2.09662 -0.00015 0.00000 -0.00141 -0.00141 2.09522 A19 1.57729 0.00005 0.00000 0.00414 0.00415 1.58144 A20 1.87508 0.00000 0.00000 -0.00171 -0.00174 1.87334 A21 1.68327 -0.00007 0.00000 -0.00384 -0.00383 1.67944 A22 2.20971 -0.00002 0.00000 -0.00012 -0.00012 2.20959 A23 2.08948 0.00002 0.00000 0.00027 0.00027 2.08975 A24 1.88497 0.00001 0.00000 0.00021 0.00020 1.88517 A25 1.87398 0.00004 0.00000 0.00191 0.00189 1.87586 A26 1.57985 -0.00001 0.00000 -0.00278 -0.00276 1.57709 A27 1.68065 -0.00004 0.00000 0.00173 0.00174 1.68239 A28 2.20952 0.00001 0.00000 0.00012 0.00012 2.20964 A29 1.88528 -0.00002 0.00000 -0.00025 -0.00025 1.88504 A30 2.08970 0.00002 0.00000 -0.00010 -0.00010 2.08960 A31 1.94458 -0.00001 0.00000 -0.00026 -0.00025 1.94433 A32 1.84987 -0.00003 0.00000 -0.00058 -0.00058 1.84930 A33 1.96505 0.00005 0.00000 0.00018 0.00016 1.96521 A34 1.85464 0.00000 0.00000 0.00021 0.00020 1.85484 A35 1.94888 -0.00002 0.00000 0.00036 0.00037 1.94925 A36 1.89387 0.00001 0.00000 0.00005 0.00006 1.89392 A37 1.96501 -0.00004 0.00000 0.00003 0.00001 1.96501 A38 1.94422 0.00000 0.00000 0.00039 0.00040 1.94462 A39 1.84987 0.00001 0.00000 0.00025 0.00026 1.85013 A40 1.94918 0.00002 0.00000 -0.00038 -0.00038 1.94881 A41 1.89397 0.00001 0.00000 0.00002 0.00003 1.89400 A42 1.85464 -0.00001 0.00000 -0.00030 -0.00030 1.85434 A43 1.86181 0.00002 0.00000 -0.00001 -0.00002 1.86179 A44 2.28817 0.00001 0.00000 -0.00013 -0.00013 2.28804 A45 2.13304 -0.00002 0.00000 0.00015 0.00015 2.13319 A46 1.86172 0.00000 0.00000 0.00004 0.00004 1.86176 A47 2.28778 0.00007 0.00000 0.00075 0.00076 2.28853 A48 2.13351 -0.00007 0.00000 -0.00081 -0.00081 2.13270 A49 1.92334 -0.00001 0.00000 -0.00020 -0.00020 1.92314 D1 -1.17702 0.00002 0.00000 0.00018 0.00019 -1.17683 D2 -2.95708 0.00001 0.00000 0.00051 0.00051 -2.95657 D3 0.60973 -0.00002 0.00000 -0.00056 -0.00057 0.60917 D4 1.71645 -0.00002 0.00000 -0.00184 -0.00184 1.71461 D5 -0.06360 -0.00003 0.00000 -0.00152 -0.00152 -0.06512 D6 -2.77998 -0.00006 0.00000 -0.00259 -0.00259 -2.78257 D7 0.00116 0.00000 0.00000 -0.00343 -0.00343 -0.00228 D8 2.89555 -0.00003 0.00000 -0.00321 -0.00321 2.89234 D9 -2.89390 0.00000 0.00000 -0.00188 -0.00188 -2.89578 D10 0.00050 -0.00003 0.00000 -0.00166 -0.00166 -0.00116 D11 -1.24316 -0.00003 0.00000 0.00834 0.00834 -1.23482 D12 1.00545 -0.00003 0.00000 0.00945 0.00944 1.01489 D13 2.94605 -0.00005 0.00000 0.00780 0.00780 2.95385 D14 0.87219 0.00001 0.00000 0.00808 0.00807 0.88027 D15 3.12080 0.00001 0.00000 0.00919 0.00918 3.12998 D16 -1.22178 -0.00001 0.00000 0.00753 0.00754 -1.21425 D17 2.93172 0.00001 0.00000 0.00804 0.00804 2.93976 D18 -1.10286 0.00001 0.00000 0.00915 0.00915 -1.09371 D19 0.83774 -0.00001 0.00000 0.00750 0.00750 0.84525 D20 -0.57597 0.00004 0.00000 0.00901 0.00900 -0.56697 D21 -2.78119 0.00004 0.00000 0.00918 0.00919 -2.77200 D22 1.49207 0.00004 0.00000 0.00920 0.00920 1.50127 D23 1.16731 -0.00001 0.00000 0.00726 0.00724 1.17456 D24 -1.03791 -0.00001 0.00000 0.00743 0.00743 -1.03048 D25 -3.04783 -0.00001 0.00000 0.00745 0.00744 -3.04039 D26 2.97411 0.00000 0.00000 0.00794 0.00794 2.98205 D27 0.76889 0.00000 0.00000 0.00812 0.00812 0.77701 D28 -1.24104 0.00000 0.00000 0.00814 0.00813 -1.23290 D29 1.17733 -0.00002 0.00000 0.00037 0.00037 1.17770 D30 -1.71506 -0.00003 0.00000 -0.00029 -0.00029 -1.71536 D31 2.95631 0.00002 0.00000 0.00154 0.00154 2.95785 D32 0.06392 0.00002 0.00000 0.00088 0.00088 0.06480 D33 -0.60942 0.00002 0.00000 -0.00101 -0.00100 -0.61043 D34 2.78137 0.00001 0.00000 -0.00167 -0.00166 2.77970 D35 -1.01345 -0.00004 0.00000 0.00907 0.00908 -1.00437 D36 1.23571 -0.00003 0.00000 0.00857 0.00857 1.24428 D37 -2.95313 -0.00002 0.00000 0.00823 0.00823 -2.94490 D38 -3.12869 -0.00001 0.00000 0.00871 0.00871 -3.11997 D39 -0.87953 0.00000 0.00000 0.00821 0.00821 -0.87132 D40 1.21481 0.00001 0.00000 0.00786 0.00786 1.22268 D41 1.09499 0.00001 0.00000 0.00854 0.00854 1.10353 D42 -2.93904 0.00003 0.00000 0.00803 0.00803 -2.93101 D43 -0.84469 0.00004 0.00000 0.00769 0.00769 -0.83701 D44 2.77570 0.00002 0.00000 0.00995 0.00995 2.78564 D45 -1.49738 0.00000 0.00000 0.00974 0.00974 -1.48765 D46 0.57056 0.00002 0.00000 0.00953 0.00953 0.58009 D47 1.03341 0.00000 0.00000 0.00833 0.00834 1.04175 D48 3.04352 -0.00002 0.00000 0.00812 0.00813 3.05165 D49 -1.17173 0.00000 0.00000 0.00791 0.00792 -1.16380 D50 -0.77330 0.00001 0.00000 0.00755 0.00755 -0.76575 D51 1.23681 -0.00001 0.00000 0.00733 0.00734 1.24415 D52 -2.97843 0.00001 0.00000 0.00712 0.00713 -2.97130 D53 0.00467 -0.00004 0.00000 -0.01103 -0.01103 -0.00636 D54 -1.81273 -0.00007 0.00000 -0.00897 -0.00896 -1.82170 D55 1.79989 -0.00008 0.00000 -0.00841 -0.00841 1.79148 D56 1.81965 0.00001 0.00000 -0.00697 -0.00698 1.81267 D57 0.00225 -0.00001 0.00000 -0.00491 -0.00491 -0.00266 D58 -2.66831 -0.00002 0.00000 -0.00435 -0.00435 -2.67267 D59 -1.79382 0.00004 0.00000 -0.00610 -0.00611 -1.79993 D60 2.67196 0.00001 0.00000 -0.00404 -0.00404 2.66792 D61 0.00140 0.00000 0.00000 -0.00348 -0.00348 -0.00208 D62 -1.86424 0.00004 0.00000 0.00715 0.00717 -1.85707 D63 1.25711 0.00002 0.00000 0.00770 0.00771 1.26482 D64 2.77609 0.00002 0.00000 0.00453 0.00453 2.78062 D65 -0.38576 0.00001 0.00000 0.00508 0.00508 -0.38068 D66 0.06812 0.00002 0.00000 0.00386 0.00386 0.07197 D67 -3.09373 0.00000 0.00000 0.00441 0.00440 -3.08932 D68 1.85978 0.00000 0.00000 0.00459 0.00457 1.86435 D69 -1.26165 0.00002 0.00000 0.00546 0.00544 -1.25621 D70 -0.07044 -0.00002 0.00000 0.00191 0.00192 -0.06852 D71 3.09131 -0.00001 0.00000 0.00279 0.00279 3.09410 D72 -2.77906 -0.00003 0.00000 0.00235 0.00235 -2.77671 D73 0.38269 -0.00001 0.00000 0.00323 0.00323 0.38592 D74 0.00353 0.00001 0.00000 -0.01208 -0.01208 -0.00855 D75 2.20608 0.00000 0.00000 -0.01184 -0.01185 2.19423 D76 -2.03847 0.00001 0.00000 -0.01242 -0.01242 -2.05089 D77 -2.19929 0.00000 0.00000 -0.01218 -0.01217 -2.21147 D78 0.00325 -0.00001 0.00000 -0.01194 -0.01194 -0.00868 D79 2.04189 0.00000 0.00000 -0.01251 -0.01251 2.02938 D80 2.04549 0.00001 0.00000 -0.01267 -0.01266 2.03283 D81 -2.03515 0.00000 0.00000 -0.01243 -0.01243 -2.04758 D82 0.00349 0.00001 0.00000 -0.01300 -0.01300 -0.00951 D83 -0.11490 -0.00003 0.00000 -0.00264 -0.00264 -0.11754 D84 3.04473 -0.00002 0.00000 -0.00313 -0.00312 3.04161 D85 0.11573 0.00003 0.00000 0.00058 0.00057 0.11630 D86 -3.04383 0.00002 0.00000 -0.00018 -0.00019 -3.04402 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030494 0.001800 NO RMS Displacement 0.007944 0.001200 NO Predicted change in Energy=-2.604174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810684 0.739856 -0.165677 2 6 0 -1.503889 0.477809 0.155098 3 6 0 -2.378202 3.059588 0.176431 4 6 0 -3.258222 2.063992 -0.155956 5 1 0 -3.411411 -0.014402 -0.636579 6 1 0 -4.194714 2.307445 -0.620003 7 6 0 -0.676978 1.486862 -1.692267 8 1 0 -1.050657 0.700669 -2.302817 9 6 0 -1.112410 2.788952 -1.676789 10 1 0 -1.886703 3.205715 -2.274673 11 1 0 -2.648487 4.088363 0.028120 12 1 0 -1.095715 -0.501816 -0.009351 13 6 0 -1.309994 2.796572 1.223525 14 1 0 -0.494588 3.498105 1.138975 15 1 0 -1.778670 2.989367 2.182630 16 6 0 -0.805078 1.321823 1.206857 17 1 0 0.267719 1.269371 1.105109 18 1 0 -1.041965 0.865743 2.162154 19 6 0 0.740531 1.472731 -1.262127 20 6 0 0.013913 3.643223 -1.233475 21 8 0 1.066014 2.784023 -0.912750 22 8 0 1.523379 0.579126 -1.174644 23 8 0 0.101581 4.825358 -1.116078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370867 0.000000 3 C 2.384374 2.725888 0.000000 4 C 1.397756 2.385459 1.369718 0.000000 5 H 1.073092 2.123126 3.343340 2.138734 0.000000 6 H 2.139927 3.344980 2.121260 1.073139 2.450472 7 C 2.727856 2.261577 2.976519 3.058783 3.293235 8 H 2.768862 2.509269 3.670633 3.367640 2.976715 9 C 3.060455 2.974970 2.260508 2.728187 3.771768 10 H 3.373732 3.673120 2.504164 2.770119 3.921382 11 H 3.358030 3.789766 1.073977 2.122202 4.225702 12 H 2.123041 1.073925 3.789841 3.358764 2.448149 13 C 2.900350 2.560428 1.518766 2.497045 3.972091 14 H 3.830712 3.333001 2.160275 3.372121 4.898791 15 H 3.411730 3.239494 2.095043 2.917941 4.431299 16 C 2.498998 1.518847 2.560532 2.902756 3.460741 17 H 3.372216 2.160483 3.326893 3.828049 4.268201 18 H 2.926262 2.095743 3.246780 3.423628 3.771185 19 C 3.788196 2.834752 3.783393 4.190850 4.454379 20 C 4.189043 3.775143 2.837372 3.789707 5.046518 21 O 4.445843 3.614322 3.622827 4.448617 5.287228 22 O 4.452859 3.307995 4.816683 5.109428 4.999394 23 O 5.106455 4.805685 3.307242 4.453679 5.999526 6 7 8 9 10 6 H 0.000000 7 C 3.767968 0.000000 8 H 3.911354 1.063253 0.000000 9 C 3.293819 1.373055 2.180975 0.000000 10 H 2.978546 2.181075 2.641027 1.063338 0.000000 11 H 2.445926 3.689769 4.411667 2.637180 2.581132 12 H 4.227131 2.638633 2.589978 3.689143 4.416235 13 C 3.458244 3.258511 4.110371 2.907046 3.568946 14 H 4.266451 3.477686 4.469988 2.968691 3.698171 15 H 3.762584 4.299544 5.087964 3.921630 4.463858 16 C 3.974733 2.906642 3.572667 3.249974 4.103658 17 H 4.895602 2.960585 3.698039 3.457287 4.451279 18 H 4.445079 3.921169 4.468029 4.294318 5.086697 19 C 5.046356 1.481401 2.210762 2.310362 3.306182 20 C 4.457936 2.310349 3.306876 1.481523 2.210847 21 O 5.290377 2.308309 3.279168 2.308529 3.278901 22 O 5.999275 2.435875 2.813042 3.476041 4.442712 23 O 5.004411 3.476163 4.443992 2.436211 2.814047 11 12 13 14 15 11 H 0.000000 12 H 4.845849 0.000000 13 C 2.211171 3.527784 0.000000 14 H 2.494329 4.204685 1.078974 0.000000 15 H 2.570269 4.178465 1.084763 1.731155 0.000000 16 C 3.527225 2.211175 1.558878 2.199367 2.163497 17 H 4.196531 2.497614 2.198987 2.355741 2.882212 18 H 4.185724 2.566815 2.163553 2.876777 2.247873 19 C 4.471209 2.973227 3.483629 3.375344 4.529118 20 C 2.979621 4.462186 2.916573 2.430669 3.912884 21 O 4.047722 4.035584 3.195190 2.674877 4.209011 22 O 5.582638 3.063657 4.323920 4.236209 5.289998 23 O 3.068424 5.571099 3.403272 2.683707 4.217545 16 17 18 19 20 16 C 0.000000 17 H 1.078886 0.000000 18 H 1.084766 1.730760 0.000000 19 C 2.916772 2.422542 3.907866 0.000000 20 C 3.466246 3.341941 4.512158 2.289068 0.000000 21 O 3.183040 2.646356 4.192661 1.395525 1.395710 22 O 3.412456 2.692656 4.218691 1.191232 3.416232 23 O 4.300327 4.195989 5.266218 3.416094 1.191181 21 22 23 21 O 0.000000 22 O 2.267012 0.000000 23 O 2.266831 4.478329 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 -2.293357 -0.715771 -0.649457 2 6 0 -1.362622 -1.368716 0.116488 3 6 0 -1.382190 1.357038 0.097853 4 6 0 -2.302141 0.681918 -0.659796 5 1 0 -2.845081 -1.250269 -1.398750 6 1 0 -2.859040 1.200097 -1.416751 7 6 0 0.389678 -0.688678 -1.141178 8 1 0 0.081998 -1.325896 -1.934773 9 6 0 0.382709 0.684356 -1.144132 10 1 0 0.070695 1.315099 -1.941314 11 1 0 -1.259204 2.417064 -0.023169 12 1 0 -1.226058 -2.428559 0.009735 13 6 0 -0.950459 0.785727 1.437205 14 1 0 -0.004630 1.196951 1.754202 15 1 0 -1.686595 1.125819 2.157727 16 6 0 -0.932707 -0.773027 1.445858 17 1 0 0.025023 -1.158599 1.759041 18 1 0 -1.654079 -1.121736 2.177118 19 6 0 1.444616 -1.139395 -0.203889 20 6 0 1.431176 1.149632 -0.206506 21 8 0 1.967477 0.008798 0.392565 22 8 0 1.830582 -2.231550 0.074071 23 8 0 1.803034 2.246693 0.071146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021242 0.9008319 0.6865702 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 824.2514271995 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003280 -0.000034 -0.004421 Ang= 0.63 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) = -605.603588474 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000555148 0.000080371 0.000131006 2 6 -0.000849352 0.000194291 -0.000242686 3 6 0.000187030 0.000194929 0.000171119 4 6 0.000003236 -0.000177197 -0.000008146 5 1 0.000109013 -0.000143083 0.000014164 6 1 -0.000031366 -0.000143786 -0.000032474 7 6 0.000058193 0.000070708 0.000157195 8 1 -0.000027875 -0.000044566 0.000000258 9 6 -0.000043895 0.000151496 -0.000103448 10 1 0.000023512 -0.000022461 -0.000007910 11 1 -0.000005618 -0.000004268 -0.000005558 12 1 0.000008104 -0.000032443 -0.000036042 13 6 -0.000006773 -0.000060544 -0.000017985 14 1 0.000045871 0.000026378 -0.000057139 15 1 0.000024080 0.000032913 0.000023612 16 6 -0.000033393 0.000008697 -0.000013439 17 1 0.000023683 -0.000007561 0.000033647 18 1 -0.000020790 -0.000003207 -0.000011476 19 6 0.000127773 -0.000107817 -0.000063757 20 6 0.000123758 -0.000062218 0.000177019 21 8 -0.000130523 -0.000019224 -0.000049057 22 8 -0.000084181 0.000090234 0.000019490 23 8 -0.000055636 -0.000021643 -0.000078394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849352 RMS 0.000150246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744770 RMS 0.000076726 Search for a saddle point. Step number 48 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 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 0 0 0 0 Eigenvalues --- -0.07891 0.00050 0.00362 0.00808 0.00965 Eigenvalues --- 0.01523 0.01706 0.01893 0.02252 0.02329 Eigenvalues --- 0.02747 0.02950 0.03098 0.03356 0.03653 Eigenvalues --- 0.03803 0.04439 0.04600 0.04712 0.04836 Eigenvalues --- 0.05114 0.05352 0.05537 0.06036 0.06916 Eigenvalues --- 0.08223 0.09225 0.09505 0.09828 0.10395 Eigenvalues --- 0.10674 0.11584 0.11914 0.13136 0.14531 Eigenvalues --- 0.15454 0.17409 0.19845 0.21053 0.24061 Eigenvalues --- 0.26578 0.27700 0.29029 0.29412 0.29677 Eigenvalues --- 0.29892 0.29976 0.30013 0.30133 0.30295 Eigenvalues --- 0.30362 0.30913 0.31430 0.31802 0.32969 Eigenvalues --- 0.35594 0.36475 0.37625 0.39749 0.44108 Eigenvalues --- 0.65998 0.72656 0.95871 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D65 1 -0.57546 -0.57343 -0.18066 0.12581 -0.12287 D3 D33 R23 R7 D60 1 0.11775 -0.11669 0.11597 0.11445 -0.11236 RFO step: Lambda0=2.191663696D-08 Lambda=-5.67954880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578127 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59056 -0.00074 0.00000 -0.00152 -0.00152 2.58904 R2 2.64138 -0.00008 0.00000 -0.00034 -0.00033 2.64104 R3 2.02785 0.00003 0.00000 0.00011 0.00011 2.02796 R4 4.27376 -0.00005 0.00000 -0.00072 -0.00072 4.27304 R5 2.02942 0.00004 0.00000 0.00008 0.00008 2.02951 R6 2.87020 0.00003 0.00000 -0.00011 -0.00011 2.87009 R7 2.58839 0.00025 0.00000 0.00049 0.00049 2.58889 R8 4.27174 -0.00002 0.00000 0.00049 0.00049 4.27223 R9 2.02952 0.00000 0.00000 0.00001 0.00001 2.02954 R10 2.87005 -0.00007 0.00000 0.00013 0.00013 2.87019 R11 2.02794 0.00001 0.00000 0.00003 0.00003 2.02797 R12 2.00926 0.00004 0.00000 0.00010 0.00010 2.00936 R13 2.59470 -0.00002 0.00000 0.00010 0.00010 2.59479 R14 2.79944 -0.00002 0.00000 0.00008 0.00008 2.79952 R15 2.00942 -0.00002 0.00000 -0.00005 -0.00005 2.00937 R16 2.79967 -0.00005 0.00000 -0.00014 -0.00014 2.79953 R17 2.03897 0.00006 0.00000 -0.00001 -0.00001 2.03895 R18 2.04991 0.00002 0.00000 0.00001 0.00001 2.04992 R19 2.94585 -0.00005 0.00000 -0.00007 -0.00007 2.94578 R20 2.03880 0.00002 0.00000 0.00018 0.00018 2.03898 R21 2.04991 0.00000 0.00000 0.00003 0.00003 2.04994 R22 2.63716 -0.00002 0.00000 0.00004 0.00004 2.63720 R23 2.25110 -0.00012 0.00000 0.00003 0.00003 2.25113 R24 2.63751 -0.00007 0.00000 -0.00041 -0.00041 2.63709 R25 2.25101 -0.00003 0.00000 -0.00008 -0.00008 2.25092 A1 2.07679 0.00011 0.00000 -0.00003 -0.00003 2.07676 A2 2.09667 -0.00022 0.00000 -0.00056 -0.00056 2.09611 A3 2.08251 0.00012 0.00000 0.00072 0.00073 2.08324 A4 1.64298 0.00006 0.00000 0.00089 0.00089 1.64387 A5 2.09538 -0.00005 0.00000 0.00015 0.00015 2.09553 A6 2.08794 0.00007 0.00000 -0.00059 -0.00059 2.08735 A7 1.71423 -0.00001 0.00000 -0.00037 -0.00037 1.71386 A8 1.72084 -0.00004 0.00000 0.00035 0.00035 1.72119 A9 2.02424 -0.00002 0.00000 0.00008 0.00008 2.02432 A10 1.64466 -0.00005 0.00000 -0.00088 -0.00088 1.64378 A11 2.09563 0.00007 0.00000 -0.00021 -0.00021 2.09542 A12 2.08669 -0.00006 0.00000 0.00092 0.00091 2.08760 A13 1.71368 -0.00002 0.00000 0.00027 0.00027 1.71395 A14 1.72201 0.00004 0.00000 -0.00081 -0.00081 1.72120 A15 2.02428 0.00001 0.00000 -0.00012 -0.00012 2.02417 A16 2.07665 -0.00005 0.00000 0.00021 0.00021 2.07686 A17 2.08440 -0.00012 0.00000 -0.00064 -0.00064 2.08376 A18 2.09522 0.00017 0.00000 0.00025 0.00026 2.09547 A19 1.58144 -0.00004 0.00000 -0.00271 -0.00270 1.57874 A20 1.87334 0.00001 0.00000 0.00129 0.00128 1.87462 A21 1.67944 0.00004 0.00000 0.00196 0.00197 1.68141 A22 2.20959 0.00000 0.00000 0.00005 0.00006 2.20964 A23 2.08975 0.00000 0.00000 -0.00001 -0.00001 2.08974 A24 1.88517 0.00000 0.00000 -0.00011 -0.00011 1.88506 A25 1.87586 -0.00004 0.00000 -0.00136 -0.00137 1.87449 A26 1.57709 0.00006 0.00000 0.00249 0.00250 1.57959 A27 1.68239 -0.00002 0.00000 -0.00138 -0.00137 1.68102 A28 2.20964 -0.00003 0.00000 -0.00011 -0.00011 2.20953 A29 1.88504 0.00001 0.00000 0.00004 0.00003 1.88507 A30 2.08960 0.00003 0.00000 0.00004 0.00004 2.08964 A31 1.94433 0.00000 0.00000 0.00016 0.00017 1.94449 A32 1.84930 0.00004 0.00000 0.00052 0.00053 1.84982 A33 1.96521 -0.00008 0.00000 -0.00016 -0.00018 1.96504 A34 1.85484 -0.00001 0.00000 -0.00036 -0.00036 1.85448 A35 1.94925 0.00006 0.00000 -0.00027 -0.00027 1.94898 A36 1.89392 0.00000 0.00000 0.00014 0.00015 1.89407 A37 1.96501 0.00003 0.00000 0.00007 0.00006 1.96507 A38 1.94462 0.00000 0.00000 -0.00023 -0.00022 1.94439 A39 1.85013 -0.00002 0.00000 -0.00042 -0.00041 1.84972 A40 1.94881 -0.00002 0.00000 0.00028 0.00028 1.94909 A41 1.89400 0.00000 0.00000 0.00001 0.00002 1.89401 A42 1.85434 0.00000 0.00000 0.00026 0.00026 1.85460 A43 1.86179 -0.00004 0.00000 -0.00005 -0.00005 1.86174 A44 2.28804 0.00003 0.00000 0.00014 0.00014 2.28818 A45 2.13319 0.00002 0.00000 -0.00010 -0.00010 2.13309 A46 1.86176 -0.00002 0.00000 -0.00003 -0.00003 1.86173 A47 2.28853 -0.00007 0.00000 -0.00034 -0.00034 2.28819 A48 2.13270 0.00010 0.00000 0.00039 0.00039 2.13309 A49 1.92314 0.00005 0.00000 0.00011 0.00011 1.92326 D1 -1.17683 -0.00001 0.00000 -0.00044 -0.00044 -1.17727 D2 -2.95657 -0.00002 0.00000 -0.00057 -0.00057 -2.95714 D3 0.60917 -0.00001 0.00000 0.00038 0.00038 0.60954 D4 1.71461 0.00003 0.00000 0.00028 0.00029 1.71490 D5 -0.06512 0.00002 0.00000 0.00015 0.00015 -0.06497 D6 -2.78257 0.00003 0.00000 0.00111 0.00110 -2.78147 D7 -0.00228 0.00001 0.00000 0.00269 0.00269 0.00042 D8 2.89234 0.00002 0.00000 0.00193 0.00193 2.89427 D9 -2.89578 0.00002 0.00000 0.00216 0.00216 -2.89362 D10 -0.00116 0.00003 0.00000 0.00139 0.00139 0.00023 D11 -1.23482 0.00004 0.00000 -0.00563 -0.00563 -1.24045 D12 1.01489 0.00003 0.00000 -0.00634 -0.00634 1.00856 D13 2.95385 0.00005 0.00000 -0.00541 -0.00541 2.94844 D14 0.88027 0.00000 0.00000 -0.00535 -0.00535 0.87491 D15 3.12998 -0.00002 0.00000 -0.00606 -0.00606 3.12392 D16 -1.21425 0.00000 0.00000 -0.00514 -0.00513 -1.21938 D17 2.93976 -0.00003 0.00000 -0.00528 -0.00528 2.93448 D18 -1.09371 -0.00005 0.00000 -0.00599 -0.00599 -1.09970 D19 0.84525 -0.00003 0.00000 -0.00506 -0.00506 0.84019 D20 -0.56697 -0.00003 0.00000 -0.00718 -0.00718 -0.57415 D21 -2.77200 -0.00004 0.00000 -0.00743 -0.00743 -2.77944 D22 1.50127 -0.00003 0.00000 -0.00739 -0.00739 1.49388 D23 1.17456 0.00003 0.00000 -0.00607 -0.00608 1.16848 D24 -1.03048 0.00002 0.00000 -0.00632 -0.00632 -1.03680 D25 -3.04039 0.00003 0.00000 -0.00628 -0.00629 -3.04668 D26 2.98205 -0.00001 0.00000 -0.00629 -0.00629 2.97575 D27 0.77701 -0.00002 0.00000 -0.00654 -0.00654 0.77047 D28 -1.23290 -0.00001 0.00000 -0.00650 -0.00650 -1.23940 D29 1.17770 0.00001 0.00000 -0.00035 -0.00036 1.17734 D30 -1.71536 0.00004 0.00000 0.00054 0.00054 -1.71482 D31 2.95785 -0.00003 0.00000 -0.00061 -0.00061 2.95724 D32 0.06480 0.00000 0.00000 0.00029 0.00029 0.06509 D33 -0.61043 0.00001 0.00000 0.00093 0.00094 -0.60949 D34 2.77970 0.00004 0.00000 0.00183 0.00183 2.78154 D35 -1.00437 0.00008 0.00000 -0.00619 -0.00619 -1.01056 D36 1.24428 0.00006 0.00000 -0.00565 -0.00565 1.23864 D37 -2.94490 0.00009 0.00000 -0.00537 -0.00537 -2.95028 D38 -3.11997 0.00002 0.00000 -0.00584 -0.00584 -3.12581 D39 -0.87132 0.00000 0.00000 -0.00530 -0.00530 -0.87662 D40 1.22268 0.00003 0.00000 -0.00502 -0.00502 1.21765 D41 1.10353 0.00001 0.00000 -0.00559 -0.00559 1.09794 D42 -2.93101 -0.00001 0.00000 -0.00504 -0.00505 -2.93605 D43 -0.83701 0.00002 0.00000 -0.00477 -0.00477 -0.84178 D44 2.78564 -0.00007 0.00000 -0.00817 -0.00817 2.77747 D45 -1.48765 -0.00006 0.00000 -0.00822 -0.00822 -1.49587 D46 0.58009 -0.00008 0.00000 -0.00781 -0.00781 0.57228 D47 1.04175 -0.00001 0.00000 -0.00688 -0.00688 1.03487 D48 3.05165 0.00000 0.00000 -0.00693 -0.00692 3.04472 D49 -1.16380 -0.00003 0.00000 -0.00652 -0.00651 -1.17032 D50 -0.76575 -0.00002 0.00000 -0.00672 -0.00672 -0.77247 D51 1.24415 -0.00001 0.00000 -0.00677 -0.00677 1.23738 D52 -2.97130 -0.00003 0.00000 -0.00636 -0.00636 -2.97766 D53 -0.00636 0.00007 0.00000 0.00748 0.00748 0.00112 D54 -1.82170 0.00005 0.00000 0.00533 0.00534 -1.81636 D55 1.79148 0.00003 0.00000 0.00540 0.00540 1.79688 D56 1.81267 0.00002 0.00000 0.00495 0.00495 1.81762 D57 -0.00266 0.00000 0.00000 0.00280 0.00280 0.00014 D58 -2.67267 -0.00002 0.00000 0.00287 0.00287 -2.66980 D59 -1.79993 0.00002 0.00000 0.00480 0.00480 -1.79513 D60 2.66792 -0.00001 0.00000 0.00265 0.00265 2.67058 D61 -0.00208 -0.00002 0.00000 0.00272 0.00272 0.00063 D62 -1.85707 -0.00001 0.00000 -0.00417 -0.00416 -1.86123 D63 1.26482 -0.00003 0.00000 -0.00476 -0.00476 1.26006 D64 2.78062 0.00001 0.00000 -0.00216 -0.00216 2.77846 D65 -0.38068 0.00000 0.00000 -0.00276 -0.00276 -0.38343 D66 0.07197 0.00002 0.00000 -0.00205 -0.00205 0.06992 D67 -3.08932 0.00000 0.00000 -0.00264 -0.00264 -3.09197 D68 1.86435 -0.00003 0.00000 -0.00445 -0.00446 1.85989 D69 -1.25621 -0.00006 0.00000 -0.00538 -0.00538 -1.26159 D70 -0.06852 0.00002 0.00000 -0.00245 -0.00245 -0.07097 D71 3.09410 -0.00001 0.00000 -0.00338 -0.00337 3.09073 D72 -2.77671 0.00002 0.00000 -0.00234 -0.00234 -2.77905 D73 0.38592 -0.00001 0.00000 -0.00327 -0.00327 0.38265 D74 -0.00855 -0.00001 0.00000 0.00984 0.00984 0.00129 D75 2.19423 0.00001 0.00000 0.00982 0.00982 2.20404 D76 -2.05089 0.00000 0.00000 0.01031 0.01031 -2.04058 D77 -2.21147 0.00001 0.00000 0.00998 0.00998 -2.20149 D78 -0.00868 0.00003 0.00000 0.00995 0.00995 0.00127 D79 2.02938 0.00002 0.00000 0.01044 0.01044 2.03983 D80 2.03283 -0.00001 0.00000 0.01048 0.01048 2.04331 D81 -2.04758 0.00001 0.00000 0.01046 0.01046 -2.03712 D82 -0.00951 0.00000 0.00000 0.01095 0.01095 0.00144 D83 -0.11754 -0.00001 0.00000 0.00046 0.00047 -0.11707 D84 3.04161 0.00001 0.00000 0.00099 0.00099 3.04260 D85 0.11630 -0.00001 0.00000 0.00116 0.00115 0.11745 D86 -3.04402 0.00002 0.00000 0.00197 0.00197 -3.04205 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.022138 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-2.836484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811699 0.740411 -0.167308 2 6 0 -1.506204 0.476094 0.153456 3 6 0 -2.375748 3.059210 0.178222 4 6 0 -3.257557 2.064898 -0.154343 5 1 0 -3.412774 -0.012506 -0.640036 6 1 0 -4.194392 2.309788 -0.616982 7 6 0 -0.675160 1.487596 -1.690244 8 1 0 -1.045316 0.699085 -2.300044 9 6 0 -1.114280 2.788538 -1.678257 10 1 0 -1.890057 3.201285 -2.276956 11 1 0 -2.645249 4.088443 0.031626 12 1 0 -1.099088 -0.503716 -0.012792 13 6 0 -1.304567 2.794168 1.221865 14 1 0 -0.485437 3.490571 1.131213 15 1 0 -1.767538 2.993358 2.182442 16 6 0 -0.808018 1.316591 1.208357 17 1 0 0.265044 1.257656 1.112069 18 1 0 -1.052787 0.862118 2.162451 19 6 0 0.741559 1.478467 -1.257231 20 6 0 0.009794 3.647261 -1.238095 21 8 0 1.063262 2.791940 -0.912482 22 8 0 1.526258 0.587043 -1.164060 23 8 0 0.094724 4.830176 -1.127159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370061 0.000000 3 C 2.384591 2.725657 0.000000 4 C 1.397579 2.384591 1.369980 0.000000 5 H 1.073148 2.122114 3.343712 2.139065 0.000000 6 H 2.139391 3.344004 2.121662 1.073157 2.450409 7 C 2.728079 2.261194 2.975422 3.059583 3.293596 8 H 2.769545 2.506353 3.671790 3.370978 2.977725 9 C 3.059252 2.975932 2.260769 2.727564 3.769194 10 H 3.369858 3.671635 2.506787 2.768920 3.914923 11 H 3.358065 3.789634 1.073984 2.122319 4.225873 12 H 2.122442 1.073969 3.789563 3.358095 2.447012 13 C 2.901580 2.560395 1.518837 2.497990 3.973491 14 H 3.828973 3.329421 2.160448 3.371921 4.896751 15 H 3.418679 3.243717 2.095508 2.922800 4.439414 16 C 2.497834 1.518787 2.560405 2.901234 3.459452 17 H 3.372045 2.160346 3.330382 3.829381 4.267262 18 H 2.921705 2.095392 3.242623 3.416904 3.766755 19 C 3.789235 2.836763 3.778475 4.189653 4.456727 20 C 4.190129 3.780338 2.835941 3.788663 5.046339 21 O 4.447401 3.619602 3.617714 4.446667 5.289049 22 O 4.453639 3.308169 4.810299 5.107688 5.002809 23 O 5.108306 4.812584 3.308107 4.453192 5.999283 6 7 8 9 10 6 H 0.000000 7 C 3.769998 0.000000 8 H 3.917109 1.063306 0.000000 9 C 3.292810 1.373106 2.181098 0.000000 10 H 2.976615 2.181040 2.641046 1.063312 0.000000 11 H 2.446252 3.689240 4.414093 2.637672 2.585907 12 H 4.226317 2.637969 2.584791 3.689571 4.413513 13 C 3.459346 3.253254 4.106145 2.906363 3.570755 14 H 4.266941 3.465332 4.458630 2.963345 3.697602 15 H 3.767448 4.296313 5.087040 3.920930 4.465924 16 C 3.973139 2.906679 3.570225 3.254683 4.107346 17 H 4.897261 2.964762 3.697507 3.468724 4.461798 18 H 4.437419 3.921363 4.465479 4.297198 5.087343 19 C 5.046249 1.481444 2.210841 2.310343 3.306561 20 C 4.455310 2.310358 3.306468 1.481448 2.210783 21 O 5.287979 2.308320 3.278944 2.308270 3.278940 22 O 5.999415 2.436003 2.813540 3.476121 4.443423 23 O 5.000915 3.476008 4.443114 2.435916 2.813304 11 12 13 14 15 11 H 0.000000 12 H 4.845669 0.000000 13 C 2.211163 3.527413 0.000000 14 H 2.496263 4.199958 1.078966 0.000000 15 H 2.568189 4.182751 1.084770 1.730920 0.000000 16 C 3.527503 2.211209 1.558839 2.199137 2.163577 17 H 4.201251 2.495716 2.199228 2.355738 2.879192 18 H 4.181570 2.568916 2.163542 2.879949 2.247989 19 C 4.465825 2.977525 3.473272 3.355406 4.519050 20 C 2.975917 4.467840 2.916627 2.425577 3.909804 21 O 4.040459 4.043086 3.187797 2.657676 4.199113 22 O 5.575924 3.067183 4.310175 4.212561 5.276222 23 O 3.066007 5.578297 3.408996 2.689121 4.218456 16 17 18 19 20 16 C 0.000000 17 H 1.078984 0.000000 18 H 1.084782 1.731020 0.000000 19 C 2.916594 2.426810 3.910727 0.000000 20 C 3.476488 3.361344 4.522147 2.288998 0.000000 21 O 3.190032 2.662702 4.202034 1.395549 1.395490 22 O 3.407264 2.687218 4.218153 1.191247 3.416150 23 O 4.314494 4.219721 5.280511 3.416031 1.191137 21 22 23 21 O 0.000000 22 O 2.266986 0.000000 23 O 2.266838 4.478261 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 -2.298666 -0.695565 -0.655622 2 6 0 -1.374618 -1.361861 0.105465 3 6 0 -1.370770 1.363791 0.108797 4 6 0 -2.296801 0.702011 -0.653671 5 1 0 -2.853509 -1.219942 -1.409827 6 1 0 -2.850256 1.230462 -1.406062 7 6 0 0.385545 -0.686089 -1.142797 8 1 0 0.075212 -1.319407 -1.938550 9 6 0 0.386647 0.687016 -1.142018 10 1 0 0.077191 1.321637 -1.937080 11 1 0 -1.239779 2.423798 -0.003755 12 1 0 -1.246186 -2.421863 -0.009912 13 6 0 -0.939959 0.778124 1.442311 14 1 0 0.013047 1.174234 1.757025 15 1 0 -1.667304 1.123461 2.169248 16 6 0 -0.943155 -0.780711 1.440687 17 1 0 0.007792 -1.181497 1.755770 18 1 0 -1.672979 -1.124518 2.165881 19 6 0 1.436739 -1.145401 -0.205407 20 6 0 1.439168 1.143596 -0.204776 21 8 0 1.967341 -0.001594 0.392692 22 8 0 1.814540 -2.240571 0.071974 23 8 0 1.819618 2.237688 0.072765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022260 0.9008234 0.6865592 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 824.2719783457 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002329 -0.000004 0.003259 Ang= -0.46 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) = -605.603591169 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000058034 -0.000035365 -0.000010496 2 6 -0.000101389 -0.000001011 -0.000001172 3 6 0.000009712 0.000030679 0.000064459 4 6 -0.000014278 0.000084693 -0.000010724 5 1 0.000025655 -0.000030525 0.000013003 6 1 -0.000007449 -0.000042833 0.000001030 7 6 0.000007222 0.000021753 -0.000010776 8 1 -0.000003285 0.000004335 -0.000000141 9 6 0.000035203 -0.000027483 -0.000037688 10 1 -0.000003236 -0.000003121 0.000004884 11 1 0.000004347 -0.000001761 -0.000014731 12 1 -0.000003743 -0.000004438 -0.000006542 13 6 0.000005938 -0.000003240 -0.000012744 14 1 0.000003347 0.000001760 0.000002216 15 1 -0.000003326 -0.000002636 -0.000001539 16 6 -0.000008305 0.000009844 0.000003780 17 1 0.000005173 0.000000949 -0.000007435 18 1 0.000013238 -0.000003361 -0.000001772 19 6 0.000089977 -0.000091290 0.000043513 20 6 -0.000001587 -0.000026814 0.000008568 21 8 0.000000813 -0.000046893 -0.000009120 22 8 -0.000099327 0.000114278 -0.000020982 23 8 -0.000012735 0.000052480 0.000004412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114278 RMS 0.000034931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152586 RMS 0.000017829 Search for a saddle point. Step number 49 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 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 0 0 0 0 0 Eigenvalues --- -0.07793 0.00042 0.00343 0.00901 0.00978 Eigenvalues --- 0.01535 0.01711 0.01902 0.02268 0.02338 Eigenvalues --- 0.02766 0.02978 0.03101 0.03367 0.03646 Eigenvalues --- 0.03840 0.04448 0.04607 0.04702 0.04842 Eigenvalues --- 0.05115 0.05358 0.05533 0.06037 0.06908 Eigenvalues --- 0.08248 0.09258 0.09601 0.09830 0.10406 Eigenvalues --- 0.10700 0.11587 0.11937 0.13140 0.14543 Eigenvalues --- 0.15438 0.17411 0.19846 0.21054 0.24066 Eigenvalues --- 0.26613 0.27730 0.29029 0.29421 0.29680 Eigenvalues --- 0.29892 0.29978 0.30018 0.30134 0.30296 Eigenvalues --- 0.30364 0.30937 0.31429 0.31776 0.33042 Eigenvalues --- 0.35637 0.36500 0.37868 0.40020 0.44126 Eigenvalues --- 0.66264 0.72565 0.95923 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 D33 1 -0.58112 -0.57022 -0.17912 -0.12737 -0.11762 R1 D60 D3 R7 R23 1 0.11718 -0.11716 0.11458 0.11455 0.11329 RFO step: Lambda0=5.935331859D-08 Lambda=-4.64432990D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338531 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58904 -0.00008 0.00000 -0.00042 -0.00042 2.58863 R2 2.64104 0.00005 0.00000 0.00019 0.00019 2.64123 R3 2.02796 0.00000 0.00000 0.00002 0.00002 2.02798 R4 4.27304 0.00001 0.00000 -0.00216 -0.00216 4.27088 R5 2.02951 0.00000 0.00000 0.00005 0.00005 2.02956 R6 2.87009 0.00001 0.00000 0.00019 0.00019 2.87028 R7 2.58889 0.00003 0.00000 0.00012 0.00012 2.58901 R8 4.27223 0.00002 0.00000 0.00143 0.00143 4.27366 R9 2.02954 0.00000 0.00000 -0.00002 -0.00002 2.02951 R10 2.87019 -0.00001 0.00000 -0.00015 -0.00014 2.87004 R11 2.02797 0.00000 0.00000 -0.00003 -0.00003 2.02794 R12 2.00936 0.00000 0.00000 0.00004 0.00004 2.00940 R13 2.59479 -0.00002 0.00000 -0.00008 -0.00008 2.59471 R14 2.79952 -0.00001 0.00000 0.00009 0.00009 2.79961 R15 2.00937 0.00000 0.00000 -0.00002 -0.00002 2.00934 R16 2.79953 0.00000 0.00000 0.00000 0.00000 2.79953 R17 2.03895 0.00000 0.00000 0.00006 0.00006 2.03901 R18 2.04992 0.00000 0.00000 0.00003 0.00003 2.04995 R19 2.94578 0.00000 0.00000 0.00000 0.00001 2.94578 R20 2.03898 0.00001 0.00000 -0.00005 -0.00005 2.03894 R21 2.04994 0.00000 0.00000 -0.00004 -0.00004 2.04990 R22 2.63720 -0.00002 0.00000 -0.00009 -0.00009 2.63712 R23 2.25113 -0.00015 0.00000 -0.00012 -0.00012 2.25101 R24 2.63709 0.00002 0.00000 0.00007 0.00007 2.63717 R25 2.25092 0.00005 0.00000 0.00005 0.00005 2.25097 A1 2.07676 0.00001 0.00000 0.00010 0.00010 2.07686 A2 2.09611 -0.00004 0.00000 -0.00083 -0.00083 2.09529 A3 2.08324 0.00004 0.00000 0.00070 0.00070 2.08394 A4 1.64387 0.00001 0.00000 -0.00034 -0.00034 1.64353 A5 2.09553 -0.00001 0.00000 -0.00010 -0.00010 2.09542 A6 2.08735 0.00001 0.00000 0.00024 0.00024 2.08759 A7 1.71386 0.00000 0.00000 -0.00016 -0.00015 1.71370 A8 1.72119 -0.00002 0.00000 0.00059 0.00059 1.72178 A9 2.02432 0.00000 0.00000 -0.00017 -0.00017 2.02415 A10 1.64378 0.00000 0.00000 0.00057 0.00057 1.64435 A11 2.09542 0.00000 0.00000 -0.00005 -0.00005 2.09537 A12 2.08760 0.00000 0.00000 -0.00029 -0.00029 2.08731 A13 1.71395 0.00000 0.00000 0.00012 0.00012 1.71407 A14 1.72120 -0.00001 0.00000 -0.00057 -0.00057 1.72063 A15 2.02417 0.00001 0.00000 0.00028 0.00028 2.02445 A16 2.07686 -0.00001 0.00000 -0.00017 -0.00017 2.07669 A17 2.08376 -0.00004 0.00000 -0.00072 -0.00072 2.08304 A18 2.09547 0.00005 0.00000 0.00092 0.00092 2.09639 A19 1.57874 0.00000 0.00000 0.00145 0.00145 1.58019 A20 1.87462 0.00000 0.00000 0.00011 0.00010 1.87472 A21 1.68141 -0.00001 0.00000 -0.00158 -0.00157 1.67983 A22 2.20964 0.00000 0.00000 -0.00015 -0.00015 2.20950 A23 2.08974 0.00000 0.00000 -0.00016 -0.00016 2.08958 A24 1.88506 0.00000 0.00000 0.00018 0.00018 1.88524 A25 1.87449 0.00000 0.00000 -0.00006 -0.00006 1.87443 A26 1.57959 0.00001 0.00000 -0.00125 -0.00125 1.57834 A27 1.68102 -0.00002 0.00000 0.00147 0.00147 1.68248 A28 2.20953 -0.00001 0.00000 0.00005 0.00005 2.20957 A29 1.88507 0.00001 0.00000 -0.00016 -0.00016 1.88491 A30 2.08964 0.00000 0.00000 0.00017 0.00017 2.08980 A31 1.94449 0.00000 0.00000 -0.00020 -0.00020 1.94430 A32 1.84982 0.00000 0.00000 -0.00002 -0.00002 1.84980 A33 1.96504 0.00000 0.00000 -0.00003 -0.00004 1.96500 A34 1.85448 0.00000 0.00000 0.00005 0.00005 1.85453 A35 1.94898 0.00000 0.00000 0.00027 0.00027 1.94925 A36 1.89407 0.00000 0.00000 -0.00007 -0.00007 1.89400 A37 1.96507 0.00001 0.00000 -0.00002 -0.00002 1.96505 A38 1.94439 0.00000 0.00000 0.00028 0.00028 1.94467 A39 1.84972 0.00000 0.00000 0.00001 0.00001 1.84973 A40 1.94909 0.00000 0.00000 -0.00023 -0.00023 1.94887 A41 1.89401 0.00000 0.00000 0.00004 0.00004 1.89405 A42 1.85460 0.00000 0.00000 -0.00009 -0.00009 1.85451 A43 1.86174 0.00000 0.00000 -0.00018 -0.00018 1.86156 A44 2.28818 0.00000 0.00000 -0.00001 -0.00001 2.28817 A45 2.13309 0.00000 0.00000 0.00018 0.00018 2.13328 A46 1.86173 -0.00002 0.00000 0.00010 0.00010 1.86183 A47 2.28819 -0.00001 0.00000 -0.00018 -0.00018 2.28801 A48 2.13309 0.00003 0.00000 0.00009 0.00009 2.13318 A49 1.92326 0.00000 0.00000 0.00001 0.00001 1.92326 D1 -1.17727 0.00001 0.00000 -0.00037 -0.00037 -1.17764 D2 -2.95714 0.00000 0.00000 0.00004 0.00004 -2.95710 D3 0.60954 -0.00001 0.00000 0.00016 0.00016 0.60971 D4 1.71490 0.00002 0.00000 -0.00040 -0.00040 1.71450 D5 -0.06497 0.00001 0.00000 0.00001 0.00001 -0.06496 D6 -2.78147 0.00000 0.00000 0.00014 0.00013 -2.78133 D7 0.00042 0.00000 0.00000 -0.00115 -0.00115 -0.00073 D8 2.89427 0.00001 0.00000 -0.00085 -0.00085 2.89342 D9 -2.89362 0.00000 0.00000 -0.00090 -0.00090 -2.89452 D10 0.00023 0.00001 0.00000 -0.00061 -0.00061 -0.00037 D11 -1.24045 0.00001 0.00000 0.00413 0.00413 -1.23632 D12 1.00856 0.00001 0.00000 0.00459 0.00459 1.01315 D13 2.94844 0.00001 0.00000 0.00422 0.00422 2.95266 D14 0.87491 0.00000 0.00000 0.00392 0.00392 0.87884 D15 3.12392 0.00000 0.00000 0.00439 0.00439 3.12831 D16 -1.21938 0.00000 0.00000 0.00401 0.00401 -1.21537 D17 2.93448 0.00000 0.00000 0.00385 0.00385 2.93833 D18 -1.09970 0.00000 0.00000 0.00431 0.00431 -1.09538 D19 0.84019 0.00000 0.00000 0.00394 0.00394 0.84413 D20 -0.57415 0.00000 0.00000 0.00210 0.00210 -0.57205 D21 -2.77944 0.00000 0.00000 0.00219 0.00219 -2.77724 D22 1.49388 0.00000 0.00000 0.00215 0.00215 1.49603 D23 1.16848 0.00001 0.00000 0.00212 0.00211 1.17059 D24 -1.03680 0.00001 0.00000 0.00221 0.00220 -1.03460 D25 -3.04668 0.00001 0.00000 0.00216 0.00216 -3.04451 D26 2.97575 0.00000 0.00000 0.00221 0.00221 2.97796 D27 0.77047 0.00000 0.00000 0.00230 0.00230 0.77277 D28 -1.23940 0.00000 0.00000 0.00226 0.00226 -1.23715 D29 1.17734 -0.00001 0.00000 -0.00054 -0.00055 1.17680 D30 -1.71482 0.00000 0.00000 -0.00060 -0.00060 -1.71542 D31 2.95724 -0.00001 0.00000 -0.00007 -0.00007 2.95717 D32 0.06509 0.00000 0.00000 -0.00012 -0.00012 0.06496 D33 -0.60949 0.00001 0.00000 -0.00016 -0.00016 -0.60965 D34 2.78154 0.00001 0.00000 -0.00021 -0.00021 2.78132 D35 -1.01056 0.00001 0.00000 0.00462 0.00462 -1.00594 D36 1.23864 0.00000 0.00000 0.00414 0.00414 1.24278 D37 -2.95028 0.00000 0.00000 0.00425 0.00425 -2.94602 D38 -3.12581 0.00001 0.00000 0.00453 0.00453 -3.12128 D39 -0.87662 0.00000 0.00000 0.00406 0.00406 -0.87256 D40 1.21765 0.00000 0.00000 0.00417 0.00417 1.22182 D41 1.09794 0.00000 0.00000 0.00435 0.00435 1.10229 D42 -2.93605 0.00000 0.00000 0.00387 0.00387 -2.93218 D43 -0.84178 0.00000 0.00000 0.00398 0.00398 -0.83780 D44 2.77747 -0.00001 0.00000 0.00258 0.00258 2.78005 D45 -1.49587 -0.00001 0.00000 0.00253 0.00253 -1.49334 D46 0.57228 -0.00001 0.00000 0.00241 0.00241 0.57469 D47 1.03487 0.00000 0.00000 0.00233 0.00233 1.03720 D48 3.04472 0.00000 0.00000 0.00227 0.00227 3.04700 D49 -1.17032 0.00000 0.00000 0.00216 0.00216 -1.16816 D50 -0.77247 0.00000 0.00000 0.00242 0.00242 -0.77005 D51 1.23738 0.00001 0.00000 0.00237 0.00237 1.23975 D52 -2.97766 0.00000 0.00000 0.00225 0.00225 -2.97541 D53 0.00112 0.00001 0.00000 -0.00508 -0.00508 -0.00396 D54 -1.81636 0.00000 0.00000 -0.00337 -0.00337 -1.81973 D55 1.79688 -0.00001 0.00000 -0.00352 -0.00352 1.79336 D56 1.81762 0.00001 0.00000 -0.00311 -0.00311 1.81451 D57 0.00014 0.00000 0.00000 -0.00140 -0.00140 -0.00126 D58 -2.66980 -0.00001 0.00000 -0.00155 -0.00155 -2.67135 D59 -1.79513 0.00001 0.00000 -0.00343 -0.00343 -1.79856 D60 2.67058 0.00001 0.00000 -0.00172 -0.00171 2.66886 D61 0.00063 0.00000 0.00000 -0.00186 -0.00186 -0.00123 D62 -1.86123 0.00000 0.00000 0.00221 0.00222 -1.85901 D63 1.26006 0.00000 0.00000 0.00206 0.00206 1.26213 D64 2.77846 0.00000 0.00000 0.00147 0.00147 2.77992 D65 -0.38343 0.00001 0.00000 0.00131 0.00131 -0.38212 D66 0.06992 0.00000 0.00000 0.00176 0.00176 0.07168 D67 -3.09197 0.00000 0.00000 0.00160 0.00160 -3.09037 D68 1.85989 0.00000 0.00000 0.00179 0.00179 1.86168 D69 -1.26159 0.00000 0.00000 0.00138 0.00138 -1.26021 D70 -0.07097 0.00000 0.00000 0.00132 0.00132 -0.06965 D71 3.09073 0.00000 0.00000 0.00091 0.00091 3.09164 D72 -2.77905 0.00000 0.00000 0.00121 0.00121 -2.77784 D73 0.38265 0.00000 0.00000 0.00081 0.00081 0.38346 D74 0.00129 0.00000 0.00000 -0.00314 -0.00314 -0.00186 D75 2.20404 0.00000 0.00000 -0.00296 -0.00296 2.20108 D76 -2.04058 -0.00001 0.00000 -0.00318 -0.00318 -2.04376 D77 -2.20149 0.00000 0.00000 -0.00307 -0.00307 -2.20455 D78 0.00127 0.00000 0.00000 -0.00288 -0.00288 -0.00162 D79 2.03983 0.00000 0.00000 -0.00310 -0.00310 2.03673 D80 2.04331 0.00000 0.00000 -0.00324 -0.00324 2.04007 D81 -2.03712 0.00000 0.00000 -0.00305 -0.00305 -2.04017 D82 0.00144 0.00000 0.00000 -0.00327 -0.00327 -0.00183 D83 -0.11707 0.00000 0.00000 -0.00091 -0.00091 -0.11798 D84 3.04260 0.00000 0.00000 -0.00077 -0.00077 3.04183 D85 0.11745 0.00000 0.00000 -0.00018 -0.00018 0.11727 D86 -3.04205 0.00000 0.00000 0.00018 0.00018 -3.04188 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012184 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-2.025739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810338 0.739838 -0.166783 2 6 0 -1.504541 0.477690 0.153593 3 6 0 -2.377918 3.059451 0.177871 4 6 0 -3.258224 2.063757 -0.154804 5 1 0 -3.409857 -0.014895 -0.638617 6 1 0 -4.195328 2.306213 -0.618145 7 6 0 -0.676910 1.487720 -1.691048 8 1 0 -1.049587 0.700782 -2.301383 9 6 0 -1.112991 2.789620 -1.677295 10 1 0 -1.887567 3.205098 -2.275638 11 1 0 -2.648722 4.088222 0.030529 12 1 0 -1.096185 -0.501734 -0.012065 13 6 0 -1.307393 2.796009 1.222479 14 1 0 -0.490220 3.494997 1.133717 15 1 0 -1.772191 2.992569 2.182732 16 6 0 -0.806801 1.319806 1.207643 17 1 0 0.266255 1.264103 1.109673 18 1 0 -1.048627 0.864339 2.161987 19 6 0 0.740377 1.474640 -1.259842 20 6 0 0.012992 3.644853 -1.235230 21 8 0 1.064865 2.786582 -0.912069 22 8 0 1.523342 0.581446 -1.169918 23 8 0 0.100339 4.827369 -1.121678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369842 0.000000 3 C 2.384613 2.725594 0.000000 4 C 1.397679 2.384558 1.370043 0.000000 5 H 1.073160 2.121430 3.344123 2.139594 0.000000 6 H 2.139032 3.343562 2.122261 1.073142 2.450495 7 C 2.726578 2.260051 2.976008 3.058602 3.291575 8 H 2.767360 2.506722 3.670761 3.368023 2.974535 9 C 3.060105 2.974976 2.261524 2.728897 3.770909 10 H 3.372874 3.672414 2.506265 2.771154 3.919893 11 H 3.358084 3.789489 1.073971 2.122333 4.226423 12 H 2.122205 1.073997 3.789585 3.358054 2.445947 13 C 2.901161 2.560466 1.518760 2.497768 3.973061 14 H 3.829511 3.330711 2.160265 3.372029 4.897427 15 H 3.416544 3.242477 2.095435 2.921483 4.436981 16 C 2.497913 1.518888 2.560313 2.901585 3.459191 17 H 3.371887 2.160614 3.329140 3.828877 4.266867 18 H 2.922721 2.095472 3.243801 3.418836 3.767206 19 C 3.787121 2.833966 3.781852 4.190104 4.452986 20 C 4.189497 3.776593 2.838309 3.790519 5.046345 21 O 4.445426 3.615033 3.621488 4.448036 5.286415 22 O 4.451084 3.306135 4.814237 5.107942 4.997435 23 O 5.108012 4.808499 3.310003 4.455597 6.000196 6 7 8 9 10 6 H 0.000000 7 C 3.768331 0.000000 8 H 3.912338 1.063329 0.000000 9 C 3.294888 1.373062 2.180998 0.000000 10 H 2.980107 2.181015 2.640923 1.063299 0.000000 11 H 2.447105 3.689781 4.412459 2.638466 2.584119 12 H 4.225705 2.636797 2.586347 3.688670 4.414821 13 C 3.459475 3.255421 4.107803 2.906290 3.569423 14 H 4.267324 3.470348 4.463233 2.964319 3.695988 15 H 3.766642 4.297718 5.087409 3.921166 4.464924 16 C 3.973489 2.906454 3.571470 3.252226 4.105561 17 H 4.896639 2.963714 3.699199 3.463627 4.457212 18 H 4.439579 3.920798 4.466366 4.295455 5.086795 19 C 5.046234 1.481490 2.210800 2.310501 3.306421 20 C 4.459003 2.310186 3.306556 1.481446 2.210873 21 O 5.290253 2.308166 3.278973 2.308384 3.278923 22 O 5.998539 2.435984 2.813258 3.476164 4.443025 23 O 5.006250 3.475853 4.443283 2.435837 2.813389 11 12 13 14 15 11 H 0.000000 12 H 4.845604 0.000000 13 C 2.211272 3.527579 0.000000 14 H 2.495610 4.201651 1.078997 0.000000 15 H 2.569190 4.181420 1.084785 1.730987 0.000000 16 C 3.527378 2.211207 1.558842 2.199352 2.163542 17 H 4.199677 2.496542 2.199051 2.355784 2.879984 18 H 4.182922 2.568058 2.163558 2.879153 2.247963 19 C 4.470108 2.972534 3.478691 3.365314 4.524204 20 C 2.980511 4.463249 2.916211 2.426436 3.910859 21 O 4.046417 4.036479 3.191236 2.665592 4.203464 22 O 5.580741 3.061997 4.317512 4.224920 5.283400 23 O 3.071036 5.573352 3.406348 2.685290 4.218055 16 17 18 19 20 16 C 0.000000 17 H 1.078958 0.000000 18 H 1.084759 1.730922 0.000000 19 C 2.916542 2.425638 3.909209 0.000000 20 C 3.470668 3.351221 4.516567 2.289000 0.000000 21 O 3.185553 2.653895 4.196628 1.395504 1.395529 22 O 3.409918 2.691250 4.218607 1.191183 3.416122 23 O 4.307162 4.207532 5.273347 3.416070 1.191163 21 22 23 21 O 0.000000 22 O 2.267005 0.000000 23 O 2.266950 4.478296 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 -2.295194 -0.706697 -0.651974 2 6 0 -1.367542 -1.364621 0.111612 3 6 0 -1.377606 1.360940 0.102539 4 6 0 -2.300184 0.690964 -0.657067 5 1 0 -2.847595 -1.238244 -1.402963 6 1 0 -2.856333 1.212218 -1.412465 7 6 0 0.386988 -0.687211 -1.141613 8 1 0 0.077539 -1.322435 -1.936220 9 6 0 0.385069 0.685849 -1.143142 10 1 0 0.074878 1.318485 -1.939483 11 1 0 -1.251625 2.420970 -0.015271 12 1 0 -1.234123 -2.424574 0.001310 13 6 0 -0.945022 0.783710 1.439067 14 1 0 0.004777 1.187729 1.753526 15 1 0 -1.675888 1.127106 2.163411 16 6 0 -0.937835 -0.775108 1.443846 17 1 0 0.016258 -1.168020 1.759247 18 1 0 -1.664165 -1.120811 2.171606 19 6 0 1.440005 -1.142906 -0.204431 20 6 0 1.435734 1.146089 -0.205611 21 8 0 1.967014 0.002872 0.392967 22 8 0 1.821261 -2.236735 0.073234 23 8 0 1.812950 2.241552 0.071042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022455 0.9009031 0.6865973 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 824.2900902949 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001424 -0.000012 -0.001547 Ang= 0.24 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) = -605.603590862 A.U. after 11 cycles NFock= 11 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 -0.000123325 0.000022600 -0.000033964 2 6 0.000170650 -0.000056930 0.000111033 3 6 -0.000096075 -0.000044408 -0.000012702 4 6 0.000043996 -0.000058062 -0.000021391 5 1 -0.000053749 0.000052761 -0.000007605 6 1 0.000007733 0.000068056 0.000015397 7 6 0.000068545 -0.000049413 -0.000044020 8 1 0.000012553 0.000016949 -0.000002215 9 6 0.000005054 -0.000023264 0.000000407 10 1 -0.000015527 0.000004405 0.000011335 11 1 0.000008040 0.000004646 0.000000706 12 1 0.000004240 0.000010137 -0.000003327 13 6 -0.000003596 -0.000006092 0.000018101 14 1 0.000003009 -0.000007185 -0.000007077 15 1 0.000001561 0.000008146 -0.000002684 16 6 0.000008285 0.000012775 -0.000022224 17 1 0.000002130 -0.000000207 -0.000003562 18 1 -0.000001734 -0.000001107 0.000001560 19 6 -0.000011728 -0.000014413 0.000041411 20 6 -0.000051687 0.000010600 -0.000055490 21 8 0.000028918 -0.000005624 -0.000008992 22 8 -0.000032068 0.000046745 -0.000011812 23 8 0.000024773 0.000008885 0.000037114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170650 RMS 0.000040942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193099 RMS 0.000023214 Search for a saddle point. Step number 50 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 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 0 0 0 0 0 0 Eigenvalues --- -0.07576 0.00071 0.00334 0.00885 0.00987 Eigenvalues --- 0.01540 0.01690 0.01897 0.02282 0.02335 Eigenvalues --- 0.02763 0.02998 0.03102 0.03389 0.03656 Eigenvalues --- 0.03867 0.04447 0.04611 0.04706 0.04838 Eigenvalues --- 0.05104 0.05360 0.05537 0.06040 0.06896 Eigenvalues --- 0.08284 0.09270 0.09742 0.09836 0.10413 Eigenvalues --- 0.10731 0.11585 0.11971 0.13133 0.14551 Eigenvalues --- 0.15426 0.17413 0.19843 0.21052 0.24068 Eigenvalues --- 0.26649 0.27743 0.29030 0.29441 0.29680 Eigenvalues --- 0.29898 0.29978 0.30024 0.30135 0.30295 Eigenvalues --- 0.30367 0.30952 0.31413 0.31783 0.33109 Eigenvalues --- 0.35655 0.36516 0.38114 0.40285 0.44129 Eigenvalues --- 0.66451 0.72563 0.95962 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 D33 1 -0.59289 -0.55869 -0.17809 -0.12707 -0.11881 D60 R7 R1 D46 D3 1 -0.11726 0.11594 0.11534 0.11497 0.11195 RFO step: Lambda0=8.615029828D-09 Lambda=-8.00706684D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286607 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58863 0.00019 0.00000 0.00032 0.00032 2.58895 R2 2.64123 -0.00003 0.00000 -0.00012 -0.00012 2.64111 R3 2.02798 0.00000 0.00000 -0.00002 -0.00002 2.02796 R4 4.27088 0.00003 0.00000 0.00141 0.00141 4.27229 R5 2.02956 -0.00001 0.00000 -0.00003 -0.00003 2.02953 R6 2.87028 -0.00001 0.00000 -0.00016 -0.00016 2.87013 R7 2.58901 -0.00007 0.00000 0.00000 0.00000 2.58901 R8 4.27366 0.00001 0.00000 -0.00178 -0.00178 4.27188 R9 2.02951 0.00000 0.00000 0.00002 0.00002 2.02953 R10 2.87004 0.00001 0.00000 0.00013 0.00013 2.87017 R11 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R12 2.00940 -0.00002 0.00000 -0.00003 -0.00003 2.00937 R13 2.59471 0.00002 0.00000 0.00015 0.00015 2.59486 R14 2.79961 -0.00003 0.00000 -0.00008 -0.00008 2.79953 R15 2.00934 0.00001 0.00000 0.00003 0.00003 2.00937 R16 2.79953 0.00000 0.00000 0.00000 0.00000 2.79953 R17 2.03901 0.00000 0.00000 -0.00004 -0.00004 2.03897 R18 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04992 R19 2.94578 0.00000 0.00000 -0.00001 -0.00001 2.94577 R20 2.03894 0.00000 0.00000 0.00004 0.00004 2.03898 R21 2.04990 0.00000 0.00000 0.00003 0.00003 2.04992 R22 2.63712 -0.00001 0.00000 -0.00001 -0.00001 2.63711 R23 2.25101 -0.00006 0.00000 -0.00005 -0.00005 2.25096 R24 2.63717 0.00001 0.00000 -0.00005 -0.00005 2.63712 R25 2.25097 0.00001 0.00000 0.00002 0.00002 2.25099 A1 2.07686 -0.00003 0.00000 -0.00006 -0.00006 2.07679 A2 2.09529 0.00009 0.00000 0.00043 0.00043 2.09572 A3 2.08394 -0.00006 0.00000 -0.00031 -0.00031 2.08362 A4 1.64353 -0.00001 0.00000 0.00047 0.00047 1.64399 A5 2.09542 0.00002 0.00000 0.00000 0.00000 2.09542 A6 2.08759 -0.00002 0.00000 -0.00016 -0.00016 2.08744 A7 1.71370 0.00000 0.00000 0.00014 0.00014 1.71385 A8 1.72178 0.00000 0.00000 -0.00064 -0.00064 1.72113 A9 2.02415 0.00000 0.00000 0.00017 0.00017 2.02432 A10 1.64435 0.00001 0.00000 -0.00043 -0.00043 1.64392 A11 2.09537 -0.00001 0.00000 0.00006 0.00006 2.09543 A12 2.08731 0.00002 0.00000 0.00012 0.00012 2.08743 A13 1.71407 0.00000 0.00000 -0.00021 -0.00021 1.71386 A14 1.72063 -0.00001 0.00000 0.00068 0.00068 1.72131 A15 2.02445 0.00000 0.00000 -0.00019 -0.00019 2.02426 A16 2.07669 0.00003 0.00000 0.00005 0.00005 2.07674 A17 2.08304 0.00005 0.00000 0.00038 0.00038 2.08342 A18 2.09639 -0.00008 0.00000 -0.00044 -0.00044 2.09595 A19 1.58019 0.00001 0.00000 -0.00104 -0.00104 1.57916 A20 1.87472 -0.00002 0.00000 -0.00012 -0.00012 1.87460 A21 1.67983 0.00000 0.00000 0.00145 0.00145 1.68129 A22 2.20950 0.00000 0.00000 0.00008 0.00008 2.20958 A23 2.08958 0.00001 0.00000 0.00010 0.00010 2.08968 A24 1.88524 0.00000 0.00000 -0.00021 -0.00021 1.88503 A25 1.87443 0.00001 0.00000 0.00012 0.00012 1.87455 A26 1.57834 -0.00002 0.00000 0.00115 0.00116 1.57949 A27 1.68248 0.00000 0.00000 -0.00146 -0.00146 1.68102 A28 2.20957 0.00001 0.00000 -0.00005 -0.00005 2.20952 A29 1.88491 -0.00001 0.00000 0.00017 0.00017 1.88508 A30 2.08980 0.00000 0.00000 -0.00015 -0.00015 2.08965 A31 1.94430 0.00000 0.00000 0.00018 0.00018 1.94448 A32 1.84980 -0.00001 0.00000 -0.00006 -0.00006 1.84974 A33 1.96500 0.00001 0.00000 0.00007 0.00007 1.96506 A34 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 A35 1.94925 -0.00001 0.00000 -0.00022 -0.00022 1.94903 A36 1.89400 0.00000 0.00000 0.00004 0.00004 1.89404 A37 1.96505 0.00000 0.00000 -0.00005 -0.00005 1.96500 A38 1.94467 0.00000 0.00000 -0.00025 -0.00025 1.94443 A39 1.84973 0.00000 0.00000 0.00007 0.00007 1.84979 A40 1.94887 0.00001 0.00000 0.00021 0.00021 1.94908 A41 1.89405 0.00000 0.00000 0.00001 0.00001 1.89407 A42 1.85451 0.00000 0.00000 0.00001 0.00001 1.85452 A43 1.86156 0.00001 0.00000 0.00019 0.00019 1.86175 A44 2.28817 0.00000 0.00000 -0.00002 -0.00002 2.28815 A45 2.13328 -0.00001 0.00000 -0.00017 -0.00017 2.13311 A46 1.86183 0.00000 0.00000 -0.00012 -0.00012 1.86171 A47 2.28801 0.00004 0.00000 0.00011 0.00011 2.28812 A48 2.13318 -0.00004 0.00000 0.00000 0.00000 2.13318 A49 1.92326 0.00000 0.00000 0.00004 0.00004 1.92330 D1 -1.17764 0.00000 0.00000 0.00049 0.00049 -1.17715 D2 -2.95710 0.00000 0.00000 0.00004 0.00004 -2.95706 D3 0.60971 -0.00001 0.00000 -0.00001 -0.00001 0.60969 D4 1.71450 -0.00001 0.00000 0.00069 0.00069 1.71519 D5 -0.06496 0.00000 0.00000 0.00024 0.00024 -0.06472 D6 -2.78133 -0.00002 0.00000 0.00018 0.00018 -2.78115 D7 -0.00073 0.00000 0.00000 0.00085 0.00085 0.00012 D8 2.89342 0.00000 0.00000 0.00073 0.00073 2.89414 D9 -2.89452 -0.00001 0.00000 0.00055 0.00055 -2.89397 D10 -0.00037 -0.00002 0.00000 0.00042 0.00042 0.00005 D11 -1.23632 -0.00002 0.00000 -0.00372 -0.00372 -1.24004 D12 1.01315 -0.00002 0.00000 -0.00409 -0.00409 1.00906 D13 2.95266 -0.00003 0.00000 -0.00380 -0.00380 2.94886 D14 0.87884 0.00000 0.00000 -0.00360 -0.00360 0.87524 D15 3.12831 0.00000 0.00000 -0.00397 -0.00397 3.12433 D16 -1.21537 -0.00001 0.00000 -0.00368 -0.00368 -1.21904 D17 2.93833 0.00000 0.00000 -0.00355 -0.00355 2.93478 D18 -1.09538 0.00000 0.00000 -0.00392 -0.00392 -1.09930 D19 0.84413 -0.00001 0.00000 -0.00362 -0.00362 0.84050 D20 -0.57205 0.00002 0.00000 -0.00152 -0.00152 -0.57357 D21 -2.77724 0.00001 0.00000 -0.00156 -0.00156 -2.77880 D22 1.49603 0.00001 0.00000 -0.00149 -0.00149 1.49454 D23 1.17059 0.00000 0.00000 -0.00139 -0.00140 1.16920 D24 -1.03460 0.00000 0.00000 -0.00144 -0.00144 -1.03604 D25 -3.04451 0.00000 0.00000 -0.00137 -0.00137 -3.04588 D26 2.97796 0.00000 0.00000 -0.00153 -0.00153 2.97643 D27 0.77277 0.00000 0.00000 -0.00158 -0.00158 0.77119 D28 -1.23715 0.00000 0.00000 -0.00150 -0.00150 -1.23865 D29 1.17680 0.00000 0.00000 0.00049 0.00048 1.17728 D30 -1.71542 -0.00002 0.00000 0.00049 0.00049 -1.71493 D31 2.95717 0.00001 0.00000 -0.00001 -0.00001 2.95717 D32 0.06496 -0.00001 0.00000 0.00000 0.00000 0.06496 D33 -0.60965 0.00001 0.00000 -0.00008 -0.00008 -0.60973 D34 2.78132 -0.00001 0.00000 -0.00007 -0.00007 2.78125 D35 -1.00594 -0.00002 0.00000 -0.00409 -0.00409 -1.01003 D36 1.24278 -0.00001 0.00000 -0.00364 -0.00364 1.23914 D37 -2.94602 -0.00002 0.00000 -0.00374 -0.00374 -2.94977 D38 -3.12128 -0.00001 0.00000 -0.00403 -0.00403 -3.12531 D39 -0.87256 0.00000 0.00000 -0.00358 -0.00358 -0.87614 D40 1.22182 -0.00001 0.00000 -0.00368 -0.00368 1.21814 D41 1.10229 0.00000 0.00000 -0.00394 -0.00395 1.09834 D42 -2.93218 0.00000 0.00000 -0.00350 -0.00350 -2.93568 D43 -0.83780 0.00000 0.00000 -0.00360 -0.00360 -0.84140 D44 2.78005 0.00000 0.00000 -0.00154 -0.00154 2.77851 D45 -1.49334 0.00000 0.00000 -0.00149 -0.00149 -1.49483 D46 0.57469 0.00001 0.00000 -0.00144 -0.00144 0.57325 D47 1.03720 -0.00001 0.00000 -0.00148 -0.00148 1.03573 D48 3.04700 -0.00001 0.00000 -0.00143 -0.00143 3.04557 D49 -1.16816 0.00000 0.00000 -0.00139 -0.00138 -1.16954 D50 -0.77005 0.00000 0.00000 -0.00155 -0.00155 -0.77160 D51 1.23975 0.00000 0.00000 -0.00150 -0.00150 1.23824 D52 -2.97541 0.00000 0.00000 -0.00146 -0.00146 -2.97687 D53 -0.00396 0.00000 0.00000 0.00449 0.00449 0.00053 D54 -1.81973 0.00000 0.00000 0.00286 0.00286 -1.81687 D55 1.79336 0.00000 0.00000 0.00297 0.00297 1.79633 D56 1.81451 0.00000 0.00000 0.00304 0.00304 1.81755 D57 -0.00126 0.00000 0.00000 0.00141 0.00141 0.00015 D58 -2.67135 0.00000 0.00000 0.00151 0.00151 -2.66984 D59 -1.79856 0.00000 0.00000 0.00299 0.00299 -1.79556 D60 2.66886 0.00001 0.00000 0.00136 0.00136 2.67022 D61 -0.00123 0.00001 0.00000 0.00146 0.00146 0.00023 D62 -1.85901 0.00001 0.00000 -0.00188 -0.00188 -1.86089 D63 1.26213 0.00002 0.00000 -0.00161 -0.00160 1.26052 D64 2.77992 -0.00001 0.00000 -0.00153 -0.00153 2.77839 D65 -0.38212 0.00000 0.00000 -0.00126 -0.00126 -0.38338 D66 0.07168 -0.00001 0.00000 -0.00149 -0.00149 0.07019 D67 -3.09037 0.00000 0.00000 -0.00122 -0.00122 -3.09158 D68 1.86168 0.00001 0.00000 -0.00132 -0.00132 1.86036 D69 -1.26021 0.00002 0.00000 -0.00084 -0.00085 -1.26106 D70 -0.06965 0.00000 0.00000 -0.00092 -0.00092 -0.07057 D71 3.09164 0.00001 0.00000 -0.00045 -0.00045 3.09120 D72 -2.77784 -0.00001 0.00000 -0.00085 -0.00085 -2.77869 D73 0.38346 0.00000 0.00000 -0.00038 -0.00037 0.38308 D74 -0.00186 0.00000 0.00000 0.00208 0.00208 0.00022 D75 2.20108 0.00000 0.00000 0.00188 0.00188 2.20296 D76 -2.04376 0.00000 0.00000 0.00202 0.00202 -2.04174 D77 -2.20455 0.00000 0.00000 0.00196 0.00196 -2.20259 D78 -0.00162 0.00000 0.00000 0.00176 0.00176 0.00014 D79 2.03673 0.00000 0.00000 0.00190 0.00190 2.03863 D80 2.04007 0.00000 0.00000 0.00207 0.00207 2.04215 D81 -2.04017 0.00000 0.00000 0.00187 0.00187 -2.03830 D82 -0.00183 0.00000 0.00000 0.00202 0.00202 0.00019 D83 -0.11798 0.00001 0.00000 0.00090 0.00090 -0.11709 D84 3.04183 0.00000 0.00000 0.00065 0.00065 3.04248 D85 0.11727 0.00000 0.00000 -0.00005 -0.00005 0.11722 D86 -3.04188 -0.00001 0.00000 -0.00047 -0.00047 -3.04234 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010087 0.001800 NO RMS Displacement 0.002866 0.001200 NO Predicted change in Energy=-3.960202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811620 0.740492 -0.167146 2 6 0 -1.506074 0.476415 0.153401 3 6 0 -2.375853 3.059394 0.177960 4 6 0 -3.257668 2.064960 -0.154488 5 1 0 -3.412433 -0.012948 -0.639375 6 1 0 -4.194614 2.309250 -0.617193 7 6 0 -0.675409 1.487460 -1.690235 8 1 0 -1.045772 0.699223 -2.300271 9 6 0 -1.114113 2.788579 -1.678086 10 1 0 -1.889658 3.201686 -2.276841 11 1 0 -2.645329 4.088591 0.031100 12 1 0 -1.098969 -0.503425 -0.012760 13 6 0 -1.305013 2.794417 1.221959 14 1 0 -0.486226 3.491332 1.132027 15 1 0 -1.768611 2.992888 2.182385 16 6 0 -0.807688 1.317108 1.208039 17 1 0 0.265348 1.258766 1.111135 18 1 0 -1.051582 0.862397 2.162233 19 6 0 0.741384 1.477877 -1.257460 20 6 0 0.010148 3.646848 -1.237525 21 8 0 1.063441 2.791121 -0.912363 22 8 0 1.525850 0.586314 -1.164814 23 8 0 0.095229 4.829731 -1.125970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370013 0.000000 3 C 2.384595 2.725600 0.000000 4 C 1.397617 2.384608 1.370043 0.000000 5 H 1.073150 2.121833 3.343923 2.139339 0.000000 6 H 2.139209 3.343852 2.121998 1.073145 2.450490 7 C 2.727848 2.260798 2.975338 3.059425 3.293453 8 H 2.769502 2.506397 3.671669 3.370772 2.977725 9 C 3.059269 2.975581 2.260583 2.727600 3.769582 10 H 3.370208 3.671555 2.506528 2.769112 3.915867 11 H 3.358082 3.789548 1.073979 2.122377 4.226181 12 H 2.122343 1.073979 3.789523 3.358075 2.446494 13 C 2.901393 2.560347 1.518830 2.497915 3.973296 14 H 3.829154 3.329793 2.160440 3.372024 4.896992 15 H 3.417813 3.243199 2.095444 2.922211 4.438416 16 C 2.497871 1.518805 2.560423 2.901408 3.459290 17 H 3.371993 2.160385 3.330017 3.829281 4.267038 18 H 2.922088 2.095460 3.243120 3.417626 3.766810 19 C 3.788978 2.836287 3.778728 4.189706 4.456320 20 C 4.189867 3.779584 2.835789 3.788662 5.046380 21 O 4.447080 3.618857 3.617943 4.446759 5.288741 22 O 4.453398 3.307920 4.810660 5.107759 5.002184 23 O 5.107934 4.811686 3.307654 4.453050 5.999334 6 7 8 9 10 6 H 0.000000 7 C 3.769822 0.000000 8 H 3.916649 1.063312 0.000000 9 C 3.293134 1.373142 2.181100 0.000000 10 H 2.977196 2.181073 2.641026 1.063313 0.000000 11 H 2.446757 3.689100 4.413807 2.637417 2.585388 12 H 4.226050 2.637603 2.584937 3.689286 4.413514 13 C 3.459431 3.253523 4.106477 2.906328 3.570614 14 H 4.267227 3.466476 4.459780 2.963923 3.697823 15 H 3.767026 4.296346 5.087003 3.920886 4.465753 16 C 3.973297 2.906288 3.570253 3.254051 4.106907 17 H 4.897131 2.963949 3.697271 3.467419 4.460647 18 H 4.438157 3.920933 4.465490 4.296759 5.087241 19 C 5.046305 1.481449 2.210812 2.310354 3.306515 20 C 4.455783 2.310388 3.306493 1.481446 2.210793 21 O 5.288333 2.308293 3.278888 2.308264 3.278896 22 O 5.999342 2.435913 2.813406 3.476036 4.443250 23 O 5.001443 3.476069 4.443193 2.435907 2.813327 11 12 13 14 15 11 H 0.000000 12 H 4.845592 0.000000 13 C 2.211216 3.527427 0.000000 14 H 2.496093 4.200485 1.078976 0.000000 15 H 2.568506 4.182258 1.084773 1.730956 0.000000 16 C 3.527496 2.211229 1.558835 2.199174 2.163553 17 H 4.200764 2.495959 2.199213 2.355770 2.879539 18 H 4.182114 2.568717 2.163571 2.879626 2.248006 19 C 4.466098 2.976867 3.473979 3.357182 4.519720 20 C 2.975920 4.467097 2.916393 2.425974 3.909915 21 O 4.040857 4.042194 3.188246 2.659190 4.199844 22 O 5.576279 3.066665 4.311170 4.214624 5.277198 23 O 3.065740 5.577445 3.408219 2.688486 4.218188 16 17 18 19 20 16 C 0.000000 17 H 1.078981 0.000000 18 H 1.084773 1.730959 0.000000 19 C 2.916189 2.425873 3.909967 0.000000 20 C 3.475246 3.359207 4.520929 2.289004 0.000000 21 O 3.189035 2.660753 4.200766 1.395500 1.395503 22 O 3.407329 2.687192 4.217656 1.191157 3.416067 23 O 4.312932 4.217271 5.278939 3.416098 1.191173 21 22 23 21 O 0.000000 22 O 2.266876 0.000000 23 O 2.266935 4.478255 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 -2.298159 -0.697406 -0.654855 2 6 0 -1.373364 -1.362393 0.106382 3 6 0 -1.371630 1.363206 0.107846 4 6 0 -2.297343 0.700211 -0.654066 5 1 0 -2.852822 -1.223191 -1.408214 6 1 0 -2.851491 1.227299 -1.406887 7 6 0 0.385713 -0.686390 -1.142568 8 1 0 0.075759 -1.320066 -1.938190 9 6 0 0.386180 0.686752 -1.142253 10 1 0 0.076529 1.320960 -1.937571 11 1 0 -1.241292 2.423198 -0.005564 12 1 0 -1.244235 -2.422392 -0.008322 13 6 0 -0.940700 0.778790 1.441864 14 1 0 0.011616 1.176366 1.756854 15 1 0 -1.668923 1.123545 2.168202 16 6 0 -0.941860 -0.780044 1.441090 17 1 0 0.009802 -1.179403 1.755815 18 1 0 -1.670726 -1.124460 2.166944 19 6 0 1.437346 -1.144864 -0.205252 20 6 0 1.438325 1.144140 -0.204986 21 8 0 1.967280 -0.000659 0.392566 22 8 0 1.815924 -2.239665 0.072138 23 8 0 1.817889 2.238590 0.072510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022604 0.9009357 0.6866150 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 824.2951725255 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 -0.000022 0.001241 Ang= -0.20 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) = -605.603591240 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000011074 0.000011788 -0.000004858 2 6 0.000023280 -0.000000326 0.000004086 3 6 -0.000012454 0.000003605 0.000000778 4 6 0.000008161 -0.000047656 -0.000009332 5 1 -0.000013853 0.000012770 -0.000002377 6 1 -0.000000374 0.000015566 0.000003697 7 6 0.000003794 0.000005153 0.000008397 8 1 -0.000003507 0.000003736 -0.000000761 9 6 0.000002190 -0.000008758 0.000005042 10 1 0.000000938 -0.000002154 -0.000001131 11 1 0.000002324 0.000000418 -0.000002776 12 1 0.000001220 0.000000506 0.000003644 13 6 0.000000170 -0.000001573 0.000004762 14 1 0.000001226 -0.000000922 -0.000003518 15 1 0.000002094 0.000002441 0.000000187 16 6 0.000000427 0.000006423 -0.000001579 17 1 -0.000001306 0.000001539 -0.000000599 18 1 0.000000479 -0.000000970 0.000000886 19 6 -0.000018863 0.000001552 -0.000014552 20 6 -0.000010088 0.000013100 -0.000003554 21 8 0.000003662 0.000017259 0.000011700 22 8 0.000015955 -0.000018430 0.000000270 23 8 0.000005600 -0.000015065 0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047656 RMS 0.000009776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025058 RMS 0.000005048 Search for a saddle point. Step number 51 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 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 0 0 0 0 0 0 0 Eigenvalues --- -0.07420 0.00045 0.00327 0.00861 0.01006 Eigenvalues --- 0.01555 0.01697 0.01915 0.02273 0.02326 Eigenvalues --- 0.02754 0.03011 0.03139 0.03388 0.03655 Eigenvalues --- 0.03872 0.04429 0.04606 0.04710 0.04851 Eigenvalues --- 0.05109 0.05364 0.05534 0.06040 0.06897 Eigenvalues --- 0.08314 0.09258 0.09822 0.09902 0.10425 Eigenvalues --- 0.10804 0.11587 0.11994 0.13131 0.14542 Eigenvalues --- 0.15409 0.17418 0.19850 0.21052 0.24064 Eigenvalues --- 0.26670 0.27749 0.29030 0.29459 0.29683 Eigenvalues --- 0.29898 0.29980 0.30027 0.30136 0.30297 Eigenvalues --- 0.30367 0.30963 0.31420 0.31781 0.33199 Eigenvalues --- 0.35674 0.36520 0.38252 0.40616 0.44130 Eigenvalues --- 0.66567 0.72516 0.95992 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 R1 1 -0.59734 -0.55814 -0.18151 -0.12810 0.12034 D33 D60 D46 R7 D3 1 -0.11721 -0.11627 0.11422 0.11381 0.11001 RFO step: Lambda0=2.368297891D-09 Lambda=-6.22490858D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103472 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00003 0.00000 0.00011 0.00011 2.58906 R2 2.64111 -0.00002 0.00000 -0.00016 -0.00016 2.64096 R3 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02795 R4 4.27229 0.00000 0.00000 0.00000 0.00000 4.27229 R5 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R6 2.87013 0.00000 0.00000 0.00004 0.00004 2.87017 R7 2.58901 0.00000 0.00000 -0.00004 -0.00004 2.58896 R8 4.27188 0.00000 0.00000 0.00020 0.00020 4.27208 R9 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87017 0.00000 0.00000 -0.00004 -0.00004 2.87013 R11 2.02795 0.00000 0.00000 0.00002 0.00002 2.02797 R12 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.59486 -0.00001 0.00000 -0.00002 -0.00002 2.59484 R14 2.79953 0.00000 0.00000 -0.00005 -0.00005 2.79948 R15 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R16 2.79953 0.00000 0.00000 0.00002 0.00002 2.79954 R17 2.03897 0.00000 0.00000 0.00003 0.00003 2.03900 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94577 0.00000 0.00000 -0.00002 -0.00002 2.94575 R20 2.03898 0.00000 0.00000 -0.00002 -0.00002 2.03895 R21 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R22 2.63711 0.00001 0.00000 0.00004 0.00004 2.63715 R23 2.25096 0.00002 0.00000 0.00000 0.00000 2.25096 R24 2.63712 0.00000 0.00000 0.00003 0.00003 2.63715 R25 2.25099 -0.00001 0.00000 -0.00001 -0.00001 2.25098 A1 2.07679 0.00000 0.00000 -0.00002 -0.00002 2.07677 A2 2.09572 0.00002 0.00000 0.00031 0.00031 2.09602 A3 2.08362 -0.00002 0.00000 -0.00029 -0.00029 2.08333 A4 1.64399 0.00000 0.00000 -0.00011 -0.00011 1.64388 A5 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A6 2.08744 0.00000 0.00000 0.00014 0.00014 2.08758 A7 1.71385 0.00000 0.00000 0.00007 0.00007 1.71391 A8 1.72113 0.00000 0.00000 -0.00010 -0.00010 1.72104 A9 2.02432 0.00000 0.00000 -0.00008 -0.00008 2.02423 A10 1.64392 0.00000 0.00000 0.00008 0.00008 1.64400 A11 2.09543 0.00000 0.00000 0.00003 0.00003 2.09546 A12 2.08743 0.00000 0.00000 -0.00010 -0.00010 2.08733 A13 1.71386 0.00000 0.00000 -0.00008 -0.00008 1.71378 A14 1.72131 0.00000 0.00000 -0.00001 -0.00001 1.72130 A15 2.02426 0.00000 0.00000 0.00007 0.00007 2.02433 A16 2.07674 0.00001 0.00000 0.00007 0.00007 2.07681 A17 2.08342 0.00001 0.00000 0.00029 0.00029 2.08371 A18 2.09595 -0.00002 0.00000 -0.00031 -0.00031 2.09564 A19 1.57916 0.00000 0.00000 0.00045 0.00045 1.57961 A20 1.87460 0.00000 0.00000 -0.00022 -0.00023 1.87437 A21 1.68129 0.00000 0.00000 -0.00020 -0.00020 1.68109 A22 2.20958 0.00000 0.00000 -0.00009 -0.00009 2.20949 A23 2.08968 0.00000 0.00000 -0.00001 -0.00001 2.08967 A24 1.88503 0.00000 0.00000 0.00006 0.00006 1.88509 A25 1.87455 0.00000 0.00000 0.00021 0.00021 1.87476 A26 1.57949 0.00000 0.00000 -0.00050 -0.00050 1.57900 A27 1.68102 0.00000 0.00000 0.00031 0.00031 1.68133 A28 2.20952 0.00000 0.00000 0.00002 0.00002 2.20954 A29 1.88508 0.00000 0.00000 -0.00004 -0.00004 1.88504 A30 2.08965 0.00000 0.00000 0.00005 0.00005 2.08970 A31 1.94448 0.00000 0.00000 -0.00006 -0.00006 1.94442 A32 1.84974 0.00000 0.00000 -0.00003 -0.00003 1.84972 A33 1.96506 0.00000 0.00000 -0.00005 -0.00006 1.96501 A34 1.85452 0.00000 0.00000 0.00007 0.00007 1.85459 A35 1.94903 0.00000 0.00000 0.00004 0.00004 1.94907 A36 1.89404 0.00000 0.00000 0.00004 0.00004 1.89408 A37 1.96500 0.00000 0.00000 0.00005 0.00005 1.96505 A38 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A39 1.84979 0.00000 0.00000 0.00006 0.00006 1.84985 A40 1.94908 0.00000 0.00000 -0.00008 -0.00008 1.94900 A41 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A42 1.85452 0.00000 0.00000 -0.00004 -0.00004 1.85448 A43 1.86175 0.00000 0.00000 -0.00003 -0.00003 1.86172 A44 2.28815 0.00000 0.00000 0.00000 0.00000 2.28816 A45 2.13311 0.00000 0.00000 0.00003 0.00003 2.13314 A46 1.86171 0.00000 0.00000 0.00003 0.00003 1.86174 A47 2.28812 0.00001 0.00000 0.00010 0.00010 2.28822 A48 2.13318 -0.00001 0.00000 -0.00012 -0.00012 2.13305 A49 1.92330 0.00000 0.00000 -0.00002 -0.00002 1.92328 D1 -1.17715 0.00000 0.00000 -0.00001 -0.00001 -1.17716 D2 -2.95706 0.00000 0.00000 -0.00002 -0.00002 -2.95708 D3 0.60969 0.00000 0.00000 -0.00016 -0.00016 0.60953 D4 1.71519 0.00000 0.00000 -0.00011 -0.00011 1.71508 D5 -0.06472 0.00000 0.00000 -0.00012 -0.00012 -0.06484 D6 -2.78115 0.00000 0.00000 -0.00026 -0.00026 -2.78141 D7 0.00012 0.00000 0.00000 -0.00047 -0.00047 -0.00034 D8 2.89414 0.00000 0.00000 -0.00028 -0.00028 2.89386 D9 -2.89397 0.00000 0.00000 -0.00045 -0.00045 -2.89442 D10 0.00005 0.00000 0.00000 -0.00027 -0.00027 -0.00022 D11 -1.24004 0.00000 0.00000 0.00114 0.00114 -1.23890 D12 1.00906 0.00000 0.00000 0.00117 0.00116 1.01022 D13 2.94886 0.00000 0.00000 0.00110 0.00110 2.94996 D14 0.87524 0.00000 0.00000 0.00113 0.00113 0.87636 D15 3.12433 0.00000 0.00000 0.00115 0.00115 3.12549 D16 -1.21904 0.00000 0.00000 0.00109 0.00109 -1.21795 D17 2.93478 0.00000 0.00000 0.00103 0.00103 2.93582 D18 -1.09930 0.00000 0.00000 0.00106 0.00106 -1.09824 D19 0.84050 0.00000 0.00000 0.00100 0.00100 0.84150 D20 -0.57357 0.00000 0.00000 0.00122 0.00122 -0.57235 D21 -2.77880 0.00000 0.00000 0.00128 0.00128 -2.77753 D22 1.49454 0.00000 0.00000 0.00129 0.00129 1.49582 D23 1.16920 0.00000 0.00000 0.00107 0.00107 1.17027 D24 -1.03604 0.00000 0.00000 0.00112 0.00112 -1.03492 D25 -3.04588 0.00000 0.00000 0.00113 0.00113 -3.04475 D26 2.97643 0.00000 0.00000 0.00107 0.00107 2.97750 D27 0.77119 0.00000 0.00000 0.00112 0.00112 0.77232 D28 -1.23865 0.00000 0.00000 0.00113 0.00113 -1.23752 D29 1.17728 0.00000 0.00000 0.00001 0.00001 1.17729 D30 -1.71493 0.00000 0.00000 -0.00026 -0.00026 -1.71519 D31 2.95717 0.00000 0.00000 -0.00003 -0.00003 2.95714 D32 0.06496 0.00000 0.00000 -0.00030 -0.00030 0.06466 D33 -0.60973 0.00000 0.00000 0.00000 0.00000 -0.60973 D34 2.78125 0.00000 0.00000 -0.00028 -0.00028 2.78098 D35 -1.01003 0.00000 0.00000 0.00120 0.00120 -1.00883 D36 1.23914 0.00000 0.00000 0.00107 0.00107 1.24021 D37 -2.94977 0.00000 0.00000 0.00107 0.00107 -2.94869 D38 -3.12531 0.00000 0.00000 0.00116 0.00116 -3.12415 D39 -0.87614 0.00000 0.00000 0.00103 0.00103 -0.87511 D40 1.21814 0.00000 0.00000 0.00104 0.00104 1.21918 D41 1.09834 0.00000 0.00000 0.00111 0.00111 1.09945 D42 -2.93568 0.00000 0.00000 0.00098 0.00098 -2.93470 D43 -0.84140 0.00000 0.00000 0.00099 0.00099 -0.84041 D44 2.77851 0.00000 0.00000 0.00102 0.00102 2.77954 D45 -1.49483 0.00000 0.00000 0.00106 0.00106 -1.49377 D46 0.57325 0.00000 0.00000 0.00106 0.00106 0.57431 D47 1.03573 0.00000 0.00000 0.00096 0.00096 1.03668 D48 3.04557 0.00000 0.00000 0.00099 0.00099 3.04656 D49 -1.16954 0.00000 0.00000 0.00100 0.00100 -1.16854 D50 -0.77160 0.00000 0.00000 0.00104 0.00104 -0.77057 D51 1.23824 0.00000 0.00000 0.00107 0.00107 1.23931 D52 -2.97687 0.00000 0.00000 0.00107 0.00107 -2.97579 D53 0.00053 0.00000 0.00000 -0.00133 -0.00133 -0.00079 D54 -1.81687 0.00000 0.00000 -0.00085 -0.00085 -1.81771 D55 1.79633 0.00000 0.00000 -0.00092 -0.00092 1.79541 D56 1.81755 0.00000 0.00000 -0.00096 -0.00096 1.81659 D57 0.00015 0.00000 0.00000 -0.00048 -0.00048 -0.00033 D58 -2.66984 0.00000 0.00000 -0.00055 -0.00055 -2.67039 D59 -1.79556 0.00000 0.00000 -0.00104 -0.00104 -1.79661 D60 2.67022 0.00000 0.00000 -0.00056 -0.00056 2.66966 D61 0.00023 0.00000 0.00000 -0.00063 -0.00063 -0.00040 D62 -1.86089 0.00000 0.00000 0.00087 0.00087 -1.86002 D63 1.26052 0.00000 0.00000 0.00098 0.00098 1.26150 D64 2.77839 0.00000 0.00000 0.00046 0.00046 2.77885 D65 -0.38338 0.00000 0.00000 0.00057 0.00057 -0.38281 D66 0.07019 0.00000 0.00000 0.00056 0.00056 0.07076 D67 -3.09158 0.00000 0.00000 0.00067 0.00067 -3.09091 D68 1.86036 0.00000 0.00000 0.00081 0.00081 1.86117 D69 -1.26106 0.00000 0.00000 0.00090 0.00090 -1.26016 D70 -0.07057 0.00000 0.00000 0.00047 0.00047 -0.07010 D71 3.09120 0.00000 0.00000 0.00056 0.00056 3.09176 D72 -2.77869 0.00000 0.00000 0.00042 0.00042 -2.77827 D73 0.38308 0.00000 0.00000 0.00050 0.00050 0.38359 D74 0.00022 0.00000 0.00000 -0.00154 -0.00154 -0.00132 D75 2.20296 0.00000 0.00000 -0.00155 -0.00155 2.20141 D76 -2.04174 0.00000 0.00000 -0.00164 -0.00164 -2.04338 D77 -2.20259 0.00000 0.00000 -0.00145 -0.00145 -2.20404 D78 0.00014 0.00000 0.00000 -0.00146 -0.00146 -0.00131 D79 2.03863 0.00000 0.00000 -0.00155 -0.00155 2.03708 D80 2.04215 0.00000 0.00000 -0.00158 -0.00158 2.04056 D81 -2.03830 0.00000 0.00000 -0.00159 -0.00159 -2.03989 D82 0.00019 0.00000 0.00000 -0.00169 -0.00169 -0.00150 D83 -0.11709 0.00000 0.00000 -0.00026 -0.00026 -0.11735 D84 3.04248 0.00000 0.00000 -0.00036 -0.00035 3.04213 D85 0.11722 0.00000 0.00000 -0.00011 -0.00011 0.11711 D86 -3.04234 0.00000 0.00000 -0.00019 -0.00019 -3.04253 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004100 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.994114D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811414 0.740331 -0.166923 2 6 0 -1.505718 0.476745 0.153668 3 6 0 -2.376438 3.059401 0.177763 4 6 0 -3.257785 2.064607 -0.154761 5 1 0 -3.412265 -0.013232 -0.638903 6 1 0 -4.194667 2.308815 -0.617662 7 6 0 -0.675685 1.487330 -1.690505 8 1 0 -1.046738 0.699536 -2.300695 9 6 0 -1.113733 2.788652 -1.677763 10 1 0 -1.889029 3.202448 -2.276363 11 1 0 -2.646153 4.088479 0.030519 12 1 0 -1.098343 -0.503049 -0.012106 13 6 0 -1.305988 2.794913 1.222254 14 1 0 -0.487832 3.492698 1.133123 15 1 0 -1.770392 2.992415 2.182493 16 6 0 -0.807259 1.318092 1.207770 17 1 0 0.265739 1.260877 1.109921 18 1 0 -1.049797 0.863090 2.162174 19 6 0 0.741281 1.476828 -1.258410 20 6 0 0.010941 3.646095 -1.236619 21 8 0 1.063973 2.789682 -0.912344 22 8 0 1.525477 0.584899 -1.166984 23 8 0 0.096596 4.828822 -1.123937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370072 0.000000 3 C 2.384554 2.725591 0.000000 4 C 1.397535 2.384570 1.370021 0.000000 5 H 1.073147 2.122067 3.343793 2.139082 0.000000 6 H 2.139322 3.343932 2.121800 1.073156 2.450409 7 C 2.727755 2.260799 2.975633 3.059248 3.293391 8 H 2.769246 2.506830 3.671487 3.370041 2.977467 9 C 3.059473 2.975350 2.260686 2.727770 3.770017 10 H 3.370839 3.671708 2.506145 2.769362 3.916902 11 H 3.358034 3.789509 1.073978 2.122376 4.226001 12 H 2.122397 1.073979 3.789541 3.358034 2.446840 13 C 2.901281 2.560404 1.518809 2.497805 3.973158 14 H 3.829448 3.330374 2.160391 3.372050 4.897338 15 H 3.416923 3.242650 2.095405 2.921630 4.437334 16 C 2.498045 1.518829 2.560350 2.901526 3.459579 17 H 3.371968 2.160403 3.329371 3.828919 4.267253 18 H 2.922851 2.095524 3.243708 3.418631 3.767656 19 C 3.788854 2.836042 3.779855 4.189994 4.456009 20 C 4.189678 3.778615 2.836241 3.788942 5.046412 21 O 4.446810 3.617924 3.619049 4.447163 5.288460 22 O 4.453414 3.308165 4.812114 5.108201 5.001792 23 O 5.107657 4.810433 3.307744 4.453320 5.999404 6 7 8 9 10 6 H 0.000000 7 C 3.769492 0.000000 8 H 3.915589 1.063312 0.000000 9 C 3.293359 1.373131 2.181040 0.000000 10 H 2.977556 2.181070 2.640950 1.063312 0.000000 11 H 2.446475 3.689261 4.413345 2.637440 2.584568 12 H 4.226168 2.637664 2.585829 3.689165 4.413927 13 C 3.459198 3.254416 4.107187 2.906389 3.570202 14 H 4.267019 3.468380 4.461528 2.964542 3.697592 15 H 3.766336 4.296950 5.087233 3.921007 4.465376 16 C 3.973446 2.906192 3.570615 3.253117 4.106118 17 H 4.896728 2.963098 3.697297 3.465288 4.458660 18 H 4.439349 3.920812 4.465866 4.296160 5.086995 19 C 5.046419 1.481421 2.210781 2.310372 3.306437 20 C 4.456295 2.310353 3.306531 1.481455 2.210831 21 O 5.288797 2.308260 3.278923 2.308305 3.278894 22 O 5.999474 2.435892 2.813313 3.476040 4.443100 23 O 5.002169 3.476059 4.443307 2.435963 2.813518 11 12 13 14 15 11 H 0.000000 12 H 4.845581 0.000000 13 C 2.211242 3.527508 0.000000 14 H 2.495805 4.201221 1.078993 0.000000 15 H 2.568911 4.181648 1.084775 1.731017 0.000000 16 C 3.527392 2.211195 1.558826 2.199207 2.163577 17 H 4.199948 2.496217 2.199139 2.355723 2.880011 18 H 4.182755 2.568304 2.163567 2.879164 2.248042 19 C 4.467300 2.976139 3.475968 3.360637 4.521650 20 C 2.976826 4.466020 2.916311 2.426516 3.910342 21 O 4.042388 4.040807 3.189554 2.662004 4.201517 22 O 5.577776 3.066236 4.313909 4.218910 5.279951 23 O 3.066521 5.576101 3.407146 2.687212 4.217881 16 17 18 19 20 16 C 0.000000 17 H 1.078968 0.000000 18 H 1.084775 1.730925 0.000000 19 C 2.916370 2.425236 3.909607 0.000000 20 C 3.473339 3.355658 4.519078 2.289015 0.000000 21 O 3.187785 2.657815 4.199100 1.395521 1.395519 22 O 3.408619 2.688528 4.218141 1.191158 3.416078 23 O 4.310341 4.212953 5.276341 3.416075 1.191167 21 22 23 21 O 0.000000 22 O 2.266914 0.000000 23 O 2.266866 4.478219 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 -2.297147 -0.701344 -0.653721 2 6 0 -1.371148 -1.363671 0.108478 3 6 0 -1.373999 1.361917 0.105786 4 6 0 -2.298447 0.696189 -0.655240 5 1 0 -2.851240 -1.228934 -1.406232 6 1 0 -2.853237 1.221472 -1.408864 7 6 0 0.386493 -0.686945 -1.142103 8 1 0 0.077024 -1.321392 -1.937300 9 6 0 0.385406 0.686185 -1.142648 10 1 0 0.075208 1.319557 -1.938418 11 1 0 -1.245250 2.421912 -0.009379 12 1 0 -1.240428 -2.423664 -0.004471 13 6 0 -0.942623 0.780334 1.440872 14 1 0 0.008519 1.180675 1.755963 15 1 0 -1.672238 1.124281 2.166199 16 6 0 -0.939988 -0.778489 1.442083 17 1 0 0.012919 -1.175044 1.756543 18 1 0 -1.667354 -1.123755 2.169041 19 6 0 1.438931 -1.143717 -0.204905 20 6 0 1.436790 1.145297 -0.205356 21 8 0 1.967297 0.001404 0.392594 22 8 0 1.819207 -2.237913 0.072555 23 8 0 1.814805 2.240303 0.072031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022776 0.9008939 0.6865943 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 824.2905570863 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000466 -0.000001 -0.000630 Ang= 0.09 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) = -605.603591197 A.U. after 8 cycles NFock= 8 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 0.000011470 -0.000019269 -0.000000598 2 6 -0.000024121 -0.000006284 -0.000019379 3 6 0.000023981 0.000009958 0.000004540 4 6 -0.000021159 0.000070893 0.000003643 5 1 0.000024097 -0.000022820 0.000003666 6 1 -0.000001235 -0.000029755 -0.000004324 7 6 -0.000012970 0.000002470 0.000005908 8 1 -0.000001298 -0.000001950 0.000002731 9 6 -0.000004864 0.000015777 0.000001099 10 1 0.000004029 -0.000002106 -0.000003343 11 1 -0.000003214 -0.000001322 0.000005608 12 1 0.000000247 -0.000000252 -0.000003213 13 6 0.000001675 -0.000001643 -0.000008647 14 1 -0.000002687 -0.000003151 -0.000003645 15 1 0.000007268 0.000003850 0.000002336 16 6 0.000001212 -0.000003290 0.000007152 17 1 -0.000000060 -0.000000691 0.000008189 18 1 -0.000003958 -0.000000182 -0.000003774 19 6 -0.000000355 0.000006857 -0.000010511 20 6 0.000014346 -0.000001278 0.000014127 21 8 -0.000007595 -0.000009898 0.000000554 22 8 0.000007611 -0.000011323 0.000007497 23 8 -0.000012420 0.000005406 -0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070893 RMS 0.000013115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041627 RMS 0.000007547 Search for a saddle point. Step number 52 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07233 0.00064 0.00350 0.00880 0.01016 Eigenvalues --- 0.01545 0.01680 0.01916 0.02257 0.02315 Eigenvalues --- 0.02752 0.02999 0.03121 0.03395 0.03657 Eigenvalues --- 0.03874 0.04427 0.04604 0.04713 0.04846 Eigenvalues --- 0.05101 0.05364 0.05526 0.06033 0.06881 Eigenvalues --- 0.08331 0.09265 0.09827 0.10045 0.10436 Eigenvalues --- 0.10912 0.11586 0.12040 0.13127 0.14539 Eigenvalues --- 0.15406 0.17418 0.19838 0.21051 0.24061 Eigenvalues --- 0.26688 0.27758 0.29030 0.29475 0.29683 Eigenvalues --- 0.29902 0.29981 0.30031 0.30137 0.30299 Eigenvalues --- 0.30369 0.30970 0.31414 0.31774 0.33325 Eigenvalues --- 0.35697 0.36521 0.38350 0.40903 0.44135 Eigenvalues --- 0.66671 0.72516 0.96002 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 R1 1 -0.60001 -0.55735 -0.18003 -0.12720 0.11965 D60 D33 R7 D46 R13 1 -0.11690 -0.11639 0.11372 0.11240 0.11045 RFO step: Lambda0=6.514157269D-12 Lambda=-1.16814708D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087614 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58906 -0.00003 0.00000 -0.00007 -0.00007 2.58899 R2 2.64096 0.00004 0.00000 0.00007 0.00007 2.64103 R3 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27229 -0.00001 0.00000 -0.00011 -0.00011 4.27218 R5 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R6 2.87017 0.00001 0.00000 -0.00002 -0.00002 2.87015 R7 2.58896 0.00002 0.00000 0.00003 0.00003 2.58900 R8 4.27208 0.00000 0.00000 0.00004 0.00004 4.27212 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.87013 0.00000 0.00000 0.00002 0.00002 2.87016 R11 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R12 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.59484 0.00001 0.00000 0.00000 0.00000 2.59484 R14 2.79948 0.00000 0.00000 0.00004 0.00004 2.79952 R15 2.00937 0.00000 0.00000 0.00000 0.00000 2.00936 R16 2.79954 0.00000 0.00000 -0.00003 -0.00003 2.79951 R17 2.03900 0.00000 0.00000 -0.00003 -0.00003 2.03897 R18 2.04993 0.00000 0.00000 0.00000 0.00000 2.04992 R19 2.94575 0.00001 0.00000 0.00000 0.00000 2.94576 R20 2.03895 0.00000 0.00000 0.00002 0.00002 2.03898 R21 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.63715 0.00000 0.00000 0.00001 0.00001 2.63716 R23 2.25096 0.00001 0.00000 0.00002 0.00002 2.25098 R24 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R25 2.25098 0.00000 0.00000 -0.00001 -0.00001 2.25097 A1 2.07677 0.00001 0.00000 0.00000 0.00000 2.07676 A2 2.09602 -0.00004 0.00000 -0.00012 -0.00012 2.09590 A3 2.08333 0.00003 0.00000 0.00013 0.00013 2.08346 A4 1.64388 0.00000 0.00000 0.00007 0.00007 1.64395 A5 2.09542 0.00000 0.00000 0.00002 0.00002 2.09544 A6 2.08758 0.00000 0.00000 -0.00015 -0.00015 2.08742 A7 1.71391 0.00000 0.00000 -0.00004 -0.00004 1.71388 A8 1.72104 0.00000 0.00000 0.00016 0.00016 1.72119 A9 2.02423 0.00000 0.00000 0.00005 0.00005 2.02429 A10 1.64400 0.00000 0.00000 -0.00010 -0.00010 1.64391 A11 2.09546 0.00000 0.00000 -0.00004 -0.00004 2.09542 A12 2.08733 0.00000 0.00000 0.00015 0.00015 2.08748 A13 1.71378 0.00000 0.00000 0.00009 0.00009 1.71387 A14 1.72130 0.00000 0.00000 -0.00013 -0.00013 1.72116 A15 2.02433 0.00000 0.00000 -0.00005 -0.00005 2.02428 A16 2.07681 -0.00001 0.00000 -0.00001 -0.00001 2.07680 A17 2.08371 -0.00002 0.00000 -0.00014 -0.00014 2.08357 A18 2.09564 0.00003 0.00000 0.00012 0.00012 2.09576 A19 1.57961 0.00000 0.00000 -0.00036 -0.00036 1.57925 A20 1.87437 0.00001 0.00000 0.00021 0.00021 1.87458 A21 1.68109 0.00000 0.00000 0.00014 0.00014 1.68124 A22 2.20949 0.00000 0.00000 0.00004 0.00004 2.20953 A23 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 A24 1.88509 0.00000 0.00000 -0.00003 -0.00003 1.88506 A25 1.87476 0.00000 0.00000 -0.00020 -0.00020 1.87456 A26 1.57900 0.00000 0.00000 0.00033 0.00033 1.57933 A27 1.68133 0.00000 0.00000 -0.00017 -0.00017 1.68115 A28 2.20954 0.00000 0.00000 -0.00001 -0.00001 2.20952 A29 1.88504 0.00000 0.00000 0.00004 0.00004 1.88507 A30 2.08970 0.00000 0.00000 -0.00002 -0.00002 2.08968 A31 1.94442 0.00000 0.00000 0.00003 0.00003 1.94445 A32 1.84972 0.00000 0.00000 0.00008 0.00008 1.84980 A33 1.96501 0.00000 0.00000 0.00001 0.00001 1.96502 A34 1.85459 0.00000 0.00000 -0.00007 -0.00007 1.85451 A35 1.94907 0.00000 0.00000 -0.00005 -0.00005 1.94902 A36 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89408 A37 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A38 1.94444 0.00000 0.00000 -0.00002 -0.00002 1.94442 A39 1.84985 0.00000 0.00000 -0.00008 -0.00008 1.84977 A40 1.94900 0.00000 0.00000 0.00004 0.00004 1.94904 A41 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A42 1.85448 0.00000 0.00000 0.00005 0.00005 1.85453 A43 1.86172 0.00000 0.00000 0.00001 0.00001 1.86172 A44 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A45 2.13314 0.00000 0.00000 -0.00001 -0.00001 2.13313 A46 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86172 A47 2.28822 -0.00002 0.00000 -0.00004 -0.00004 2.28818 A48 2.13305 0.00002 0.00000 0.00006 0.00006 2.13311 A49 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 D1 -1.17716 0.00000 0.00000 -0.00007 -0.00007 -1.17723 D2 -2.95708 0.00000 0.00000 -0.00008 -0.00008 -2.95716 D3 0.60953 0.00000 0.00000 0.00012 0.00012 0.60965 D4 1.71508 0.00001 0.00000 -0.00002 -0.00002 1.71507 D5 -0.06484 0.00000 0.00000 -0.00002 -0.00002 -0.06486 D6 -2.78141 0.00000 0.00000 0.00017 0.00017 -2.78123 D7 -0.00034 0.00000 0.00000 0.00042 0.00042 0.00008 D8 2.89386 0.00000 0.00000 0.00027 0.00027 2.89413 D9 -2.89442 0.00001 0.00000 0.00040 0.00040 -2.89402 D10 -0.00022 0.00001 0.00000 0.00025 0.00025 0.00003 D11 -1.23890 0.00000 0.00000 -0.00082 -0.00082 -1.23972 D12 1.01022 0.00001 0.00000 -0.00086 -0.00086 1.00936 D13 2.94996 0.00000 0.00000 -0.00079 -0.00079 2.94917 D14 0.87636 0.00000 0.00000 -0.00078 -0.00078 0.87558 D15 3.12549 0.00000 0.00000 -0.00083 -0.00083 3.12466 D16 -1.21795 0.00000 0.00000 -0.00076 -0.00076 -1.21871 D17 2.93582 0.00000 0.00000 -0.00070 -0.00070 2.93512 D18 -1.09824 0.00000 0.00000 -0.00075 -0.00075 -1.09899 D19 0.84150 0.00000 0.00000 -0.00068 -0.00068 0.84082 D20 -0.57235 0.00000 0.00000 -0.00121 -0.00121 -0.57355 D21 -2.77753 0.00000 0.00000 -0.00125 -0.00125 -2.77877 D22 1.49582 0.00000 0.00000 -0.00126 -0.00126 1.49457 D23 1.17027 0.00000 0.00000 -0.00107 -0.00107 1.16920 D24 -1.03492 0.00000 0.00000 -0.00111 -0.00111 -1.03603 D25 -3.04475 0.00000 0.00000 -0.00112 -0.00112 -3.04587 D26 2.97750 0.00000 0.00000 -0.00101 -0.00101 2.97648 D27 0.77232 0.00000 0.00000 -0.00106 -0.00106 0.77126 D28 -1.23752 0.00000 0.00000 -0.00107 -0.00107 -1.23858 D29 1.17729 0.00000 0.00000 -0.00007 -0.00007 1.17722 D30 -1.71519 0.00000 0.00000 0.00011 0.00011 -1.71507 D31 2.95714 0.00000 0.00000 -0.00004 -0.00004 2.95711 D32 0.06466 0.00001 0.00000 0.00015 0.00015 0.06481 D33 -0.60973 0.00000 0.00000 0.00011 0.00011 -0.60962 D34 2.78098 0.00001 0.00000 0.00030 0.00030 2.78127 D35 -1.00883 0.00000 0.00000 -0.00088 -0.00088 -1.00971 D36 1.24021 0.00000 0.00000 -0.00082 -0.00082 1.23939 D37 -2.94869 0.00000 0.00000 -0.00081 -0.00081 -2.94950 D38 -3.12415 0.00000 0.00000 -0.00084 -0.00084 -3.12498 D39 -0.87511 0.00000 0.00000 -0.00077 -0.00077 -0.87588 D40 1.21918 0.00000 0.00000 -0.00076 -0.00076 1.21841 D41 1.09945 0.00000 0.00000 -0.00077 -0.00077 1.09868 D42 -2.93470 0.00000 0.00000 -0.00071 -0.00071 -2.93540 D43 -0.84041 0.00000 0.00000 -0.00070 -0.00070 -0.84111 D44 2.77954 0.00000 0.00000 -0.00122 -0.00122 2.77832 D45 -1.49377 0.00000 0.00000 -0.00124 -0.00124 -1.49501 D46 0.57431 0.00000 0.00000 -0.00119 -0.00119 0.57312 D47 1.03668 0.00000 0.00000 -0.00106 -0.00106 1.03562 D48 3.04656 0.00000 0.00000 -0.00109 -0.00109 3.04547 D49 -1.16854 0.00000 0.00000 -0.00104 -0.00104 -1.16958 D50 -0.77057 0.00000 0.00000 -0.00108 -0.00108 -0.77164 D51 1.23931 0.00000 0.00000 -0.00110 -0.00110 1.23821 D52 -2.97579 0.00000 0.00000 -0.00105 -0.00105 -2.97684 D53 -0.00079 0.00000 0.00000 0.00101 0.00101 0.00021 D54 -1.81771 0.00000 0.00000 0.00074 0.00074 -1.81697 D55 1.79541 0.00000 0.00000 0.00074 0.00074 1.79616 D56 1.81659 0.00000 0.00000 0.00072 0.00072 1.81731 D57 -0.00033 0.00000 0.00000 0.00045 0.00045 0.00012 D58 -2.67039 0.00000 0.00000 0.00046 0.00046 -2.66993 D59 -1.79661 0.00000 0.00000 0.00077 0.00077 -1.79583 D60 2.66966 0.00000 0.00000 0.00050 0.00050 2.67017 D61 -0.00040 0.00000 0.00000 0.00051 0.00051 0.00011 D62 -1.86002 0.00000 0.00000 -0.00067 -0.00067 -1.86069 D63 1.26150 -0.00001 0.00000 -0.00079 -0.00079 1.26070 D64 2.77885 0.00000 0.00000 -0.00034 -0.00034 2.77851 D65 -0.38281 0.00000 0.00000 -0.00046 -0.00046 -0.38328 D66 0.07076 0.00000 0.00000 -0.00040 -0.00040 0.07036 D67 -3.09091 0.00000 0.00000 -0.00052 -0.00052 -3.09143 D68 1.86117 0.00000 0.00000 -0.00072 -0.00072 1.86045 D69 -1.26016 0.00000 0.00000 -0.00081 -0.00081 -1.26097 D70 -0.07010 0.00000 0.00000 -0.00045 -0.00045 -0.07055 D71 3.09176 0.00000 0.00000 -0.00053 -0.00053 3.09122 D72 -2.77827 0.00000 0.00000 -0.00044 -0.00044 -2.77871 D73 0.38359 0.00000 0.00000 -0.00053 -0.00053 0.38306 D74 -0.00132 0.00000 0.00000 0.00161 0.00161 0.00029 D75 2.20141 0.00000 0.00000 0.00162 0.00162 2.20303 D76 -2.04338 0.00000 0.00000 0.00171 0.00171 -2.04167 D77 -2.20404 0.00000 0.00000 0.00159 0.00159 -2.20246 D78 -0.00131 0.00000 0.00000 0.00160 0.00160 0.00028 D79 2.03708 0.00000 0.00000 0.00169 0.00169 2.03877 D80 2.04056 0.00000 0.00000 0.00171 0.00171 2.04227 D81 -2.03989 0.00000 0.00000 0.00172 0.00172 -2.03818 D82 -0.00150 0.00000 0.00000 0.00181 0.00181 0.00031 D83 -0.11735 0.00000 0.00000 0.00011 0.00011 -0.11724 D84 3.04213 0.00000 0.00000 0.00022 0.00022 3.04234 D85 0.11711 0.00000 0.00000 0.00019 0.00019 0.11731 D86 -3.04253 0.00000 0.00000 0.00027 0.00027 -3.04226 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003337 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-5.840357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811531 0.740392 -0.167175 2 6 0 -1.505939 0.476475 0.153412 3 6 0 -2.376072 3.059340 0.178011 4 6 0 -3.257699 2.064771 -0.154512 5 1 0 -3.412379 -0.012983 -0.639462 6 1 0 -4.194639 2.309127 -0.617208 7 6 0 -0.675471 1.487468 -1.690272 8 1 0 -1.046007 0.699351 -2.300360 9 6 0 -1.114026 2.788623 -1.677991 10 1 0 -1.889557 3.201866 -2.276663 11 1 0 -2.645687 4.088492 0.031089 12 1 0 -1.098705 -0.503327 -0.012651 13 6 0 -1.305157 2.794554 1.221969 14 1 0 -0.486450 3.491547 1.131907 15 1 0 -1.768676 2.993046 2.182429 16 6 0 -0.807682 1.317303 1.208045 17 1 0 0.265361 1.259111 1.111147 18 1 0 -1.051535 0.862560 2.162237 19 6 0 0.741366 1.477661 -1.257665 20 6 0 0.010328 3.646712 -1.237346 21 8 0 1.063552 2.790831 -0.912299 22 8 0 1.525773 0.586000 -1.165304 23 8 0 0.095603 4.829553 -1.125627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370036 0.000000 3 C 2.384597 2.725606 0.000000 4 C 1.397572 2.384568 1.370039 0.000000 5 H 1.073148 2.121964 3.343855 2.139197 0.000000 6 H 2.139264 3.343887 2.121882 1.073152 2.450433 7 C 2.727765 2.260742 2.975451 3.059369 3.293360 8 H 2.769339 2.506433 3.671641 3.370551 2.977535 9 C 3.059304 2.975510 2.260706 2.727689 3.769611 10 H 3.370287 3.671537 2.506479 2.769173 3.915950 11 H 3.358063 3.789545 1.073979 2.122370 4.226057 12 H 2.122378 1.073978 3.789540 3.358051 2.446715 13 C 2.901459 2.560394 1.518821 2.497940 3.973358 14 H 3.829161 3.329785 2.160414 3.372000 4.896993 15 H 3.417987 3.243312 2.095475 2.922359 4.438586 16 C 2.497892 1.518817 2.560373 2.901354 3.459391 17 H 3.372008 2.160388 3.329975 3.829221 4.267156 18 H 2.922101 2.095453 3.243053 3.417572 3.766919 19 C 3.788907 2.836175 3.779060 4.189769 4.456208 20 C 4.189851 3.779374 2.836044 3.788808 5.046360 21 O 4.446997 3.618600 3.618271 4.446865 5.288645 22 O 4.453348 3.307912 4.811060 5.107844 5.002063 23 O 5.107965 4.811462 3.307915 4.453282 5.999371 6 7 8 9 10 6 H 0.000000 7 C 3.769766 0.000000 8 H 3.916409 1.063312 0.000000 9 C 3.293229 1.373130 2.181061 0.000000 10 H 2.977277 2.181059 2.640969 1.063310 0.000000 11 H 2.446566 3.689195 4.413718 2.637536 2.585258 12 H 4.226133 2.637575 2.585116 3.689245 4.413576 13 C 3.459382 3.253633 4.106560 2.906258 3.570414 14 H 4.267106 3.466520 4.459812 2.963694 3.697429 15 H 3.767096 4.296473 5.087110 3.920867 4.465616 16 C 3.973253 2.906317 3.570374 3.253895 4.106729 17 H 4.897075 2.963994 3.697486 3.467190 4.460407 18 H 4.438128 3.920939 4.465584 4.296624 5.087089 19 C 5.046352 1.481443 2.210811 2.310362 3.306508 20 C 4.455946 2.310367 3.306475 1.481437 2.210799 21 O 5.288449 2.308289 3.278908 2.308275 3.278916 22 O 5.999391 2.435922 2.813407 3.476052 4.443237 23 O 5.001722 3.476048 4.443179 2.435919 2.813381 11 12 13 14 15 11 H 0.000000 12 H 4.845602 0.000000 13 C 2.211219 3.527453 0.000000 14 H 2.496086 4.200463 1.078977 0.000000 15 H 2.568543 4.182327 1.084773 1.730954 0.000000 16 C 3.527460 2.211218 1.558828 2.199165 2.163574 17 H 4.200728 2.495953 2.199180 2.355721 2.879494 18 H 4.182075 2.568659 2.163568 2.879665 2.248037 19 C 4.466480 2.976614 3.474341 3.357577 4.520061 20 C 2.976325 4.466839 2.916317 2.425742 3.909859 21 O 4.041331 4.041806 3.188400 2.659378 4.199970 22 O 5.576727 3.066452 4.311722 4.215261 5.277744 23 O 3.066241 5.577158 3.408014 2.688030 4.218001 16 17 18 19 20 16 C 0.000000 17 H 1.078979 0.000000 18 H 1.084776 1.730970 0.000000 19 C 2.916331 2.426029 3.910060 0.000000 20 C 3.474942 3.358735 4.520644 2.289020 0.000000 21 O 3.188834 2.660378 4.200547 1.395527 1.395517 22 O 3.407727 2.687740 4.218001 1.191170 3.416098 23 O 4.312522 4.216638 5.278542 3.416083 1.191162 21 22 23 21 O 0.000000 22 O 2.266923 0.000000 23 O 2.266896 4.478248 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 -2.297935 -0.698208 -0.654662 2 6 0 -1.372897 -1.362618 0.106825 3 6 0 -1.372206 1.362988 0.107440 4 6 0 -2.297602 0.699364 -0.654303 5 1 0 -2.852455 -1.224264 -1.407935 6 1 0 -2.851866 1.226169 -1.407246 7 6 0 0.385837 -0.686497 -1.142441 8 1 0 0.075947 -1.320297 -1.937990 9 6 0 0.386046 0.686633 -1.142315 10 1 0 0.076249 1.320672 -1.937706 11 1 0 -1.242244 2.422982 -0.006374 12 1 0 -1.243418 -2.422620 -0.007450 13 6 0 -0.940986 0.779198 1.441627 14 1 0 0.011237 1.177197 1.756365 15 1 0 -1.669233 1.123960 2.167939 16 6 0 -0.941605 -0.779631 1.441335 17 1 0 0.010207 -1.178524 1.756192 18 1 0 -1.670354 -1.124077 2.167296 19 6 0 1.437628 -1.144680 -0.205170 20 6 0 1.438072 1.144340 -0.205085 21 8 0 1.967259 -0.000289 0.392623 22 8 0 1.816517 -2.239387 0.072220 23 8 0 1.817452 2.238861 0.072333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022647 0.9009118 0.6866022 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 824.2920567318 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 0.000001 0.000518 Ang= -0.07 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) = -605.603591250 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000000509 -0.000005574 -0.000004633 2 6 -0.000003046 -0.000003665 -0.000001656 3 6 0.000004384 0.000000548 0.000001594 4 6 -0.000004938 0.000026841 -0.000000725 5 1 0.000005572 -0.000006830 0.000002634 6 1 -0.000000827 -0.000008135 0.000000906 7 6 -0.000000369 -0.000003160 0.000002064 8 1 -0.000000426 0.000001204 0.000000230 9 6 -0.000002360 0.000002031 0.000000732 10 1 0.000001907 -0.000001101 -0.000003896 11 1 0.000000600 0.000000074 -0.000000099 12 1 0.000000113 -0.000000083 -0.000001106 13 6 0.000000189 -0.000001317 -0.000000699 14 1 -0.000001353 -0.000000586 0.000001515 15 1 0.000000086 -0.000000473 -0.000000105 16 6 0.000000239 0.000000425 0.000002138 17 1 0.000000523 0.000000918 -0.000000445 18 1 0.000002510 -0.000000214 -0.000000587 19 6 0.000002771 0.000000137 0.000002905 20 6 0.000003304 -0.000005811 0.000001448 21 8 -0.000001513 -0.000010506 -0.000001523 22 8 -0.000002951 0.000005085 -0.000000815 23 8 -0.000003907 0.000010193 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026841 RMS 0.000004501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014747 RMS 0.000002352 Search for a saddle point. Step number 53 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 53 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07213 -0.00089 0.00214 0.00856 0.01030 Eigenvalues --- 0.01555 0.01674 0.01916 0.02258 0.02303 Eigenvalues --- 0.02759 0.03018 0.03149 0.03399 0.03653 Eigenvalues --- 0.03887 0.04429 0.04604 0.04719 0.04886 Eigenvalues --- 0.05099 0.05372 0.05510 0.06036 0.06874 Eigenvalues --- 0.08381 0.09269 0.09832 0.10196 0.10445 Eigenvalues --- 0.11199 0.11596 0.12084 0.13127 0.14534 Eigenvalues --- 0.15402 0.17417 0.19858 0.21052 0.24062 Eigenvalues --- 0.26701 0.27767 0.29031 0.29493 0.29683 Eigenvalues --- 0.29903 0.29983 0.30035 0.30139 0.30302 Eigenvalues --- 0.30370 0.30976 0.31454 0.31784 0.33389 Eigenvalues --- 0.35704 0.36518 0.38415 0.41195 0.44141 Eigenvalues --- 0.66769 0.72473 0.96037 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 R1 1 -0.60779 -0.54748 -0.18238 -0.12902 0.11987 D33 D60 D46 R7 R13 1 -0.11769 -0.11725 0.11427 0.11367 0.11056 RFO step: Lambda0=1.307551914D-10 Lambda=-8.90112132D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10601062 RMS(Int)= 0.00376854 Iteration 2 RMS(Cart)= 0.00480850 RMS(Int)= 0.00140422 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00140422 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.00000 0.00000 0.00607 0.00573 2.59472 R2 2.64103 0.00001 0.00000 0.01424 0.01396 2.65499 R3 2.02796 0.00000 0.00000 0.00053 0.00053 2.02848 R4 4.27218 0.00000 0.00000 -0.11418 -0.11449 4.15769 R5 2.02952 0.00000 0.00000 0.00020 0.00020 2.02972 R6 2.87015 0.00000 0.00000 0.00634 0.00695 2.87710 R7 2.58900 0.00000 0.00000 -0.00388 -0.00381 2.58519 R8 4.27212 0.00000 0.00000 0.07426 0.07408 4.34619 R9 2.02953 0.00000 0.00000 -0.00036 -0.00036 2.02917 R10 2.87016 0.00000 0.00000 -0.00434 -0.00406 2.86609 R11 2.02796 0.00000 0.00000 -0.00256 -0.00256 2.02540 R12 2.00937 0.00000 0.00000 -0.00121 -0.00121 2.00815 R13 2.59484 0.00000 0.00000 0.00179 0.00080 2.59564 R14 2.79952 0.00000 0.00000 0.00499 0.00499 2.80451 R15 2.00936 0.00000 0.00000 0.00005 0.00005 2.00941 R16 2.79951 0.00000 0.00000 -0.00639 -0.00641 2.79310 R17 2.03897 0.00000 0.00000 -0.00125 -0.00125 2.03772 R18 2.04992 0.00000 0.00000 0.00038 0.00038 2.05030 R19 2.94576 0.00000 0.00000 -0.00095 0.00020 2.94596 R20 2.03898 0.00000 0.00000 -0.00053 -0.00053 2.03844 R21 2.04993 0.00000 0.00000 -0.00145 -0.00145 2.04848 R22 2.63716 -0.00001 0.00000 -0.01306 -0.01302 2.62414 R23 2.25098 -0.00001 0.00000 -0.00255 -0.00255 2.24844 R24 2.63715 0.00000 0.00000 0.00900 0.00903 2.64618 R25 2.25097 0.00001 0.00000 0.00328 0.00328 2.25425 A1 2.07676 0.00000 0.00000 -0.00124 -0.00175 2.07501 A2 2.09590 -0.00001 0.00000 -0.02575 -0.02546 2.07044 A3 2.08346 0.00001 0.00000 0.02555 0.02548 2.10894 A4 1.64395 0.00000 0.00000 -0.01546 -0.01627 1.62768 A5 2.09544 0.00000 0.00000 0.00463 0.00410 2.09955 A6 2.08742 0.00000 0.00000 -0.00668 -0.00618 2.08124 A7 1.71388 0.00000 0.00000 -0.01556 -0.01325 1.70063 A8 1.72119 0.00000 0.00000 0.04798 0.04590 1.76709 A9 2.02429 0.00000 0.00000 -0.00458 -0.00441 2.01988 A10 1.64391 0.00000 0.00000 0.01698 0.01612 1.66003 A11 2.09542 0.00000 0.00000 -0.00491 -0.00574 2.08969 A12 2.08748 0.00000 0.00000 0.00417 0.00464 2.09212 A13 1.71387 0.00000 0.00000 0.01802 0.02021 1.73408 A14 1.72116 0.00000 0.00000 -0.04316 -0.04506 1.67610 A15 2.02428 0.00000 0.00000 0.00377 0.00436 2.02864 A16 2.07680 0.00000 0.00000 -0.00365 -0.00364 2.07316 A17 2.08357 -0.00001 0.00000 -0.01941 -0.01976 2.06380 A18 2.09576 0.00001 0.00000 0.02574 0.02577 2.12152 A19 1.57925 0.00000 0.00000 0.05632 0.05890 1.63814 A20 1.87458 0.00000 0.00000 0.01407 0.00735 1.88194 A21 1.68124 0.00000 0.00000 -0.06703 -0.06406 1.61717 A22 2.20953 0.00000 0.00000 -0.00921 -0.00910 2.20043 A23 2.08969 0.00000 0.00000 0.00086 0.00137 2.09106 A24 1.88506 0.00000 0.00000 0.00168 0.00137 1.88643 A25 1.87456 0.00000 0.00000 -0.01051 -0.01681 1.85775 A26 1.57933 0.00000 0.00000 -0.04052 -0.03816 1.54116 A27 1.68115 0.00000 0.00000 0.05635 0.05917 1.74033 A28 2.20952 0.00000 0.00000 0.00340 0.00396 2.21348 A29 1.88507 0.00000 0.00000 -0.00263 -0.00274 1.88233 A30 2.08968 0.00000 0.00000 0.00091 0.00085 2.09053 A31 1.94445 0.00000 0.00000 -0.01160 -0.01135 1.93311 A32 1.84980 0.00000 0.00000 0.01077 0.01102 1.86082 A33 1.96502 0.00000 0.00000 -0.00130 -0.00206 1.96296 A34 1.85451 0.00000 0.00000 -0.00509 -0.00518 1.84933 A35 1.94902 0.00000 0.00000 0.00422 0.00377 1.95279 A36 1.89408 0.00000 0.00000 0.00359 0.00444 1.89852 A37 1.96505 0.00000 0.00000 0.00297 0.00263 1.96768 A38 1.94442 0.00000 0.00000 0.01297 0.01320 1.95762 A39 1.84977 0.00000 0.00000 -0.00976 -0.00970 1.84007 A40 1.94904 0.00000 0.00000 -0.00882 -0.00952 1.93952 A41 1.89407 0.00000 0.00000 0.00111 0.00202 1.89609 A42 1.85453 0.00000 0.00000 0.00104 0.00100 1.85553 A43 1.86172 0.00000 0.00000 -0.00294 -0.00344 1.85829 A44 2.28816 0.00000 0.00000 -0.00333 -0.00306 2.28510 A45 2.13313 0.00000 0.00000 0.00622 0.00643 2.13956 A46 1.86172 0.00000 0.00000 0.00090 0.00048 1.86220 A47 2.28818 0.00000 0.00000 -0.00160 -0.00137 2.28681 A48 2.13311 0.00001 0.00000 0.00073 0.00090 2.13402 A49 1.92328 0.00000 0.00000 0.00142 0.00144 1.92471 D1 -1.17723 0.00000 0.00000 -0.02800 -0.02482 -1.20205 D2 -2.95716 0.00000 0.00000 -0.00129 -0.00020 -2.95735 D3 0.60965 0.00000 0.00000 0.01744 0.01774 0.62740 D4 1.71507 0.00000 0.00000 -0.03081 -0.02874 1.68633 D5 -0.06486 0.00000 0.00000 -0.00410 -0.00411 -0.06897 D6 -2.78123 0.00000 0.00000 0.01463 0.01382 -2.76741 D7 0.00008 0.00000 0.00000 -0.02730 -0.02728 -0.02721 D8 2.89413 0.00000 0.00000 -0.01153 -0.01287 2.88126 D9 -2.89402 0.00000 0.00000 -0.01710 -0.01581 -2.90983 D10 0.00003 0.00000 0.00000 -0.00134 -0.00139 -0.00136 D11 -1.23972 0.00000 0.00000 0.14528 0.14451 -1.09521 D12 1.00936 0.00000 0.00000 0.16209 0.16286 1.17222 D13 2.94917 0.00000 0.00000 0.14187 0.14220 3.09137 D14 0.87558 0.00000 0.00000 0.14404 0.14334 1.01892 D15 3.12466 0.00000 0.00000 0.16085 0.16169 -2.99683 D16 -1.21871 0.00000 0.00000 0.14063 0.14104 -1.07768 D17 2.93512 0.00000 0.00000 0.14710 0.14657 3.08169 D18 -1.09899 0.00000 0.00000 0.16392 0.16492 -0.93407 D19 0.84082 0.00000 0.00000 0.14370 0.14427 0.98509 D20 -0.57355 0.00000 0.00000 0.00558 0.00528 -0.56827 D21 -2.77877 0.00000 0.00000 0.00462 0.00528 -2.77349 D22 1.49457 0.00000 0.00000 0.00244 0.00308 1.49764 D23 1.16920 0.00000 0.00000 0.01463 0.01206 1.18126 D24 -1.03603 0.00000 0.00000 0.01366 0.01206 -1.02396 D25 -3.04587 0.00000 0.00000 0.01148 0.00986 -3.03601 D26 2.97648 0.00000 0.00000 0.02136 0.02037 2.99686 D27 0.77126 0.00000 0.00000 0.02039 0.02038 0.79164 D28 -1.23858 0.00000 0.00000 0.01821 0.01817 -1.22041 D29 1.17722 0.00000 0.00000 -0.03161 -0.03474 1.14248 D30 -1.71507 0.00000 0.00000 -0.04092 -0.04289 -1.75796 D31 2.95711 0.00000 0.00000 -0.00115 -0.00245 2.95466 D32 0.06481 0.00000 0.00000 -0.01046 -0.01060 0.05421 D33 -0.60962 0.00000 0.00000 0.00779 0.00735 -0.60227 D34 2.78127 0.00000 0.00000 -0.00152 -0.00080 2.78047 D35 -1.00971 0.00000 0.00000 0.15842 0.15701 -0.85270 D36 1.23939 0.00000 0.00000 0.14273 0.14290 1.38229 D37 -2.94950 0.00000 0.00000 0.14242 0.14188 -2.80762 D38 -3.12498 0.00000 0.00000 0.15673 0.15540 -2.96959 D39 -0.87588 0.00000 0.00000 0.14104 0.14129 -0.73459 D40 1.21841 0.00000 0.00000 0.14073 0.14026 1.35867 D41 1.09868 0.00000 0.00000 0.15886 0.15723 1.25591 D42 -2.93540 0.00000 0.00000 0.14317 0.14312 -2.79228 D43 -0.84111 0.00000 0.00000 0.14286 0.14209 -0.69902 D44 2.77832 0.00000 0.00000 0.01200 0.01132 2.78964 D45 -1.49501 0.00000 0.00000 0.00628 0.00568 -1.48934 D46 0.57312 0.00000 0.00000 0.01670 0.01693 0.59005 D47 1.03562 0.00000 0.00000 0.01698 0.01844 1.05406 D48 3.04547 0.00000 0.00000 0.01126 0.01279 3.05827 D49 -1.16958 0.00000 0.00000 0.02168 0.02405 -1.14554 D50 -0.77164 0.00000 0.00000 0.01853 0.01839 -0.75325 D51 1.23821 0.00000 0.00000 0.01280 0.01274 1.25096 D52 -2.97684 0.00000 0.00000 0.02322 0.02400 -2.95285 D53 0.00021 0.00000 0.00000 -0.17826 -0.17811 -0.17789 D54 -1.81697 0.00000 0.00000 -0.11658 -0.11510 -1.93207 D55 1.79616 0.00000 0.00000 -0.12025 -0.11963 1.67652 D56 1.81731 0.00000 0.00000 -0.09528 -0.09683 1.72048 D57 0.00012 0.00000 0.00000 -0.03359 -0.03382 -0.03370 D58 -2.66993 0.00000 0.00000 -0.03727 -0.03836 -2.70829 D59 -1.79583 0.00000 0.00000 -0.10932 -0.10975 -1.90558 D60 2.67017 0.00000 0.00000 -0.04763 -0.04674 2.62343 D61 0.00011 0.00000 0.00000 -0.05131 -0.05127 -0.05116 D62 -1.86069 0.00000 0.00000 0.06009 0.06470 -1.79599 D63 1.26070 0.00000 0.00000 0.05728 0.06123 1.32194 D64 2.77851 0.00000 0.00000 0.03346 0.03346 2.81198 D65 -0.38328 0.00000 0.00000 0.03064 0.03000 -0.35328 D66 0.07036 0.00000 0.00000 0.04959 0.04876 0.11912 D67 -3.09143 0.00000 0.00000 0.04678 0.04529 -3.04613 D68 1.86045 0.00000 0.00000 0.04558 0.04104 1.90149 D69 -1.26097 0.00000 0.00000 0.04403 0.04021 -1.22076 D70 -0.07055 0.00000 0.00000 0.03563 0.03641 -0.03413 D71 3.09122 0.00000 0.00000 0.03408 0.03558 3.12680 D72 -2.77871 0.00000 0.00000 0.03137 0.03117 -2.74754 D73 0.38306 0.00000 0.00000 0.02982 0.03033 0.41339 D74 0.00029 0.00000 0.00000 -0.01819 -0.01825 -0.01796 D75 2.20303 0.00000 0.00000 -0.00549 -0.00610 2.19692 D76 -2.04167 0.00000 0.00000 -0.00862 -0.00912 -2.05079 D77 -2.20246 0.00000 0.00000 -0.00496 -0.00441 -2.20687 D78 0.00028 0.00000 0.00000 0.00774 0.00773 0.00802 D79 2.03877 0.00000 0.00000 0.00461 0.00472 2.04348 D80 2.04227 0.00000 0.00000 -0.00339 -0.00300 2.03927 D81 -2.03818 0.00000 0.00000 0.00931 0.00914 -2.02903 D82 0.00031 0.00000 0.00000 0.00618 0.00613 0.00644 D83 -0.11724 0.00000 0.00000 -0.02686 -0.02542 -0.14266 D84 3.04234 0.00000 0.00000 -0.02423 -0.02219 3.02015 D85 0.11731 0.00000 0.00000 -0.00327 -0.00466 0.11265 D86 -3.04226 0.00000 0.00000 -0.00192 -0.00395 -3.04620 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.352703 0.001800 NO RMS Displacement 0.106003 0.001200 NO Predicted change in Energy=-2.495290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756246 0.714784 -0.165387 2 6 0 -1.430439 0.532267 0.141598 3 6 0 -2.458804 3.057919 0.177490 4 6 0 -3.280391 2.018309 -0.162657 5 1 0 -3.294180 -0.093547 -0.623068 6 1 0 -4.230329 2.184048 -0.630520 7 6 0 -0.739139 1.496146 -1.711435 8 1 0 -1.190707 0.770097 -2.342471 9 6 0 -1.071842 2.827018 -1.642563 10 1 0 -1.804394 3.331778 -2.225026 11 1 0 -2.785955 4.068545 0.020548 12 1 0 -0.964244 -0.422450 -0.015982 13 6 0 -1.381120 2.857260 1.225642 14 1 0 -0.616592 3.612531 1.137193 15 1 0 -1.851591 3.020483 2.189582 16 6 0 -0.782434 1.418157 1.196718 17 1 0 0.291662 1.445753 1.101091 18 1 0 -0.991422 0.936872 2.145276 19 6 0 0.689002 1.358071 -1.332161 20 6 0 0.110546 3.564710 -1.150239 21 8 0 1.104489 2.610627 -0.899977 22 8 0 1.408615 0.410543 -1.336863 23 8 0 0.280284 4.728552 -0.951078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373068 0.000000 3 C 2.386695 2.727222 0.000000 4 C 1.404960 2.392324 1.368026 0.000000 5 H 1.073426 2.109475 3.357153 2.161505 0.000000 6 H 2.132606 3.341247 2.134205 1.071797 2.462493 7 C 2.658856 2.200157 2.994064 3.021479 3.199984 8 H 2.682101 2.506916 3.632134 3.267476 2.850758 9 C 3.079090 2.928772 2.299907 2.778817 3.808918 10 H 3.463638 3.684835 2.505062 2.856070 4.064306 11 H 3.359042 3.789108 1.073790 2.116955 4.242115 12 H 2.127650 1.074083 3.792639 3.367990 2.430089 13 C 2.901057 2.565770 1.516671 2.497688 3.973007 14 H 3.830374 3.337901 2.149970 3.365558 4.899286 15 H 3.417678 3.250050 2.102052 2.928967 4.437256 16 C 2.499199 1.522495 2.556924 2.906522 3.450469 17 H 3.380536 2.172721 3.319214 3.832028 4.266196 18 H 2.916005 2.090734 3.244107 3.425703 3.745422 19 C 3.693902 2.710341 3.882939 4.190434 4.298342 20 C 4.160590 3.638569 2.936199 3.855533 5.025228 21 O 4.363383 3.439523 3.749409 4.485717 5.170834 22 O 4.337163 3.203262 4.925322 5.094158 4.783292 23 O 5.093933 4.661472 3.401071 4.543725 6.011407 6 7 8 9 10 6 H 0.000000 7 C 3.718870 0.000000 8 H 3.764218 1.062669 0.000000 9 C 3.378414 1.373556 2.175988 0.000000 10 H 3.121681 2.183596 2.636781 1.063334 0.000000 11 H 2.461998 3.715704 4.359866 2.691748 2.559080 12 H 4.223601 2.570262 2.624120 3.635435 4.436210 13 C 3.466489 3.300181 4.138107 2.884990 3.508766 14 H 4.269013 3.550885 4.529580 2.924265 3.576900 15 H 3.782988 4.333485 5.102990 3.915453 4.425822 16 C 3.976603 2.909521 3.621122 3.182792 4.051504 17 H 4.898159 2.995896 3.809468 3.360755 4.360458 18 H 4.444211 3.905209 4.495264 4.234010 5.049360 19 C 5.037297 1.484082 2.213537 2.314028 3.302991 20 C 4.584707 2.305616 3.305229 1.478044 2.208262 21 O 5.358625 2.302063 3.276624 2.309692 3.276800 22 O 5.953313 2.435505 2.810160 3.476416 4.432367 23 O 5.188727 3.473588 4.446252 2.433563 2.814215 11 12 13 14 15 11 H 0.000000 12 H 4.846545 0.000000 13 C 2.212019 3.531559 0.000000 14 H 2.482132 4.210908 1.078313 0.000000 15 H 2.583830 4.183980 1.084973 1.727213 0.000000 16 C 3.524490 2.211681 1.558935 2.201437 2.167100 17 H 4.185491 2.513033 2.192273 2.349714 2.873695 18 H 4.188340 2.553337 2.164597 2.883727 2.254615 19 C 4.609969 2.763297 3.615982 3.589551 4.649828 20 C 3.164540 4.282425 2.893158 2.400700 3.911594 21 O 4.255402 3.776329 3.279838 2.848858 4.295552 22 O 5.728696 2.840610 4.509487 4.524947 5.465944 23 O 3.283518 5.381085 3.316640 2.531949 4.162467 16 17 18 19 20 16 C 0.000000 17 H 1.078698 0.000000 18 H 1.084008 1.730776 0.000000 19 C 2.926426 2.467039 3.885074 0.000000 20 C 3.303531 3.096977 4.356637 2.288441 0.000000 21 O 3.062450 2.453954 4.058062 1.388636 1.400296 22 O 3.497859 2.874519 4.261747 1.189821 3.415930 23 O 4.086700 3.871472 5.057814 3.416492 1.192897 21 22 23 21 O 0.000000 22 O 2.263566 0.000000 23 O 2.273221 4.479639 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 -2.156869 -1.029212 -0.521811 2 6 0 -1.125487 -1.411473 0.300042 3 6 0 -1.594542 1.247980 -0.080794 4 6 0 -2.386675 0.341090 -0.730077 5 1 0 -2.604593 -1.765641 -1.161702 6 1 0 -3.019433 0.631192 -1.545066 7 6 0 0.418312 -0.717408 -1.105535 8 1 0 0.133003 -1.400347 -1.868069 9 6 0 0.338595 0.652069 -1.175072 10 1 0 0.009590 1.229993 -2.004793 11 1 0 -1.637681 2.285269 -0.355012 12 1 0 -0.820782 -2.440478 0.344267 13 6 0 -1.087208 0.944326 1.315879 14 1 0 -0.226394 1.550114 1.549928 15 1 0 -1.866685 1.255267 2.003554 16 6 0 -0.805123 -0.573800 1.530352 17 1 0 0.201469 -0.736263 1.882444 18 1 0 -1.463243 -0.941807 2.309148 19 6 0 1.520580 -1.068097 -0.175738 20 6 0 1.337107 1.212066 -0.240197 21 8 0 1.950988 0.123829 0.392037 22 8 0 1.992309 -2.121924 0.111655 23 8 0 1.624529 2.341528 0.014184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052419 0.9069231 0.6892062 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 825.6015891829 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997913 0.045366 -0.001404 -0.045928 Ang= 7.40 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) = -605.602523622 A.U. after 15 cycles NFock= 15 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 0.000280146 0.003888524 0.001067398 2 6 -0.000247727 0.001525080 0.001061194 3 6 0.000141976 0.000520397 -0.000881383 4 6 0.001852283 -0.011888330 0.000026281 5 1 -0.002847635 0.002414546 -0.000496935 6 1 -0.000278109 0.003012691 -0.000177933 7 6 0.002472332 0.000080855 0.001090983 8 1 0.000669140 -0.000809957 -0.000622941 9 6 -0.001790687 0.001003286 -0.000017895 10 1 -0.000506566 -0.000333546 0.000328075 11 1 0.000433380 0.000213323 0.000076263 12 1 -0.000812196 -0.000432992 0.000322665 13 6 -0.000036974 0.000356051 0.000826957 14 1 0.000273650 0.000087048 0.000254995 15 1 -0.000871979 -0.000697646 -0.000140385 16 6 -0.000036835 -0.000282058 -0.000159229 17 1 -0.000429047 -0.000245150 -0.000906168 18 1 -0.000087451 0.000274381 0.000490235 19 6 -0.001993888 0.000557799 -0.001646692 20 6 -0.001318578 0.001911859 -0.000571208 21 8 0.002101055 0.004468716 -0.000119162 22 8 0.001678968 -0.002495902 0.000332752 23 8 0.001354741 -0.003128977 -0.000137866 ------------------------------------------------------------------- Cartesian Forces: Max 0.011888330 RMS 0.001961133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007001049 RMS 0.001053796 Search for a saddle point. Step number 54 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 31 32 53 54 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07105 0.00146 0.00303 0.00831 0.00975 Eigenvalues --- 0.01553 0.01658 0.01907 0.02246 0.02275 Eigenvalues --- 0.02752 0.03010 0.03187 0.03394 0.03658 Eigenvalues --- 0.03875 0.04424 0.04597 0.04732 0.04944 Eigenvalues --- 0.05096 0.05372 0.05534 0.06039 0.06851 Eigenvalues --- 0.08374 0.09267 0.09831 0.10266 0.10440 Eigenvalues --- 0.11394 0.11623 0.12145 0.13136 0.14521 Eigenvalues --- 0.15407 0.17409 0.19866 0.21057 0.24077 Eigenvalues --- 0.26768 0.27819 0.29032 0.29525 0.29682 Eigenvalues --- 0.29909 0.29984 0.30036 0.30141 0.30308 Eigenvalues --- 0.30373 0.30974 0.31534 0.31792 0.33464 Eigenvalues --- 0.35780 0.36517 0.38420 0.41177 0.44140 Eigenvalues --- 0.66845 0.72439 0.96041 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 D60 1 0.59638 0.55398 0.18877 0.13295 0.12396 R7 D33 R1 R13 D3 1 -0.11895 0.11690 -0.11532 -0.11241 -0.10813 RFO step: Lambda0=4.760866709D-05 Lambda=-1.85243529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05880847 RMS(Int)= 0.00121064 Iteration 2 RMS(Cart)= 0.00150197 RMS(Int)= 0.00044594 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00044594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59472 0.00135 0.00000 -0.00523 -0.00542 2.58930 R2 2.65499 -0.00700 0.00000 -0.01528 -0.01549 2.63950 R3 2.02848 -0.00018 0.00000 -0.00057 -0.00057 2.02791 R4 4.15769 0.00205 0.00000 0.09235 0.09217 4.24986 R5 2.02972 -0.00001 0.00000 0.00004 0.00004 2.02977 R6 2.87710 -0.00075 0.00000 -0.00465 -0.00444 2.87266 R7 2.58519 0.00092 0.00000 0.00308 0.00307 2.58826 R8 4.34619 0.00017 0.00000 -0.04788 -0.04784 4.29835 R9 2.02917 0.00006 0.00000 0.00028 0.00028 2.02944 R10 2.86609 -0.00043 0.00000 0.00176 0.00190 2.86800 R11 2.02540 0.00079 0.00000 0.00291 0.00291 2.02832 R12 2.00815 0.00064 0.00000 0.00169 0.00169 2.00984 R13 2.59564 0.00103 0.00000 -0.00130 -0.00157 2.59408 R14 2.80451 0.00066 0.00000 -0.00388 -0.00388 2.80062 R15 2.00941 0.00001 0.00000 0.00003 0.00003 2.00944 R16 2.79310 0.00060 0.00000 0.00628 0.00629 2.79939 R17 2.03772 0.00023 0.00000 0.00153 0.00153 2.03924 R18 2.05030 0.00015 0.00000 -0.00013 -0.00013 2.05017 R19 2.94596 -0.00081 0.00000 -0.00069 -0.00023 2.94573 R20 2.03844 -0.00035 0.00000 0.00019 0.00019 2.03863 R21 2.04848 0.00032 0.00000 0.00119 0.00119 2.04966 R22 2.62414 0.00283 0.00000 0.01187 0.01185 2.63599 R23 2.24844 0.00300 0.00000 0.00209 0.00209 2.25052 R24 2.64618 -0.00080 0.00000 -0.00744 -0.00744 2.63873 R25 2.25425 -0.00288 0.00000 -0.00306 -0.00306 2.25119 A1 2.07501 -0.00008 0.00000 0.00058 0.00045 2.07546 A2 2.07044 0.00367 0.00000 0.02747 0.02757 2.09801 A3 2.10894 -0.00355 0.00000 -0.02620 -0.02627 2.08267 A4 1.62768 0.00002 0.00000 0.00918 0.00897 1.63665 A5 2.09955 0.00012 0.00000 -0.00191 -0.00216 2.09738 A6 2.08124 -0.00020 0.00000 0.00638 0.00649 2.08774 A7 1.70063 -0.00020 0.00000 0.01067 0.01138 1.71200 A8 1.76709 0.00059 0.00000 -0.03344 -0.03410 1.73299 A9 2.01988 -0.00009 0.00000 0.00111 0.00123 2.02111 A10 1.66003 -0.00019 0.00000 -0.00606 -0.00617 1.65386 A11 2.08969 0.00029 0.00000 0.00298 0.00264 2.09233 A12 2.09212 -0.00038 0.00000 -0.00459 -0.00449 2.08763 A13 1.73408 -0.00062 0.00000 -0.01552 -0.01489 1.71919 A14 1.67610 0.00129 0.00000 0.02899 0.02831 1.70441 A15 2.02864 -0.00010 0.00000 -0.00128 -0.00099 2.02764 A16 2.07316 0.00121 0.00000 0.00526 0.00534 2.07850 A17 2.06380 0.00223 0.00000 0.02143 0.02130 2.08510 A18 2.12152 -0.00343 0.00000 -0.02740 -0.02743 2.09409 A19 1.63814 -0.00071 0.00000 -0.04025 -0.03942 1.59872 A20 1.88194 -0.00077 0.00000 -0.00622 -0.00843 1.87351 A21 1.61717 0.00223 0.00000 0.04392 0.04480 1.66197 A22 2.20043 0.00023 0.00000 0.00544 0.00539 2.20582 A23 2.09106 -0.00037 0.00000 -0.00181 -0.00153 2.08954 A24 1.88643 -0.00010 0.00000 0.00145 0.00128 1.88771 A25 1.85775 -0.00036 0.00000 0.01696 0.01509 1.87283 A26 1.54116 -0.00037 0.00000 0.01710 0.01776 1.55893 A27 1.74033 0.00130 0.00000 -0.02749 -0.02659 1.71374 A28 2.21348 0.00018 0.00000 -0.00325 -0.00308 2.21041 A29 1.88233 -0.00024 0.00000 -0.00007 -0.00008 1.88226 A30 2.09053 -0.00014 0.00000 -0.00157 -0.00166 2.08888 A31 1.93311 0.00033 0.00000 0.00757 0.00764 1.94074 A32 1.86082 0.00010 0.00000 -0.00758 -0.00750 1.85332 A33 1.96296 -0.00083 0.00000 -0.00100 -0.00123 1.96173 A34 1.84933 0.00013 0.00000 0.00595 0.00593 1.85526 A35 1.95279 0.00040 0.00000 -0.00156 -0.00167 1.95113 A36 1.89852 -0.00008 0.00000 -0.00355 -0.00334 1.89518 A37 1.96768 0.00004 0.00000 0.00032 0.00019 1.96787 A38 1.95762 -0.00038 0.00000 -0.01127 -0.01117 1.94645 A39 1.84007 0.00014 0.00000 0.00741 0.00742 1.84748 A40 1.93952 0.00036 0.00000 0.00652 0.00633 1.94585 A41 1.89609 -0.00037 0.00000 -0.00294 -0.00269 1.89340 A42 1.85553 0.00020 0.00000 0.00017 0.00016 1.85569 A43 1.85829 0.00005 0.00000 0.00215 0.00199 1.86028 A44 2.28510 -0.00007 0.00000 0.00244 0.00252 2.28762 A45 2.13956 0.00002 0.00000 -0.00453 -0.00447 2.13509 A46 1.86220 0.00110 0.00000 0.00217 0.00205 1.86425 A47 2.28681 0.00150 0.00000 0.00227 0.00234 2.28915 A48 2.13402 -0.00259 0.00000 -0.00442 -0.00437 2.12965 A49 1.92471 -0.00075 0.00000 -0.00191 -0.00196 1.92275 D1 -1.20205 -0.00049 0.00000 0.01529 0.01632 -1.18573 D2 -2.95735 -0.00029 0.00000 -0.00243 -0.00205 -2.95940 D3 0.62740 0.00017 0.00000 -0.01688 -0.01677 0.61062 D4 1.68633 -0.00085 0.00000 0.01944 0.02016 1.70649 D5 -0.06897 -0.00064 0.00000 0.00172 0.00179 -0.06718 D6 -2.76741 -0.00019 0.00000 -0.01273 -0.01293 -2.78034 D7 -0.02721 0.00017 0.00000 0.01519 0.01515 -0.01206 D8 2.88126 -0.00024 0.00000 0.00813 0.00767 2.88894 D9 -2.90983 -0.00056 0.00000 0.00282 0.00333 -2.90650 D10 -0.00136 -0.00097 0.00000 -0.00423 -0.00415 -0.00551 D11 -1.09521 -0.00054 0.00000 -0.07653 -0.07683 -1.17205 D12 1.17222 -0.00090 0.00000 -0.09185 -0.09138 1.08084 D13 3.09137 -0.00033 0.00000 -0.07558 -0.07533 3.01605 D14 1.01892 -0.00045 0.00000 -0.07521 -0.07552 0.94340 D15 -2.99683 -0.00081 0.00000 -0.09053 -0.09007 -3.08690 D16 -1.07768 -0.00024 0.00000 -0.07426 -0.07402 -1.15169 D17 3.08169 -0.00045 0.00000 -0.07941 -0.07964 3.00205 D18 -0.93407 -0.00081 0.00000 -0.09474 -0.09418 -1.02825 D19 0.98509 -0.00024 0.00000 -0.07846 -0.07813 0.90695 D20 -0.56827 -0.00002 0.00000 0.01168 0.01164 -0.55663 D21 -2.77349 -0.00022 0.00000 0.01181 0.01204 -2.76146 D22 1.49764 -0.00036 0.00000 0.01292 0.01315 1.51079 D23 1.18126 0.00030 0.00000 0.00426 0.00346 1.18471 D24 -1.02396 0.00010 0.00000 0.00440 0.00385 -1.02011 D25 -3.03601 -0.00003 0.00000 0.00550 0.00496 -3.03105 D26 2.99686 0.00037 0.00000 -0.00131 -0.00154 2.99531 D27 0.79164 0.00016 0.00000 -0.00117 -0.00115 0.79049 D28 -1.22041 0.00003 0.00000 -0.00007 -0.00004 -1.22045 D29 1.14248 0.00080 0.00000 0.02423 0.02323 1.16571 D30 -1.75796 0.00041 0.00000 0.02457 0.02395 -1.73401 D31 2.95466 0.00002 0.00000 0.00300 0.00259 2.95725 D32 0.05421 -0.00037 0.00000 0.00333 0.00331 0.05752 D33 -0.60227 -0.00052 0.00000 -0.00515 -0.00528 -0.60755 D34 2.78047 -0.00091 0.00000 -0.00481 -0.00456 2.77591 D35 -0.85270 -0.00006 0.00000 -0.08308 -0.08374 -0.93644 D36 1.38229 -0.00007 0.00000 -0.07723 -0.07724 1.30505 D37 -2.80762 -0.00020 0.00000 -0.07750 -0.07768 -2.88531 D38 -2.96959 -0.00019 0.00000 -0.08148 -0.08208 -3.05167 D39 -0.73459 -0.00020 0.00000 -0.07564 -0.07559 -0.81018 D40 1.35867 -0.00033 0.00000 -0.07591 -0.07603 1.28265 D41 1.25591 -0.00026 0.00000 -0.08398 -0.08463 1.17128 D42 -2.79228 -0.00028 0.00000 -0.07813 -0.07813 -2.87042 D43 -0.69902 -0.00041 0.00000 -0.07840 -0.07857 -0.77759 D44 2.78964 0.00016 0.00000 0.00176 0.00157 2.79121 D45 -1.48934 0.00052 0.00000 0.00841 0.00823 -1.48111 D46 0.59005 0.00001 0.00000 -0.00136 -0.00129 0.58875 D47 1.05406 -0.00032 0.00000 -0.00760 -0.00721 1.04685 D48 3.05827 0.00005 0.00000 -0.00096 -0.00055 3.05772 D49 -1.14554 -0.00046 0.00000 -0.01072 -0.01007 -1.15561 D50 -0.75325 -0.00028 0.00000 -0.00509 -0.00513 -0.75839 D51 1.25096 0.00009 0.00000 0.00156 0.00153 1.25248 D52 -2.95285 -0.00042 0.00000 -0.00820 -0.00800 -2.96084 D53 -0.17789 0.00093 0.00000 0.09913 0.09908 -0.07881 D54 -1.93207 0.00163 0.00000 0.06406 0.06445 -1.86762 D55 1.67652 0.00215 0.00000 0.07534 0.07544 1.75196 D56 1.72048 -0.00059 0.00000 0.04174 0.04122 1.76169 D57 -0.03370 0.00011 0.00000 0.00667 0.00658 -0.02712 D58 -2.70829 0.00063 0.00000 0.01795 0.01757 -2.69072 D59 -1.90558 -0.00123 0.00000 0.05187 0.05174 -1.85384 D60 2.62343 -0.00053 0.00000 0.01680 0.01711 2.64054 D61 -0.05116 -0.00001 0.00000 0.02808 0.02810 -0.02306 D62 -1.79599 -0.00027 0.00000 -0.04199 -0.04062 -1.83661 D63 1.32194 0.00001 0.00000 -0.03926 -0.03807 1.28387 D64 2.81198 -0.00070 0.00000 -0.02073 -0.02078 2.79120 D65 -0.35328 -0.00042 0.00000 -0.01800 -0.01823 -0.37151 D66 0.11912 -0.00029 0.00000 -0.03241 -0.03267 0.08645 D67 -3.04613 -0.00002 0.00000 -0.02968 -0.03012 -3.07625 D68 1.90149 0.00028 0.00000 -0.00723 -0.00859 1.89290 D69 -1.22076 -0.00020 0.00000 -0.00880 -0.00994 -1.23070 D70 -0.03413 0.00021 0.00000 -0.01450 -0.01423 -0.04837 D71 3.12680 -0.00027 0.00000 -0.01607 -0.01559 3.11121 D72 -2.74754 0.00058 0.00000 -0.00359 -0.00366 -2.75120 D73 0.41339 0.00010 0.00000 -0.00516 -0.00501 0.40838 D74 -0.01796 -0.00007 0.00000 -0.00493 -0.00499 -0.02295 D75 2.19692 -0.00026 0.00000 -0.01454 -0.01473 2.18220 D76 -2.05079 -0.00003 0.00000 -0.01238 -0.01253 -2.06333 D77 -2.20687 -0.00017 0.00000 -0.01304 -0.01291 -2.21978 D78 0.00802 -0.00036 0.00000 -0.02264 -0.02265 -0.01464 D79 2.04348 -0.00013 0.00000 -0.02049 -0.02046 2.02303 D80 2.03927 -0.00051 0.00000 -0.01722 -0.01713 2.02214 D81 -2.02903 -0.00070 0.00000 -0.02682 -0.02687 -2.05590 D82 0.00644 -0.00047 0.00000 -0.02467 -0.02468 -0.01824 D83 -0.14266 0.00048 0.00000 0.02340 0.02382 -0.11884 D84 3.02015 0.00024 0.00000 0.02085 0.02144 3.04159 D85 0.11265 -0.00046 0.00000 -0.00688 -0.00727 0.10538 D86 -3.04620 0.00002 0.00000 -0.00540 -0.00599 -3.05219 Item Value Threshold Converged? Maximum Force 0.007001 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.199941 0.001800 NO RMS Displacement 0.058856 0.001200 NO Predicted change in Energy=-1.067975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791125 0.725603 -0.162132 2 6 0 -1.478511 0.496461 0.157213 3 6 0 -2.413981 3.055999 0.175593 4 6 0 -3.267541 2.038603 -0.159483 5 1 0 -3.376354 -0.044966 -0.626165 6 1 0 -4.208848 2.259685 -0.625443 7 6 0 -0.697872 1.492246 -1.702007 8 1 0 -1.108835 0.729584 -2.318953 9 6 0 -1.093073 2.806157 -1.659219 10 1 0 -1.850738 3.260640 -2.250911 11 1 0 -2.710567 4.076371 0.019975 12 1 0 -1.046589 -0.474547 0.001357 13 6 0 -1.345181 2.822462 1.227485 14 1 0 -0.551797 3.549338 1.145669 15 1 0 -1.821180 2.997939 2.186466 16 6 0 -0.797685 1.363143 1.204201 17 1 0 0.275496 1.345369 1.095718 18 1 0 -1.015190 0.898974 2.160064 19 6 0 0.727706 1.425491 -1.302417 20 6 0 0.061344 3.612701 -1.199576 21 8 0 1.095846 2.716431 -0.923321 22 8 0 1.485152 0.507650 -1.256069 23 8 0 0.184292 4.787140 -1.042333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370198 0.000000 3 C 2.384752 2.725193 0.000000 4 C 1.396763 2.383091 1.369648 0.000000 5 H 1.073125 2.123354 3.344393 2.137964 0.000000 6 H 2.139627 3.343090 2.120689 1.073339 2.450401 7 C 2.709366 2.248930 2.985923 3.046487 3.270279 8 H 2.735323 2.514439 3.652174 3.322176 2.933786 9 C 3.074631 2.963560 2.274589 2.750756 3.795982 10 H 3.416685 3.684874 2.499408 2.806203 3.986770 11 H 3.356679 3.788476 1.073936 2.120124 4.224475 12 H 2.123792 1.074106 3.790103 3.357740 2.450740 13 C 2.901483 2.563891 1.517679 2.496714 3.972886 14 H 3.833852 3.340046 2.156887 3.370610 4.902708 15 H 3.408844 3.239241 2.097235 2.918178 4.425916 16 C 2.499425 1.520147 2.556601 2.901046 3.461582 17 H 3.372011 2.162863 3.317555 3.822200 4.270120 18 H 2.928582 2.094778 3.247691 3.428139 3.772160 19 C 3.764607 2.803750 3.835788 4.200500 4.411675 20 C 4.189058 3.731352 2.885869 3.826363 5.052237 21 O 4.432985 3.566951 3.693482 4.481300 5.264427 22 O 4.419361 3.283412 4.873088 5.112183 4.933194 23 O 5.111159 4.755392 3.351301 4.499893 6.016697 6 7 8 9 10 6 H 0.000000 7 C 3.751654 0.000000 8 H 3.849580 1.063562 0.000000 9 C 3.327969 1.372727 2.178911 0.000000 10 H 3.033931 2.181195 2.638427 1.063348 0.000000 11 H 2.441671 3.700522 4.386013 2.655074 2.561571 12 H 4.227149 2.625134 2.614889 3.677322 4.435199 13 C 3.456971 3.281830 4.124708 2.897737 3.542149 14 H 4.263106 3.515996 4.501656 2.951728 3.647924 15 H 3.762022 4.318467 5.094278 3.918700 4.445244 16 C 3.973339 2.910786 3.593163 3.220049 4.080099 17 H 4.889551 2.965853 3.735711 3.405372 4.403301 18 H 4.450847 3.920236 4.483196 4.269699 5.072701 19 C 5.052103 1.482027 2.211451 2.312744 3.303905 20 C 4.516063 2.307635 3.306764 1.481373 2.210274 21 O 5.332648 2.307034 3.279629 2.311053 3.277349 22 O 5.990739 2.435957 2.812071 3.477487 4.438111 23 O 5.085421 3.474149 4.445863 2.436494 2.816418 11 12 13 14 15 11 H 0.000000 12 H 4.845619 0.000000 13 C 2.212384 3.530271 0.000000 14 H 2.491032 4.212591 1.079121 0.000000 15 H 2.578315 4.175266 1.084902 1.731656 0.000000 16 C 3.524643 2.210406 1.558815 2.200758 2.164473 17 H 4.187143 2.501525 2.196762 2.354653 2.883881 18 H 4.189287 2.558820 2.162962 2.875441 2.248548 19 C 4.538458 2.908281 3.556514 3.484391 4.598012 20 C 3.063623 4.401745 2.914346 2.424898 3.922641 21 O 4.150665 3.953151 3.255123 2.772937 4.273062 22 O 5.654035 2.992582 4.420089 4.378285 5.383718 23 O 3.164475 5.503609 3.369172 2.619415 4.200988 16 17 18 19 20 16 C 0.000000 17 H 1.078797 0.000000 18 H 1.084636 1.731465 0.000000 19 C 2.934934 2.441713 3.911992 0.000000 20 C 3.402438 3.233424 4.450890 2.288778 0.000000 21 O 3.153284 2.574744 4.155344 1.394907 1.396356 22 O 3.463545 2.774156 4.251448 1.190926 3.416397 23 O 4.211288 4.052822 5.178024 3.415205 1.191280 21 22 23 21 O 0.000000 22 O 2.267377 0.000000 23 O 2.265597 4.477941 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 -2.246893 -0.856421 -0.600301 2 6 0 -1.274889 -1.395048 0.201279 3 6 0 -1.477218 1.316034 0.012138 4 6 0 -2.344898 0.533172 -0.702142 5 1 0 -2.765341 -1.473266 -1.309041 6 1 0 -2.932488 0.964730 -1.489893 7 6 0 0.407524 -0.703601 -1.121246 8 1 0 0.106263 -1.362798 -1.899621 9 6 0 0.365157 0.668084 -1.153866 10 1 0 0.047543 1.274093 -1.967858 11 1 0 -1.424911 2.371030 -0.181730 12 1 0 -1.070224 -2.448941 0.167700 13 6 0 -1.016445 0.864107 1.385746 14 1 0 -0.105271 1.364271 1.675748 15 1 0 -1.779352 1.192286 2.083803 16 6 0 -0.883463 -0.685687 1.487529 17 1 0 0.101900 -0.977047 1.816118 18 1 0 -1.574616 -1.041178 2.244080 19 6 0 1.486718 -1.110341 -0.190490 20 6 0 1.395969 1.176455 -0.219281 21 8 0 1.976054 0.060856 0.387968 22 8 0 1.909924 -2.186463 0.094402 23 8 0 1.729915 2.287645 0.050692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040190 0.8977644 0.6844558 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 823.8804046630 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 -0.023813 0.001713 0.024598 Ang= -3.93 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) = -605.603481476 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 -0.000374380 -0.000102692 0.000005724 2 6 0.000233918 -0.000354210 0.000256437 3 6 0.000205519 0.000038529 -0.000092034 4 6 -0.000407749 0.001366432 0.000090370 5 1 0.000276326 -0.000194145 -0.000069457 6 1 0.000155559 -0.000289748 -0.000127299 7 6 0.000229234 -0.000380746 -0.000118891 8 1 0.000419383 -0.000030102 0.000087978 9 6 -0.000309803 0.000179542 -0.000473469 10 1 -0.000306318 -0.000128056 0.000276122 11 1 0.000189699 0.000062216 0.000188828 12 1 -0.000178512 -0.000014384 -0.000168362 13 6 0.000042027 -0.000108237 -0.000109929 14 1 -0.000114438 0.000034542 0.000181285 15 1 -0.000086980 -0.000053510 -0.000049908 16 6 0.000164162 -0.000210005 -0.000120352 17 1 0.000044443 0.000106862 -0.000087730 18 1 0.000158084 -0.000022512 0.000018443 19 6 -0.000132548 0.000276983 0.000390274 20 6 0.000122497 0.000396778 0.000058925 21 8 -0.000280229 -0.000432270 -0.000008767 22 8 0.000128505 -0.000218632 -0.000003710 23 8 -0.000178400 0.000077362 -0.000124479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366432 RMS 0.000264530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719738 RMS 0.000129567 Search for a saddle point. Step number 55 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 20 31 32 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06724 0.00151 0.00344 0.00901 0.00996 Eigenvalues --- 0.01522 0.01663 0.01905 0.02245 0.02379 Eigenvalues --- 0.02743 0.03012 0.03185 0.03390 0.03672 Eigenvalues --- 0.03885 0.04410 0.04590 0.04755 0.04969 Eigenvalues --- 0.05091 0.05376 0.05549 0.06044 0.06878 Eigenvalues --- 0.08382 0.09275 0.09836 0.10299 0.10448 Eigenvalues --- 0.11446 0.11660 0.12204 0.13142 0.14515 Eigenvalues --- 0.15407 0.17424 0.19864 0.21050 0.24042 Eigenvalues --- 0.26765 0.27784 0.29031 0.29535 0.29683 Eigenvalues --- 0.29914 0.29983 0.30037 0.30143 0.30305 Eigenvalues --- 0.30374 0.30976 0.31497 0.31801 0.33503 Eigenvalues --- 0.35807 0.36518 0.38431 0.41228 0.44139 Eigenvalues --- 0.66750 0.72468 0.96033 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 D60 1 -0.58832 -0.56820 -0.18045 -0.12562 -0.12398 R1 R7 R13 D33 D3 1 0.11875 0.11595 0.11494 -0.11302 0.10748 RFO step: Lambda0=4.451178731D-09 Lambda=-2.20285840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03859271 RMS(Int)= 0.00051095 Iteration 2 RMS(Cart)= 0.00066788 RMS(Int)= 0.00018538 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58930 0.00025 0.00000 0.00136 0.00137 2.59067 R2 2.63950 0.00072 0.00000 0.00510 0.00508 2.64458 R3 2.02791 0.00002 0.00000 0.00006 0.00006 2.02797 R4 4.24986 -0.00015 0.00000 0.02399 0.02397 4.27384 R5 2.02977 -0.00003 0.00000 -0.00055 -0.00055 2.02922 R6 2.87266 0.00000 0.00000 -0.00276 -0.00272 2.86994 R7 2.58826 -0.00013 0.00000 0.00011 0.00008 2.58834 R8 4.29835 -0.00011 0.00000 -0.02577 -0.02582 4.27253 R9 2.02944 -0.00002 0.00000 -0.00012 -0.00012 2.02932 R10 2.86800 0.00005 0.00000 0.00189 0.00195 2.86994 R11 2.02832 -0.00014 0.00000 -0.00111 -0.00111 2.02720 R12 2.00984 -0.00019 0.00000 -0.00155 -0.00155 2.00829 R13 2.59408 0.00045 0.00000 0.00052 0.00041 2.59448 R14 2.80062 -0.00012 0.00000 -0.00199 -0.00199 2.79863 R15 2.00944 0.00001 0.00000 -0.00028 -0.00028 2.00915 R16 2.79939 -0.00003 0.00000 0.00025 0.00024 2.79963 R17 2.03924 -0.00007 0.00000 -0.00038 -0.00038 2.03887 R18 2.05017 -0.00001 0.00000 -0.00026 -0.00026 2.04990 R19 2.94573 0.00022 0.00000 0.00069 0.00081 2.94654 R20 2.03863 0.00005 0.00000 -0.00006 -0.00006 2.03857 R21 2.04966 -0.00001 0.00000 0.00025 0.00025 2.04991 R22 2.63599 -0.00015 0.00000 0.00051 0.00054 2.63653 R23 2.25052 0.00025 0.00000 0.00112 0.00112 2.25165 R24 2.63873 0.00018 0.00000 -0.00002 -0.00001 2.63872 R25 2.25119 0.00004 0.00000 -0.00016 -0.00016 2.25103 A1 2.07546 0.00000 0.00000 0.00201 0.00199 2.07745 A2 2.09801 -0.00033 0.00000 -0.00653 -0.00651 2.09150 A3 2.08267 0.00032 0.00000 0.00438 0.00435 2.08701 A4 1.63665 -0.00005 0.00000 0.00430 0.00417 1.64082 A5 2.09738 0.00002 0.00000 -0.00204 -0.00210 2.09528 A6 2.08774 -0.00003 0.00000 0.00091 0.00098 2.08871 A7 1.71200 -0.00004 0.00000 -0.00303 -0.00270 1.70930 A8 1.73299 -0.00001 0.00000 -0.01039 -0.01065 1.72235 A9 2.02111 0.00005 0.00000 0.00474 0.00473 2.02584 A10 1.65386 -0.00006 0.00000 -0.00903 -0.00917 1.64469 A11 2.09233 -0.00001 0.00000 0.00395 0.00387 2.09620 A12 2.08763 0.00003 0.00000 -0.00258 -0.00248 2.08515 A13 1.71919 0.00006 0.00000 -0.00497 -0.00463 1.71456 A14 1.70441 -0.00002 0.00000 0.01952 0.01927 1.72368 A15 2.02764 -0.00001 0.00000 -0.00346 -0.00345 2.02419 A16 2.07850 -0.00008 0.00000 -0.00305 -0.00312 2.07538 A17 2.08510 -0.00022 0.00000 -0.00479 -0.00479 2.08031 A18 2.09409 0.00029 0.00000 0.00653 0.00655 2.10065 A19 1.59872 0.00004 0.00000 -0.01491 -0.01460 1.58412 A20 1.87351 -0.00002 0.00000 -0.00060 -0.00141 1.87210 A21 1.66197 -0.00017 0.00000 0.00969 0.01010 1.67207 A22 2.20582 0.00006 0.00000 0.00511 0.00522 2.21104 A23 2.08954 -0.00005 0.00000 0.00032 0.00029 2.08982 A24 1.88771 0.00005 0.00000 -0.00171 -0.00176 1.88596 A25 1.87283 0.00008 0.00000 0.00552 0.00464 1.87747 A26 1.55893 -0.00003 0.00000 0.01459 0.01493 1.57385 A27 1.71374 -0.00017 0.00000 -0.03280 -0.03244 1.68130 A28 2.21041 0.00008 0.00000 0.00059 0.00060 2.21101 A29 1.88226 -0.00004 0.00000 0.00271 0.00269 1.88494 A30 2.08888 0.00000 0.00000 0.00076 0.00077 2.08965 A31 1.94074 -0.00004 0.00000 0.00286 0.00289 1.94364 A32 1.85332 -0.00007 0.00000 -0.00488 -0.00487 1.84845 A33 1.96173 0.00013 0.00000 0.00448 0.00441 1.96614 A34 1.85526 0.00000 0.00000 -0.00053 -0.00054 1.85472 A35 1.95113 -0.00004 0.00000 -0.00087 -0.00099 1.95014 A36 1.89518 0.00001 0.00000 -0.00173 -0.00158 1.89360 A37 1.96787 0.00000 0.00000 -0.00329 -0.00337 1.96451 A38 1.94645 0.00005 0.00000 0.00016 0.00018 1.94664 A39 1.84748 0.00000 0.00000 0.00228 0.00231 1.84980 A40 1.94585 -0.00004 0.00000 0.00286 0.00278 1.94863 A41 1.89340 0.00001 0.00000 -0.00001 0.00013 1.89353 A42 1.85569 -0.00001 0.00000 -0.00198 -0.00200 1.85370 A43 1.86028 -0.00010 0.00000 0.00129 0.00123 1.86150 A44 2.28762 0.00000 0.00000 0.00014 0.00017 2.28780 A45 2.13509 0.00010 0.00000 -0.00141 -0.00139 2.13371 A46 1.86425 -0.00018 0.00000 -0.00297 -0.00305 1.86120 A47 2.28915 -0.00016 0.00000 -0.00172 -0.00168 2.28747 A48 2.12965 0.00033 0.00000 0.00462 0.00466 2.13431 A49 1.92275 0.00027 0.00000 0.00097 0.00098 1.92373 D1 -1.18573 -0.00001 0.00000 0.00732 0.00775 -1.17798 D2 -2.95940 0.00005 0.00000 0.00864 0.00879 -2.95061 D3 0.61062 -0.00006 0.00000 -0.00205 -0.00199 0.60864 D4 1.70649 -0.00002 0.00000 0.00732 0.00760 1.71409 D5 -0.06718 0.00005 0.00000 0.00864 0.00863 -0.05854 D6 -2.78034 -0.00007 0.00000 -0.00205 -0.00214 -2.78248 D7 -0.01206 -0.00002 0.00000 0.00804 0.00804 -0.00401 D8 2.88894 -0.00002 0.00000 0.00288 0.00275 2.89169 D9 -2.90650 0.00008 0.00000 0.00962 0.00977 -2.89673 D10 -0.00551 0.00008 0.00000 0.00446 0.00448 -0.00103 D11 -1.17205 -0.00019 0.00000 -0.05734 -0.05733 -1.22938 D12 1.08084 -0.00011 0.00000 -0.05829 -0.05817 1.02267 D13 3.01605 -0.00013 0.00000 -0.05667 -0.05662 2.95942 D14 0.94340 -0.00019 0.00000 -0.05903 -0.05907 0.88432 D15 -3.08690 -0.00011 0.00000 -0.05998 -0.05991 3.13637 D16 -1.15169 -0.00012 0.00000 -0.05836 -0.05836 -1.21006 D17 3.00205 -0.00015 0.00000 -0.05745 -0.05742 2.94462 D18 -1.02825 -0.00007 0.00000 -0.05840 -0.05826 -1.08652 D19 0.90695 -0.00009 0.00000 -0.05678 -0.05672 0.85024 D20 -0.55663 0.00010 0.00000 -0.00329 -0.00334 -0.55997 D21 -2.76146 0.00012 0.00000 -0.00464 -0.00454 -2.76600 D22 1.51079 0.00011 0.00000 -0.00367 -0.00358 1.50721 D23 1.18471 0.00003 0.00000 -0.00426 -0.00460 1.18011 D24 -1.02011 0.00005 0.00000 -0.00561 -0.00580 -1.02591 D25 -3.03105 0.00004 0.00000 -0.00464 -0.00484 -3.03589 D26 2.99531 0.00000 0.00000 -0.01196 -0.01211 2.98320 D27 0.79049 0.00002 0.00000 -0.01331 -0.01331 0.77718 D28 -1.22045 0.00001 0.00000 -0.01234 -0.01235 -1.23280 D29 1.16571 0.00002 0.00000 0.01222 0.01180 1.17752 D30 -1.73401 0.00009 0.00000 0.01901 0.01877 -1.71525 D31 2.95725 0.00006 0.00000 0.00174 0.00159 2.95884 D32 0.05752 0.00013 0.00000 0.00853 0.00855 0.06607 D33 -0.60755 0.00007 0.00000 -0.00466 -0.00471 -0.61226 D34 2.77591 0.00014 0.00000 0.00213 0.00225 2.77816 D35 -0.93644 -0.00023 0.00000 -0.06147 -0.06154 -0.99798 D36 1.30505 -0.00014 0.00000 -0.05389 -0.05381 1.25125 D37 -2.88531 -0.00015 0.00000 -0.05307 -0.05308 -2.93839 D38 -3.05167 -0.00022 0.00000 -0.06256 -0.06266 -3.11433 D39 -0.81018 -0.00012 0.00000 -0.05498 -0.05492 -0.86510 D40 1.28265 -0.00013 0.00000 -0.05416 -0.05420 1.22845 D41 1.17128 -0.00022 0.00000 -0.06252 -0.06264 1.10864 D42 -2.87042 -0.00012 0.00000 -0.05494 -0.05490 -2.92532 D43 -0.77759 -0.00013 0.00000 -0.05412 -0.05418 -0.83177 D44 2.79121 0.00007 0.00000 0.00448 0.00439 2.79560 D45 -1.48111 0.00000 0.00000 0.00254 0.00245 -1.47865 D46 0.58875 0.00005 0.00000 -0.00014 -0.00008 0.58867 D47 1.04685 0.00014 0.00000 0.00397 0.00421 1.05106 D48 3.05772 0.00007 0.00000 0.00203 0.00227 3.05999 D49 -1.15561 0.00012 0.00000 -0.00065 -0.00026 -1.15587 D50 -0.75839 0.00008 0.00000 0.00005 0.00007 -0.75832 D51 1.25248 0.00002 0.00000 -0.00189 -0.00187 1.25061 D52 -2.96084 0.00006 0.00000 -0.00457 -0.00441 -2.96525 D53 -0.07881 0.00009 0.00000 0.06397 0.06406 -0.01475 D54 -1.86762 0.00002 0.00000 0.03960 0.03984 -1.82779 D55 1.75196 -0.00008 0.00000 0.03040 0.03053 1.78249 D56 1.76169 0.00015 0.00000 0.04604 0.04589 1.80758 D57 -0.02712 0.00009 0.00000 0.02166 0.02166 -0.00545 D58 -2.69072 -0.00002 0.00000 0.01247 0.01236 -2.67836 D59 -1.85384 0.00027 0.00000 0.05401 0.05398 -1.79986 D60 2.64054 0.00020 0.00000 0.02963 0.02975 2.67029 D61 -0.02306 0.00010 0.00000 0.02044 0.02045 -0.00261 D62 -1.83661 0.00000 0.00000 -0.01859 -0.01796 -1.85458 D63 1.28387 0.00000 0.00000 -0.01781 -0.01729 1.26658 D64 2.79120 0.00006 0.00000 -0.00697 -0.00693 2.78427 D65 -0.37151 0.00007 0.00000 -0.00619 -0.00626 -0.37776 D66 0.08645 -0.00008 0.00000 -0.01589 -0.01599 0.07046 D67 -3.07625 -0.00007 0.00000 -0.01512 -0.01532 -3.09157 D68 1.89290 -0.00007 0.00000 -0.02423 -0.02482 1.86808 D69 -1.23070 0.00000 0.00000 -0.01999 -0.02050 -1.25120 D70 -0.04837 -0.00008 0.00000 -0.01782 -0.01772 -0.06609 D71 3.11121 -0.00001 0.00000 -0.01358 -0.01340 3.09782 D72 -2.75120 -0.00019 0.00000 -0.02615 -0.02615 -2.77735 D73 0.40838 -0.00013 0.00000 -0.02191 -0.02183 0.38655 D74 -0.02295 -0.00005 0.00000 0.00434 0.00436 -0.01859 D75 2.18220 -0.00002 0.00000 0.00425 0.00417 2.18637 D76 -2.06333 -0.00005 0.00000 0.00347 0.00341 -2.05992 D77 -2.21978 -0.00007 0.00000 -0.00235 -0.00224 -2.22203 D78 -0.01464 -0.00004 0.00000 -0.00244 -0.00244 -0.01707 D79 2.02303 -0.00007 0.00000 -0.00322 -0.00320 2.01983 D80 2.02214 -0.00005 0.00000 -0.00012 -0.00004 2.02209 D81 -2.05590 -0.00002 0.00000 -0.00022 -0.00023 -2.05614 D82 -0.01824 -0.00005 0.00000 -0.00100 -0.00100 -0.01924 D83 -0.11884 0.00001 0.00000 0.00421 0.00440 -0.11444 D84 3.04159 0.00000 0.00000 0.00350 0.00378 3.04537 D85 0.10538 0.00005 0.00000 0.00769 0.00750 0.11288 D86 -3.05219 -0.00002 0.00000 0.00385 0.00357 -3.04861 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.147891 0.001800 NO RMS Displacement 0.038606 0.001200 NO Predicted change in Energy=-1.190771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.807588 0.740422 -0.164386 2 6 0 -1.500136 0.480929 0.156025 3 6 0 -2.379572 3.062016 0.174491 4 6 0 -3.258430 2.065244 -0.157326 5 1 0 -3.403422 -0.019387 -0.632717 6 1 0 -4.195628 2.301502 -0.622765 7 6 0 -0.680648 1.486220 -1.696740 8 1 0 -1.058006 0.701872 -2.306511 9 6 0 -1.111406 2.789693 -1.677369 10 1 0 -1.884373 3.212064 -2.272781 11 1 0 -2.650384 4.090462 0.025634 12 1 0 -1.089237 -0.496864 -0.011805 13 6 0 -1.314418 2.799913 1.224837 14 1 0 -0.503393 3.507213 1.147135 15 1 0 -1.788999 2.985758 2.182408 16 6 0 -0.800693 1.327866 1.204806 17 1 0 0.271971 1.282101 1.099777 18 1 0 -1.031146 0.870009 2.160829 19 6 0 0.735788 1.464371 -1.264869 20 6 0 0.017166 3.638173 -1.228763 21 8 0 1.066597 2.773113 -0.912281 22 8 0 1.514046 0.566342 -1.177809 23 8 0 0.106681 4.819441 -1.104109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370924 0.000000 3 C 2.384918 2.726859 0.000000 4 C 1.399450 2.387434 1.369689 0.000000 5 H 1.073154 2.120124 3.345877 2.143060 0.000000 6 H 2.138629 3.344649 2.124161 1.072749 2.452389 7 C 2.725472 2.261616 2.978419 3.057781 3.288236 8 H 2.766084 2.511648 3.670448 3.364468 2.970315 9 C 3.060337 2.973690 2.260927 2.728565 3.773004 10 H 3.377376 3.675029 2.501375 2.770989 3.929325 11 H 3.359106 3.790621 1.073872 2.122429 4.229817 12 H 2.122943 1.073817 3.790157 3.360204 2.443147 13 C 2.898448 2.560183 1.518709 2.495856 3.970251 14 H 3.832040 3.336794 2.159695 3.372109 4.900504 15 H 3.403895 3.234786 2.094354 2.912203 4.422916 16 C 2.499481 1.518705 2.561578 2.905099 3.459158 17 H 3.372716 2.161691 3.324895 3.828492 4.266605 18 H 2.929021 2.095370 3.250951 3.429755 3.771288 19 C 3.780302 2.825855 3.785459 4.188255 4.442320 20 C 4.184387 3.766701 2.836447 3.788352 5.043157 21 O 4.438524 3.603263 3.624999 4.447122 5.277999 22 O 4.442280 3.297226 4.818440 5.105352 4.982138 23 O 5.100435 4.795048 3.302244 4.450390 5.996439 6 7 8 9 10 6 H 0.000000 7 C 3.764730 0.000000 8 H 3.903650 1.062743 0.000000 9 C 3.295898 1.372942 2.181208 0.000000 10 H 2.982210 2.181585 2.642931 1.063199 0.000000 11 H 2.451241 3.691681 4.411021 2.638309 2.577027 12 H 4.225374 2.634117 2.589134 3.684569 4.415926 13 C 3.458818 3.265435 4.115573 2.909315 3.567639 14 H 4.268358 3.493345 4.483883 2.976968 3.700006 15 H 3.758865 4.304050 5.089291 3.923704 4.461953 16 C 3.976627 2.908343 3.575951 3.246601 4.100998 17 H 4.895485 2.961361 3.702473 3.449508 4.443954 18 H 4.451012 3.922168 4.470584 4.292248 5.086268 19 C 5.043010 1.480973 2.210005 2.310576 3.306897 20 C 4.461116 2.310162 3.307477 1.481500 2.210745 21 O 5.291243 2.307452 3.278392 2.308535 3.279004 22 O 5.993266 2.435600 2.812080 3.476471 4.443879 23 O 5.008151 3.475839 4.444844 2.435619 2.813139 11 12 13 14 15 11 H 0.000000 12 H 4.845837 0.000000 13 C 2.210976 3.528275 0.000000 14 H 2.491489 4.209392 1.078921 0.000000 15 H 2.571776 4.175272 1.084762 1.731036 0.000000 16 C 3.527569 2.212021 1.559242 2.200288 2.163576 17 H 4.192951 2.500644 2.199095 2.356810 2.884811 18 H 4.189548 2.567500 2.163527 2.874185 2.247488 19 C 4.475256 2.957588 3.490795 3.395076 4.535735 20 C 2.982264 4.450129 2.914781 2.435780 3.914584 21 O 4.053522 4.018859 3.199566 2.691648 4.216248 22 O 5.586607 3.044184 4.331483 4.257246 5.296672 23 O 3.067431 5.557557 3.394408 2.676235 4.213928 16 17 18 19 20 16 C 0.000000 17 H 1.078765 0.000000 18 H 1.084767 1.730250 0.000000 19 C 2.911822 2.416588 3.900094 0.000000 20 C 3.453791 3.322364 4.500114 2.289790 0.000000 21 O 3.171367 2.627342 4.179274 1.395191 1.396351 22 O 3.408048 2.691182 4.209123 1.191520 3.417513 23 O 4.283166 4.170996 5.249045 3.417326 1.191194 21 22 23 21 O 0.000000 22 O 2.267279 0.000000 23 O 2.268412 4.480508 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 -2.284799 -0.734839 -0.642776 2 6 0 -1.347721 -1.374403 0.126817 3 6 0 -1.390988 1.351843 0.088452 4 6 0 -2.305553 0.664289 -0.664468 5 1 0 -2.830978 -1.284278 -1.385384 6 1 0 -2.868457 1.167479 -1.426525 7 6 0 0.393979 -0.689768 -1.143091 8 1 0 0.087937 -1.330737 -1.933609 9 6 0 0.379742 0.683090 -1.148106 10 1 0 0.064720 1.312066 -1.945315 11 1 0 -1.276205 2.411906 -0.039184 12 1 0 -1.199074 -2.432905 0.024054 13 6 0 -0.958585 0.792992 1.432770 14 1 0 -0.020723 1.219869 1.752555 15 1 0 -1.703630 1.126747 2.147070 16 6 0 -0.919501 -0.765658 1.450646 17 1 0 0.044190 -1.136022 1.763481 18 1 0 -1.633371 -1.119289 2.186889 19 6 0 1.448526 -1.134482 -0.203175 20 6 0 1.423043 1.155162 -0.208153 21 8 0 1.965569 0.016828 0.391562 22 8 0 1.837522 -2.225024 0.078106 23 8 0 1.785250 2.255173 0.070640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009587 0.9029766 0.6877437 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 824.4697612035 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.017528 -0.000297 0.015542 Ang= -2.68 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) = -605.603568872 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.000947268 0.000507273 0.000500322 2 6 -0.001089067 0.000548426 -0.000426053 3 6 -0.000485384 -0.000194137 0.000311408 4 6 0.000570937 -0.002154640 0.000083485 5 1 -0.000382089 0.000406094 -0.000138255 6 1 -0.000122880 0.000509688 -0.000116836 7 6 0.000149226 0.000612035 0.000501155 8 1 -0.000263949 -0.000277083 -0.000225325 9 6 0.000286048 0.000025006 -0.000228472 10 1 -0.000002933 -0.000072150 -0.000146969 11 1 -0.000007010 0.000055124 -0.000105117 12 1 0.000002002 -0.000156051 0.000267638 13 6 -0.000000504 -0.000104996 0.000001702 14 1 0.000194752 0.000001002 -0.000138266 15 1 0.000036104 0.000036154 0.000041349 16 6 -0.000165580 0.000151446 0.000125193 17 1 0.000002840 -0.000056515 -0.000047614 18 1 -0.000046987 0.000019022 -0.000008686 19 6 0.000416804 -0.000281985 -0.000383187 20 6 -0.000042477 -0.000503803 0.000121077 21 8 -0.000042264 0.000625291 0.000104378 22 8 -0.000313758 0.000490073 -0.000047705 23 8 0.000358900 -0.000185272 -0.000045224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154640 RMS 0.000414956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235817 RMS 0.000196885 Search for a saddle point. Step number 56 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 53 55 56 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06790 0.00087 0.00355 0.00722 0.00960 Eigenvalues --- 0.01576 0.01650 0.01904 0.02198 0.02335 Eigenvalues --- 0.02703 0.02988 0.03143 0.03393 0.03672 Eigenvalues --- 0.03888 0.04406 0.04561 0.04775 0.04934 Eigenvalues --- 0.05080 0.05379 0.05570 0.06022 0.06871 Eigenvalues --- 0.08390 0.09294 0.09836 0.10316 0.10468 Eigenvalues --- 0.11573 0.11874 0.12451 0.13127 0.14551 Eigenvalues --- 0.15381 0.17442 0.19870 0.21054 0.24048 Eigenvalues --- 0.26882 0.27782 0.29030 0.29545 0.29690 Eigenvalues --- 0.29920 0.29984 0.30037 0.30143 0.30315 Eigenvalues --- 0.30374 0.31055 0.31659 0.31909 0.33540 Eigenvalues --- 0.35793 0.36526 0.38567 0.41518 0.44285 Eigenvalues --- 0.66851 0.72554 0.96051 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R1 D65 1 -0.58135 -0.57469 -0.17226 0.13202 -0.12572 D60 R7 R13 D33 D3 1 -0.12199 0.11784 0.11621 -0.11582 0.11181 RFO step: Lambda0=8.866965960D-07 Lambda=-4.54281822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01039572 RMS(Int)= 0.00004452 Iteration 2 RMS(Cart)= 0.00005742 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59067 -0.00075 0.00000 -0.00149 -0.00148 2.58919 R2 2.64458 -0.00124 0.00000 -0.00361 -0.00361 2.64097 R3 2.02797 -0.00002 0.00000 -0.00004 -0.00004 2.02793 R4 4.27384 0.00034 0.00000 -0.00201 -0.00201 4.27182 R5 2.02922 0.00010 0.00000 0.00030 0.00030 2.02952 R6 2.86994 -0.00006 0.00000 0.00029 0.00029 2.87022 R7 2.58834 0.00002 0.00000 0.00041 0.00041 2.58875 R8 4.27253 0.00022 0.00000 -0.00026 -0.00026 4.27227 R9 2.02932 0.00007 0.00000 0.00022 0.00022 2.02955 R10 2.86994 -0.00010 0.00000 0.00018 0.00018 2.87012 R11 2.02720 0.00027 0.00000 0.00082 0.00082 2.02802 R12 2.00829 0.00043 0.00000 0.00117 0.00117 2.00946 R13 2.59448 -0.00047 0.00000 0.00008 0.00009 2.59457 R14 2.79863 0.00015 0.00000 0.00094 0.00094 2.79957 R15 2.00915 0.00006 0.00000 0.00024 0.00024 2.00939 R16 2.79963 0.00006 0.00000 -0.00012 -0.00012 2.79951 R17 2.03887 0.00016 0.00000 0.00016 0.00016 2.03902 R18 2.04990 0.00003 0.00000 0.00001 0.00001 2.04991 R19 2.94654 -0.00038 0.00000 -0.00081 -0.00081 2.94573 R20 2.03857 0.00001 0.00000 0.00037 0.00037 2.03894 R21 2.04991 -0.00001 0.00000 0.00002 0.00002 2.04993 R22 2.63653 0.00010 0.00000 0.00062 0.00062 2.63715 R23 2.25165 -0.00058 0.00000 -0.00067 -0.00067 2.25098 R24 2.63872 -0.00052 0.00000 -0.00165 -0.00166 2.63706 R25 2.25103 -0.00016 0.00000 -0.00012 -0.00012 2.25091 A1 2.07745 0.00009 0.00000 -0.00068 -0.00069 2.07676 A2 2.09150 0.00050 0.00000 0.00462 0.00462 2.09612 A3 2.08701 -0.00059 0.00000 -0.00383 -0.00383 2.08318 A4 1.64082 0.00008 0.00000 0.00294 0.00294 1.64376 A5 2.09528 0.00002 0.00000 0.00032 0.00030 2.09558 A6 2.08871 0.00007 0.00000 -0.00127 -0.00129 2.08743 A7 1.70930 0.00005 0.00000 0.00442 0.00443 1.71373 A8 1.72235 -0.00003 0.00000 -0.00089 -0.00091 1.72144 A9 2.02584 -0.00013 0.00000 -0.00166 -0.00165 2.02419 A10 1.64469 0.00000 0.00000 -0.00061 -0.00061 1.64408 A11 2.09620 0.00010 0.00000 -0.00070 -0.00070 2.09549 A12 2.08515 -0.00006 0.00000 0.00227 0.00226 2.08741 A13 1.71456 -0.00014 0.00000 -0.00072 -0.00071 1.71385 A14 1.72368 0.00010 0.00000 -0.00252 -0.00253 1.72115 A15 2.02419 -0.00002 0.00000 0.00003 0.00003 2.02423 A16 2.07538 0.00015 0.00000 0.00142 0.00140 2.07678 A17 2.08031 0.00037 0.00000 0.00341 0.00342 2.08373 A18 2.10065 -0.00052 0.00000 -0.00512 -0.00511 2.09554 A19 1.58412 -0.00012 0.00000 -0.00423 -0.00421 1.57991 A20 1.87210 -0.00002 0.00000 0.00248 0.00244 1.87454 A21 1.67207 0.00036 0.00000 0.00815 0.00816 1.68023 A22 2.21104 -0.00005 0.00000 -0.00154 -0.00154 2.20950 A23 2.08982 0.00007 0.00000 -0.00001 -0.00002 2.08981 A24 1.88596 -0.00010 0.00000 -0.00086 -0.00087 1.88509 A25 1.87747 -0.00016 0.00000 -0.00279 -0.00283 1.87465 A26 1.57385 0.00007 0.00000 0.00525 0.00527 1.57912 A27 1.68130 0.00017 0.00000 -0.00025 -0.00024 1.68107 A28 2.21101 -0.00009 0.00000 -0.00156 -0.00156 2.20945 A29 1.88494 0.00000 0.00000 0.00013 0.00014 1.88508 A30 2.08965 0.00007 0.00000 0.00022 0.00021 2.08986 A31 1.94364 0.00007 0.00000 0.00084 0.00086 1.94449 A32 1.84845 0.00009 0.00000 0.00123 0.00125 1.84970 A33 1.96614 -0.00021 0.00000 -0.00104 -0.00109 1.96505 A34 1.85472 0.00000 0.00000 -0.00030 -0.00031 1.85441 A35 1.95014 0.00010 0.00000 -0.00099 -0.00098 1.94916 A36 1.89360 -0.00004 0.00000 0.00043 0.00045 1.89405 A37 1.96451 -0.00002 0.00000 0.00052 0.00047 1.96497 A38 1.94664 -0.00006 0.00000 -0.00207 -0.00205 1.94458 A39 1.84980 0.00002 0.00000 -0.00006 -0.00005 1.84974 A40 1.94863 0.00007 0.00000 0.00041 0.00041 1.94905 A41 1.89353 -0.00003 0.00000 0.00053 0.00055 1.89408 A42 1.85370 0.00002 0.00000 0.00077 0.00076 1.85446 A43 1.86150 0.00008 0.00000 0.00016 0.00016 1.86167 A44 2.28780 0.00005 0.00000 0.00033 0.00033 2.28813 A45 2.13371 -0.00013 0.00000 -0.00049 -0.00049 2.13321 A46 1.86120 0.00023 0.00000 0.00054 0.00054 1.86174 A47 2.28747 0.00027 0.00000 0.00090 0.00090 2.28836 A48 2.13431 -0.00050 0.00000 -0.00141 -0.00141 2.13290 A49 1.92373 -0.00022 0.00000 -0.00050 -0.00050 1.92323 D1 -1.17798 -0.00001 0.00000 0.00075 0.00077 -1.17721 D2 -2.95061 -0.00012 0.00000 -0.00626 -0.00626 -2.95688 D3 0.60864 0.00001 0.00000 0.00122 0.00121 0.60985 D4 1.71409 -0.00008 0.00000 0.00066 0.00067 1.71476 D5 -0.05854 -0.00019 0.00000 -0.00635 -0.00636 -0.06490 D6 -2.78248 -0.00006 0.00000 0.00113 0.00112 -2.78136 D7 -0.00401 0.00003 0.00000 0.00360 0.00360 -0.00041 D8 2.89169 -0.00007 0.00000 0.00159 0.00158 2.89327 D9 -2.89673 -0.00005 0.00000 0.00247 0.00247 -2.89426 D10 -0.00103 -0.00015 0.00000 0.00046 0.00045 -0.00058 D11 -1.22938 0.00003 0.00000 -0.00923 -0.00924 -1.23862 D12 1.02267 -0.00008 0.00000 -0.01197 -0.01198 1.01069 D13 2.95942 -0.00006 0.00000 -0.00929 -0.00929 2.95014 D14 0.88432 0.00007 0.00000 -0.00757 -0.00757 0.87676 D15 3.13637 -0.00004 0.00000 -0.01031 -0.01031 3.12606 D16 -1.21006 -0.00001 0.00000 -0.00763 -0.00761 -1.21767 D17 2.94462 -0.00005 0.00000 -0.00842 -0.00841 2.93621 D18 -1.08652 -0.00016 0.00000 -0.01115 -0.01115 -1.09767 D19 0.85024 -0.00014 0.00000 -0.00848 -0.00845 0.84178 D20 -0.55997 -0.00004 0.00000 -0.01289 -0.01290 -0.57287 D21 -2.76600 -0.00007 0.00000 -0.01218 -0.01217 -2.77817 D22 1.50721 -0.00007 0.00000 -0.01201 -0.01201 1.49520 D23 1.18011 0.00005 0.00000 -0.01028 -0.01031 1.16981 D24 -1.02591 0.00002 0.00000 -0.00957 -0.00958 -1.03549 D25 -3.03589 0.00002 0.00000 -0.00940 -0.00941 -3.04531 D26 2.98320 0.00006 0.00000 -0.00616 -0.00617 2.97703 D27 0.77718 0.00003 0.00000 -0.00544 -0.00544 0.77173 D28 -1.23280 0.00003 0.00000 -0.00527 -0.00528 -1.23808 D29 1.17752 0.00008 0.00000 -0.00030 -0.00031 1.17721 D30 -1.71525 0.00005 0.00000 0.00050 0.00048 -1.71476 D31 2.95884 -0.00007 0.00000 -0.00165 -0.00165 2.95719 D32 0.06607 -0.00009 0.00000 -0.00086 -0.00086 0.06522 D33 -0.61226 -0.00003 0.00000 0.00255 0.00256 -0.60970 D34 2.77816 -0.00006 0.00000 0.00334 0.00335 2.78151 D35 -0.99798 0.00016 0.00000 -0.01044 -0.01043 -1.00841 D36 1.25125 0.00005 0.00000 -0.01070 -0.01070 1.24055 D37 -2.93839 0.00014 0.00000 -0.00981 -0.00981 -2.94820 D38 -3.11433 0.00009 0.00000 -0.00946 -0.00945 -3.12378 D39 -0.86510 -0.00003 0.00000 -0.00972 -0.00972 -0.87482 D40 1.22845 0.00007 0.00000 -0.00883 -0.00883 1.21962 D41 1.10864 0.00012 0.00000 -0.00868 -0.00869 1.09995 D42 -2.92532 0.00000 0.00000 -0.00895 -0.00896 -2.93428 D43 -0.83177 0.00009 0.00000 -0.00806 -0.00807 -0.83984 D44 2.79560 -0.00013 0.00000 -0.01610 -0.01611 2.77949 D45 -1.47865 -0.00005 0.00000 -0.01534 -0.01534 -1.49400 D46 0.58867 -0.00015 0.00000 -0.01462 -0.01461 0.57405 D47 1.05106 -0.00018 0.00000 -0.01445 -0.01444 1.03662 D48 3.05999 -0.00009 0.00000 -0.01369 -0.01368 3.04632 D49 -1.15587 -0.00020 0.00000 -0.01297 -0.01295 -1.16882 D50 -0.75832 -0.00007 0.00000 -0.01227 -0.01227 -0.77059 D51 1.25061 0.00001 0.00000 -0.01151 -0.01151 1.23910 D52 -2.96525 -0.00009 0.00000 -0.01079 -0.01078 -2.97603 D53 -0.01475 0.00010 0.00000 0.01341 0.01341 -0.00135 D54 -1.82779 0.00020 0.00000 0.00949 0.00950 -1.81829 D55 1.78249 0.00023 0.00000 0.01205 0.01205 1.79454 D56 1.80758 -0.00010 0.00000 0.00902 0.00901 1.81659 D57 -0.00545 -0.00001 0.00000 0.00510 0.00510 -0.00035 D58 -2.67836 0.00002 0.00000 0.00766 0.00765 -2.67071 D59 -1.79986 -0.00025 0.00000 0.00361 0.00360 -1.79626 D60 2.67029 -0.00015 0.00000 -0.00031 -0.00031 2.66998 D61 -0.00261 -0.00013 0.00000 0.00225 0.00225 -0.00037 D62 -1.85458 0.00003 0.00000 -0.00508 -0.00505 -1.85962 D63 1.26658 0.00000 0.00000 -0.00500 -0.00498 1.26160 D64 2.78427 -0.00005 0.00000 -0.00489 -0.00489 2.77938 D65 -0.37776 -0.00007 0.00000 -0.00482 -0.00483 -0.38259 D66 0.07046 0.00012 0.00000 0.00054 0.00053 0.07099 D67 -3.09157 0.00009 0.00000 0.00061 0.00060 -3.09097 D68 1.86808 -0.00004 0.00000 -0.00738 -0.00741 1.86067 D69 -1.25120 -0.00015 0.00000 -0.00913 -0.00916 -1.26036 D70 -0.06609 0.00007 0.00000 -0.00431 -0.00431 -0.07039 D71 3.09782 -0.00004 0.00000 -0.00606 -0.00605 3.09177 D72 -2.77735 0.00014 0.00000 -0.00140 -0.00140 -2.77875 D73 0.38655 0.00003 0.00000 -0.00315 -0.00314 0.38341 D74 -0.01859 0.00004 0.00000 0.01779 0.01779 -0.00080 D75 2.18637 0.00000 0.00000 0.01574 0.01573 2.20210 D76 -2.05992 0.00004 0.00000 0.01723 0.01723 -2.04269 D77 -2.22203 0.00003 0.00000 0.01829 0.01830 -2.20373 D78 -0.01707 -0.00001 0.00000 0.01625 0.01624 -0.00083 D79 2.01983 0.00003 0.00000 0.01774 0.01774 2.03757 D80 2.02209 0.00000 0.00000 0.01897 0.01897 2.04107 D81 -2.05614 -0.00004 0.00000 0.01693 0.01692 -2.03922 D82 -0.01924 0.00000 0.00000 0.01842 0.01842 -0.00082 D83 -0.11444 -0.00006 0.00000 -0.00335 -0.00334 -0.11778 D84 3.04537 -0.00004 0.00000 -0.00342 -0.00341 3.04196 D85 0.11288 -0.00001 0.00000 0.00469 0.00468 0.11756 D86 -3.04861 0.00010 0.00000 0.00629 0.00627 -3.04234 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.039366 0.001800 NO RMS Displacement 0.010395 0.001200 NO Predicted change in Energy=-2.246014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811124 0.740304 -0.166567 2 6 0 -1.505228 0.476985 0.153713 3 6 0 -2.376491 3.059390 0.177646 4 6 0 -3.257708 2.064516 -0.154507 5 1 0 -3.411988 -0.013284 -0.638463 6 1 0 -4.194524 2.308609 -0.617662 7 6 0 -0.676239 1.487229 -1.690813 8 1 0 -1.047525 0.699479 -2.301005 9 6 0 -1.113910 2.788527 -1.678070 10 1 0 -1.889130 3.202436 -2.276709 11 1 0 -2.646367 4.088433 0.030362 12 1 0 -1.097531 -0.502659 -0.012116 13 6 0 -1.305705 2.795299 1.221886 14 1 0 -0.487647 3.493175 1.132437 15 1 0 -1.769823 2.993106 2.182192 16 6 0 -0.806917 1.318509 1.207812 17 1 0 0.266106 1.261269 1.110340 18 1 0 -1.049763 0.863642 2.162202 19 6 0 0.740646 1.476325 -1.258291 20 6 0 0.010816 3.645681 -1.236565 21 8 0 1.063411 2.789024 -0.911717 22 8 0 1.524556 0.584153 -1.166686 23 8 0 0.096856 4.828325 -1.123708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370139 0.000000 3 C 2.384439 2.725525 0.000000 4 C 1.397541 2.384626 1.369906 0.000000 5 H 1.073135 2.122178 3.343593 2.138988 0.000000 6 H 2.139360 3.343976 2.121658 1.073182 2.450302 7 C 2.727446 2.260551 2.975514 3.059000 3.292917 8 H 2.769075 2.506917 3.671381 3.369820 2.977039 9 C 3.059476 2.975195 2.260787 2.727876 3.769892 10 H 3.371182 3.671841 2.506360 2.769767 3.917117 11 H 3.357959 3.789455 1.073989 2.122299 4.225824 12 H 2.122549 1.073973 3.789452 3.358129 2.447143 13 C 2.901223 2.560348 1.518804 2.497762 3.973093 14 H 3.829394 3.330281 2.160446 3.372021 4.897256 15 H 3.417029 3.242777 2.095386 2.921684 4.437475 16 C 2.498016 1.518857 2.560366 2.901519 3.459595 17 H 3.372127 2.160523 3.329636 3.829139 4.267455 18 H 2.922459 2.095467 3.243453 3.418225 3.767337 19 C 3.787962 2.834852 3.779491 4.189408 4.455052 20 C 4.189207 3.777816 2.836011 3.788690 5.045923 21 O 4.445732 3.616431 3.618389 4.446386 5.287419 22 O 4.452275 3.306740 4.811673 5.107449 5.000542 23 O 5.107287 4.809640 3.307582 4.453211 5.999052 6 7 8 9 10 6 H 0.000000 7 C 3.768906 0.000000 8 H 3.914913 1.063361 0.000000 9 C 3.293171 1.372987 2.180957 0.000000 10 H 2.977618 2.180897 2.640773 1.063323 0.000000 11 H 2.446324 3.689188 4.413227 2.637597 2.584758 12 H 4.226260 2.637265 2.585855 3.688845 4.413926 13 C 3.459203 3.254396 4.107296 2.906300 3.570198 14 H 4.266964 3.468447 4.461695 2.964403 3.697426 15 H 3.766549 4.296948 5.087385 3.920930 4.465406 16 C 3.973479 2.906470 3.571118 3.253231 4.106367 17 H 4.896951 2.964040 3.698447 3.465861 4.459291 18 H 4.439042 3.920983 4.466226 4.296160 5.087085 19 C 5.045692 1.481471 2.210949 2.310295 3.306411 20 C 4.455972 2.310260 3.306542 1.481434 2.210918 21 O 5.288020 2.308255 3.279080 2.308252 3.278965 22 O 5.998588 2.435930 2.813464 3.475958 4.443064 23 O 5.002100 3.475947 4.443310 2.435990 2.813728 11 12 13 14 15 11 H 0.000000 12 H 4.845495 0.000000 13 C 2.211176 3.527411 0.000000 14 H 2.495791 4.201030 1.079005 0.000000 15 H 2.568743 4.181787 1.084767 1.730905 0.000000 16 C 3.527384 2.211184 1.558812 2.199270 2.163534 17 H 4.200203 2.496169 2.199154 2.355851 2.879780 18 H 4.182483 2.568408 2.163562 2.879382 2.248000 19 C 4.467167 2.974597 3.475417 3.360352 4.521062 20 C 2.976869 4.465023 2.915537 2.425673 3.909530 21 O 4.042083 4.039076 3.188262 2.660860 4.200136 22 O 5.577589 3.064235 4.313331 4.218689 5.279297 23 O 3.066690 5.575087 3.406198 2.685975 4.216811 16 17 18 19 20 16 C 0.000000 17 H 1.078960 0.000000 18 H 1.084776 1.730905 0.000000 19 C 2.915737 2.425253 3.909056 0.000000 20 C 3.472663 3.355377 4.518427 2.288936 0.000000 21 O 3.186369 2.656774 4.197807 1.395517 1.395473 22 O 3.407827 2.688314 4.217432 1.191167 3.416028 23 O 4.309478 4.212304 5.275477 3.415916 1.191128 21 22 23 21 O 0.000000 22 O 2.266963 0.000000 23 O 2.266698 4.478077 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 -2.296826 -0.701644 -0.653202 2 6 0 -1.370371 -1.363616 0.108870 3 6 0 -1.373984 1.361905 0.105533 4 6 0 -2.298433 0.695895 -0.655037 5 1 0 -2.850925 -1.229384 -1.405588 6 1 0 -2.853163 1.220915 -1.408925 7 6 0 0.386318 -0.686821 -1.142563 8 1 0 0.076717 -1.321260 -1.937780 9 6 0 0.385409 0.686166 -1.143095 10 1 0 0.075249 1.319512 -1.938915 11 1 0 -1.245481 2.421919 -0.009836 12 1 0 -1.239196 -2.423568 -0.003888 13 6 0 -0.942021 0.780761 1.440615 14 1 0 0.009154 1.181345 1.755338 15 1 0 -1.671351 1.124899 2.166126 16 6 0 -0.939329 -0.778048 1.442376 17 1 0 0.013487 -1.174501 1.757212 18 1 0 -1.666872 -1.123095 2.169262 19 6 0 1.438457 -1.143745 -0.205023 20 6 0 1.436572 1.145190 -0.205545 21 8 0 1.966526 0.001321 0.392835 22 8 0 1.818460 -2.238014 0.072562 23 8 0 1.814717 2.240062 0.072031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022640 0.9011858 0.6868017 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 824.3452668820 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003693 -0.000006 0.005233 Ang= -0.73 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) = -605.603591038 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.000050254 -0.000035101 -0.000007456 2 6 -0.000093436 0.000001405 -0.000009223 3 6 0.000079857 0.000108907 0.000058639 4 6 -0.000065493 0.000022396 -0.000050730 5 1 0.000032854 -0.000043577 0.000002708 6 1 -0.000001174 -0.000049030 0.000027301 7 6 0.000072818 -0.000129955 0.000008975 8 1 0.000021784 0.000023946 0.000026357 9 6 -0.000052753 0.000136718 -0.000024192 10 1 0.000010388 0.000008165 0.000008346 11 1 0.000002133 -0.000009192 -0.000005939 12 1 -0.000016412 -0.000009251 -0.000004962 13 6 0.000006812 0.000018564 0.000029282 14 1 -0.000013649 -0.000018279 -0.000012280 15 1 -0.000005618 -0.000001848 0.000008906 16 6 -0.000019875 -0.000004749 -0.000001802 17 1 0.000000341 0.000001523 -0.000006087 18 1 -0.000004279 0.000002791 -0.000003720 19 6 -0.000005703 -0.000026459 -0.000004371 20 6 -0.000005766 -0.000028557 0.000034283 21 8 0.000033369 -0.000072833 -0.000043750 22 8 0.000004997 0.000010041 -0.000003312 23 8 -0.000031448 0.000094377 -0.000026974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136718 RMS 0.000041534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139909 RMS 0.000024336 Search for a saddle point. Step number 57 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07010 0.00068 0.00406 0.00864 0.00916 Eigenvalues --- 0.01623 0.01786 0.01918 0.02238 0.02322 Eigenvalues --- 0.02773 0.03005 0.03155 0.03405 0.03670 Eigenvalues --- 0.03889 0.04423 0.04616 0.04777 0.04969 Eigenvalues --- 0.05074 0.05376 0.05567 0.06091 0.06920 Eigenvalues --- 0.08394 0.09287 0.09836 0.10310 0.10480 Eigenvalues --- 0.11600 0.11879 0.12697 0.13122 0.14553 Eigenvalues --- 0.15341 0.17446 0.19853 0.21074 0.24046 Eigenvalues --- 0.26902 0.27784 0.29031 0.29540 0.29698 Eigenvalues --- 0.29922 0.29985 0.30046 0.30145 0.30338 Eigenvalues --- 0.30379 0.31068 0.31733 0.31892 0.33566 Eigenvalues --- 0.35806 0.36531 0.38599 0.41945 0.44329 Eigenvalues --- 0.67209 0.72077 0.96127 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D65 D60 1 -0.60192 -0.54993 -0.17831 -0.13533 -0.13245 R1 D33 R7 R13 D46 1 0.12356 -0.11854 0.11814 0.11410 0.11329 RFO step: Lambda0=2.572456637D-09 Lambda=-4.78989160D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141009 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58919 -0.00009 0.00000 -0.00012 -0.00012 2.58907 R2 2.64097 0.00005 0.00000 0.00020 0.00020 2.64117 R3 2.02793 0.00001 0.00000 0.00003 0.00003 2.02796 R4 4.27182 0.00002 0.00000 0.00030 0.00030 4.27212 R5 2.02952 0.00000 0.00000 -0.00001 -0.00001 2.02951 R6 2.87022 0.00001 0.00000 -0.00008 -0.00008 2.87015 R7 2.58875 0.00011 0.00000 0.00030 0.00030 2.58905 R8 4.27227 0.00002 0.00000 -0.00032 -0.00032 4.27195 R9 2.02955 -0.00001 0.00000 -0.00004 -0.00004 2.02951 R10 2.87012 0.00000 0.00000 0.00005 0.00005 2.87018 R11 2.02802 -0.00002 0.00000 -0.00010 -0.00010 2.02792 R12 2.00946 -0.00004 0.00000 -0.00014 -0.00014 2.00932 R13 2.59457 0.00014 0.00000 0.00022 0.00022 2.59479 R14 2.79957 -0.00001 0.00000 -0.00003 -0.00003 2.79954 R15 2.00939 -0.00001 0.00000 -0.00004 -0.00004 2.00935 R16 2.79951 -0.00001 0.00000 -0.00006 -0.00006 2.79945 R17 2.03902 -0.00002 0.00000 -0.00008 -0.00008 2.03894 R18 2.04991 0.00001 0.00000 0.00001 0.00001 2.04992 R19 2.94573 0.00001 0.00000 0.00004 0.00004 2.94577 R20 2.03894 0.00000 0.00000 0.00003 0.00003 2.03897 R21 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.63715 0.00000 0.00000 -0.00001 -0.00001 2.63714 R23 2.25098 0.00000 0.00000 -0.00001 -0.00001 2.25097 R24 2.63706 0.00007 0.00000 0.00017 0.00017 2.63723 R25 2.25091 0.00009 0.00000 0.00008 0.00008 2.25099 A1 2.07676 0.00001 0.00000 -0.00002 -0.00002 2.07674 A2 2.09612 -0.00006 0.00000 -0.00038 -0.00038 2.09575 A3 2.08318 0.00005 0.00000 0.00046 0.00046 2.08365 A4 1.64376 0.00001 0.00000 0.00026 0.00026 1.64402 A5 2.09558 -0.00002 0.00000 -0.00012 -0.00012 2.09546 A6 2.08743 0.00000 0.00000 -0.00005 -0.00005 2.08738 A7 1.71373 -0.00001 0.00000 0.00009 0.00009 1.71382 A8 1.72144 0.00000 0.00000 -0.00028 -0.00028 1.72116 A9 2.02419 0.00001 0.00000 0.00013 0.00013 2.02432 A10 1.64408 -0.00002 0.00000 -0.00021 -0.00021 1.64387 A11 2.09549 0.00001 0.00000 -0.00009 -0.00009 2.09540 A12 2.08741 -0.00002 0.00000 0.00011 0.00011 2.08752 A13 1.71385 -0.00001 0.00000 0.00001 0.00001 1.71386 A14 1.72115 0.00002 0.00000 0.00001 0.00001 1.72116 A15 2.02423 0.00001 0.00000 0.00006 0.00006 2.02429 A16 2.07678 -0.00001 0.00000 0.00000 -0.00001 2.07677 A17 2.08373 -0.00003 0.00000 -0.00030 -0.00030 2.08343 A18 2.09554 0.00005 0.00000 0.00038 0.00038 2.09592 A19 1.57991 -0.00002 0.00000 -0.00067 -0.00067 1.57924 A20 1.87454 -0.00001 0.00000 0.00012 0.00012 1.87466 A21 1.68023 0.00004 0.00000 0.00110 0.00110 1.68133 A22 2.20950 0.00001 0.00000 -0.00005 -0.00005 2.20944 A23 2.08981 -0.00001 0.00000 -0.00008 -0.00008 2.08973 A24 1.88509 0.00000 0.00000 -0.00006 -0.00006 1.88503 A25 1.87465 -0.00001 0.00000 -0.00011 -0.00011 1.87454 A26 1.57912 0.00000 0.00000 0.00045 0.00045 1.57957 A27 1.68107 0.00002 0.00000 -0.00013 -0.00013 1.68094 A28 2.20945 0.00001 0.00000 0.00005 0.00005 2.20950 A29 1.88508 -0.00001 0.00000 0.00005 0.00005 1.88514 A30 2.08986 -0.00001 0.00000 -0.00024 -0.00024 2.08962 A31 1.94449 0.00000 0.00000 -0.00003 -0.00003 1.94446 A32 1.84970 0.00001 0.00000 0.00012 0.00012 1.84982 A33 1.96505 -0.00001 0.00000 0.00001 0.00001 1.96506 A34 1.85441 0.00000 0.00000 0.00008 0.00008 1.85449 A35 1.94916 0.00001 0.00000 -0.00020 -0.00020 1.94896 A36 1.89405 0.00000 0.00000 0.00004 0.00004 1.89409 A37 1.96497 0.00003 0.00000 0.00007 0.00007 1.96504 A38 1.94458 -0.00001 0.00000 -0.00016 -0.00016 1.94442 A39 1.84974 -0.00001 0.00000 0.00001 0.00001 1.84975 A40 1.94905 -0.00001 0.00000 0.00000 0.00000 1.94904 A41 1.89408 -0.00001 0.00000 0.00000 0.00000 1.89408 A42 1.85446 0.00001 0.00000 0.00009 0.00009 1.85455 A43 1.86167 0.00000 0.00000 0.00005 0.00005 1.86172 A44 2.28813 0.00001 0.00000 0.00002 0.00002 2.28815 A45 2.13321 -0.00001 0.00000 -0.00006 -0.00006 2.13315 A46 1.86174 -0.00002 0.00000 -0.00008 -0.00008 1.86166 A47 2.28836 -0.00004 0.00000 -0.00022 -0.00022 2.28815 A48 2.13290 0.00006 0.00000 0.00031 0.00031 2.13321 A49 1.92323 0.00003 0.00000 0.00004 0.00004 1.92326 D1 -1.17721 -0.00001 0.00000 0.00004 0.00004 -1.17717 D2 -2.95688 -0.00001 0.00000 -0.00020 -0.00020 -2.95708 D3 0.60985 -0.00001 0.00000 -0.00014 -0.00014 0.60972 D4 1.71476 0.00000 0.00000 0.00043 0.00043 1.71519 D5 -0.06490 0.00001 0.00000 0.00019 0.00019 -0.06472 D6 -2.78136 0.00001 0.00000 0.00025 0.00025 -2.78111 D7 -0.00041 0.00000 0.00000 0.00060 0.00060 0.00019 D8 2.89327 0.00002 0.00000 0.00100 0.00100 2.89427 D9 -2.89426 0.00000 0.00000 0.00034 0.00034 -2.89392 D10 -0.00058 0.00002 0.00000 0.00073 0.00073 0.00016 D11 -1.23862 0.00001 0.00000 -0.00149 -0.00149 -1.24011 D12 1.01069 0.00001 0.00000 -0.00179 -0.00179 1.00890 D13 2.95014 0.00002 0.00000 -0.00141 -0.00141 2.94873 D14 0.87676 -0.00001 0.00000 -0.00155 -0.00155 0.87521 D15 3.12606 0.00000 0.00000 -0.00185 -0.00185 3.12422 D16 -1.21767 0.00001 0.00000 -0.00146 -0.00146 -1.21913 D17 2.93621 0.00000 0.00000 -0.00145 -0.00145 2.93476 D18 -1.09767 0.00001 0.00000 -0.00175 -0.00175 -1.09942 D19 0.84178 0.00002 0.00000 -0.00137 -0.00137 0.84042 D20 -0.57287 -0.00001 0.00000 -0.00106 -0.00106 -0.57393 D21 -2.77817 -0.00001 0.00000 -0.00098 -0.00098 -2.77915 D22 1.49520 -0.00001 0.00000 -0.00102 -0.00102 1.49418 D23 1.16981 0.00001 0.00000 -0.00093 -0.00094 1.16887 D24 -1.03549 0.00000 0.00000 -0.00086 -0.00086 -1.03634 D25 -3.04531 0.00001 0.00000 -0.00089 -0.00089 -3.04620 D26 2.97703 0.00000 0.00000 -0.00094 -0.00094 2.97609 D27 0.77173 0.00000 0.00000 -0.00086 -0.00086 0.77087 D28 -1.23808 0.00000 0.00000 -0.00090 -0.00090 -1.23898 D29 1.17721 0.00001 0.00000 0.00001 0.00001 1.17722 D30 -1.71476 0.00001 0.00000 -0.00029 -0.00029 -1.71505 D31 2.95719 0.00000 0.00000 -0.00012 -0.00012 2.95707 D32 0.06522 -0.00001 0.00000 -0.00042 -0.00042 0.06480 D33 -0.60970 0.00000 0.00000 0.00011 0.00011 -0.60960 D34 2.78151 -0.00001 0.00000 -0.00019 -0.00019 2.78132 D35 -1.00841 0.00000 0.00000 -0.00179 -0.00179 -1.01020 D36 1.24055 0.00001 0.00000 -0.00158 -0.00158 1.23896 D37 -2.94820 0.00001 0.00000 -0.00178 -0.00178 -2.94997 D38 -3.12378 0.00000 0.00000 -0.00165 -0.00165 -3.12544 D39 -0.87482 0.00001 0.00000 -0.00145 -0.00145 -0.87627 D40 1.21962 0.00000 0.00000 -0.00164 -0.00164 1.21798 D41 1.09995 -0.00002 0.00000 -0.00173 -0.00173 1.09822 D42 -2.93428 -0.00001 0.00000 -0.00152 -0.00152 -2.93580 D43 -0.83984 -0.00002 0.00000 -0.00171 -0.00171 -0.84155 D44 2.77949 -0.00001 0.00000 -0.00153 -0.00154 2.77796 D45 -1.49400 0.00000 0.00000 -0.00139 -0.00139 -1.49539 D46 0.57405 -0.00001 0.00000 -0.00126 -0.00126 0.57280 D47 1.03662 0.00000 0.00000 -0.00132 -0.00132 1.03530 D48 3.04632 0.00001 0.00000 -0.00117 -0.00117 3.04514 D49 -1.16882 0.00000 0.00000 -0.00104 -0.00104 -1.16986 D50 -0.77059 -0.00001 0.00000 -0.00136 -0.00136 -0.77195 D51 1.23910 0.00000 0.00000 -0.00121 -0.00121 1.23789 D52 -2.97603 0.00000 0.00000 -0.00108 -0.00108 -2.97711 D53 -0.00135 0.00002 0.00000 0.00208 0.00208 0.00073 D54 -1.81829 0.00003 0.00000 0.00154 0.00154 -1.81675 D55 1.79454 0.00004 0.00000 0.00191 0.00191 1.79646 D56 1.81659 -0.00001 0.00000 0.00126 0.00126 1.81785 D57 -0.00035 0.00000 0.00000 0.00072 0.00072 0.00037 D58 -2.67071 0.00001 0.00000 0.00109 0.00109 -2.66961 D59 -1.79626 -0.00002 0.00000 0.00082 0.00082 -1.79544 D60 2.66998 -0.00001 0.00000 0.00028 0.00028 2.67027 D61 -0.00037 0.00000 0.00000 0.00065 0.00065 0.00029 D62 -1.85962 -0.00001 0.00000 -0.00109 -0.00109 -1.86072 D63 1.26160 0.00000 0.00000 -0.00098 -0.00098 1.26061 D64 2.77938 -0.00001 0.00000 -0.00095 -0.00095 2.77843 D65 -0.38259 0.00000 0.00000 -0.00084 -0.00084 -0.38343 D66 0.07099 -0.00001 0.00000 -0.00055 -0.00055 0.07044 D67 -3.09097 0.00001 0.00000 -0.00044 -0.00044 -3.09141 D68 1.86067 0.00001 0.00000 -0.00067 -0.00068 1.85999 D69 -1.26036 -0.00001 0.00000 -0.00127 -0.00128 -1.26163 D70 -0.07039 0.00001 0.00000 -0.00052 -0.00052 -0.07091 D71 3.09177 -0.00001 0.00000 -0.00112 -0.00112 3.09065 D72 -2.77875 0.00002 0.00000 -0.00026 -0.00026 -2.77902 D73 0.38341 -0.00001 0.00000 -0.00086 -0.00086 0.38254 D74 -0.00080 -0.00001 0.00000 0.00156 0.00156 0.00076 D75 2.20210 0.00000 0.00000 0.00139 0.00139 2.20349 D76 -2.04269 -0.00001 0.00000 0.00150 0.00150 -2.04118 D77 -2.20373 0.00000 0.00000 0.00174 0.00174 -2.20198 D78 -0.00083 0.00000 0.00000 0.00158 0.00158 0.00075 D79 2.03757 0.00000 0.00000 0.00169 0.00169 2.03926 D80 2.04107 0.00000 0.00000 0.00174 0.00174 2.04280 D81 -2.03922 0.00000 0.00000 0.00157 0.00157 -2.03765 D82 -0.00082 0.00000 0.00000 0.00168 0.00168 0.00086 D83 -0.11778 0.00001 0.00000 0.00022 0.00022 -0.11756 D84 3.04196 0.00000 0.00000 0.00012 0.00012 3.04208 D85 0.11756 -0.00002 0.00000 0.00017 0.00017 0.11773 D86 -3.04234 0.00000 0.00000 0.00069 0.00069 -3.04165 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-2.382217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811717 0.740504 -0.166948 2 6 0 -1.506102 0.476395 0.153557 3 6 0 -2.375773 3.059469 0.178006 4 6 0 -3.257680 2.065034 -0.154293 5 1 0 -3.412602 -0.012923 -0.639109 6 1 0 -4.194674 2.309374 -0.616839 7 6 0 -0.675476 1.487264 -1.690085 8 1 0 -1.045783 0.699035 -2.300119 9 6 0 -1.114242 2.788325 -1.678176 10 1 0 -1.889837 3.201237 -2.276980 11 1 0 -2.645219 4.088648 0.031028 12 1 0 -1.098998 -0.503442 -0.012561 13 6 0 -1.304663 2.794580 1.221752 14 1 0 -0.485702 3.491190 1.131238 15 1 0 -1.767800 2.993582 2.182290 16 6 0 -0.807719 1.317141 1.208171 17 1 0 0.265317 1.258543 1.111468 18 1 0 -1.051918 0.862634 2.162388 19 6 0 0.741327 1.477847 -1.257321 20 6 0 0.009913 3.646796 -1.237880 21 8 0 1.063174 2.791141 -0.912164 22 8 0 1.525889 0.586363 -1.164665 23 8 0 0.095054 4.829739 -1.127048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370076 0.000000 3 C 2.384667 2.725655 0.000000 4 C 1.397649 2.384653 1.370067 0.000000 5 H 1.073149 2.121907 3.343992 2.139381 0.000000 6 H 2.139235 3.343911 2.121986 1.073130 2.450550 7 C 2.727842 2.260710 2.975332 3.059453 3.293473 8 H 2.769596 2.506389 3.671733 3.370907 2.977863 9 C 3.059215 2.975536 2.260617 2.727581 3.769497 10 H 3.370060 3.671447 2.506629 2.769071 3.915643 11 H 3.358122 3.789587 1.073971 2.122372 4.226208 12 H 2.122415 1.073969 3.789565 3.358134 2.446617 13 C 2.901539 2.560391 1.518831 2.498002 3.973447 14 H 3.829087 3.329575 2.160417 3.371999 4.896905 15 H 3.418339 3.243528 2.095501 2.922595 4.439001 16 C 2.497893 1.518817 2.560417 2.901372 3.459324 17 H 3.372068 2.160387 3.330171 3.829371 4.267109 18 H 2.921920 2.095439 3.242906 3.417332 3.766671 19 C 3.789025 2.836268 3.778624 4.189692 4.456423 20 C 4.189871 3.779661 2.835698 3.788574 5.046352 21 O 4.446936 3.618699 3.617572 4.446502 5.288658 22 O 4.453540 3.307985 4.810611 5.107823 5.002403 23 O 5.108126 4.811990 3.307870 4.453164 5.999425 6 7 8 9 10 6 H 0.000000 7 C 3.769944 0.000000 8 H 3.916904 1.063284 0.000000 9 C 3.293158 1.373105 2.180970 0.000000 10 H 2.977207 2.181014 2.640828 1.063302 0.000000 11 H 2.446703 3.689081 4.413832 2.637444 2.585537 12 H 4.226144 2.637493 2.584900 3.689205 4.413351 13 C 3.459481 3.253267 4.106325 2.906180 3.570564 14 H 4.267194 3.465776 4.459152 2.963426 3.697515 15 H 3.767357 4.296214 5.087067 3.920773 4.465770 16 C 3.973242 2.906255 3.570270 3.254126 4.106954 17 H 4.897224 2.964136 3.697426 3.467784 4.460978 18 H 4.437800 3.920895 4.465509 4.296754 5.087156 19 C 5.046361 1.481453 2.210823 2.310326 3.306478 20 C 4.455664 2.310373 3.306378 1.481403 2.210723 21 O 5.288127 2.308281 3.278876 2.308229 3.278898 22 O 5.999476 2.435918 2.813441 3.476006 4.443196 23 O 5.001431 3.476042 4.443008 2.435880 2.813210 11 12 13 14 15 11 H 0.000000 12 H 4.845615 0.000000 13 C 2.211228 3.527432 0.000000 14 H 2.496184 4.200178 1.078961 0.000000 15 H 2.568455 4.182564 1.084772 1.730925 0.000000 16 C 3.527509 2.211233 1.558834 2.199115 2.163589 17 H 4.200960 2.495873 2.199183 2.355660 2.879338 18 H 4.181921 2.568809 2.163582 2.879788 2.248071 19 C 4.465962 2.976866 3.473567 3.356243 4.519303 20 C 2.975750 4.467165 2.916191 2.425401 3.909541 21 O 4.040460 4.042097 3.187517 2.657927 4.198933 22 O 5.576183 3.066765 4.310827 4.213750 5.276855 23 O 3.065853 5.577693 3.408510 2.688651 4.218224 16 17 18 19 20 16 C 0.000000 17 H 1.078977 0.000000 18 H 1.084776 1.730977 0.000000 19 C 2.916166 2.426076 3.910067 0.000000 20 C 3.475483 3.359824 4.521157 2.289035 0.000000 21 O 3.188846 2.660924 4.200669 1.395514 1.395563 22 O 3.407361 2.687312 4.217901 1.191161 3.416107 23 O 4.313536 4.218221 5.279569 3.416112 1.191171 21 22 23 21 O 0.000000 22 O 2.266915 0.000000 23 O 2.267006 4.478274 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 -2.298340 -0.696842 -0.655066 2 6 0 -1.373647 -1.362234 0.106054 3 6 0 -1.371338 1.363419 0.108235 4 6 0 -2.297221 0.700806 -0.653846 5 1 0 -2.853099 -1.222296 -1.408585 6 1 0 -2.851312 1.228252 -1.406437 7 6 0 0.385562 -0.686299 -1.142588 8 1 0 0.075635 -1.319715 -1.938392 9 6 0 0.386260 0.686805 -1.142139 10 1 0 0.076695 1.321113 -1.937395 11 1 0 -1.240763 2.423395 -0.004966 12 1 0 -1.244684 -2.422217 -0.008897 13 6 0 -0.940255 0.778559 1.442009 14 1 0 0.012385 1.175554 1.756694 15 1 0 -1.667981 1.123576 2.168720 16 6 0 -0.942155 -0.780273 1.440947 17 1 0 0.009262 -1.180104 1.755800 18 1 0 -1.671351 -1.124492 2.166568 19 6 0 1.437102 -1.145040 -0.205293 20 6 0 1.438462 1.143995 -0.204907 21 8 0 1.966963 -0.000968 0.392876 22 8 0 1.815593 -2.239930 0.071882 23 8 0 1.818524 2.238343 0.072299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022502 0.9009475 0.6866187 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 824.2969511929 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000600 0.000040 0.000714 Ang= -0.11 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) = -605.603591215 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000037646 0.000036587 0.000012955 2 6 -0.000027201 0.000029807 -0.000015315 3 6 -0.000013499 -0.000027392 -0.000016424 4 6 0.000034510 -0.000066849 0.000010462 5 1 -0.000012709 0.000013761 -0.000001559 6 1 -0.000008724 0.000015661 -0.000003933 7 6 0.000018583 -0.000013825 0.000008158 8 1 -0.000006376 -0.000021907 -0.000007799 9 6 -0.000021292 0.000032257 0.000009597 10 1 -0.000006659 0.000000805 -0.000007011 11 1 0.000000074 0.000007425 0.000001451 12 1 -0.000001976 -0.000007740 0.000003913 13 6 -0.000004131 -0.000003922 0.000002862 14 1 0.000004082 0.000005255 0.000004295 15 1 -0.000002934 -0.000004256 -0.000000897 16 6 -0.000011053 0.000000814 0.000001428 17 1 0.000002603 0.000000105 -0.000001860 18 1 0.000002803 0.000001335 0.000000823 19 6 -0.000025309 0.000000894 0.000010923 20 6 0.000019822 -0.000003423 -0.000019585 21 8 0.000002094 0.000032080 -0.000012136 22 8 0.000012188 -0.000006024 0.000000332 23 8 0.000007459 -0.000021449 0.000019321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066849 RMS 0.000016823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050567 RMS 0.000008298 Search for a saddle point. Step number 58 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06789 0.00080 0.00410 0.00852 0.01086 Eigenvalues --- 0.01606 0.01744 0.01899 0.02218 0.02310 Eigenvalues --- 0.02712 0.03008 0.03159 0.03412 0.03658 Eigenvalues --- 0.03890 0.04409 0.04640 0.04764 0.04958 Eigenvalues --- 0.05072 0.05363 0.05536 0.06081 0.06911 Eigenvalues --- 0.08395 0.09273 0.09835 0.10294 0.10483 Eigenvalues --- 0.11603 0.11909 0.12910 0.13127 0.14529 Eigenvalues --- 0.15338 0.17442 0.19824 0.21075 0.24032 Eigenvalues --- 0.26966 0.27804 0.29031 0.29528 0.29701 Eigenvalues --- 0.29933 0.29984 0.30048 0.30147 0.30341 Eigenvalues --- 0.30379 0.31095 0.31637 0.32058 0.33692 Eigenvalues --- 0.35848 0.36525 0.38648 0.42144 0.44330 Eigenvalues --- 0.67396 0.71830 0.96155 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D65 1 -0.60020 -0.55673 -0.17591 -0.13483 -0.12891 R1 D33 R7 D58 D46 1 0.12101 -0.11720 0.11635 0.11394 0.10760 RFO step: Lambda0=2.522935243D-09 Lambda=-7.84461526D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053382 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58907 -0.00003 0.00000 -0.00008 -0.00008 2.58898 R2 2.64117 -0.00005 0.00000 -0.00012 -0.00012 2.64106 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27212 -0.00001 0.00000 -0.00004 -0.00004 4.27209 R5 2.02951 0.00001 0.00000 0.00002 0.00002 2.02953 R6 2.87015 -0.00001 0.00000 0.00001 0.00001 2.87016 R7 2.58905 -0.00002 0.00000 -0.00005 -0.00005 2.58900 R8 4.27195 0.00000 0.00000 0.00013 0.00013 4.27208 R9 2.02951 0.00001 0.00000 0.00001 0.00001 2.02952 R10 2.87018 0.00000 0.00000 -0.00001 -0.00001 2.87016 R11 2.02792 0.00001 0.00000 0.00003 0.00003 2.02796 R12 2.00932 0.00002 0.00000 0.00005 0.00005 2.00936 R13 2.59479 0.00002 0.00000 0.00003 0.00003 2.59482 R14 2.79954 0.00000 0.00000 -0.00002 -0.00002 2.79953 R15 2.00935 0.00001 0.00000 0.00002 0.00002 2.00937 R16 2.79945 0.00001 0.00000 0.00007 0.00007 2.79951 R17 2.03894 0.00001 0.00000 0.00003 0.00003 2.03897 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R19 2.94577 -0.00001 0.00000 -0.00001 -0.00001 2.94575 R20 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R21 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R22 2.63714 0.00001 0.00000 -0.00001 -0.00001 2.63713 R23 2.25097 0.00001 0.00000 0.00000 0.00000 2.25097 R24 2.63723 -0.00002 0.00000 -0.00008 -0.00008 2.63715 R25 2.25099 -0.00002 0.00000 -0.00001 -0.00001 2.25098 A1 2.07674 0.00001 0.00000 0.00003 0.00003 2.07677 A2 2.09575 0.00001 0.00000 0.00008 0.00008 2.09583 A3 2.08365 -0.00002 0.00000 -0.00012 -0.00012 2.08353 A4 1.64402 0.00000 0.00000 -0.00008 -0.00008 1.64395 A5 2.09546 0.00000 0.00000 -0.00003 -0.00003 2.09543 A6 2.08738 0.00000 0.00000 0.00007 0.00007 2.08745 A7 1.71382 0.00000 0.00000 0.00006 0.00006 1.71388 A8 1.72116 0.00001 0.00000 0.00002 0.00002 1.72118 A9 2.02432 0.00000 0.00000 -0.00004 -0.00004 2.02428 A10 1.64387 0.00000 0.00000 0.00008 0.00008 1.64394 A11 2.09540 0.00001 0.00000 0.00004 0.00004 2.09543 A12 2.08752 0.00000 0.00000 -0.00007 -0.00007 2.08745 A13 1.71386 0.00000 0.00000 0.00000 0.00000 1.71387 A14 1.72116 0.00001 0.00000 0.00001 0.00001 1.72117 A15 2.02429 0.00000 0.00000 0.00000 0.00000 2.02429 A16 2.07677 0.00001 0.00000 0.00001 0.00001 2.07678 A17 2.08343 0.00001 0.00000 0.00008 0.00008 2.08351 A18 2.09592 -0.00002 0.00000 -0.00008 -0.00008 2.09583 A19 1.57924 0.00000 0.00000 0.00008 0.00008 1.57932 A20 1.87466 -0.00001 0.00000 -0.00008 -0.00008 1.87458 A21 1.68133 0.00001 0.00000 -0.00016 -0.00016 1.68117 A22 2.20944 0.00000 0.00000 0.00005 0.00005 2.20950 A23 2.08973 0.00000 0.00000 -0.00003 -0.00003 2.08970 A24 1.88503 0.00000 0.00000 0.00004 0.00004 1.88507 A25 1.87454 -0.00001 0.00000 0.00004 0.00004 1.87458 A26 1.57957 0.00000 0.00000 -0.00022 -0.00022 1.57935 A27 1.68094 0.00001 0.00000 0.00023 0.00023 1.68118 A28 2.20950 0.00000 0.00000 -0.00001 -0.00001 2.20949 A29 1.88514 -0.00001 0.00000 -0.00007 -0.00007 1.88507 A30 2.08962 0.00001 0.00000 0.00007 0.00007 2.08969 A31 1.94446 0.00000 0.00000 -0.00002 -0.00002 1.94445 A32 1.84982 0.00000 0.00000 -0.00004 -0.00004 1.84978 A33 1.96506 -0.00001 0.00000 -0.00002 -0.00002 1.96503 A34 1.85449 0.00000 0.00000 0.00003 0.00003 1.85452 A35 1.94896 0.00000 0.00000 0.00006 0.00006 1.94902 A36 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89408 A37 1.96504 0.00000 0.00000 -0.00001 -0.00001 1.96504 A38 1.94442 0.00000 0.00000 0.00001 0.00001 1.94443 A39 1.84975 0.00000 0.00000 0.00003 0.00003 1.84978 A40 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A41 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A42 1.85455 0.00000 0.00000 -0.00003 -0.00003 1.85452 A43 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A44 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A45 2.13315 -0.00001 0.00000 -0.00001 -0.00001 2.13313 A46 1.86166 0.00001 0.00000 0.00006 0.00006 1.86172 A47 2.28815 0.00001 0.00000 0.00002 0.00002 2.28816 A48 2.13321 -0.00002 0.00000 -0.00008 -0.00008 2.13313 A49 1.92326 0.00000 0.00000 0.00002 0.00002 1.92328 D1 -1.17717 -0.00001 0.00000 -0.00004 -0.00004 -1.17721 D2 -2.95708 0.00000 0.00000 -0.00006 -0.00006 -2.95714 D3 0.60972 0.00000 0.00000 -0.00005 -0.00005 0.60966 D4 1.71519 -0.00001 0.00000 -0.00009 -0.00009 1.71510 D5 -0.06472 0.00000 0.00000 -0.00011 -0.00011 -0.06482 D6 -2.78111 0.00000 0.00000 -0.00010 -0.00010 -2.78121 D7 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00001 D8 2.89427 0.00000 0.00000 -0.00017 -0.00017 2.89410 D9 -2.89392 0.00000 0.00000 -0.00017 -0.00017 -2.89408 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 -1.24011 0.00000 0.00000 0.00055 0.00055 -1.23956 D12 1.00890 0.00000 0.00000 0.00062 0.00062 1.00952 D13 2.94873 -0.00001 0.00000 0.00059 0.00059 2.94932 D14 0.87521 0.00000 0.00000 0.00052 0.00052 0.87573 D15 3.12422 0.00000 0.00000 0.00059 0.00059 3.12481 D16 -1.21913 0.00000 0.00000 0.00055 0.00055 -1.21858 D17 2.93476 0.00000 0.00000 0.00050 0.00050 2.93526 D18 -1.09942 0.00000 0.00000 0.00057 0.00057 -1.09885 D19 0.84042 0.00000 0.00000 0.00053 0.00053 0.84095 D20 -0.57393 0.00000 0.00000 0.00054 0.00054 -0.57340 D21 -2.77915 0.00000 0.00000 0.00055 0.00055 -2.77860 D22 1.49418 0.00000 0.00000 0.00056 0.00056 1.49474 D23 1.16887 0.00000 0.00000 0.00048 0.00048 1.16935 D24 -1.03634 0.00000 0.00000 0.00049 0.00049 -1.03586 D25 -3.04620 0.00000 0.00000 0.00050 0.00050 -3.04570 D26 2.97609 0.00001 0.00000 0.00054 0.00054 2.97664 D27 0.77087 0.00000 0.00000 0.00055 0.00055 0.77143 D28 -1.23898 0.00000 0.00000 0.00056 0.00056 -1.23841 D29 1.17722 0.00001 0.00000 -0.00001 -0.00001 1.17721 D30 -1.71505 0.00000 0.00000 -0.00004 -0.00004 -1.71509 D31 2.95707 0.00000 0.00000 0.00005 0.00005 2.95711 D32 0.06480 0.00000 0.00000 0.00002 0.00002 0.06481 D33 -0.60960 0.00000 0.00000 -0.00006 -0.00006 -0.60966 D34 2.78132 -0.00001 0.00000 -0.00009 -0.00009 2.78123 D35 -1.01020 0.00000 0.00000 0.00065 0.00065 -1.00955 D36 1.23896 0.00000 0.00000 0.00057 0.00057 1.23953 D37 -2.94997 0.00001 0.00000 0.00063 0.00063 -2.94934 D38 -3.12544 0.00000 0.00000 0.00060 0.00060 -3.12484 D39 -0.87627 0.00000 0.00000 0.00052 0.00052 -0.87575 D40 1.21798 0.00001 0.00000 0.00058 0.00058 1.21855 D41 1.09822 0.00000 0.00000 0.00060 0.00060 1.09882 D42 -2.93580 0.00000 0.00000 0.00051 0.00051 -2.93528 D43 -0.84155 0.00001 0.00000 0.00057 0.00057 -0.84097 D44 2.77796 0.00000 0.00000 0.00057 0.00057 2.77853 D45 -1.49539 0.00000 0.00000 0.00058 0.00058 -1.49481 D46 0.57280 0.00000 0.00000 0.00052 0.00052 0.57332 D47 1.03530 0.00000 0.00000 0.00049 0.00049 1.03579 D48 3.04514 0.00000 0.00000 0.00050 0.00050 3.04564 D49 -1.16986 0.00000 0.00000 0.00044 0.00044 -1.16942 D50 -0.77195 0.00000 0.00000 0.00048 0.00048 -0.77147 D51 1.23789 0.00000 0.00000 0.00048 0.00048 1.23838 D52 -2.97711 0.00000 0.00000 0.00043 0.00043 -2.97668 D53 0.00073 0.00000 0.00000 -0.00071 -0.00071 0.00002 D54 -1.81675 0.00001 0.00000 -0.00045 -0.00045 -1.81720 D55 1.79646 0.00001 0.00000 -0.00046 -0.00046 1.79600 D56 1.81785 -0.00001 0.00000 -0.00064 -0.00064 1.81720 D57 0.00037 0.00000 0.00000 -0.00038 -0.00038 -0.00002 D58 -2.66961 0.00000 0.00000 -0.00039 -0.00039 -2.67001 D59 -1.79544 -0.00001 0.00000 -0.00052 -0.00052 -1.79595 D60 2.67027 0.00000 0.00000 -0.00025 -0.00025 2.67001 D61 0.00029 0.00000 0.00000 -0.00026 -0.00026 0.00002 D62 -1.86072 0.00000 0.00000 0.00013 0.00013 -1.86058 D63 1.26061 0.00000 0.00000 0.00020 0.00020 1.26081 D64 2.77843 0.00000 0.00000 0.00014 0.00014 2.77857 D65 -0.38343 0.00000 0.00000 0.00020 0.00020 -0.38322 D66 0.07044 -0.00001 0.00000 0.00000 0.00000 0.07044 D67 -3.09141 0.00000 0.00000 0.00006 0.00006 -3.09135 D68 1.85999 -0.00001 0.00000 0.00055 0.00055 1.86054 D69 -1.26163 0.00000 0.00000 0.00076 0.00076 -1.26087 D70 -0.07091 0.00000 0.00000 0.00043 0.00043 -0.07048 D71 3.09065 0.00001 0.00000 0.00065 0.00065 3.09129 D72 -2.77902 0.00000 0.00000 0.00044 0.00044 -2.77857 D73 0.38254 0.00001 0.00000 0.00066 0.00066 0.38320 D74 0.00076 0.00000 0.00000 -0.00071 -0.00071 0.00005 D75 2.20349 0.00000 0.00000 -0.00071 -0.00071 2.20278 D76 -2.04118 0.00000 0.00000 -0.00075 -0.00075 -2.04193 D77 -2.20198 0.00000 0.00000 -0.00072 -0.00072 -2.20270 D78 0.00075 0.00000 0.00000 -0.00072 -0.00072 0.00003 D79 2.03926 0.00000 0.00000 -0.00076 -0.00076 2.03851 D80 2.04280 0.00000 0.00000 -0.00078 -0.00078 2.04202 D81 -2.03765 0.00000 0.00000 -0.00078 -0.00078 -2.03843 D82 0.00086 0.00000 0.00000 -0.00082 -0.00082 0.00004 D83 -0.11756 0.00001 0.00000 0.00028 0.00029 -0.11728 D84 3.04208 0.00000 0.00000 0.00023 0.00023 3.04231 D85 0.11773 0.00000 0.00000 -0.00044 -0.00044 0.11729 D86 -3.04165 -0.00001 0.00000 -0.00063 -0.00063 -3.04228 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002305 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-3.796216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811525 0.740446 -0.166835 2 6 0 -1.505899 0.476611 0.153662 3 6 0 -2.376071 3.059463 0.177898 4 6 0 -3.257719 2.064835 -0.154400 5 1 0 -3.412360 -0.013088 -0.638888 6 1 0 -4.194701 2.309026 -0.617090 7 6 0 -0.675666 1.487247 -1.690260 8 1 0 -1.046374 0.699131 -2.300242 9 6 0 -1.114066 2.788442 -1.678062 10 1 0 -1.889540 3.201710 -2.276795 11 1 0 -2.645683 4.088590 0.030810 12 1 0 -1.098681 -0.503224 -0.012263 13 6 0 -1.305150 2.794832 1.221892 14 1 0 -0.486522 3.491915 1.131817 15 1 0 -1.768722 2.993320 2.182328 16 6 0 -0.807509 1.317638 1.208055 17 1 0 0.265519 1.259566 1.110940 18 1 0 -1.051093 0.862983 2.162355 19 6 0 0.741222 1.477310 -1.257817 20 6 0 0.010406 3.646429 -1.237514 21 8 0 1.063567 2.790441 -0.912526 22 8 0 1.525546 0.585582 -1.165524 23 8 0 0.095792 4.829271 -1.125828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384596 2.725603 0.000000 4 C 1.397587 2.384582 1.370040 0.000000 5 H 1.073150 2.121917 3.343890 2.139254 0.000000 6 H 2.139240 3.343869 2.121927 1.073148 2.450459 7 C 2.727714 2.260691 2.975442 3.059325 3.293308 8 H 2.769276 2.506457 3.671572 3.370435 2.977456 9 C 3.059323 2.975451 2.260685 2.727710 3.769696 10 H 3.370431 3.671576 2.506485 2.769288 3.916203 11 H 3.358071 3.789538 1.073978 2.122375 4.226116 12 H 2.122366 1.073980 3.789541 3.358061 2.446630 13 C 2.901418 2.560384 1.518823 2.497919 3.973317 14 H 3.829192 3.329861 2.160411 3.372009 4.897037 15 H 3.417813 3.243206 2.095468 2.922241 4.438389 16 C 2.497909 1.518822 2.560383 2.901399 3.459375 17 H 3.372001 2.160399 3.329894 3.829197 4.267123 18 H 2.922202 2.095466 3.243172 3.417748 3.766968 19 C 3.788829 2.836059 3.779154 4.189779 4.456075 20 C 4.189795 3.779193 2.836053 3.788828 5.046359 21 O 4.446895 3.618387 3.618358 4.446884 5.288533 22 O 4.453263 3.307838 4.811184 5.107856 5.001867 23 O 5.107901 4.811254 3.307875 4.453293 5.999391 6 7 8 9 10 6 H 0.000000 7 C 3.769698 0.000000 8 H 3.916213 1.063310 0.000000 9 C 3.293298 1.373118 2.181034 0.000000 10 H 2.977461 2.181031 2.640905 1.063312 0.000000 11 H 2.446647 3.689179 4.413619 2.637514 2.585218 12 H 4.226098 2.637535 2.585197 3.689199 4.413626 13 C 3.459388 3.253715 4.106623 2.906250 3.570416 14 H 4.267141 3.466784 4.460056 2.963799 3.697474 15 H 3.767011 4.296506 5.087094 3.920862 4.465624 16 C 3.973295 2.906266 3.570400 3.253754 4.106665 17 H 4.897041 2.963848 3.697474 3.466879 4.460152 18 H 4.438314 3.920879 4.465607 4.296529 5.087111 19 C 5.046347 1.481445 2.210817 2.310361 3.306476 20 C 4.456063 2.310355 3.306469 1.481439 2.210809 21 O 5.288518 2.308272 3.278900 2.308276 3.278905 22 O 5.999356 2.435916 2.813406 3.476038 4.443182 23 O 5.001878 3.476041 4.443180 2.435920 2.813401 11 12 13 14 15 11 H 0.000000 12 H 4.845599 0.000000 13 C 2.211225 3.527455 0.000000 14 H 2.496040 4.200570 1.078977 0.000000 15 H 2.568600 4.182225 1.084774 1.730956 0.000000 16 C 3.527459 2.211220 1.558826 2.199164 2.163573 17 H 4.200614 2.496008 2.199171 2.355712 2.879568 18 H 4.182194 2.568608 2.163575 2.879589 2.248050 19 C 4.466596 2.976435 3.474545 3.358026 4.520255 20 C 2.976401 4.466647 2.916262 2.425807 3.909881 21 O 4.041487 4.041537 3.188508 2.659733 4.200136 22 O 5.576867 3.066281 4.312004 4.215799 5.278022 23 O 3.066286 5.576943 3.407840 2.687857 4.217941 16 17 18 19 20 16 C 0.000000 17 H 1.078978 0.000000 18 H 1.084773 1.730958 0.000000 19 C 2.916263 2.425844 3.909907 0.000000 20 C 3.474631 3.358189 4.520339 2.289013 0.000000 21 O 3.188564 2.659864 4.200212 1.395509 1.395522 22 O 3.407775 2.687790 4.217914 1.191160 3.416082 23 O 4.312138 4.216009 5.278157 3.416086 1.191168 21 22 23 21 O 0.000000 22 O 2.266900 0.000000 23 O 2.266917 4.478244 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 -2.297795 -0.698696 -0.654476 2 6 0 -1.372578 -1.362760 0.107087 3 6 0 -1.372462 1.362843 0.107176 4 6 0 -2.297742 0.698891 -0.654424 5 1 0 -2.852239 -1.225092 -1.407569 6 1 0 -2.852149 1.225367 -1.407486 7 6 0 0.385898 -0.686544 -1.142399 8 1 0 0.076054 -1.320415 -1.937906 9 6 0 0.385941 0.686574 -1.142373 10 1 0 0.076147 1.320490 -1.937867 11 1 0 -1.242693 2.422838 -0.006846 12 1 0 -1.242901 -2.422761 -0.006991 13 6 0 -0.941191 0.779393 1.441498 14 1 0 0.010865 1.177760 1.756275 15 1 0 -1.669633 1.124032 2.167673 16 6 0 -0.941294 -0.779434 1.441458 17 1 0 0.010697 -1.177952 1.756244 18 1 0 -1.669812 -1.124018 2.167581 19 6 0 1.437782 -1.144544 -0.205140 20 6 0 1.437871 1.144469 -0.205124 21 8 0 1.967223 -0.000070 0.392619 22 8 0 1.816853 -2.239175 0.072256 23 8 0 1.817059 2.239069 0.072273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022693 0.9009331 0.6866142 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 824.2964965177 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 0.000002 -0.000281 Ang= 0.04 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) = -605.603591253 A.U. after 8 cycles NFock= 8 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 -0.000006973 0.000003460 -0.000002492 2 6 0.000009973 -0.000003309 0.000001315 3 6 0.000004141 0.000000151 -0.000002489 4 6 -0.000001590 -0.000002894 -0.000002532 5 1 -0.000000950 0.000001476 0.000000808 6 1 -0.000001308 0.000001132 0.000000648 7 6 0.000005419 -0.000018231 0.000003901 8 1 0.000001378 -0.000001208 -0.000001171 9 6 -0.000007179 0.000015971 0.000000938 10 1 0.000000312 0.000001460 0.000000695 11 1 -0.000000046 0.000000116 0.000000683 12 1 0.000000538 0.000001326 -0.000000307 13 6 -0.000001163 -0.000000774 0.000001517 14 1 -0.000000611 0.000000454 0.000000338 15 1 0.000000301 -0.000000189 0.000000106 16 6 0.000000163 -0.000000076 -0.000000730 17 1 -0.000000372 0.000000565 0.000001049 18 1 0.000000030 0.000000201 0.000000269 19 6 -0.000012602 0.000002991 -0.000002938 20 6 0.000000063 0.000004073 -0.000001455 21 8 0.000000525 0.000007192 0.000001231 22 8 0.000009834 -0.000010710 0.000000283 23 8 0.000000118 -0.000003178 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018231 RMS 0.000004503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017084 RMS 0.000002211 Search for a saddle point. Step number 59 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 20 21 31 32 33 34 35 36 37 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06720 0.00041 0.00364 0.00855 0.01075 Eigenvalues --- 0.01613 0.01739 0.01923 0.02185 0.02251 Eigenvalues --- 0.02722 0.03004 0.03162 0.03416 0.03653 Eigenvalues --- 0.03900 0.04406 0.04634 0.04769 0.04950 Eigenvalues --- 0.05066 0.05364 0.05534 0.06082 0.06906 Eigenvalues --- 0.08398 0.09265 0.09831 0.10289 0.10488 Eigenvalues --- 0.11607 0.11926 0.13003 0.13152 0.14538 Eigenvalues --- 0.15341 0.17442 0.19817 0.21079 0.24007 Eigenvalues --- 0.26968 0.27805 0.29031 0.29527 0.29705 Eigenvalues --- 0.29937 0.29985 0.30049 0.30148 0.30345 Eigenvalues --- 0.30387 0.31099 0.31723 0.32067 0.33743 Eigenvalues --- 0.35851 0.36522 0.38734 0.42349 0.44386 Eigenvalues --- 0.67474 0.71601 0.96168 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D65 1 -0.60331 -0.55441 -0.17698 -0.13876 -0.12788 R1 D33 R7 D58 D46 1 0.12025 -0.11816 0.11524 0.11154 0.10979 RFO step: Lambda0=9.274463350D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00001 0.00000 0.00002 0.00002 2.58901 R2 2.64106 0.00000 0.00000 0.00002 0.00002 2.64107 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27209 0.00000 0.00000 0.00007 0.00007 4.27216 R5 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R6 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R7 2.58900 0.00000 0.00000 0.00000 0.00000 2.58900 R8 4.27208 0.00000 0.00000 0.00007 0.00007 4.27215 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R10 2.87016 0.00000 0.00000 -0.00001 -0.00001 2.87015 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 R13 2.59482 0.00002 0.00000 0.00001 0.00001 2.59483 R14 2.79953 0.00000 0.00000 -0.00001 -0.00001 2.79951 R15 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00936 R16 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R17 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94575 0.00000 0.00000 0.00000 0.00000 2.94576 R20 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.63713 0.00001 0.00000 0.00003 0.00003 2.63716 R23 2.25097 0.00001 0.00000 0.00002 0.00002 2.25098 R24 2.63715 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A2 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A3 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 A4 1.64395 0.00000 0.00000 -0.00004 -0.00004 1.64391 A5 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A6 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A7 1.71388 0.00000 0.00000 -0.00002 -0.00002 1.71386 A8 1.72118 0.00000 0.00000 0.00000 0.00000 1.72118 A9 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A10 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A11 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A12 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A13 1.71387 0.00000 0.00000 0.00000 0.00000 1.71387 A14 1.72117 0.00000 0.00000 0.00000 0.00000 1.72117 A15 2.02429 0.00000 0.00000 0.00000 0.00000 2.02429 A16 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A17 2.08351 0.00000 0.00000 0.00000 0.00000 2.08351 A18 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A19 1.57932 0.00000 0.00000 0.00004 0.00004 1.57936 A20 1.87458 0.00000 0.00000 -0.00002 -0.00002 1.87456 A21 1.68117 0.00000 0.00000 -0.00004 -0.00004 1.68113 A22 2.20950 0.00000 0.00000 0.00001 0.00001 2.20951 A23 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A24 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A25 1.87458 0.00000 0.00000 0.00002 0.00002 1.87459 A26 1.57935 0.00000 0.00000 -0.00008 -0.00008 1.57928 A27 1.68118 0.00000 0.00000 0.00003 0.00003 1.68121 A28 2.20949 0.00000 0.00000 0.00003 0.00003 2.20952 A29 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A30 2.08969 0.00000 0.00000 -0.00001 -0.00001 2.08968 A31 1.94445 0.00000 0.00000 -0.00001 -0.00001 1.94443 A32 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A33 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A34 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A35 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A36 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A37 1.96504 0.00000 0.00000 0.00001 0.00001 1.96504 A38 1.94443 0.00000 0.00000 0.00002 0.00002 1.94445 A39 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A40 1.94903 0.00000 0.00000 -0.00001 -0.00001 1.94902 A41 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89407 A42 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85451 A43 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A44 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A45 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A46 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A47 2.28816 0.00000 0.00000 -0.00001 -0.00001 2.28816 A48 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A49 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 D1 -1.17721 0.00000 0.00000 -0.00001 -0.00001 -1.17723 D2 -2.95714 0.00000 0.00000 0.00003 0.00003 -2.95711 D3 0.60966 0.00000 0.00000 -0.00003 -0.00003 0.60963 D4 1.71510 0.00000 0.00000 -0.00002 -0.00002 1.71508 D5 -0.06482 0.00000 0.00000 0.00002 0.00002 -0.06480 D6 -2.78121 0.00000 0.00000 -0.00004 -0.00004 -2.78125 D7 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D8 2.89410 0.00000 0.00000 -0.00002 -0.00002 2.89407 D9 -2.89408 0.00000 0.00000 -0.00004 -0.00004 -2.89412 D10 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D11 -1.23956 0.00000 0.00000 0.00012 0.00012 -1.23944 D12 1.00952 0.00000 0.00000 0.00014 0.00014 1.00966 D13 2.94932 0.00000 0.00000 0.00012 0.00012 2.94944 D14 0.87573 0.00000 0.00000 0.00012 0.00012 0.87585 D15 3.12481 0.00000 0.00000 0.00014 0.00014 3.12495 D16 -1.21858 0.00000 0.00000 0.00013 0.00013 -1.21846 D17 2.93526 0.00000 0.00000 0.00012 0.00012 2.93537 D18 -1.09885 0.00000 0.00000 0.00014 0.00014 -1.09872 D19 0.84095 0.00000 0.00000 0.00012 0.00012 0.84106 D20 -0.57340 0.00000 0.00000 0.00014 0.00014 -0.57325 D21 -2.77860 0.00000 0.00000 0.00014 0.00014 -2.77846 D22 1.49474 0.00000 0.00000 0.00014 0.00014 1.49488 D23 1.16935 0.00000 0.00000 0.00010 0.00010 1.16945 D24 -1.03586 0.00000 0.00000 0.00010 0.00010 -1.03576 D25 -3.04570 0.00000 0.00000 0.00010 0.00010 -3.04560 D26 2.97664 0.00000 0.00000 0.00008 0.00008 2.97672 D27 0.77143 0.00000 0.00000 0.00008 0.00008 0.77150 D28 -1.23841 0.00000 0.00000 0.00007 0.00007 -1.23834 D29 1.17721 0.00000 0.00000 0.00002 0.00002 1.17722 D30 -1.71509 0.00000 0.00000 -0.00001 -0.00001 -1.71510 D31 2.95711 0.00000 0.00000 0.00002 0.00002 2.95713 D32 0.06481 0.00000 0.00000 0.00000 0.00000 0.06481 D33 -0.60966 0.00000 0.00000 0.00001 0.00001 -0.60964 D34 2.78123 0.00000 0.00000 -0.00001 -0.00001 2.78122 D35 -1.00955 0.00000 0.00000 0.00013 0.00013 -1.00942 D36 1.23953 0.00000 0.00000 0.00013 0.00013 1.23966 D37 -2.94934 0.00000 0.00000 0.00011 0.00011 -2.94923 D38 -3.12484 0.00000 0.00000 0.00013 0.00013 -3.12471 D39 -0.87575 0.00000 0.00000 0.00013 0.00013 -0.87562 D40 1.21855 0.00000 0.00000 0.00011 0.00011 1.21867 D41 1.09882 0.00000 0.00000 0.00012 0.00012 1.09894 D42 -2.93528 0.00000 0.00000 0.00012 0.00012 -2.93516 D43 -0.84097 0.00000 0.00000 0.00011 0.00011 -0.84087 D44 2.77853 0.00000 0.00000 0.00011 0.00011 2.77864 D45 -1.49481 0.00000 0.00000 0.00010 0.00010 -1.49471 D46 0.57332 0.00000 0.00000 0.00010 0.00010 0.57342 D47 1.03579 0.00000 0.00000 0.00011 0.00011 1.03590 D48 3.04564 0.00000 0.00000 0.00010 0.00010 3.04574 D49 -1.16942 0.00000 0.00000 0.00010 0.00010 -1.16931 D50 -0.77147 0.00000 0.00000 0.00010 0.00010 -0.77137 D51 1.23838 0.00000 0.00000 0.00009 0.00009 1.23847 D52 -2.97668 0.00000 0.00000 0.00009 0.00009 -2.97658 D53 0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00014 D54 -1.81720 0.00000 0.00000 -0.00008 -0.00008 -1.81728 D55 1.79600 0.00000 0.00000 -0.00012 -0.00012 1.79588 D56 1.81720 0.00000 0.00000 -0.00012 -0.00012 1.81709 D57 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D58 -2.67001 0.00000 0.00000 -0.00007 -0.00007 -2.67008 D59 -1.79595 0.00000 0.00000 -0.00010 -0.00010 -1.79606 D60 2.67001 0.00000 0.00000 -0.00003 -0.00003 2.66999 D61 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D62 -1.86058 0.00000 0.00000 0.00009 0.00009 -1.86049 D63 1.26081 0.00000 0.00000 0.00009 0.00009 1.26090 D64 2.77857 0.00000 0.00000 0.00007 0.00007 2.77864 D65 -0.38322 0.00000 0.00000 0.00007 0.00007 -0.38316 D66 0.07044 0.00000 0.00000 0.00005 0.00005 0.07049 D67 -3.09135 0.00000 0.00000 0.00005 0.00005 -3.09130 D68 1.86054 0.00000 0.00000 0.00008 0.00008 1.86062 D69 -1.26087 0.00000 0.00000 0.00006 0.00006 -1.26081 D70 -0.07048 0.00000 0.00000 0.00005 0.00005 -0.07043 D71 3.09129 0.00000 0.00000 0.00003 0.00003 3.09133 D72 -2.77857 0.00000 0.00000 0.00000 0.00000 -2.77857 D73 0.38320 0.00000 0.00000 -0.00001 -0.00001 0.38319 D74 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00012 D75 2.20278 0.00000 0.00000 -0.00014 -0.00014 2.20264 D76 -2.04193 0.00000 0.00000 -0.00016 -0.00016 -2.04209 D77 -2.20270 0.00000 0.00000 -0.00016 -0.00016 -2.20286 D78 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D79 2.03851 0.00000 0.00000 -0.00016 -0.00016 2.03835 D80 2.04202 0.00000 0.00000 -0.00016 -0.00016 2.04186 D81 -2.03843 0.00000 0.00000 -0.00014 -0.00014 -2.03857 D82 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00012 D83 -0.11728 0.00000 0.00000 -0.00002 -0.00002 -0.11730 D84 3.04231 0.00000 0.00000 -0.00002 -0.00002 3.04229 D85 0.11729 0.00000 0.00000 -0.00001 -0.00001 0.11728 D86 -3.04228 0.00000 0.00000 0.00000 0.00000 -3.04228 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.820056D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0731 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2607 -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) 1.37 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2607 -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(7,19) 1.4814 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4814 -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) 1.3955 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9902 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0821 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3774 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.1912 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0592 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.602 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1982 -DE/DX = 0.0 ! ! A8 A(7,2,16) 98.6165 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9827 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.1909 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.0595 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6021 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1973 -DE/DX = 0.0 ! ! A14 A(9,3,13) 98.6159 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9831 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.9908 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.3764 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0825 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.4883 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4056 -DE/DX = 0.0 ! ! A21 A(2,7,19) 96.3242 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.5949 -DE/DX = 0.0 ! ! A23 A(8,7,19) 119.731 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.0064 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4053 -DE/DX = 0.0 ! ! A26 A(3,9,10) 90.4903 -DE/DX = 0.0 ! ! A27 A(3,9,20) 96.3243 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.5945 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.0063 -DE/DX = 0.0 ! ! A30 A(10,9,20) 119.7305 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.4086 -DE/DX = 0.0 ! ! A32 A(3,13,15) 105.9848 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.5882 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.256 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6709 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.5226 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.5883 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.4077 -DE/DX = 0.0 ! ! A39 A(2,16,18) 105.9848 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6713 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.5228 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2562 -DE/DX = 0.0 ! ! A43 A(7,19,21) 106.6687 -DE/DX = 0.0 ! ! A44 A(7,19,22) 131.1018 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.2195 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.6686 -DE/DX = 0.0 ! ! A47 A(9,20,23) 131.1021 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.2194 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.196 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.4494 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.4316 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.9312 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 98.268 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.7141 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.3514 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.8195 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.8188 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.0214 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.8412 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 168.9834 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.1755 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0381 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -69.8197 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.1778 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.9596 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 48.1826 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8531 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.2023 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 85.6423 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 66.9988 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.3503 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -174.5058 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5487 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 44.1995 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.9559 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.4491 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -98.2674 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.4301 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.7136 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.9307 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.3528 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.8429 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.02 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -168.985 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0399 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.177 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 69.818 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.9578 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.1793 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -48.1843 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.1979 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -85.6463 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8488 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.3466 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 174.5023 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.0026 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -44.202 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.9538 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5511 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.1176 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 102.9031 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.118 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -152.9801 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -102.9006 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 152.9805 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0013 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -106.6036 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 72.239 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 159.2003 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -21.957 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 4.036 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -177.1214 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 106.6013 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -72.2425 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -4.038 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 177.1181 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -159.2004 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 21.9558 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0027 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 126.21 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -116.994 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -126.2054 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0019 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.7979 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 116.9993 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.7934 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0025 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -6.7194 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 174.3114 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 6.7202 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -174.3096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811525 0.740446 -0.166835 2 6 0 -1.505899 0.476611 0.153662 3 6 0 -2.376071 3.059463 0.177898 4 6 0 -3.257719 2.064835 -0.154400 5 1 0 -3.412360 -0.013088 -0.638888 6 1 0 -4.194701 2.309026 -0.617090 7 6 0 -0.675666 1.487247 -1.690260 8 1 0 -1.046374 0.699131 -2.300242 9 6 0 -1.114066 2.788442 -1.678062 10 1 0 -1.889540 3.201710 -2.276795 11 1 0 -2.645683 4.088590 0.030810 12 1 0 -1.098681 -0.503224 -0.012263 13 6 0 -1.305150 2.794832 1.221892 14 1 0 -0.486522 3.491915 1.131817 15 1 0 -1.768722 2.993320 2.182328 16 6 0 -0.807509 1.317638 1.208055 17 1 0 0.265519 1.259566 1.110940 18 1 0 -1.051093 0.862983 2.162355 19 6 0 0.741222 1.477310 -1.257817 20 6 0 0.010406 3.646429 -1.237514 21 8 0 1.063567 2.790441 -0.912526 22 8 0 1.525546 0.585582 -1.165524 23 8 0 0.095792 4.829271 -1.125828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384596 2.725603 0.000000 4 C 1.397587 2.384582 1.370040 0.000000 5 H 1.073150 2.121917 3.343890 2.139254 0.000000 6 H 2.139240 3.343869 2.121927 1.073148 2.450459 7 C 2.727714 2.260691 2.975442 3.059325 3.293308 8 H 2.769276 2.506457 3.671572 3.370435 2.977456 9 C 3.059323 2.975451 2.260685 2.727710 3.769696 10 H 3.370431 3.671576 2.506485 2.769288 3.916203 11 H 3.358071 3.789538 1.073978 2.122375 4.226116 12 H 2.122366 1.073980 3.789541 3.358061 2.446630 13 C 2.901418 2.560384 1.518823 2.497919 3.973317 14 H 3.829192 3.329861 2.160411 3.372009 4.897037 15 H 3.417813 3.243206 2.095468 2.922241 4.438389 16 C 2.497909 1.518822 2.560383 2.901399 3.459375 17 H 3.372001 2.160399 3.329894 3.829197 4.267123 18 H 2.922202 2.095466 3.243172 3.417748 3.766968 19 C 3.788829 2.836059 3.779154 4.189779 4.456075 20 C 4.189795 3.779193 2.836053 3.788828 5.046359 21 O 4.446895 3.618387 3.618358 4.446884 5.288533 22 O 4.453263 3.307838 4.811184 5.107856 5.001867 23 O 5.107901 4.811254 3.307875 4.453293 5.999391 6 7 8 9 10 6 H 0.000000 7 C 3.769698 0.000000 8 H 3.916213 1.063310 0.000000 9 C 3.293298 1.373118 2.181034 0.000000 10 H 2.977461 2.181031 2.640905 1.063312 0.000000 11 H 2.446647 3.689179 4.413619 2.637514 2.585218 12 H 4.226098 2.637535 2.585197 3.689199 4.413626 13 C 3.459388 3.253715 4.106623 2.906250 3.570416 14 H 4.267141 3.466784 4.460056 2.963799 3.697474 15 H 3.767011 4.296506 5.087094 3.920862 4.465624 16 C 3.973295 2.906266 3.570400 3.253754 4.106665 17 H 4.897041 2.963848 3.697474 3.466879 4.460152 18 H 4.438314 3.920879 4.465607 4.296529 5.087111 19 C 5.046347 1.481445 2.210817 2.310361 3.306476 20 C 4.456063 2.310355 3.306469 1.481439 2.210809 21 O 5.288518 2.308272 3.278900 2.308276 3.278905 22 O 5.999356 2.435916 2.813406 3.476038 4.443182 23 O 5.001878 3.476041 4.443180 2.435920 2.813401 11 12 13 14 15 11 H 0.000000 12 H 4.845599 0.000000 13 C 2.211225 3.527455 0.000000 14 H 2.496040 4.200570 1.078977 0.000000 15 H 2.568600 4.182225 1.084774 1.730956 0.000000 16 C 3.527459 2.211220 1.558826 2.199164 2.163573 17 H 4.200614 2.496008 2.199171 2.355712 2.879568 18 H 4.182194 2.568608 2.163575 2.879589 2.248050 19 C 4.466596 2.976435 3.474545 3.358026 4.520255 20 C 2.976401 4.466647 2.916262 2.425807 3.909881 21 O 4.041487 4.041537 3.188508 2.659733 4.200136 22 O 5.576867 3.066281 4.312004 4.215799 5.278022 23 O 3.066286 5.576943 3.407840 2.687857 4.217941 16 17 18 19 20 16 C 0.000000 17 H 1.078978 0.000000 18 H 1.084773 1.730958 0.000000 19 C 2.916263 2.425844 3.909907 0.000000 20 C 3.474631 3.358189 4.520339 2.289013 0.000000 21 O 3.188564 2.659864 4.200212 1.395509 1.395522 22 O 3.407775 2.687790 4.217914 1.191160 3.416082 23 O 4.312138 4.216009 5.278157 3.416086 1.191168 21 22 23 21 O 0.000000 22 O 2.266900 0.000000 23 O 2.266917 4.478244 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 -2.297795 -0.698696 -0.654476 2 6 0 -1.372578 -1.362760 0.107087 3 6 0 -1.372462 1.362843 0.107176 4 6 0 -2.297742 0.698891 -0.654424 5 1 0 -2.852239 -1.225092 -1.407569 6 1 0 -2.852149 1.225367 -1.407486 7 6 0 0.385898 -0.686544 -1.142399 8 1 0 0.076054 -1.320415 -1.937906 9 6 0 0.385941 0.686574 -1.142373 10 1 0 0.076147 1.320490 -1.937867 11 1 0 -1.242693 2.422838 -0.006846 12 1 0 -1.242901 -2.422761 -0.006991 13 6 0 -0.941191 0.779393 1.441498 14 1 0 0.010865 1.177760 1.756275 15 1 0 -1.669633 1.124032 2.167673 16 6 0 -0.941294 -0.779434 1.441458 17 1 0 0.010697 -1.177952 1.756244 18 1 0 -1.669812 -1.124018 2.167581 19 6 0 1.437782 -1.144544 -0.205140 20 6 0 1.437871 1.144469 -0.205124 21 8 0 1.967223 -0.000070 0.392619 22 8 0 1.816853 -2.239175 0.072256 23 8 0 1.817059 2.239069 0.072273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022693 0.9009331 0.6866142 ********************************************************************** 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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64788 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13163 1.16326 1.18562 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43182 1.50878 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70221 1.76962 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93181 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96587 2.00682 2.02864 2.09145 Alpha virt. eigenvalues -- 2.14255 2.16492 2.32314 2.43098 2.51573 Alpha virt. eigenvalues -- 2.64005 3.29744 3.57300 3.74202 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267116 0.441530 -0.103381 0.421994 0.404824 -0.034949 2 C 0.441530 5.466244 -0.041941 -0.103385 -0.036917 0.002528 3 C -0.103381 -0.041941 5.466235 0.441537 0.002528 -0.036916 4 C 0.421994 -0.103385 0.441537 5.267107 -0.034947 0.404824 5 H 0.404824 -0.036917 0.002528 -0.034947 0.422454 -0.001636 6 H -0.034949 0.002528 -0.036916 0.404824 -0.001636 0.422456 7 C -0.026789 0.046095 -0.019630 -0.030593 0.000893 -0.000005 8 H -0.005092 -0.009594 0.000603 -0.000015 0.000138 0.000000 9 C -0.030593 -0.019629 0.046094 -0.026789 -0.000005 0.000893 10 H -0.000015 0.000603 -0.009593 -0.005092 0.000000 0.000138 11 H 0.003161 0.000028 0.397119 -0.036368 -0.000032 -0.002021 12 H -0.036369 0.397121 0.000028 0.003161 -0.002021 -0.000032 13 C 0.009934 -0.063633 0.263961 -0.105610 -0.000001 0.001921 14 H -0.000265 0.002906 -0.042827 0.003845 0.000001 -0.000026 15 H 0.000167 0.003718 -0.053583 -0.001971 -0.000006 -0.000026 16 C -0.105613 0.263962 -0.063633 0.009933 0.001921 -0.000001 17 H 0.003845 -0.042828 0.002906 -0.000265 -0.000026 0.000001 18 H -0.001971 -0.053583 0.003718 0.000167 -0.000026 -0.000006 19 C 0.000026 -0.005687 0.001198 0.000285 -0.000020 0.000002 20 C 0.000285 0.001198 -0.005688 0.000026 0.000002 -0.000020 21 O -0.000014 -0.000442 -0.000442 -0.000014 0.000000 0.000000 22 O 0.000031 -0.000237 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000237 0.000031 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026789 -0.005092 -0.030593 -0.000015 0.003161 -0.036369 2 C 0.046095 -0.009594 -0.019629 0.000603 0.000028 0.397121 3 C -0.019630 0.000603 0.046094 -0.009593 0.397119 0.000028 4 C -0.030593 -0.000015 -0.026789 -0.005092 -0.036368 0.003161 5 H 0.000893 0.000138 -0.000005 0.000000 -0.000032 -0.002021 6 H -0.000005 0.000000 0.000893 0.000138 -0.002021 -0.000032 7 C 5.966748 0.395174 0.187411 -0.024587 0.000445 -0.009915 8 H 0.395174 0.378450 -0.024586 -0.000122 -0.000007 0.000216 9 C 0.187411 -0.024586 5.966753 0.395174 -0.009916 0.000445 10 H -0.024587 -0.000122 0.395174 0.378453 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009916 0.000215 0.415094 0.000001 12 H -0.009915 0.000216 0.000445 -0.000007 0.000001 0.415096 13 C -0.002607 0.000012 -0.015584 0.000205 -0.033032 0.002203 14 H 0.000571 -0.000008 -0.004775 0.000034 -0.000601 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000869 -0.000021 16 C -0.015582 0.000205 -0.002606 0.000012 0.002203 -0.033033 17 H -0.004774 0.000034 0.000571 -0.000008 -0.000038 -0.000601 18 H 0.001202 0.000001 -0.000019 0.000001 -0.000021 -0.000869 19 C 0.145227 -0.025839 -0.075623 0.002258 -0.000021 0.000762 20 C -0.075622 0.002258 0.145218 -0.025840 0.000762 -0.000021 21 O -0.104356 0.001394 -0.104354 0.001394 0.000022 0.000022 22 O -0.082098 -0.000912 0.003662 -0.000003 0.000000 0.001407 23 O 0.003662 -0.000003 -0.082097 -0.000912 0.001407 0.000000 13 14 15 16 17 18 1 C 0.009934 -0.000265 0.000167 -0.105613 0.003845 -0.001971 2 C -0.063633 0.002906 0.003718 0.263962 -0.042828 -0.053583 3 C 0.263961 -0.042827 -0.053583 -0.063633 0.002906 0.003718 4 C -0.105610 0.003845 -0.001971 0.009933 -0.000265 0.000167 5 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002607 0.000571 -0.000019 -0.015582 -0.004774 0.001202 8 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 9 C -0.015584 -0.004775 0.001202 -0.002606 0.000571 -0.000019 10 H 0.000205 0.000034 0.000001 0.000012 -0.000008 0.000001 11 H -0.033032 -0.000601 -0.000869 0.002203 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033033 -0.000601 -0.000869 13 C 5.494927 0.380061 0.396842 0.219272 -0.032873 -0.043400 14 H 0.380061 0.457501 -0.025160 -0.032874 -0.004041 0.001858 15 H 0.396842 -0.025160 0.472120 -0.043400 0.001858 -0.006037 16 C 0.219272 -0.032874 -0.043400 5.494928 0.380060 0.396844 17 H -0.032873 -0.004041 0.001858 0.380060 0.457501 -0.025161 18 H -0.043400 0.001858 -0.006037 0.396844 -0.025161 0.472119 19 C 0.002129 -0.000184 0.000004 -0.018073 0.002831 0.000034 20 C -0.018072 0.002830 0.000034 0.002129 -0.000184 0.000004 21 O 0.000845 0.000589 0.000026 0.000845 0.000587 0.000026 22 O 0.000035 -0.000009 0.000000 -0.002747 0.003010 -0.000020 23 O -0.002746 0.003008 -0.000020 0.000035 -0.000009 0.000000 19 20 21 22 23 1 C 0.000026 0.000285 -0.000014 0.000031 0.000002 2 C -0.005687 0.001198 -0.000442 -0.000237 0.000001 3 C 0.001198 -0.005688 -0.000442 0.000001 -0.000237 4 C 0.000285 0.000026 -0.000014 0.000002 0.000031 5 H -0.000020 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000020 0.000000 0.000000 0.000000 7 C 0.145227 -0.075622 -0.104356 -0.082098 0.003662 8 H -0.025839 0.002258 0.001394 -0.000912 -0.000003 9 C -0.075623 0.145218 -0.104354 0.003662 -0.082097 10 H 0.002258 -0.025840 0.001394 -0.000003 -0.000912 11 H -0.000021 0.000762 0.000022 0.000000 0.001407 12 H 0.000762 -0.000021 0.000022 0.001407 0.000000 13 C 0.002129 -0.018072 0.000845 0.000035 -0.002746 14 H -0.000184 0.002830 0.000589 -0.000009 0.003008 15 H 0.000004 0.000034 0.000026 0.000000 -0.000020 16 C -0.018073 0.002129 0.000845 -0.002747 0.000035 17 H 0.002831 -0.000184 0.000587 0.003010 -0.000009 18 H 0.000034 0.000004 0.000026 -0.000020 0.000000 19 C 4.406630 -0.082161 0.185084 0.565241 -0.001273 20 C -0.082161 4.406656 0.185083 -0.001272 0.565242 21 O 0.185084 0.185083 8.640025 -0.045015 -0.045013 22 O 0.565241 -0.001272 -0.045015 8.142154 -0.000001 23 O -0.001273 0.565242 -0.045013 -0.000001 8.142148 Mulliken charges: 1 1 C -0.207865 2 C -0.248057 3 C -0.248058 4 C -0.207864 5 H 0.242875 6 H 0.242874 7 C -0.350853 8 H 0.287688 9 C -0.350847 10 H 0.287687 11 H 0.262468 12 H 0.262465 13 C -0.454789 14 H 0.257606 15 H 0.255139 16 C -0.454788 17 H 0.257605 18 H 0.255138 19 C 0.897169 20 C 0.897153 21 O -0.716294 22 O -0.583227 23 O -0.583224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035010 2 C 0.014409 3 C 0.014410 4 C 0.035009 7 C -0.063165 9 C -0.063161 13 C 0.057956 16 C 0.057955 19 C 0.897169 20 C 0.897153 21 O -0.716294 22 O -0.583227 23 O -0.583224 Electronic spatial extent (au): = 1847.4366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5112 Y= 0.0002 Z= -2.2075 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0082 YY= -84.6385 ZZ= -70.1067 XY= -0.0001 XZ= -2.0892 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7571 YY= -4.3873 ZZ= 10.1444 XY= -0.0001 XZ= -2.0892 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5750 YYY= 0.0031 ZZZ= 1.6714 XYY= -30.7239 XXY= -0.0031 XXZ= -14.3769 XZZ= -0.5395 YZZ= -0.0002 YYZ= -5.9673 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5327 YYYY= -857.6218 ZZZZ= -408.7392 XXXY= -0.0046 XXXZ= 12.8994 YYYX= 0.0018 YYYZ= -0.0003 ZZZX= 7.5777 ZZZY= 0.0004 XXYY= -375.4120 XXZZ= -245.9171 YYZZ= -186.0751 XXYZ= -0.0009 YYXZ= 0.9449 ZZXY= 0.0006 N-N= 8.242964965177D+02 E-N=-3.065714183671D+03 KE= 6.044422553376D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RHF|3-21G|C10H10O3|FV611|13-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||SDATS - Exo - Hessian Optimisation - longer bonds||0,1|C,-2.8115246576,0.740 4460404,-0.166835193|C,-1.5058991845,0.4766105548,0.153662274|C,-2.376 0714688,3.0594625509,0.1778980194|C,-3.2577192296,2.0648349866,-0.1544 002696|H,-3.41235984,-0.0130882719,-0.6388880922|H,-4.1947010293,2.309 0260685,-0.6170897375|C,-0.6756662817,1.487246532,-1.6902603341|H,-1.0 463741456,0.6991313759,-2.3002422952|C,-1.1140663996,2.7884417493,-1.6 780621999|H,-1.8895404404,3.2017098793,-2.2767952278|H,-2.645683466,4. 0885903902,0.0308103433|H,-1.0986814262,-0.5032239339,-0.0122629966|C, -1.3051502682,2.794831883,1.2218917975|H,-0.4865215899,3.4919145048,1. 131816726|H,-1.7687222871,2.9933198845,2.182327738|C,-0.8075093762,1.3 176381331,1.2080549587|H,0.2655188715,1.2595662331,1.1109402563|H,-1.0 510926664,0.8629828204,2.1623549892|C,0.7412223878,1.4773102921,-1.257 817266|C,0.0104057044,3.6464286163,-1.2375142601|O,1.0635670534,2.7904 412563,-0.9125263905|O,1.5255464283,0.5855819785,-1.16552382|O,0.09579 24818,4.8292710558,-1.1258283101||Version=EM64W-G09RevD.01|State=1-A|H F=-605.6035913|RMSD=9.666e-009|RMSF=4.503e-006|Dipole=-2.2121419,-0.74 60165,0.0743285|Quadrupole=-3.47506,-3.3050865,6.7801465,-0.1013526,3. 147298,0.9664979|PG=C01 [X(C10H10O3)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:11:20 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.chk" ------------------------------------------------- SDATS - Exo - Hessian Optimisation - longer bonds ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8115246576,0.7404460404,-0.166835193 C,0,-1.5058991845,0.4766105548,0.153662274 C,0,-2.3760714688,3.0594625509,0.1778980194 C,0,-3.2577192296,2.0648349866,-0.1544002696 H,0,-3.41235984,-0.0130882719,-0.6388880922 H,0,-4.1947010293,2.3090260685,-0.6170897375 C,0,-0.6756662817,1.487246532,-1.6902603341 H,0,-1.0463741456,0.6991313759,-2.3002422952 C,0,-1.1140663996,2.7884417493,-1.6780621999 H,0,-1.8895404404,3.2017098793,-2.2767952278 H,0,-2.645683466,4.0885903902,0.0308103433 H,0,-1.0986814262,-0.5032239339,-0.0122629966 C,0,-1.3051502682,2.794831883,1.2218917975 H,0,-0.4865215899,3.4919145048,1.131816726 H,0,-1.7687222871,2.9933198845,2.182327738 C,0,-0.8075093762,1.3176381331,1.2080549587 H,0,0.2655188715,1.2595662331,1.1109402563 H,0,-1.0510926664,0.8629828204,2.1623549892 C,0,0.7412223878,1.4773102921,-1.257817266 C,0,0.0104057044,3.6464286163,-1.2375142601 O,0,1.0635670534,2.7904412563,-0.9125263905 O,0,1.5255464283,0.5855819785,-1.16552382 O,0,0.0957924818,4.8292710558,-1.1258283101 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) 1.0731 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2607 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) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2607 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(7,19) 1.4814 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0633 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4814 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) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9902 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0821 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3774 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.1912 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.0592 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.602 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1982 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 98.6165 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9827 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.1909 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.0595 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6021 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1973 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 98.6159 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9831 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.9908 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.3764 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0825 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.4883 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4056 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 96.3242 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.5949 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 119.731 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.0064 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.4053 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 90.4903 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 96.3243 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.5945 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.0063 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 119.7305 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.4086 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 105.9848 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.5882 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.256 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6709 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.5226 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.5883 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.4077 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.9848 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6713 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.5228 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2562 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 106.6687 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 131.1018 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.2195 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.6686 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 131.1021 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.2194 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.196 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.4494 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.4316 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.9312 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 98.268 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.7141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.3514 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.8195 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.8188 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.0214 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.8412 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 168.9834 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.1755 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.0381 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -69.8197 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 168.1778 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.9596 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 48.1826 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.8531 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.2023 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 85.6423 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 66.9988 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.3503 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -174.5058 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5487 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.1995 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.9559 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.4491 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -98.2674 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.4301 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.7136 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.9307 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.3528 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.8429 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.02 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -168.985 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.0399 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.177 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 69.818 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.9578 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.1793 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -48.1843 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.1979 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -85.6463 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.8488 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.3466 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 174.5023 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.0026 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.202 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.9538 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5511 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.1176 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 102.9031 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.118 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -152.9801 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -102.9006 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 152.9805 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0013 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -106.6036 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 72.239 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 159.2003 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -21.957 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 4.036 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -177.1214 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 106.6013 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -72.2425 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -4.038 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 177.1181 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -159.2004 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 21.9558 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0027 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 126.21 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -116.994 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -126.2054 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0019 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.7979 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 116.9993 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.7934 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0025 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -6.7194 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 174.3114 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 6.7202 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -174.3096 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 -2.811525 0.740446 -0.166835 2 6 0 -1.505899 0.476611 0.153662 3 6 0 -2.376071 3.059463 0.177898 4 6 0 -3.257719 2.064835 -0.154400 5 1 0 -3.412360 -0.013088 -0.638888 6 1 0 -4.194701 2.309026 -0.617090 7 6 0 -0.675666 1.487247 -1.690260 8 1 0 -1.046374 0.699131 -2.300242 9 6 0 -1.114066 2.788442 -1.678062 10 1 0 -1.889540 3.201710 -2.276795 11 1 0 -2.645683 4.088590 0.030810 12 1 0 -1.098681 -0.503224 -0.012263 13 6 0 -1.305150 2.794832 1.221892 14 1 0 -0.486522 3.491915 1.131817 15 1 0 -1.768722 2.993320 2.182328 16 6 0 -0.807509 1.317638 1.208055 17 1 0 0.265519 1.259566 1.110940 18 1 0 -1.051093 0.862983 2.162355 19 6 0 0.741222 1.477310 -1.257817 20 6 0 0.010406 3.646429 -1.237514 21 8 0 1.063567 2.790441 -0.912526 22 8 0 1.525546 0.585582 -1.165524 23 8 0 0.095792 4.829271 -1.125828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384596 2.725603 0.000000 4 C 1.397587 2.384582 1.370040 0.000000 5 H 1.073150 2.121917 3.343890 2.139254 0.000000 6 H 2.139240 3.343869 2.121927 1.073148 2.450459 7 C 2.727714 2.260691 2.975442 3.059325 3.293308 8 H 2.769276 2.506457 3.671572 3.370435 2.977456 9 C 3.059323 2.975451 2.260685 2.727710 3.769696 10 H 3.370431 3.671576 2.506485 2.769288 3.916203 11 H 3.358071 3.789538 1.073978 2.122375 4.226116 12 H 2.122366 1.073980 3.789541 3.358061 2.446630 13 C 2.901418 2.560384 1.518823 2.497919 3.973317 14 H 3.829192 3.329861 2.160411 3.372009 4.897037 15 H 3.417813 3.243206 2.095468 2.922241 4.438389 16 C 2.497909 1.518822 2.560383 2.901399 3.459375 17 H 3.372001 2.160399 3.329894 3.829197 4.267123 18 H 2.922202 2.095466 3.243172 3.417748 3.766968 19 C 3.788829 2.836059 3.779154 4.189779 4.456075 20 C 4.189795 3.779193 2.836053 3.788828 5.046359 21 O 4.446895 3.618387 3.618358 4.446884 5.288533 22 O 4.453263 3.307838 4.811184 5.107856 5.001867 23 O 5.107901 4.811254 3.307875 4.453293 5.999391 6 7 8 9 10 6 H 0.000000 7 C 3.769698 0.000000 8 H 3.916213 1.063310 0.000000 9 C 3.293298 1.373118 2.181034 0.000000 10 H 2.977461 2.181031 2.640905 1.063312 0.000000 11 H 2.446647 3.689179 4.413619 2.637514 2.585218 12 H 4.226098 2.637535 2.585197 3.689199 4.413626 13 C 3.459388 3.253715 4.106623 2.906250 3.570416 14 H 4.267141 3.466784 4.460056 2.963799 3.697474 15 H 3.767011 4.296506 5.087094 3.920862 4.465624 16 C 3.973295 2.906266 3.570400 3.253754 4.106665 17 H 4.897041 2.963848 3.697474 3.466879 4.460152 18 H 4.438314 3.920879 4.465607 4.296529 5.087111 19 C 5.046347 1.481445 2.210817 2.310361 3.306476 20 C 4.456063 2.310355 3.306469 1.481439 2.210809 21 O 5.288518 2.308272 3.278900 2.308276 3.278905 22 O 5.999356 2.435916 2.813406 3.476038 4.443182 23 O 5.001878 3.476041 4.443180 2.435920 2.813401 11 12 13 14 15 11 H 0.000000 12 H 4.845599 0.000000 13 C 2.211225 3.527455 0.000000 14 H 2.496040 4.200570 1.078977 0.000000 15 H 2.568600 4.182225 1.084774 1.730956 0.000000 16 C 3.527459 2.211220 1.558826 2.199164 2.163573 17 H 4.200614 2.496008 2.199171 2.355712 2.879568 18 H 4.182194 2.568608 2.163575 2.879589 2.248050 19 C 4.466596 2.976435 3.474545 3.358026 4.520255 20 C 2.976401 4.466647 2.916262 2.425807 3.909881 21 O 4.041487 4.041537 3.188508 2.659733 4.200136 22 O 5.576867 3.066281 4.312004 4.215799 5.278022 23 O 3.066286 5.576943 3.407840 2.687857 4.217941 16 17 18 19 20 16 C 0.000000 17 H 1.078978 0.000000 18 H 1.084773 1.730958 0.000000 19 C 2.916263 2.425844 3.909907 0.000000 20 C 3.474631 3.358189 4.520339 2.289013 0.000000 21 O 3.188564 2.659864 4.200212 1.395509 1.395522 22 O 3.407775 2.687790 4.217914 1.191160 3.416082 23 O 4.312138 4.216009 5.278157 3.416086 1.191168 21 22 23 21 O 0.000000 22 O 2.266900 0.000000 23 O 2.266917 4.478244 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 -2.297795 -0.698696 -0.654476 2 6 0 -1.372578 -1.362760 0.107087 3 6 0 -1.372462 1.362843 0.107176 4 6 0 -2.297742 0.698891 -0.654424 5 1 0 -2.852239 -1.225092 -1.407569 6 1 0 -2.852149 1.225367 -1.407486 7 6 0 0.385898 -0.686544 -1.142399 8 1 0 0.076054 -1.320415 -1.937906 9 6 0 0.385941 0.686574 -1.142373 10 1 0 0.076147 1.320490 -1.937867 11 1 0 -1.242693 2.422838 -0.006846 12 1 0 -1.242901 -2.422761 -0.006991 13 6 0 -0.941191 0.779393 1.441498 14 1 0 0.010865 1.177760 1.756275 15 1 0 -1.669633 1.124032 2.167673 16 6 0 -0.941294 -0.779434 1.441458 17 1 0 0.010697 -1.177952 1.756244 18 1 0 -1.669812 -1.124018 2.167581 19 6 0 1.437782 -1.144544 -0.205140 20 6 0 1.437871 1.144469 -0.205124 21 8 0 1.967223 -0.000070 0.392619 22 8 0 1.816853 -2.239175 0.072256 23 8 0 1.817059 2.239069 0.072273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022693 0.9009331 0.6866142 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 824.2964965177 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\fv611\Desktop\Physical\Wednesday\SDATS_exo_hessian4.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) = -605.603591253 A.U. after 1 cycles NFock= 1 Conv=0.39D-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 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-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 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-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= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.28D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.78D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.35D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 40 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 9.16D-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= 1.27D-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= 6.03D-11 8.65D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.30D-13 6.36D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64788 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13163 1.16326 1.18562 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43182 1.50878 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70221 1.76962 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93181 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96587 2.00682 2.02864 2.09145 Alpha virt. eigenvalues -- 2.14255 2.16492 2.32314 2.43098 2.51573 Alpha virt. eigenvalues -- 2.64005 3.29744 3.57300 3.74202 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267116 0.441530 -0.103381 0.421994 0.404824 -0.034949 2 C 0.441530 5.466244 -0.041941 -0.103385 -0.036917 0.002528 3 C -0.103381 -0.041941 5.466235 0.441537 0.002528 -0.036916 4 C 0.421994 -0.103385 0.441537 5.267107 -0.034947 0.404824 5 H 0.404824 -0.036917 0.002528 -0.034947 0.422454 -0.001636 6 H -0.034949 0.002528 -0.036916 0.404824 -0.001636 0.422456 7 C -0.026789 0.046095 -0.019630 -0.030593 0.000893 -0.000005 8 H -0.005092 -0.009594 0.000603 -0.000015 0.000138 0.000000 9 C -0.030593 -0.019629 0.046094 -0.026789 -0.000005 0.000893 10 H -0.000015 0.000603 -0.009593 -0.005092 0.000000 0.000138 11 H 0.003161 0.000028 0.397119 -0.036368 -0.000032 -0.002021 12 H -0.036369 0.397121 0.000028 0.003161 -0.002021 -0.000032 13 C 0.009934 -0.063633 0.263961 -0.105610 -0.000001 0.001921 14 H -0.000265 0.002906 -0.042827 0.003845 0.000001 -0.000026 15 H 0.000167 0.003718 -0.053583 -0.001971 -0.000006 -0.000026 16 C -0.105613 0.263962 -0.063633 0.009933 0.001921 -0.000001 17 H 0.003845 -0.042828 0.002906 -0.000265 -0.000026 0.000001 18 H -0.001971 -0.053583 0.003718 0.000167 -0.000026 -0.000006 19 C 0.000026 -0.005687 0.001198 0.000285 -0.000020 0.000002 20 C 0.000285 0.001198 -0.005688 0.000026 0.000002 -0.000020 21 O -0.000014 -0.000442 -0.000442 -0.000014 0.000000 0.000000 22 O 0.000031 -0.000237 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000237 0.000031 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026789 -0.005092 -0.030593 -0.000015 0.003161 -0.036369 2 C 0.046095 -0.009594 -0.019629 0.000603 0.000028 0.397121 3 C -0.019630 0.000603 0.046094 -0.009593 0.397119 0.000028 4 C -0.030593 -0.000015 -0.026789 -0.005092 -0.036368 0.003161 5 H 0.000893 0.000138 -0.000005 0.000000 -0.000032 -0.002021 6 H -0.000005 0.000000 0.000893 0.000138 -0.002021 -0.000032 7 C 5.966747 0.395174 0.187411 -0.024587 0.000445 -0.009915 8 H 0.395174 0.378450 -0.024586 -0.000122 -0.000007 0.000216 9 C 0.187411 -0.024586 5.966753 0.395174 -0.009916 0.000445 10 H -0.024587 -0.000122 0.395174 0.378453 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009916 0.000215 0.415094 0.000001 12 H -0.009915 0.000216 0.000445 -0.000007 0.000001 0.415096 13 C -0.002607 0.000012 -0.015584 0.000205 -0.033032 0.002203 14 H 0.000571 -0.000008 -0.004775 0.000034 -0.000601 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000869 -0.000021 16 C -0.015582 0.000205 -0.002606 0.000012 0.002203 -0.033033 17 H -0.004774 0.000034 0.000571 -0.000008 -0.000038 -0.000601 18 H 0.001202 0.000001 -0.000019 0.000001 -0.000021 -0.000869 19 C 0.145227 -0.025839 -0.075623 0.002258 -0.000021 0.000762 20 C -0.075622 0.002258 0.145218 -0.025840 0.000762 -0.000021 21 O -0.104356 0.001394 -0.104354 0.001394 0.000022 0.000022 22 O -0.082098 -0.000912 0.003662 -0.000003 0.000000 0.001407 23 O 0.003662 -0.000003 -0.082097 -0.000912 0.001407 0.000000 13 14 15 16 17 18 1 C 0.009934 -0.000265 0.000167 -0.105613 0.003845 -0.001971 2 C -0.063633 0.002906 0.003718 0.263962 -0.042828 -0.053583 3 C 0.263961 -0.042827 -0.053583 -0.063633 0.002906 0.003718 4 C -0.105610 0.003845 -0.001971 0.009933 -0.000265 0.000167 5 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002607 0.000571 -0.000019 -0.015582 -0.004774 0.001202 8 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 9 C -0.015584 -0.004775 0.001202 -0.002606 0.000571 -0.000019 10 H 0.000205 0.000034 0.000001 0.000012 -0.000008 0.000001 11 H -0.033032 -0.000601 -0.000869 0.002203 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033033 -0.000601 -0.000869 13 C 5.494927 0.380061 0.396842 0.219272 -0.032873 -0.043400 14 H 0.380061 0.457501 -0.025160 -0.032874 -0.004041 0.001858 15 H 0.396842 -0.025160 0.472120 -0.043400 0.001858 -0.006037 16 C 0.219272 -0.032874 -0.043400 5.494928 0.380060 0.396844 17 H -0.032873 -0.004041 0.001858 0.380060 0.457501 -0.025161 18 H -0.043400 0.001858 -0.006037 0.396844 -0.025161 0.472119 19 C 0.002129 -0.000184 0.000004 -0.018073 0.002831 0.000034 20 C -0.018072 0.002830 0.000034 0.002129 -0.000184 0.000004 21 O 0.000845 0.000589 0.000026 0.000845 0.000587 0.000026 22 O 0.000035 -0.000009 0.000000 -0.002747 0.003010 -0.000020 23 O -0.002746 0.003008 -0.000020 0.000035 -0.000009 0.000000 19 20 21 22 23 1 C 0.000026 0.000285 -0.000014 0.000031 0.000002 2 C -0.005687 0.001198 -0.000442 -0.000237 0.000001 3 C 0.001198 -0.005688 -0.000442 0.000001 -0.000237 4 C 0.000285 0.000026 -0.000014 0.000002 0.000031 5 H -0.000020 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000020 0.000000 0.000000 0.000000 7 C 0.145227 -0.075622 -0.104356 -0.082098 0.003662 8 H -0.025839 0.002258 0.001394 -0.000912 -0.000003 9 C -0.075623 0.145218 -0.104354 0.003662 -0.082097 10 H 0.002258 -0.025840 0.001394 -0.000003 -0.000912 11 H -0.000021 0.000762 0.000022 0.000000 0.001407 12 H 0.000762 -0.000021 0.000022 0.001407 0.000000 13 C 0.002129 -0.018072 0.000845 0.000035 -0.002746 14 H -0.000184 0.002830 0.000589 -0.000009 0.003008 15 H 0.000004 0.000034 0.000026 0.000000 -0.000020 16 C -0.018073 0.002129 0.000845 -0.002747 0.000035 17 H 0.002831 -0.000184 0.000587 0.003010 -0.000009 18 H 0.000034 0.000004 0.000026 -0.000020 0.000000 19 C 4.406630 -0.082161 0.185084 0.565241 -0.001273 20 C -0.082161 4.406655 0.185083 -0.001272 0.565242 21 O 0.185084 0.185083 8.640025 -0.045015 -0.045013 22 O 0.565241 -0.001272 -0.045015 8.142154 -0.000001 23 O -0.001273 0.565242 -0.045013 -0.000001 8.142149 Mulliken charges: 1 1 C -0.207865 2 C -0.248057 3 C -0.248058 4 C -0.207864 5 H 0.242875 6 H 0.242874 7 C -0.350853 8 H 0.287688 9 C -0.350847 10 H 0.287687 11 H 0.262468 12 H 0.262465 13 C -0.454789 14 H 0.257606 15 H 0.255139 16 C -0.454788 17 H 0.257605 18 H 0.255138 19 C 0.897169 20 C 0.897153 21 O -0.716293 22 O -0.583227 23 O -0.583224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035010 2 C 0.014408 3 C 0.014410 4 C 0.035009 7 C -0.063165 9 C -0.063161 13 C 0.057956 16 C 0.057955 19 C 0.897169 20 C 0.897153 21 O -0.716293 22 O -0.583227 23 O -0.583224 APT charges: 1 1 C -0.094253 2 C -0.059658 3 C -0.059658 4 C -0.094259 5 H 0.058607 6 H 0.058606 7 C -0.090254 8 H 0.039261 9 C -0.090252 10 H 0.039258 11 H 0.038223 12 H 0.038219 13 C 0.049054 14 H 0.028702 15 H 0.008262 16 C 0.049057 17 H 0.028700 18 H 0.008260 19 C 1.222278 20 C 1.222275 21 O -0.869349 22 O -0.765541 23 O -0.765536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035646 2 C -0.021439 3 C -0.021435 4 C -0.035654 7 C -0.050993 9 C -0.050994 13 C 0.086018 16 C 0.086017 19 C 1.222278 20 C 1.222275 21 O -0.869349 22 O -0.765541 23 O -0.765536 Electronic spatial extent (au): = 1847.4366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5112 Y= 0.0002 Z= -2.2075 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0082 YY= -84.6385 ZZ= -70.1067 XY= -0.0001 XZ= -2.0892 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7571 YY= -4.3873 ZZ= 10.1444 XY= -0.0001 XZ= -2.0892 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5750 YYY= 0.0031 ZZZ= 1.6714 XYY= -30.7239 XXY= -0.0031 XXZ= -14.3769 XZZ= -0.5395 YZZ= -0.0002 YYZ= -5.9673 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5327 YYYY= -857.6218 ZZZZ= -408.7392 XXXY= -0.0046 XXXZ= 12.8995 YYYX= 0.0018 YYYZ= -0.0003 ZZZX= 7.5777 ZZZY= 0.0004 XXYY= -375.4120 XXZZ= -245.9171 YYZZ= -186.0751 XXYZ= -0.0009 YYXZ= 0.9449 ZZXY= 0.0006 N-N= 8.242964965177D+02 E-N=-3.065714183766D+03 KE= 6.044422555050D+02 Exact polarizability: 102.628 0.001 111.379 5.202 0.000 74.905 Approx polarizability: 99.855 0.001 122.583 7.896 0.001 70.675 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 --- -647.5027 -1.3470 -0.9485 -0.3436 -0.0010 -0.0010 Low frequencies --- -0.0009 42.4065 131.4296 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9113886 19.1368361 8.9226141 Diagonal vibrational hyperpolarizability: -322.5325315 0.0112052 -9.9926379 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 -- -647.5027 42.4065 131.4296 Red. masses -- 7.8757 4.4549 6.9187 Frc consts -- 1.9455 0.0047 0.0704 IR Inten -- 67.5098 0.5152 0.0050 Raman Activ -- 122.9831 0.4898 3.1645 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 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 -0.02 0.03 -0.01 0.07 15 1 -0.10 0.03 -0.13 -0.19 0.14 -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 0.34 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 -- 155.0563 192.6325 230.1260 Red. masses -- 8.9860 13.6480 5.5492 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3339 0.2313 0.8701 Raman Activ -- 1.5742 0.1587 2.2015 Depolar (P) -- 0.4318 0.7497 0.7500 Depolar (U) -- 0.6031 0.8570 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 0.18 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 -0.02 -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 0.08 0.00 0.00 0.25 -0.14 -0.22 12 1 0.20 0.01 -0.04 0.08 0.00 0.00 -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 0.00 0.00 -0.05 0.10 0.20 19 6 -0.12 -0.01 -0.03 -0.13 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 0.06 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 -- 263.3238 265.2179 403.2909 Red. masses -- 1.9061 3.7393 3.4717 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0141 3.6769 5.7793 Raman Activ -- 0.7875 4.9274 12.1974 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 2 6 0.04 0.00 0.00 0.07 0.00 0.09 0.10 0.02 -0.04 3 6 -0.04 0.00 0.01 0.07 0.00 0.09 0.10 -0.02 -0.04 4 6 -0.05 -0.04 0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 5 1 0.11 -0.04 -0.09 0.39 0.00 -0.21 -0.21 0.01 0.22 6 1 -0.11 -0.04 0.08 0.39 0.00 -0.21 -0.21 -0.01 0.22 7 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 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 0.00 0.10 0.00 -0.17 11 1 -0.10 0.01 -0.01 0.10 -0.01 0.11 0.16 -0.03 -0.08 12 1 0.10 0.01 0.01 0.10 0.01 0.11 0.16 0.03 -0.08 13 6 0.16 0.03 -0.05 -0.14 0.00 0.16 -0.15 0.01 0.05 14 1 0.30 -0.13 -0.29 -0.16 -0.01 0.28 -0.20 0.00 0.25 15 1 0.41 0.23 0.11 -0.24 0.02 0.05 -0.32 0.01 -0.13 16 6 -0.16 0.03 0.05 -0.14 0.00 0.16 -0.15 -0.01 0.05 17 1 -0.30 -0.13 0.29 -0.16 0.01 0.27 -0.20 0.00 0.25 18 1 -0.41 0.23 -0.11 -0.24 -0.02 0.05 -0.32 -0.01 -0.13 19 6 0.00 0.00 0.01 -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 0.03 0.00 -0.05 -0.05 -0.02 -0.07 0.06 0.04 0.07 23 8 -0.03 0.00 0.05 -0.05 0.02 -0.07 0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.1749 483.7999 588.0832 Red. masses -- 8.3145 6.0040 4.1028 Frc consts -- 0.9320 0.8280 0.8360 IR Inten -- 11.0849 0.3515 0.2498 Raman Activ -- 1.5556 10.4183 5.7875 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 0.02 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 0.06 -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 0.07 -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 -- 619.4062 635.2691 648.8607 Red. masses -- 3.0795 5.8161 4.5372 Frc consts -- 0.6961 1.3829 1.1255 IR Inten -- 0.5131 0.0776 11.1495 Raman Activ -- 3.9471 16.4120 1.2350 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4322 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 -0.03 -0.18 0.03 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 0.12 0.00 -0.10 0.36 -0.28 0.08 9 6 0.05 0.07 0.05 0.06 0.02 -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 -- 685.7699 791.5296 810.4022 Red. masses -- 10.5921 8.3405 3.4260 Frc consts -- 2.9349 3.0788 1.3257 IR Inten -- 1.7426 20.7618 3.5229 Raman Activ -- 10.3084 0.4405 5.9701 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2259 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 0.07 -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 0.01 0.09 0.02 -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 -0.01 -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 0.13 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 -- 819.3862 847.7764 861.3094 Red. masses -- 1.4498 6.5407 3.5392 Frc consts -- 0.5735 2.7697 1.5469 IR Inten -- 131.1536 1.6522 12.2391 Raman Activ -- 7.8701 10.2417 16.5635 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0437 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 0.09 0.21 0.09 15 1 0.04 0.01 0.02 0.04 0.01 0.08 0.06 0.17 0.20 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 -- 897.3078 926.2464 937.8746 Red. masses -- 1.1941 7.1362 1.7701 Frc consts -- 0.5665 3.6072 0.9173 IR Inten -- 4.4165 1.1639 0.9709 Raman Activ -- 10.1567 4.0377 16.0192 Depolar (P) -- 0.4460 0.5379 0.7500 Depolar (U) -- 0.6169 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 -0.05 3 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 -0.03 -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 -0.01 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 -0.07 0.50 -0.21 -0.20 12 1 -0.04 0.02 0.00 0.09 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 0.09 -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 0.17 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 -- 952.8207 973.8954 1009.9073 Red. masses -- 2.3852 1.2460 7.6762 Frc consts -- 1.2759 0.6963 4.6127 IR Inten -- 3.4051 21.5719 101.6696 Raman Activ -- 1.4824 23.2876 0.1505 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 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 -- 1066.0967 1067.3603 1097.1618 Red. masses -- 2.6867 1.7612 2.2152 Frc consts -- 1.7991 1.1822 1.5711 IR Inten -- 7.2056 4.7171 22.3397 Raman Activ -- 10.1441 14.9268 2.8579 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3653 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 0.04 0.04 -0.02 0.05 0.15 2 6 -0.01 0.14 -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 0.07 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 -0.09 -0.09 0.10 -0.41 -0.18 0.41 0.14 0.10 -0.18 9 6 0.02 0.01 -0.01 -0.09 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 0.03 -0.05 -0.13 0.18 -0.06 -0.19 13 6 -0.04 0.16 -0.05 -0.04 0.03 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 -0.22 -0.01 0.05 0.17 -0.03 0.05 -0.03 18 1 0.03 -0.25 -0.02 -0.09 0.07 -0.14 0.00 0.07 -0.05 19 6 -0.01 0.00 0.02 -0.06 -0.05 -0.07 0.04 0.03 0.03 20 6 -0.01 0.00 0.02 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 -- 1116.5114 1149.1035 1161.0342 Red. masses -- 1.4135 1.5521 2.1291 Frc consts -- 1.0382 1.2075 1.6910 IR Inten -- 2.4882 0.1743 27.6012 Raman Activ -- 2.0276 0.2572 0.7479 Depolar (P) -- 0.6959 0.7500 0.7500 Depolar (U) -- 0.8207 0.8571 0.8571 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 0.00 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 -0.02 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 -0.07 -0.03 9 6 -0.03 -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 -0.08 -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 -- 1166.1628 1182.1459 1189.0997 Red. masses -- 1.5246 1.5742 1.6789 Frc consts -- 1.2216 1.2961 1.3987 IR Inten -- 27.6637 15.3973 2.5828 Raman Activ -- 29.1396 1.6036 8.9106 Depolar (P) -- 0.2225 0.7500 0.4797 Depolar (U) -- 0.3641 0.8571 0.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.03 -0.03 -0.02 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 0.20 0.02 -0.14 0.19 -0.33 -0.04 6 1 0.01 -0.14 -0.03 -0.20 0.02 0.14 0.19 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 -0.14 -0.24 -0.09 11 1 -0.16 -0.01 -0.14 0.34 -0.07 -0.20 -0.14 0.07 0.38 12 1 -0.16 0.01 -0.14 -0.34 -0.07 0.20 -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 -0.04 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 -- 1294.3498 1303.3151 1317.4858 Red. masses -- 1.2204 2.0948 1.5866 Frc consts -- 1.2046 2.0965 1.6226 IR Inten -- 1.1530 221.2860 114.7753 Raman Activ -- 9.8158 61.2268 10.8486 Depolar (P) -- 0.7500 0.2228 0.2190 Depolar (U) -- 0.8571 0.3644 0.3593 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 -0.19 -0.03 -0.31 0.16 0.03 0.34 12 1 -0.29 0.06 -0.47 -0.19 0.03 -0.31 0.16 -0.03 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 0.06 -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 -0.05 -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 -- 1380.0431 1407.6451 1419.9594 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2479 2.1170 1.2907 IR Inten -- 4.9911 21.8727 1.5975 Raman Activ -- 8.5961 31.5776 3.9260 Depolar (P) -- 0.5576 0.2893 0.7500 Depolar (U) -- 0.7160 0.4488 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 0.00 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 -0.01 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 -0.09 0.43 -0.29 -0.09 0.48 -0.19 15 1 -0.13 0.42 -0.35 -0.04 0.29 -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 -0.43 -0.29 0.09 0.48 0.19 18 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.16 -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 -- 1465.3581 1515.0359 1529.0285 Red. masses -- 1.5289 1.3794 1.4033 Frc consts -- 1.9342 1.8654 1.9330 IR Inten -- 4.8845 7.4932 1.1145 Raman Activ -- 1.6437 0.3272 0.3157 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 -0.02 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 -- 1545.5542 1600.9309 1655.5526 Red. masses -- 2.3410 1.7032 3.6748 Frc consts -- 3.2948 2.5719 5.9343 IR Inten -- 31.3040 4.0353 7.2475 Raman Activ -- 92.8410 5.2849 5.9663 Depolar (P) -- 0.2791 0.4935 0.7429 Depolar (U) -- 0.4364 0.6609 0.8525 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 -0.08 -0.22 -0.05 5 1 -0.11 0.19 -0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 6 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.17 0.19 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 -0.09 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 0.10 15 1 0.02 -0.31 0.19 0.01 0.13 -0.07 0.17 0.23 0.05 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 -0.23 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 -- 1669.4447 1702.8821 1725.2551 Red. masses -- 1.1683 1.1369 2.6366 Frc consts -- 1.9184 1.9424 4.6238 IR Inten -- 17.4919 6.2561 14.1894 Raman Activ -- 14.0453 19.3643 12.3467 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 -0.03 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 0.05 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 0.00 -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 -0.22 0.19 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 -- 1980.6811 2064.5116 3206.8362 Red. masses -- 12.7057 12.3337 1.0742 Frc consts -- 29.3683 30.9726 6.5087 IR Inten -- 637.9325 229.8786 9.0423 Raman Activ -- 34.3175 96.4201 54.1725 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 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.05 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 -0.46 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 -- 3228.0459 3290.0695 3304.6939 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9402 7.0226 IR Inten -- 20.7257 3.3014 7.8832 Raman Activ -- 182.1556 18.4156 38.7036 Depolar (P) -- 0.1831 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7294 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 -0.25 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 -- 3339.3903 3350.3913 3362.7550 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1651 4.0910 10.0603 Raman Activ -- 48.9316 88.7563 19.7230 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 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 0.16 0.23 6 1 -0.33 0.31 -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 -0.54 -0.06 -0.08 0.61 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 -- 3372.9995 3470.0055 3487.6156 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7394 7.8860 IR Inten -- 13.0666 0.1233 1.2551 Raman Activ -- 212.4000 42.8323 73.3578 Depolar (P) -- 0.1480 0.7500 0.1018 Depolar (U) -- 0.2578 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 -0.42 -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 0.52 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 -- 1501.112282003.191202628.46464 X 1.00000 0.00000 0.00152 Y 0.00000 1.00000 0.00000 Z -0.00152 0.00000 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): 1.20227 0.90093 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.0 (Joules/Mol) 122.64842 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.01 189.10 223.09 277.15 331.10 (Kelvin) 378.86 381.59 580.24 627.56 696.08 846.12 891.19 914.01 933.56 986.67 1138.83 1165.99 1178.91 1219.76 1239.23 1291.02 1332.66 1349.39 1370.89 1401.22 1453.03 1533.87 1535.69 1578.57 1606.41 1653.30 1670.47 1677.85 1700.84 1710.85 1862.28 1875.18 1895.57 1985.57 2025.28 2043.00 2108.32 2179.80 2199.93 2223.71 2303.38 2381.97 2401.96 2450.06 2482.25 2849.75 2970.37 4613.92 4644.43 4733.67 4754.71 4804.63 4820.46 4838.25 4852.99 4992.56 5017.89 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.719 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 24.834 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 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 0.281953D-73 -73.549824 -169.354728 Total V=0 0.224896D+17 16.351982 37.651830 Vib (Bot) 0.299982D-87 -87.522905 -201.528936 Vib (Bot) 1 0.487811D+01 0.688252 1.584758 Vib (Bot) 2 0.155058D+01 0.190494 0.438629 Vib (Bot) 3 0.130577D+01 0.115868 0.266796 Vib (Bot) 4 0.103797D+01 0.016187 0.037271 Vib (Bot) 5 0.855825D+00 -0.067615 -0.155690 Vib (Bot) 6 0.736404D+00 -0.132884 -0.305977 Vib (Bot) 7 0.730453D+00 -0.136408 -0.314090 Vib (Bot) 8 0.440888D+00 -0.355672 -0.818965 Vib (Bot) 9 0.397538D+00 -0.400621 -0.922464 Vib (Bot) 10 0.344565D+00 -0.462728 -1.065471 Vib (Bot) 11 0.257016D+00 -0.590040 -1.358617 Vib (Bot) 12 0.236246D+00 -0.626635 -1.442881 Vib (V=0) 0.239277D+03 2.378901 5.477622 Vib (V=0) 1 0.540367D+01 0.732689 1.687078 Vib (V=0) 2 0.212920D+01 0.328217 0.755747 Vib (V=0) 3 0.189823D+01 0.278349 0.640922 Vib (V=0) 4 0.165212D+01 0.218043 0.502062 Vib (V=0) 5 0.149118D+01 0.173530 0.399567 Vib (V=0) 6 0.139011D+01 0.143048 0.329381 Vib (V=0) 7 0.138519D+01 0.141509 0.325837 Vib (V=0) 8 0.116662D+01 0.066929 0.154111 Vib (V=0) 9 0.113878D+01 0.056439 0.129955 Vib (V=0) 10 0.110723D+01 0.044237 0.101859 Vib (V=0) 11 0.106219D+01 0.026202 0.060333 Vib (V=0) 12 0.105300D+01 0.022430 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002765 13.821878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006948 0.000003453 -0.000002489 2 6 0.000009973 -0.000003303 0.000001317 3 6 0.000004141 0.000000126 -0.000002471 4 6 -0.000001589 -0.000002877 -0.000002518 5 1 -0.000000953 0.000001474 0.000000802 6 1 -0.000001316 0.000001135 0.000000645 7 6 0.000005389 -0.000018242 0.000003887 8 1 0.000001381 -0.000001198 -0.000001162 9 6 -0.000007179 0.000015960 0.000000933 10 1 0.000000305 0.000001463 0.000000693 11 1 -0.000000051 0.000000126 0.000000680 12 1 0.000000534 0.000001328 -0.000000307 13 6 -0.000001155 -0.000000782 0.000001506 14 1 -0.000000618 0.000000454 0.000000337 15 1 0.000000292 -0.000000187 0.000000105 16 6 0.000000168 -0.000000074 -0.000000733 17 1 -0.000000383 0.000000567 0.000001049 18 1 0.000000027 0.000000202 0.000000271 19 6 -0.000012572 0.000002993 -0.000002910 20 6 0.000000084 0.000004033 -0.000001448 21 8 0.000000530 0.000007200 0.000001205 22 8 0.000009821 -0.000010697 0.000000277 23 8 0.000000118 -0.000003153 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018242 RMS 0.000004498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017077 RMS 0.000002210 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 --- -0.04828 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02108 Eigenvalues --- 0.02470 0.02958 0.03111 0.03755 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05064 Eigenvalues --- 0.05289 0.05475 0.05928 0.06104 0.06957 Eigenvalues --- 0.07803 0.08421 0.08812 0.09751 0.10424 Eigenvalues --- 0.11701 0.13027 0.13957 0.14138 0.14210 Eigenvalues --- 0.16251 0.16874 0.20951 0.21845 0.25183 Eigenvalues --- 0.25994 0.26955 0.27806 0.29438 0.30156 Eigenvalues --- 0.35587 0.36392 0.36501 0.36936 0.38000 Eigenvalues --- 0.38571 0.38887 0.39664 0.39749 0.39780 Eigenvalues --- 0.39805 0.42456 0.42632 0.47414 0.48258 Eigenvalues --- 0.51408 1.01951 1.03426 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R2 1 -0.57139 -0.57139 0.13647 -0.13647 -0.13072 R13 D33 D3 D46 D20 1 0.12981 -0.12671 0.12671 0.11905 -0.11905 Angle between quadratic step and forces= 82.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00001 0.00000 0.00001 0.00001 2.58899 R2 2.64106 0.00000 0.00000 0.00001 0.00001 2.64107 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27209 0.00000 0.00000 0.00007 0.00007 4.27216 R5 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R6 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R7 2.58900 0.00000 0.00000 -0.00001 -0.00001 2.58899 R8 4.27208 0.00000 0.00000 0.00008 0.00008 4.27215 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.59482 0.00002 0.00000 0.00002 0.00002 2.59484 R14 2.79953 0.00000 0.00000 -0.00001 -0.00001 2.79951 R15 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R16 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R17 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94575 0.00000 0.00000 0.00000 0.00000 2.94575 R20 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.63713 0.00001 0.00000 0.00002 0.00002 2.63715 R23 2.25097 0.00001 0.00000 0.00001 0.00001 2.25098 R24 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A2 2.09583 0.00000 0.00000 0.00001 0.00001 2.09583 A3 2.08353 0.00000 0.00000 -0.00001 -0.00001 2.08352 A4 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64393 A5 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A6 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A7 1.71388 0.00000 0.00000 -0.00002 -0.00002 1.71387 A8 1.72118 0.00000 0.00000 0.00000 0.00000 1.72118 A9 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A10 1.64394 0.00000 0.00000 -0.00002 -0.00002 1.64393 A11 2.09543 0.00000 0.00000 0.00000 0.00000 2.09544 A12 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A13 1.71387 0.00000 0.00000 0.00000 0.00000 1.71387 A14 1.72117 0.00000 0.00000 0.00001 0.00001 1.72118 A15 2.02429 0.00000 0.00000 0.00000 0.00000 2.02428 A16 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A17 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A18 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A19 1.57932 0.00000 0.00000 0.00000 0.00000 1.57932 A20 1.87458 0.00000 0.00000 -0.00001 -0.00001 1.87457 A21 1.68117 0.00000 0.00000 -0.00001 -0.00001 1.68117 A22 2.20950 0.00000 0.00000 0.00001 0.00001 2.20951 A23 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A24 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A25 1.87458 0.00000 0.00000 0.00000 0.00000 1.87457 A26 1.57935 0.00000 0.00000 -0.00003 -0.00003 1.57932 A27 1.68118 0.00000 0.00000 -0.00001 -0.00001 1.68117 A28 2.20949 0.00000 0.00000 0.00002 0.00002 2.20951 A29 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A30 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A31 1.94445 0.00000 0.00000 -0.00001 -0.00001 1.94444 A32 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A33 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A34 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A35 1.94902 0.00000 0.00000 0.00000 0.00000 1.94903 A36 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A37 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A38 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A39 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A40 1.94903 0.00000 0.00000 0.00000 0.00000 1.94903 A41 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A42 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A43 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A44 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A45 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A46 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A47 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A48 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A49 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 D1 -1.17721 0.00000 0.00000 -0.00001 -0.00001 -1.17723 D2 -2.95714 0.00000 0.00000 0.00002 0.00002 -2.95712 D3 0.60966 0.00000 0.00000 -0.00003 -0.00003 0.60964 D4 1.71510 0.00000 0.00000 0.00000 0.00000 1.71510 D5 -0.06482 0.00000 0.00000 0.00002 0.00002 -0.06480 D6 -2.78121 0.00000 0.00000 -0.00002 -0.00002 -2.78123 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89410 0.00000 0.00000 0.00001 0.00001 2.89411 D9 -2.89408 0.00000 0.00000 -0.00002 -0.00002 -2.89411 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23956 0.00000 0.00000 0.00001 0.00001 -1.23955 D12 1.00952 0.00000 0.00000 0.00002 0.00002 1.00954 D13 2.94932 0.00000 0.00000 0.00001 0.00001 2.94933 D14 0.87573 0.00000 0.00000 0.00001 0.00001 0.87574 D15 3.12481 0.00000 0.00000 0.00002 0.00002 3.12483 D16 -1.21858 0.00000 0.00000 0.00001 0.00001 -1.21857 D17 2.93526 0.00000 0.00000 0.00001 0.00001 2.93526 D18 -1.09885 0.00000 0.00000 0.00002 0.00002 -1.09883 D19 0.84095 0.00000 0.00000 0.00001 0.00001 0.84096 D20 -0.57340 0.00000 0.00000 0.00006 0.00006 -0.57333 D21 -2.77860 0.00000 0.00000 0.00006 0.00006 -2.77855 D22 1.49474 0.00000 0.00000 0.00006 0.00006 1.49480 D23 1.16935 0.00000 0.00000 0.00004 0.00004 1.16939 D24 -1.03586 0.00000 0.00000 0.00003 0.00003 -1.03583 D25 -3.04570 0.00000 0.00000 0.00003 0.00003 -3.04567 D26 2.97664 0.00000 0.00000 0.00002 0.00002 2.97665 D27 0.77143 0.00000 0.00000 0.00001 0.00001 0.77144 D28 -1.23841 0.00000 0.00000 0.00001 0.00001 -1.23840 D29 1.17721 0.00000 0.00000 0.00002 0.00002 1.17723 D30 -1.71509 0.00000 0.00000 -0.00001 -0.00001 -1.71510 D31 2.95711 0.00000 0.00000 0.00001 0.00001 2.95712 D32 0.06481 0.00000 0.00000 -0.00002 -0.00002 0.06480 D33 -0.60966 0.00000 0.00000 0.00002 0.00002 -0.60964 D34 2.78123 0.00000 0.00000 -0.00001 -0.00001 2.78123 D35 -1.00955 0.00000 0.00000 0.00001 0.00001 -1.00954 D36 1.23953 0.00000 0.00000 0.00002 0.00002 1.23955 D37 -2.94934 0.00000 0.00000 0.00001 0.00001 -2.94933 D38 -3.12484 0.00000 0.00000 0.00001 0.00001 -3.12483 D39 -0.87575 0.00000 0.00000 0.00002 0.00002 -0.87574 D40 1.21855 0.00000 0.00000 0.00001 0.00001 1.21857 D41 1.09882 0.00000 0.00000 0.00001 0.00001 1.09883 D42 -2.93528 0.00000 0.00000 0.00002 0.00002 -2.93526 D43 -0.84097 0.00000 0.00000 0.00002 0.00002 -0.84096 D44 2.77853 0.00000 0.00000 0.00002 0.00002 2.77855 D45 -1.49481 0.00000 0.00000 0.00002 0.00002 -1.49480 D46 0.57332 0.00000 0.00000 0.00002 0.00002 0.57334 D47 1.03579 0.00000 0.00000 0.00003 0.00003 1.03583 D48 3.04564 0.00000 0.00000 0.00003 0.00003 3.04567 D49 -1.16942 0.00000 0.00000 0.00003 0.00003 -1.16939 D50 -0.77147 0.00000 0.00000 0.00003 0.00003 -0.77144 D51 1.23838 0.00000 0.00000 0.00002 0.00002 1.23840 D52 -2.97668 0.00000 0.00000 0.00003 0.00003 -2.97665 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -1.81720 0.00000 0.00000 0.00001 0.00001 -1.81718 D55 1.79600 0.00000 0.00000 -0.00003 -0.00003 1.79596 D56 1.81720 0.00000 0.00000 -0.00002 -0.00002 1.81718 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.67001 0.00000 0.00000 -0.00003 -0.00003 -2.67004 D59 -1.79595 0.00000 0.00000 -0.00001 -0.00001 -1.79596 D60 2.67001 0.00000 0.00000 0.00002 0.00002 2.67004 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.86058 0.00000 0.00000 0.00003 0.00003 -1.86056 D63 1.26081 0.00000 0.00000 0.00004 0.00004 1.26085 D64 2.77857 0.00000 0.00000 0.00003 0.00003 2.77860 D65 -0.38322 0.00000 0.00000 0.00004 0.00004 -0.38318 D66 0.07044 0.00000 0.00000 0.00002 0.00002 0.07046 D67 -3.09135 0.00000 0.00000 0.00003 0.00003 -3.09132 D68 1.86054 0.00000 0.00000 0.00001 0.00001 1.86056 D69 -1.26087 0.00000 0.00000 0.00002 0.00002 -1.26085 D70 -0.07048 0.00000 0.00000 0.00002 0.00002 -0.07046 D71 3.09129 0.00000 0.00000 0.00003 0.00003 3.09132 D72 -2.77857 0.00000 0.00000 -0.00003 -0.00003 -2.77860 D73 0.38320 0.00000 0.00000 -0.00002 -0.00002 0.38318 D74 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D75 2.20278 0.00000 0.00000 -0.00004 -0.00004 2.20275 D76 -2.04193 0.00000 0.00000 -0.00005 -0.00005 -2.04198 D77 -2.20270 0.00000 0.00000 -0.00005 -0.00005 -2.20275 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 2.03851 0.00000 0.00000 -0.00004 -0.00004 2.03846 D80 2.04202 0.00000 0.00000 -0.00005 -0.00005 2.04198 D81 -2.03843 0.00000 0.00000 -0.00003 -0.00003 -2.03846 D82 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D83 -0.11728 0.00000 0.00000 0.00000 0.00000 -0.11728 D84 3.04231 0.00000 0.00000 -0.00002 -0.00002 3.04229 D85 0.11729 0.00000 0.00000 -0.00001 -0.00001 0.11728 D86 -3.04228 0.00000 0.00000 -0.00002 -0.00002 -3.04229 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.962429D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0731 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2607 -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) 1.37 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2607 -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(7,19) 1.4814 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4814 -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) 1.3955 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9902 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0821 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3774 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.1912 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0592 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.602 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1982 -DE/DX = 0.0 ! ! A8 A(7,2,16) 98.6165 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9827 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.1909 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.0595 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6021 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1973 -DE/DX = 0.0 ! ! A14 A(9,3,13) 98.6159 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9831 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.9908 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.3764 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0825 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.4883 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4056 -DE/DX = 0.0 ! ! A21 A(2,7,19) 96.3242 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.5949 -DE/DX = 0.0 ! ! A23 A(8,7,19) 119.731 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.0064 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4053 -DE/DX = 0.0 ! ! A26 A(3,9,10) 90.4903 -DE/DX = 0.0 ! ! A27 A(3,9,20) 96.3243 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.5945 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.0063 -DE/DX = 0.0 ! ! A30 A(10,9,20) 119.7305 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.4086 -DE/DX = 0.0 ! ! A32 A(3,13,15) 105.9848 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.5882 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.256 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6709 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.5226 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.5883 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.4077 -DE/DX = 0.0 ! ! A39 A(2,16,18) 105.9848 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6713 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.5228 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2562 -DE/DX = 0.0 ! ! A43 A(7,19,21) 106.6687 -DE/DX = 0.0 ! ! A44 A(7,19,22) 131.1018 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.2195 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.6686 -DE/DX = 0.0 ! ! A47 A(9,20,23) 131.1021 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.2194 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.196 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.4494 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.4316 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.9312 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 98.268 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.7141 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.3514 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.8195 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.8188 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.0214 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.8412 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 168.9834 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.1755 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0381 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -69.8197 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.1778 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.9596 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 48.1826 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8531 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.2023 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 85.6423 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 66.9988 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.3503 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -174.5058 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5487 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 44.1995 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.9559 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.4491 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -98.2674 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.4301 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.7136 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.9307 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.3528 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.8429 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.02 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -168.985 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0399 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.177 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 69.818 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.9578 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.1793 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -48.1843 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.1979 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -85.6463 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8488 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.3466 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 174.5023 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.0026 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -44.202 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.9538 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5511 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.1176 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 102.9031 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.118 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -152.9801 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -102.9006 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 152.9805 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0013 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -106.6036 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 72.239 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 159.2003 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -21.957 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 4.036 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -177.1214 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 106.6013 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -72.2425 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -4.038 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 177.1181 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -159.2004 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 21.9558 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0027 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 126.21 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -116.994 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -126.2054 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0019 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.7979 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 116.9993 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.7934 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0025 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -6.7194 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 174.3114 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 6.7202 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -174.3096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C10H10O3|FV611|13-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| SDATS - Exo - Hessian Optimisation - longer bonds||0,1|C,-2.8115246576 ,0.7404460404,-0.166835193|C,-1.5058991845,0.4766105548,0.153662274|C, -2.3760714688,3.0594625509,0.1778980194|C,-3.2577192296,2.0648349866,- 0.1544002696|H,-3.41235984,-0.0130882719,-0.6388880922|H,-4.1947010293 ,2.3090260685,-0.6170897375|C,-0.6756662817,1.487246532,-1.6902603341| H,-1.0463741456,0.6991313759,-2.3002422952|C,-1.1140663996,2.788441749 3,-1.6780621999|H,-1.8895404404,3.2017098793,-2.2767952278|H,-2.645683 466,4.0885903902,0.0308103433|H,-1.0986814262,-0.5032239339,-0.0122629 966|C,-1.3051502682,2.794831883,1.2218917975|H,-0.4865215899,3.4919145 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JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:11:48 2014.