Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3016. 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_endo_hessian.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 - Endo - Hessian Optimisation - longer bonds -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.70248 -2.02479 0. C -1.28628 -2.18635 0.27438 C -2.23451 0.43724 0.27446 C -3.22022 -0.59255 0.00078 H -3.0758 -2.57248 0.90259 H -3.85633 -0.41074 0.90428 C -0.56772 -1.13134 -1.51744 H 0.552 -1.13831 -1.53083 C -1.00835 0.08522 -1.51791 H -0.15259 0.80733 -1.53258 H -2.6156 1.4915 0.2745 H -0.9052 -3.2406 0.27438 C -1.19482 0.13959 1.24265 H -0.33843 0.86101 1.2555 H -1.80878 0.33035 2.15952 C -0.67763 -1.29285 1.24298 H 0.44208 -1.3008 1.25689 H -1.02895 -1.83169 2.15961 C -1.15976 -2.03476 -2.50358 C -1.59257 -0.147 -2.78668 O -0.74892 -1.17218 -3.31788 O -1.84125 -3.27886 -2.68437 O -2.13216 1.17622 -2.73348 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) 1.4626 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.416 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) 1.2554 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.43 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.43 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8039 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 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) 110.2558 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 96.802 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.8738 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 96.9337 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.2652 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 113.1321 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 116.2745 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 121.7559 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 89.2342 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.1618 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) 83.1339 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 144.641 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 132.2025 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 101.9468 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 88.3149 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 154.1331 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 93.3578 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) 179.2785 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 63.5239 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -80.0134 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -108.5628 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 108.6765 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.4664 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -61.7407 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.9548 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 58.7478 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.6732 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.555 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 179.2379 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) -179.3389 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.9697 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -63.5828 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -36.4982 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 79.9493 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.5551 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 179.2366 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 42.3933 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.9544 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 58.7461 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -78.0972 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.4643 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.744 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 161.4128 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) 120.8053 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -123.6395 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -120.6899 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0545 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 115.6098 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 108.8211 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -130.4345 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -14.8793 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 173.4547 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) -8.3697 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -71.8933 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) 106.2823 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 57.2265 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -124.598 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -139.9957 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 63.9537 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -26.9435 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 177.0059 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 84.9776 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -71.073 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) -63.1617 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 118.2635 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 69.2744 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -179.1646 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 -2.702479 -2.024793 0.000000 2 6 0 -1.286278 -2.186345 0.274379 3 6 0 -2.234513 0.437243 0.274465 4 6 0 -3.220217 -0.592551 0.000781 5 1 0 -3.075803 -2.572477 0.902587 6 1 0 -3.856328 -0.410742 0.904278 7 6 0 -0.567717 -1.131336 -1.517443 8 1 0 0.552003 -1.138306 -1.530829 9 6 0 -1.008352 0.085220 -1.517911 10 1 0 -0.152594 0.807333 -1.532579 11 1 0 -2.615601 1.491498 0.274497 12 1 0 -0.905202 -3.240596 0.274381 13 6 0 -1.194821 0.139594 1.242648 14 1 0 -0.338428 0.861007 1.255504 15 1 0 -1.808783 0.330354 2.159518 16 6 0 -0.677630 -1.292848 1.242975 17 1 0 0.442080 -1.300799 1.256890 18 1 0 -1.028953 -1.831686 2.159612 19 6 0 -1.159762 -2.034758 -2.503577 20 6 0 -1.592571 -0.146999 -2.786684 21 8 0 -0.748923 -1.172177 -3.317878 22 8 0 -1.841245 -3.278862 -2.684367 23 8 0 -2.132158 1.176223 -2.733480 --------------------------------------------------------------------- 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 1.119818 1.935495 3.187589 2.180417 0.000000 6 H 2.180424 3.186643 1.935466 1.119821 2.298330 7 C 2.767329 2.200000 2.906817 3.103393 3.771462 8 H 3.704180 2.781446 3.675066 4.107715 4.597754 9 C 3.102624 2.906811 2.200000 2.767335 4.146868 10 H 4.107511 3.675928 2.781503 3.704211 5.089037 11 H 3.528059 3.910707 1.121018 2.187176 4.137895 12 H 2.187159 1.121010 3.910699 3.527930 2.356381 13 C 2.915781 2.521091 1.451528 2.486061 3.317991 14 H 3.936098 3.338769 2.176500 3.462928 4.405291 15 H 3.317970 3.187559 1.935484 2.739351 3.407586 16 C 2.486110 1.451540 2.520935 2.915169 2.739443 17 H 3.462974 2.176406 3.339176 3.935968 3.757419 18 H 2.738960 1.935485 3.186721 3.316270 2.513658 19 C 2.940744 2.784964 3.870839 3.549260 3.944910 20 C 3.538872 3.690915 3.181833 3.258483 4.657643 21 O 3.943558 3.771153 4.207390 4.178129 5.018718 22 O 3.085488 3.202461 4.766422 4.040773 3.858672 23 O 4.247786 4.590162 3.099080 3.433456 5.306995 6 7 8 9 10 6 H 0.000000 7 C 4.147162 0.000000 8 H 5.088465 1.119822 0.000000 9 C 3.771464 1.293897 1.982900 0.000000 10 H 4.597784 1.982673 2.069293 1.119814 0.000000 11 H 2.356808 3.779436 4.495418 2.788116 3.130496 12 H 4.136905 2.788101 3.130791 3.779418 4.496360 13 C 2.738792 3.102680 3.518039 2.767384 3.038749 14 H 3.757170 3.422169 3.543130 2.956767 2.794785 15 H 2.513422 4.146906 4.620491 3.771507 4.074561 16 C 3.316165 2.767323 3.038070 3.103375 3.519960 17 H 4.403731 2.957251 2.794613 3.424080 3.546688 18 H 3.404261 3.771467 4.074255 4.147183 4.622196 19 C 4.639222 1.462583 2.163331 2.342812 3.167760 20 C 4.337898 1.905313 2.675642 1.415988 2.134727 21 O 5.297391 1.809991 2.210678 2.210934 2.731549 22 O 5.016477 2.755985 3.411783 3.656689 4.568932 23 O 4.327182 3.041554 3.742744 1.982633 2.344550 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 4.719284 3.039062 4.331655 4.815676 5.268723 20 C 3.619681 4.406012 4.059046 4.350659 4.973884 21 O 4.846112 4.148144 4.766336 5.021769 5.777782 22 O 5.666642 3.103519 5.246441 5.909277 6.040754 23 O 3.062848 5.482785 4.214593 4.385067 4.976092 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 3.849615 4.152795 4.669442 0.000000 20 C 4.288151 4.671354 5.255633 1.957321 0.000000 21 O 4.563006 4.729009 5.524153 1.255356 1.430000 22 O 4.552171 4.965865 5.120378 1.430000 3.143385 23 O 4.901444 5.355874 5.848668 3.362857 1.430000 21 22 23 21 O 0.000000 22 O 2.456140 0.000000 23 O 2.787444 4.464843 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 0.958441 -1.138940 1.189617 2 6 0 1.081189 -1.461231 -0.220372 3 6 0 1.516049 1.209009 0.460128 4 6 0 1.196568 0.318673 1.561140 5 1 0 1.809588 -1.773736 1.545390 6 1 0 2.169426 0.426141 2.105195 7 6 0 -0.610803 -0.230860 -0.901070 8 1 0 -0.724974 -0.334067 -2.010265 9 6 0 -0.409576 1.007483 -0.584551 10 1 0 -0.404149 1.646547 -1.504090 11 1 0 1.690795 2.282015 0.733631 12 1 0 0.906479 -2.534237 -0.493866 13 6 0 2.339074 0.687549 -0.615810 14 1 0 2.371517 1.321980 -1.538012 15 1 0 3.324347 0.800011 -0.095638 16 6 0 2.102063 -0.770370 -0.986854 17 1 0 2.014709 -0.878400 -2.098028 18 1 0 2.966293 -1.400357 -0.654859 19 6 0 -1.651796 -0.930486 -0.148737 20 6 0 -1.640679 1.008951 0.115022 21 8 0 -2.377136 -0.000938 -0.579712 22 8 0 -1.935361 -2.071956 0.664612 23 8 0 -1.363405 2.353573 0.515032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2440684 0.8443138 0.6568951 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 815.3769761602 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= 3.61D-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) = -604.874477718 A.U. after 22 cycles NFock= 22 Conv=0.61D-08 -V/T= 2.0014 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= 1.18D-01 7.34D-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= 7.31D-03 2.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.24D-04 3.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.27D-06 3.91D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-08 2.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-10 1.87D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-12 1.11D-07. 26 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.91D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 488 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 -- -20.59975 -20.49909 -20.49424 -11.38789 -11.38773 Alpha occ. eigenvalues -- -11.25710 -11.23525 -11.20947 -11.20853 -11.20584 Alpha occ. eigenvalues -- -11.19860 -11.19814 -11.19559 -1.64385 -1.33937 Alpha occ. eigenvalues -- -1.29174 -1.19109 -1.15570 -1.05168 -1.02195 Alpha occ. eigenvalues -- -0.99702 -0.86117 -0.85658 -0.81962 -0.81856 Alpha occ. eigenvalues -- -0.75009 -0.69631 -0.68650 -0.67077 -0.65754 Alpha occ. eigenvalues -- -0.65315 -0.63125 -0.59853 -0.57197 -0.56887 Alpha occ. eigenvalues -- -0.55405 -0.54142 -0.53658 -0.49391 -0.48163 Alpha occ. eigenvalues -- -0.47778 -0.46575 -0.45578 -0.43058 -0.38174 Alpha occ. eigenvalues -- -0.32023 -0.27405 Alpha virt. eigenvalues -- 0.00549 0.05737 0.08756 0.11237 0.20108 Alpha virt. eigenvalues -- 0.22051 0.24374 0.25509 0.27136 0.28594 Alpha virt. eigenvalues -- 0.29413 0.31353 0.32310 0.33337 0.35349 Alpha virt. eigenvalues -- 0.38174 0.40088 0.40980 0.41399 0.44965 Alpha virt. eigenvalues -- 0.45186 0.46970 0.48438 0.57452 0.59253 Alpha virt. eigenvalues -- 0.60873 0.64353 0.69840 0.80638 0.85622 Alpha virt. eigenvalues -- 0.88840 0.89574 0.92620 0.93795 0.94453 Alpha virt. eigenvalues -- 0.96695 0.99648 1.00661 1.01836 1.03822 Alpha virt. eigenvalues -- 1.03979 1.06173 1.07522 1.08739 1.10118 Alpha virt. eigenvalues -- 1.15348 1.15702 1.17379 1.21037 1.21656 Alpha virt. eigenvalues -- 1.23996 1.25209 1.26221 1.27686 1.28021 Alpha virt. eigenvalues -- 1.29841 1.31679 1.33280 1.35173 1.35392 Alpha virt. eigenvalues -- 1.36977 1.39468 1.40792 1.43802 1.46914 Alpha virt. eigenvalues -- 1.50258 1.55490 1.67230 1.71730 1.72966 Alpha virt. eigenvalues -- 1.82260 1.86835 1.88446 1.93825 1.96615 Alpha virt. eigenvalues -- 1.98406 1.98786 2.03521 2.05604 2.08143 Alpha virt. eigenvalues -- 2.17462 2.20731 2.36352 2.41480 2.55506 Alpha virt. eigenvalues -- 2.81390 3.14320 3.42503 3.53479 3.78179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400404 0.298118 -0.092793 0.450893 0.378101 -0.046000 2 C 0.298118 5.723863 -0.030669 -0.097925 -0.109226 0.007764 3 C -0.092793 -0.030669 5.565560 0.286742 0.008127 -0.107446 4 C 0.450893 -0.097925 0.286742 5.462773 -0.045364 0.383008 5 H 0.378101 -0.109226 0.008127 -0.045364 0.518930 -0.003243 6 H -0.046000 0.007764 -0.107446 0.383008 -0.003243 0.538679 7 C -0.020466 0.139698 -0.010956 -0.002173 0.002111 -0.000141 8 H 0.000192 -0.002141 0.001353 -0.000073 0.000005 0.000003 9 C -0.004844 -0.001657 0.133036 -0.026306 0.000024 0.002815 10 H -0.000049 0.000909 -0.001820 0.000149 0.000001 0.000007 11 H 0.003187 -0.000332 0.394981 -0.036795 -0.000071 -0.004430 12 H -0.039780 0.401143 -0.000355 0.003546 -0.004378 -0.000076 13 C -0.006304 -0.062094 0.162981 -0.121427 -0.001393 0.010219 14 H 0.000219 0.002442 -0.033152 0.004199 0.000017 -0.000241 15 H 0.001717 0.005628 -0.084012 -0.002887 -0.000094 0.002243 16 C -0.114067 0.181471 -0.061456 -0.007699 0.010707 -0.001116 17 H 0.004084 -0.034502 0.002101 0.000232 -0.000298 0.000013 18 H -0.005223 -0.109417 0.006507 0.002664 0.003896 -0.000074 19 C -0.006951 -0.037195 0.001989 0.001782 -0.000071 0.000018 20 C 0.000574 0.006898 -0.003973 -0.004435 0.000031 0.000052 21 O 0.000034 0.002666 0.000138 -0.000113 0.000001 0.000000 22 O 0.001152 -0.000423 -0.000001 -0.000066 0.000020 0.000000 23 O 0.000026 -0.000023 -0.002617 -0.000145 0.000000 -0.000018 7 8 9 10 11 12 1 C -0.020466 0.000192 -0.004844 -0.000049 0.003187 -0.039780 2 C 0.139698 -0.002141 -0.001657 0.000909 -0.000332 0.401143 3 C -0.010956 0.001353 0.133036 -0.001820 0.394981 -0.000355 4 C -0.002173 -0.000073 -0.026306 0.000149 -0.036795 0.003546 5 H 0.002111 0.000005 0.000024 0.000001 -0.000071 -0.004378 6 H -0.000141 0.000003 0.002815 0.000007 -0.004430 -0.000076 7 C 6.536058 0.365297 -0.109412 -0.107600 0.000343 -0.004926 8 H 0.365297 0.440923 -0.054387 -0.005803 -0.000009 0.000024 9 C -0.109412 -0.054387 5.945154 0.462284 -0.004010 0.000232 10 H -0.107600 -0.005803 0.462284 0.441586 -0.000163 -0.000006 11 H 0.000343 -0.000009 -0.004010 -0.000163 0.443293 0.000005 12 H -0.004926 0.000024 0.000232 -0.000006 0.000005 0.460585 13 C -0.005892 -0.000237 -0.044749 -0.001109 -0.054874 0.002809 14 H 0.001028 -0.000166 -0.003857 0.000820 -0.000343 -0.000018 15 H -0.000068 0.000015 0.003239 0.000019 -0.001891 -0.000029 16 C -0.032657 -0.001318 -0.006710 0.000019 0.002595 -0.052265 17 H -0.006002 0.000992 0.000883 -0.000110 -0.000019 -0.000422 18 H 0.003384 0.000020 -0.000045 0.000004 -0.000031 -0.002695 19 C 0.162034 -0.038202 -0.106417 0.008062 -0.000007 0.000419 20 C -0.367836 0.020036 0.281519 -0.046896 -0.000365 -0.000026 21 O -0.266934 -0.006149 -0.116864 0.000759 0.000001 0.000013 22 O -0.041110 -0.000088 0.000792 -0.000006 0.000000 0.000928 23 O 0.023084 -0.000382 -0.121124 -0.016690 0.000816 0.000000 13 14 15 16 17 18 1 C -0.006304 0.000219 0.001717 -0.114067 0.004084 -0.005223 2 C -0.062094 0.002442 0.005628 0.181471 -0.034502 -0.109417 3 C 0.162981 -0.033152 -0.084012 -0.061456 0.002101 0.006507 4 C -0.121427 0.004199 -0.002887 -0.007699 0.000232 0.002664 5 H -0.001393 0.000017 -0.000094 0.010707 -0.000298 0.003896 6 H 0.010219 -0.000241 0.002243 -0.001116 0.000013 -0.000074 7 C -0.005892 0.001028 -0.000068 -0.032657 -0.006002 0.003384 8 H -0.000237 -0.000166 0.000015 -0.001318 0.000992 0.000020 9 C -0.044749 -0.003857 0.003239 -0.006710 0.000883 -0.000045 10 H -0.001109 0.000820 0.000019 0.000019 -0.000110 0.000004 11 H -0.054874 -0.000343 -0.001891 0.002595 -0.000019 -0.000031 12 H 0.002809 -0.000018 -0.000029 -0.052265 -0.000422 -0.002695 13 C 5.643169 0.382388 0.387668 0.223615 -0.039001 -0.047555 14 H 0.382388 0.476893 -0.021227 -0.038380 -0.004081 0.002607 15 H 0.387668 -0.021227 0.524107 -0.042380 0.002217 -0.008107 16 C 0.223615 -0.038380 -0.042380 5.540224 0.390951 0.400838 17 H -0.039001 -0.004081 0.002217 0.390951 0.490107 -0.027492 18 H -0.047555 0.002607 -0.008107 0.400838 -0.027492 0.564571 19 C -0.000124 -0.000012 0.000005 0.000397 0.000162 -0.000065 20 C -0.000527 0.000062 -0.000002 -0.000121 -0.000032 0.000012 21 O -0.000015 0.000000 0.000000 -0.000035 -0.000005 0.000000 22 O 0.000000 0.000000 0.000000 0.000018 0.000001 0.000000 23 O 0.000180 -0.000001 -0.000002 -0.000002 0.000000 0.000000 19 20 21 22 23 1 C -0.006951 0.000574 0.000034 0.001152 0.000026 2 C -0.037195 0.006898 0.002666 -0.000423 -0.000023 3 C 0.001989 -0.003973 0.000138 -0.000001 -0.002617 4 C 0.001782 -0.004435 -0.000113 -0.000066 -0.000145 5 H -0.000071 0.000031 0.000001 0.000020 0.000000 6 H 0.000018 0.000052 0.000000 0.000000 -0.000018 7 C 0.162034 -0.367836 -0.266934 -0.041110 0.023084 8 H -0.038202 0.020036 -0.006149 -0.000088 -0.000382 9 C -0.106417 0.281519 -0.116864 0.000792 -0.121124 10 H 0.008062 -0.046896 0.000759 -0.000006 -0.016690 11 H -0.000007 -0.000365 0.000001 0.000000 0.000816 12 H 0.000419 -0.000026 0.000013 0.000928 0.000000 13 C -0.000124 -0.000527 -0.000015 0.000000 0.000180 14 H -0.000012 0.000062 0.000000 0.000000 -0.000001 15 H 0.000005 -0.000002 0.000000 0.000000 -0.000002 16 C 0.000397 -0.000121 -0.000035 0.000018 -0.000002 17 H 0.000162 -0.000032 -0.000005 0.000001 0.000000 18 H -0.000065 0.000012 0.000000 0.000000 0.000000 19 C 5.197352 -0.304293 -0.038402 0.469679 -0.000445 20 C -0.304293 5.383637 0.216762 -0.007026 0.246203 21 O -0.038402 0.216762 8.827257 -0.025289 -0.002093 22 O 0.469679 -0.007026 -0.025289 8.079971 0.000000 23 O -0.000445 0.246203 -0.002093 0.000000 8.294415 Mulliken charges: 1 1 C -0.202226 2 C -0.284995 3 C -0.134266 4 C -0.250581 5 H 0.242167 6 H 0.217964 7 C -0.256864 8 H 0.280094 9 C -0.229596 10 H 0.265633 11 H 0.258119 12 H 0.235272 13 C -0.427726 14 H 0.230803 15 H 0.233840 16 C -0.392627 17 H 0.220221 18 H 0.216200 19 C 0.690285 20 C 0.579745 21 O -0.591733 22 O -0.478550 23 O -0.421180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039942 2 C -0.049722 3 C 0.123853 4 C -0.032617 7 C 0.023230 9 C 0.036037 13 C 0.036917 16 C 0.043795 19 C 0.690285 20 C 0.579745 21 O -0.591733 22 O -0.478550 23 O -0.421180 APT charges: 1 1 C -0.646681 2 C -0.099200 3 C -0.074497 4 C -0.695602 5 H 0.504215 6 H 0.487946 7 C -0.070352 8 H 0.544083 9 C -0.512902 10 H 0.575181 11 H 0.654331 12 H 0.587187 13 C -1.298341 14 H 0.505220 15 H 0.507482 16 C -1.268512 17 H 0.494074 18 H 0.445144 19 C 0.175010 20 C 0.378046 21 O -0.749341 22 O 0.007829 23 O -0.450321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.142466 2 C 0.487987 3 C 0.579835 4 C -0.207656 7 C 0.473731 9 C 0.062279 13 C -0.285639 16 C -0.329294 19 C 0.175010 20 C 0.378046 21 O -0.749341 22 O 0.007829 23 O -0.450321 Electronic spatial extent (au): = 1917.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8546 Y= 0.8687 Z= -3.9139 Tot= 6.2961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.9397 YY= -86.5219 ZZ= -77.9674 XY= -1.0637 XZ= 4.5982 YZ= 0.0248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2033 YY= -6.3789 ZZ= 2.1756 XY= -1.0637 XZ= 4.5982 YZ= 0.0248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5584 YYY= -1.2955 ZZZ= -21.0802 XYY= 25.2016 XXY= 10.2060 XXZ= 3.9049 XZZ= -4.3994 YZZ= 4.1214 YYZ= -14.8473 XYZ= -1.8036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1331.8165 YYYY= -824.8501 ZZZZ= -419.5863 XXXY= -6.1023 XXXZ= 17.4159 YYYX= 7.6452 YYYZ= -1.0611 ZZZX= -5.2111 ZZZY= -5.5290 XXYY= -368.2146 XXZZ= -280.1310 YYZZ= -201.3758 XXYZ= 6.5998 YYXZ= 27.5622 ZZXY= 2.3298 N-N= 8.153769761602D+02 E-N=-3.046458870561D+03 KE= 6.040040788419D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.541 4.656 141.553 13.299 -2.224 102.368 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 0.001376858 0.102996763 0.100476343 2 6 0.023869823 -0.010114803 -0.127254788 3 6 0.004538320 0.019478856 -0.115475095 4 6 0.049031540 -0.083103815 0.077864560 5 1 -0.039227684 -0.016565433 -0.048027500 6 1 -0.034819849 -0.012604297 -0.042516002 7 6 0.135338299 -0.237821325 0.271628621 8 1 -0.025162401 -0.033244635 0.010914607 9 6 -0.006268921 0.046601509 0.082417690 10 1 -0.038379242 -0.003411299 0.003831098 11 1 0.014612040 -0.026750800 -0.006041554 12 1 -0.008854326 0.028621911 -0.000738839 13 6 0.018768480 0.019439861 0.048785644 14 1 -0.023067312 -0.011071363 -0.002792973 15 1 0.024564869 -0.004629406 -0.001216882 16 6 0.021625060 -0.006529061 0.059249141 17 1 -0.025241782 -0.004783270 -0.003517759 18 1 0.018119740 0.023681789 0.003643694 19 6 -0.092765072 -0.277004045 0.080849499 20 6 -0.067975813 0.312132951 0.018115052 21 8 -0.048111758 0.085258554 -0.296154447 22 8 0.111159238 0.193869941 0.024235993 23 8 -0.013130104 -0.104448584 -0.138276102 ------------------------------------------------------------------- Cartesian Forces: Max 0.312132951 RMS 0.094725098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.227901215 RMS 0.046545319 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 --- -0.11067 -0.09055 -0.01284 -0.00008 0.00306 Eigenvalues --- 0.01116 0.01186 0.01287 0.01493 0.01749 Eigenvalues --- 0.02472 0.02690 0.02979 0.03180 0.03475 Eigenvalues --- 0.03823 0.04185 0.04438 0.04837 0.05164 Eigenvalues --- 0.05352 0.05485 0.05859 0.06066 0.07382 Eigenvalues --- 0.07546 0.07994 0.08058 0.08607 0.08817 Eigenvalues --- 0.09663 0.10434 0.10591 0.11139 0.12471 Eigenvalues --- 0.13769 0.14311 0.15090 0.16789 0.18185 Eigenvalues --- 0.18902 0.22542 0.23539 0.27398 0.28311 Eigenvalues --- 0.28919 0.29158 0.29342 0.29618 0.29645 Eigenvalues --- 0.29792 0.29862 0.29905 0.30017 0.30727 Eigenvalues --- 0.33612 0.35034 0.37134 0.41844 0.45245 Eigenvalues --- 0.59149 0.63370 0.80049 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R25 A48 1 0.49022 0.45762 0.24194 -0.23085 -0.14869 D86 D33 D3 R1 D71 1 0.14684 0.14115 -0.13710 -0.13454 0.13426 RFO step: Lambda0=9.251074248D-03 Lambda=-4.70967837D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03938331 RMS(Int)= 0.00335936 Iteration 2 RMS(Cart)= 0.00265953 RMS(Int)= 0.00174061 Iteration 3 RMS(Cart)= 0.00003874 RMS(Int)= 0.00174027 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00174027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 0.01342 0.00000 0.00695 0.00665 2.74969 R2 2.87795 -0.07440 0.00000 -0.03222 -0.03265 2.84530 R3 2.11615 -0.01753 0.00000 -0.00760 -0.00760 2.10855 R4 4.15740 -0.06084 0.00000 -0.08201 -0.08217 4.07523 R5 2.11840 -0.02993 0.00000 -0.01092 -0.01092 2.10749 R6 2.74301 0.04653 0.00000 0.01531 0.01562 2.75863 R7 2.74303 0.00988 0.00000 -0.00368 -0.00377 2.73926 R8 4.15740 -0.03940 0.00000 0.04071 0.04087 4.19827 R9 2.11842 -0.03013 0.00000 -0.01045 -0.01045 2.10797 R10 2.74299 0.05635 0.00000 0.01613 0.01617 2.75916 R11 2.11615 -0.01657 0.00000 -0.00670 -0.00670 2.10945 R12 2.11616 -0.02508 0.00000 -0.00914 -0.00914 2.10702 R13 2.44511 0.16522 0.00000 0.04173 0.04354 2.48865 R14 2.76388 0.03107 0.00000 0.00158 0.00441 2.76829 R15 2.11614 -0.03158 0.00000 -0.01203 -0.01203 2.10411 R16 2.67583 0.20186 0.00000 0.03955 0.03765 2.71348 R17 2.11617 -0.02481 0.00000 -0.00927 -0.00927 2.10689 R18 2.11615 -0.01525 0.00000 -0.00558 -0.00558 2.11057 R19 2.87796 0.00682 0.00000 0.00256 0.00298 2.88093 R20 2.11616 -0.02525 0.00000 -0.00926 -0.00926 2.10691 R21 2.11615 -0.01410 0.00000 -0.00663 -0.00663 2.10952 R22 2.37228 0.22790 0.00000 0.05026 0.04866 2.42094 R23 2.70231 -0.22471 0.00000 -0.10761 -0.10761 2.59470 R24 2.70231 0.08614 0.00000 -0.00701 -0.00824 2.69406 R25 2.70231 -0.09684 0.00000 -0.17052 -0.17052 2.53179 A1 2.02222 0.02685 0.00000 0.00900 0.00897 2.03119 A2 1.68955 0.03768 0.00000 0.02253 0.02245 1.71199 A3 1.92432 -0.00766 0.00000 -0.00074 -0.00102 1.92330 A4 1.68237 -0.00571 0.00000 0.00581 0.00616 1.68852 A5 2.02231 0.00675 0.00000 0.00130 0.00110 2.02341 A6 2.05638 -0.00878 0.00000 -0.00547 -0.00554 2.05084 A7 1.91767 -0.00862 0.00000 -0.01048 -0.01056 1.90711 A8 1.68237 0.01505 0.00000 0.01338 0.01317 1.69554 A9 2.02234 0.00093 0.00000 -0.00146 -0.00125 2.02109 A10 1.68237 0.00670 0.00000 -0.00813 -0.00773 1.67465 A11 2.02233 0.01401 0.00000 0.00800 0.00774 2.03008 A12 2.05634 -0.01148 0.00000 0.00311 0.00293 2.05926 A13 1.91768 -0.02424 0.00000 0.00210 0.00183 1.91952 A14 1.68243 0.02261 0.00000 -0.00618 -0.00623 1.67620 A15 2.02231 -0.00634 0.00000 -0.00348 -0.00318 2.01912 A16 2.02243 0.00366 0.00000 0.00251 0.00282 2.02524 A17 1.92433 -0.01411 0.00000 -0.00284 -0.00298 1.92134 A18 1.68951 0.04574 0.00000 0.02101 0.02089 1.71040 A19 1.91064 -0.00803 0.00000 -0.01347 -0.01383 1.89682 A20 1.91766 0.01525 0.00000 0.01623 0.01610 1.93376 A21 1.69181 0.03136 0.00000 0.02542 0.02566 1.71747 A22 1.92449 0.01958 0.00000 0.00065 0.00096 1.92545 A23 1.97453 0.00897 0.00000 -0.00666 -0.00630 1.96823 A24 2.02937 -0.06383 0.00000 -0.01871 -0.01941 2.00997 A25 1.91767 -0.04597 0.00000 -0.02392 -0.02423 1.89344 A26 1.91071 0.01021 0.00000 -0.00407 -0.00477 1.90594 A27 2.12504 -0.00711 0.00000 0.01842 0.01935 2.14439 A28 1.92417 0.00156 0.00000 -0.00115 -0.00001 1.92416 A29 1.55743 0.06992 0.00000 0.01380 0.01251 1.56994 A30 1.99250 -0.02240 0.00000 -0.00434 -0.00426 1.98824 A31 2.00791 -0.01194 0.00000 -0.00243 -0.00242 2.00550 A32 1.68956 0.01564 0.00000 0.00405 0.00415 1.69371 A33 2.02224 0.00427 0.00000 -0.00026 -0.00047 2.02177 A34 1.87565 -0.00356 0.00000 -0.00235 -0.00238 1.87327 A35 1.92434 0.00749 0.00000 0.00437 0.00462 1.92895 A36 1.92436 -0.01284 0.00000 -0.00418 -0.00435 1.92001 A37 2.02242 -0.02074 0.00000 -0.00730 -0.00723 2.01519 A38 2.00776 -0.00175 0.00000 -0.00410 -0.00409 2.00367 A39 1.68955 0.02617 0.00000 0.01220 0.01213 1.70168 A40 1.92436 0.01456 0.00000 0.00525 0.00525 1.92962 A41 1.92433 -0.01061 0.00000 -0.00352 -0.00358 1.92076 A42 1.87561 -0.00729 0.00000 -0.00182 -0.00179 1.87381 A43 1.45096 0.12050 0.00000 0.05179 0.05054 1.50150 A44 2.52446 -0.05560 0.00000 -0.02751 -0.02697 2.49749 A45 2.30737 -0.06351 0.00000 -0.02372 -0.02321 2.28416 A46 1.77931 0.00070 0.00000 0.02618 0.02819 1.80750 A47 1.54139 0.12511 0.00000 0.10336 0.11499 1.65637 A48 2.69013 -0.07054 0.00000 -0.11055 -0.11842 2.57171 A49 1.62940 -0.00844 0.00000 0.00068 0.00074 1.63014 D1 -1.12186 -0.00170 0.00000 -0.00623 -0.00612 -1.12798 D2 3.14103 0.00933 0.00000 0.00211 0.00217 -3.13998 D3 0.63583 0.01056 0.00000 0.01124 0.01124 0.64707 D4 3.12900 -0.02540 0.00000 -0.02226 -0.02230 3.10670 D5 1.10870 -0.01437 0.00000 -0.01393 -0.01401 1.09469 D6 -1.39650 -0.01315 0.00000 -0.00479 -0.00494 -1.40144 D7 0.00103 0.00085 0.00000 -0.01186 -0.01187 -0.01084 D8 -1.89478 -0.04898 0.00000 -0.03752 -0.03754 -1.93231 D9 1.89676 0.05758 0.00000 0.02061 0.02058 1.91734 D10 0.00095 0.00775 0.00000 -0.00506 -0.00509 -0.00414 D11 -3.12947 -0.00095 0.00000 -0.00311 -0.00296 -3.13243 D12 1.03788 -0.02970 0.00000 -0.00561 -0.00538 1.03250 D13 -1.07758 0.02091 0.00000 -0.00308 -0.00273 -1.08031 D14 -1.02655 0.00087 0.00000 -0.00243 -0.00240 -1.02895 D15 3.14080 -0.02788 0.00000 -0.00493 -0.00482 3.13599 D16 1.02534 0.02272 0.00000 -0.00240 -0.00217 1.02317 D17 1.07640 0.00626 0.00000 -0.00116 -0.00110 1.07530 D18 -1.03943 -0.02249 0.00000 -0.00365 -0.00352 -1.04295 D19 3.12829 0.02812 0.00000 -0.00112 -0.00087 3.12742 D20 -0.63686 0.00285 0.00000 -0.00440 -0.00433 -0.64119 D21 -2.91695 0.00400 0.00000 -0.00056 -0.00066 -2.91761 D22 1.39556 -0.00162 0.00000 -0.00393 -0.00400 1.39156 D23 1.12083 0.00280 0.00000 0.00859 0.00886 1.12968 D24 -1.15926 0.00395 0.00000 0.01242 0.01253 -1.14673 D25 -3.12994 -0.00167 0.00000 0.00906 0.00919 -3.12075 D26 3.14113 0.00199 0.00000 0.00375 0.00387 -3.13818 D27 0.86105 0.00314 0.00000 0.00759 0.00755 0.86860 D28 -1.10963 -0.00248 0.00000 0.00422 0.00421 -1.10543 D29 1.12074 0.02265 0.00000 0.00002 0.00006 1.12079 D30 -3.13005 0.03497 0.00000 0.01026 0.01039 -3.11966 D31 3.14106 0.00334 0.00000 0.00052 0.00036 3.14142 D32 -1.10973 0.01566 0.00000 0.01075 0.01069 -1.09904 D33 -0.63701 -0.00465 0.00000 0.01100 0.01092 -0.62609 D34 1.39538 0.00767 0.00000 0.02124 0.02126 1.41664 D35 -1.03943 -0.00563 0.00000 0.00350 0.00412 -1.03531 D36 3.12827 0.01501 0.00000 0.02265 0.02195 -3.13297 D37 0.73990 0.04757 0.00000 0.01339 0.01219 0.75210 D38 3.14080 -0.01623 0.00000 -0.00221 -0.00140 3.13939 D39 1.02531 0.00442 0.00000 0.01694 0.01642 1.04174 D40 -1.36305 0.03698 0.00000 0.00768 0.00667 -1.35638 D41 1.03785 -0.01181 0.00000 0.00397 0.00454 1.04239 D42 -1.07764 0.00884 0.00000 0.02311 0.02237 -1.05527 D43 2.81718 0.04139 0.00000 0.01385 0.01261 2.82980 D44 2.91600 0.00457 0.00000 -0.00717 -0.00708 2.90893 D45 -1.39640 0.00529 0.00000 -0.00841 -0.00830 -1.40470 D46 0.63599 0.00123 0.00000 -0.01098 -0.01108 0.62491 D47 1.15828 -0.01331 0.00000 0.00498 0.00468 1.16296 D48 3.12907 -0.01259 0.00000 0.00373 0.00346 3.13252 D49 -1.12173 -0.01665 0.00000 0.00116 0.00068 -1.12106 D50 -0.86206 0.00387 0.00000 0.00744 0.00733 -0.85473 D51 1.10872 0.00459 0.00000 0.00619 0.00611 1.11483 D52 3.14110 0.00053 0.00000 0.00362 0.00333 -3.13875 D53 0.00106 0.01190 0.00000 -0.00256 -0.00290 -0.00184 D54 2.10845 -0.00403 0.00000 -0.02377 -0.02401 2.08444 D55 -2.15792 0.00022 0.00000 -0.02308 -0.02353 -2.18145 D56 -2.10644 -0.00048 0.00000 0.00330 0.00330 -2.10314 D57 0.00095 -0.01641 0.00000 -0.01790 -0.01781 -0.01686 D58 2.01777 -0.01216 0.00000 -0.01721 -0.01733 2.00044 D59 1.89929 0.02564 0.00000 0.02922 0.02846 1.92774 D60 -2.27651 0.00971 0.00000 0.00801 0.00735 -2.26916 D61 -0.25969 0.01396 0.00000 0.00870 0.00782 -0.25187 D62 3.02736 -0.06813 0.00000 -0.01311 -0.01234 3.01502 D63 -0.14608 -0.01139 0.00000 0.01011 0.01038 -0.13570 D64 -1.25477 -0.05780 0.00000 -0.01725 -0.01670 -1.27148 D65 1.85498 -0.00106 0.00000 0.00598 0.00601 1.86099 D66 0.99879 -0.08105 0.00000 -0.04066 -0.03925 0.95954 D67 -2.17464 -0.02430 0.00000 -0.01743 -0.01653 -2.19118 D68 -2.44339 0.00245 0.00000 0.01495 0.01788 -2.42551 D69 1.11620 0.02277 0.00000 0.07885 0.07336 1.18956 D70 -0.47025 -0.00794 0.00000 -0.00002 0.00203 -0.46822 D71 3.08933 0.01238 0.00000 0.06388 0.05752 -3.13633 D72 1.48314 0.02350 0.00000 0.00458 0.00727 1.49041 D73 -1.24046 0.04382 0.00000 0.06849 0.06276 -1.17770 D74 0.00087 0.00017 0.00000 0.00914 0.00910 0.00997 D75 2.31995 -0.00755 0.00000 0.00145 0.00151 2.32146 D76 -1.89498 -0.01410 0.00000 0.00028 0.00032 -1.89466 D77 -2.31823 0.00607 0.00000 0.00857 0.00845 -2.30979 D78 0.00085 -0.00166 0.00000 0.00088 0.00085 0.00170 D79 2.06910 -0.00820 0.00000 -0.00029 -0.00033 2.06877 D80 1.89665 0.01378 0.00000 0.01136 0.01122 1.90788 D81 -2.06745 0.00605 0.00000 0.00367 0.00363 -2.06382 D82 0.00080 -0.00049 0.00000 0.00250 0.00245 0.00325 D83 -1.10238 0.00423 0.00000 0.02253 0.02397 -1.07841 D84 2.06409 -0.03957 0.00000 0.00482 0.00634 2.07043 D85 1.20907 -0.13101 0.00000 -0.05547 -0.05422 1.15485 D86 -3.12701 0.11210 0.00000 0.14977 0.13919 -2.98782 Item Value Threshold Converged? Maximum Force 0.227901 0.000450 NO RMS Force 0.046545 0.000300 NO Maximum Displacement 0.382237 0.001800 NO RMS Displacement 0.039536 0.001200 NO Predicted change in Energy=-1.552636D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701772 -2.010180 0.010812 2 6 0 -1.279308 -2.177086 0.267682 3 6 0 -2.247933 0.437494 0.306282 4 6 0 -3.222774 -0.597588 0.024322 5 1 0 -3.087833 -2.571635 0.894398 6 1 0 -3.878830 -0.439465 0.913510 7 6 0 -0.581278 -1.146480 -1.493331 8 1 0 0.533521 -1.165853 -1.500088 9 6 0 -1.017194 0.096086 -1.511508 10 1 0 -0.159025 0.805530 -1.511307 11 1 0 -2.628933 1.485842 0.317267 12 1 0 -0.901095 -3.226144 0.254347 13 6 0 -1.189580 0.138648 1.266714 14 1 0 -0.344358 0.865678 1.275344 15 1 0 -1.790068 0.315585 2.191646 16 6 0 -0.663612 -1.292197 1.252022 17 1 0 0.451286 -1.299559 1.254888 18 1 0 -1.002660 -1.834022 2.167239 19 6 0 -1.169815 -2.027889 -2.504626 20 6 0 -1.589472 -0.124968 -2.809769 21 8 0 -0.778038 -1.159415 -3.361071 22 8 0 -1.834103 -3.217945 -2.671256 23 8 0 -2.071405 1.118754 -2.935751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455075 0.000000 3 C 2.506866 2.788504 0.000000 4 C 1.505670 2.516168 1.449555 0.000000 5 H 1.115795 1.954278 3.179020 2.161505 0.000000 6 H 2.160434 3.192795 1.948745 1.116274 2.274246 7 C 2.739511 2.156517 2.919815 3.095490 3.743680 8 H 3.669172 2.726528 3.683772 4.093471 4.563331 9 C 3.097034 2.898540 2.221630 2.775705 4.146404 10 H 4.087863 3.649087 2.793316 3.703168 5.076472 11 H 3.510184 3.903972 1.115490 2.186126 4.123929 12 H 2.186393 1.115233 3.903705 3.514600 2.370626 13 C 2.912297 2.523637 1.460085 2.493884 3.329807 14 H 3.927722 3.338852 2.178536 3.462872 4.414397 15 H 3.316085 3.189972 1.943990 2.753874 3.420977 16 C 2.492026 1.459807 2.529096 2.922164 2.764363 17 H 3.463305 2.177059 3.347087 3.937737 3.778027 18 H 2.751034 1.950011 3.189615 3.324119 2.551890 19 C 2.945273 2.778478 3.891228 3.557525 3.940535 20 C 3.570282 3.711886 3.234147 3.305013 4.685308 21 O 3.974185 3.801944 4.261478 4.213463 5.043662 22 O 3.066763 3.166787 4.732781 4.007595 3.834507 23 O 4.343941 4.663900 3.317538 3.610195 5.414992 6 7 8 9 10 6 H 0.000000 7 C 4.143261 0.000000 8 H 5.081529 1.114987 0.000000 9 C 3.788995 1.316937 1.999334 0.000000 10 H 4.611583 1.997238 2.089521 1.113447 0.000000 11 H 2.371615 3.794770 4.509477 2.805983 3.147531 12 H 4.131221 2.735264 3.062836 3.764165 4.463474 13 C 2.773271 3.104744 3.510840 2.783890 3.037133 14 H 3.785078 3.430813 3.549763 2.968421 2.793455 15 H 2.562549 4.144618 4.606802 3.789308 4.075807 16 C 3.343556 2.750451 3.003865 3.112788 3.505860 17 H 4.427890 2.939785 2.759445 3.428879 3.529266 18 H 3.433509 3.748340 4.031822 4.154359 4.605502 19 C 4.641714 1.464915 2.157209 2.349648 3.168066 20 C 4.382108 1.947550 2.702925 1.435914 2.144296 21 O 5.329661 1.878120 2.276727 2.248191 2.768721 22 O 4.975079 2.692219 3.344900 3.604880 4.509957 23 O 4.528978 3.071211 3.750493 2.045893 2.405067 11 12 13 14 15 11 H 0.000000 12 H 5.019183 0.000000 13 C 2.188177 3.525612 0.000000 14 H 2.553781 4.253869 1.114921 0.000000 15 H 2.363576 4.133672 1.116866 1.797857 0.000000 16 C 3.528988 2.189042 1.524525 2.181489 2.176409 17 H 4.257387 2.557684 2.181977 2.306886 2.917169 18 H 4.133843 2.368010 2.176536 2.918427 2.289414 19 C 4.736920 3.019927 4.349400 4.831385 5.285031 20 C 3.667907 4.413611 4.104524 4.384044 5.024786 21 O 4.894218 4.166264 4.823975 5.077936 5.833737 22 O 5.629266 3.070786 5.214378 5.871199 6.011288 23 O 3.320801 5.515840 4.404422 4.558515 5.197540 16 17 18 19 20 16 C 0.000000 17 H 1.114926 0.000000 18 H 1.116310 1.797774 0.000000 19 C 3.861332 4.158411 4.678872 0.000000 20 C 4.326406 4.697425 5.294886 1.972393 0.000000 21 O 4.616422 4.778908 5.573846 1.281106 1.425638 22 O 4.524452 4.931310 5.100742 1.373054 3.105726 23 O 5.033092 5.456525 5.991795 3.301529 1.339766 21 22 23 21 O 0.000000 22 O 2.414262 0.000000 23 O 2.654007 4.351233 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 1.026390 -1.088898 1.190371 2 6 0 1.151095 -1.406867 -0.224050 3 6 0 1.503565 1.267803 0.481397 4 6 0 1.209341 0.356667 1.569733 5 1 0 1.884123 -1.696804 1.564192 6 1 0 2.159372 0.485671 2.141455 7 6 0 -0.560577 -0.276502 -0.889646 8 1 0 -0.659334 -0.394994 -1.993912 9 6 0 -0.431297 0.995987 -0.575987 10 1 0 -0.436660 1.622233 -1.496612 11 1 0 1.639834 2.340022 0.757251 12 1 0 1.012655 -2.479310 -0.496899 13 6 0 2.344247 0.783219 -0.609602 14 1 0 2.349885 1.427239 -1.519688 15 1 0 3.326952 0.922411 -0.097444 16 6 0 2.158074 -0.680768 -0.992039 17 1 0 2.069944 -0.788299 -2.098263 18 1 0 3.045166 -1.276510 -0.669073 19 6 0 -1.596198 -0.998965 -0.147007 20 6 0 -1.693559 0.954546 0.107260 21 8 0 -2.399777 -0.089893 -0.558205 22 8 0 -1.815067 -2.102780 0.639736 23 8 0 -1.667459 2.242799 0.474271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2693297 0.8238524 0.6491835 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 814.3643344147 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= 3.80D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.000075 0.002508 -0.025135 Ang= 2.89 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) = -605.027344886 A.U. after 19 cycles NFock= 19 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363422 0.098993607 0.099143741 2 6 0.027723993 -0.000092472 -0.128721068 3 6 0.011939735 0.019828979 -0.117624019 4 6 0.048745300 -0.083778261 0.079182019 5 1 -0.037067584 -0.016251056 -0.046642379 6 1 -0.033956460 -0.010866347 -0.042304656 7 6 0.107220188 -0.212332637 0.240145399 8 1 -0.023135429 -0.029486375 0.008561993 9 6 -0.015130386 0.028948436 0.076767380 10 1 -0.035558256 -0.000460945 0.001088964 11 1 0.012837123 -0.024001409 -0.005481779 12 1 -0.007915196 0.025596601 -0.000491863 13 6 0.013757868 0.017513985 0.045042287 14 1 -0.020697543 -0.009878764 -0.003261064 15 1 0.023085808 -0.004068349 -0.000742724 16 6 0.016359170 -0.008843480 0.054878744 17 1 -0.022606469 -0.004384820 -0.003844073 18 1 0.016585239 0.021732706 0.003521159 19 6 -0.076522165 -0.240810260 0.060510222 20 6 -0.044584916 0.307433557 0.007623965 21 8 -0.058643035 0.067639132 -0.234900975 22 8 0.104904319 0.177401267 0.021743522 23 8 -0.004977882 -0.119833095 -0.114194795 ------------------------------------------------------------------- Cartesian Forces: Max 0.307433557 RMS 0.085570159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.207149347 RMS 0.041404691 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 --- -0.10914 -0.04723 -0.02009 -0.00007 0.00310 Eigenvalues --- 0.01109 0.01201 0.01286 0.01498 0.01739 Eigenvalues --- 0.02463 0.02689 0.02983 0.03186 0.03450 Eigenvalues --- 0.03820 0.04186 0.04440 0.04840 0.05162 Eigenvalues --- 0.05353 0.05496 0.05876 0.06081 0.07390 Eigenvalues --- 0.07528 0.07994 0.08474 0.08732 0.08912 Eigenvalues --- 0.09663 0.10435 0.10613 0.11111 0.13552 Eigenvalues --- 0.13906 0.14217 0.15181 0.16890 0.18105 Eigenvalues --- 0.18920 0.22486 0.23550 0.27377 0.28309 Eigenvalues --- 0.28917 0.29163 0.29342 0.29619 0.29642 Eigenvalues --- 0.29789 0.29861 0.29905 0.30010 0.30715 Eigenvalues --- 0.33613 0.35034 0.37133 0.41835 0.45257 Eigenvalues --- 0.59099 0.63286 0.79516 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D33 D3 1 0.53571 0.49986 0.25530 0.15136 -0.14586 R1 D20 D6 D46 R13 1 -0.14384 0.13899 -0.13517 -0.13514 -0.11781 RFO step: Lambda0=6.007783819D-02 Lambda=-3.99901562D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.04209062 RMS(Int)= 0.00375495 Iteration 2 RMS(Cart)= 0.00308041 RMS(Int)= 0.00194394 Iteration 3 RMS(Cart)= 0.00003614 RMS(Int)= 0.00194368 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00194368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74969 0.01357 0.00000 -0.01881 -0.01916 2.73054 R2 2.84530 -0.07401 0.00000 0.00790 0.00730 2.85261 R3 2.10855 -0.01593 0.00000 -0.00682 -0.00682 2.10173 R4 4.07523 -0.06402 0.00000 0.02194 0.02192 4.09715 R5 2.10749 -0.02676 0.00000 -0.00902 -0.00902 2.09846 R6 2.75863 0.04087 0.00000 0.01471 0.01497 2.77361 R7 2.73926 0.01013 0.00000 -0.02032 -0.02050 2.71877 R8 4.19827 -0.04400 0.00000 0.10699 0.10712 4.30539 R9 2.10797 -0.02700 0.00000 -0.00836 -0.00836 2.09961 R10 2.75916 0.04892 0.00000 0.01215 0.01225 2.77141 R11 2.10945 -0.01528 0.00000 -0.00543 -0.00543 2.10403 R12 2.10702 -0.02267 0.00000 -0.00841 -0.00841 2.09861 R13 2.48865 0.14469 0.00000 0.02207 0.02367 2.51232 R14 2.76829 0.02697 0.00000 0.01151 0.01438 2.78266 R15 2.10411 -0.02770 0.00000 -0.01119 -0.01119 2.09292 R16 2.71348 0.16212 0.00000 0.02063 0.01884 2.73232 R17 2.10689 -0.02216 0.00000 -0.00808 -0.00808 2.09881 R18 2.11057 -0.01367 0.00000 -0.00603 -0.00603 2.10454 R19 2.88093 0.00643 0.00000 0.00378 0.00420 2.88514 R20 2.10691 -0.02259 0.00000 -0.00807 -0.00807 2.09884 R21 2.10952 -0.01270 0.00000 -0.00738 -0.00738 2.10214 R22 2.42094 0.18592 0.00000 0.03703 0.03483 2.45577 R23 2.59470 -0.20715 0.00000 -0.08333 -0.08333 2.51137 R24 2.69406 0.06241 0.00000 -0.00225 -0.00272 2.69135 R25 2.53179 -0.09871 0.00000 -0.15131 -0.15131 2.38048 A1 2.03119 0.02353 0.00000 0.00790 0.00775 2.03895 A2 1.71199 0.03618 0.00000 0.02106 0.02100 1.73299 A3 1.92330 -0.00698 0.00000 0.00061 0.00038 1.92368 A4 1.68852 -0.00379 0.00000 0.00056 0.00103 1.68955 A5 2.02341 0.00591 0.00000 0.00012 -0.00015 2.02326 A6 2.05084 -0.00865 0.00000 0.01054 0.01045 2.06129 A7 1.90711 -0.00810 0.00000 -0.00926 -0.00937 1.89774 A8 1.69554 0.01353 0.00000 -0.00405 -0.00435 1.69119 A9 2.02109 0.00114 0.00000 -0.00193 -0.00172 2.01937 A10 1.67465 0.00679 0.00000 -0.01287 -0.01229 1.66236 A11 2.03008 0.01266 0.00000 0.00282 0.00238 2.03246 A12 2.05926 -0.01121 0.00000 0.01978 0.01950 2.07876 A13 1.91952 -0.02163 0.00000 0.00286 0.00260 1.92212 A14 1.67620 0.02016 0.00000 -0.01835 -0.01835 1.65785 A15 2.01912 -0.00535 0.00000 -0.00414 -0.00399 2.01514 A16 2.02524 0.00450 0.00000 -0.00171 -0.00155 2.02369 A17 1.92134 -0.01189 0.00000 -0.00330 -0.00331 1.91804 A18 1.71040 0.04324 0.00000 0.01749 0.01743 1.72784 A19 1.89682 -0.00712 0.00000 -0.01514 -0.01558 1.88123 A20 1.93376 0.01270 0.00000 0.00087 0.00097 1.93473 A21 1.71747 0.02994 0.00000 0.00872 0.00861 1.72608 A22 1.92545 0.01763 0.00000 0.01001 0.01023 1.93568 A23 1.96823 0.00696 0.00000 -0.00001 0.00054 1.96877 A24 2.00997 -0.05710 0.00000 -0.00603 -0.00638 2.00359 A25 1.89344 -0.03861 0.00000 -0.01620 -0.01672 1.87672 A26 1.90594 0.00818 0.00000 -0.00798 -0.00864 1.89730 A27 2.14439 -0.00452 0.00000 0.01587 0.01675 2.16114 A28 1.92416 0.00214 0.00000 0.00304 0.00456 1.92872 A29 1.56994 0.05836 0.00000 0.00264 0.00137 1.57132 A30 1.98824 -0.02008 0.00000 0.00167 0.00172 1.98996 A31 2.00550 -0.01099 0.00000 0.00161 0.00163 2.00713 A32 1.69371 0.01546 0.00000 -0.00139 -0.00123 1.69247 A33 2.02177 0.00247 0.00000 -0.00086 -0.00123 2.02054 A34 1.87327 -0.00343 0.00000 -0.00220 -0.00224 1.87103 A35 1.92895 0.00721 0.00000 0.00731 0.00761 1.93656 A36 1.92001 -0.01131 0.00000 -0.00677 -0.00691 1.91310 A37 2.01519 -0.01847 0.00000 -0.00294 -0.00314 2.01205 A38 2.00367 -0.00235 0.00000 0.00027 0.00041 2.00408 A39 1.70168 0.02418 0.00000 0.00337 0.00332 1.70500 A40 1.92962 0.01271 0.00000 0.00687 0.00698 1.93659 A41 1.92076 -0.00901 0.00000 -0.00704 -0.00705 1.91370 A42 1.87381 -0.00646 0.00000 -0.00192 -0.00192 1.87189 A43 1.50150 0.10244 0.00000 0.03844 0.03589 1.53739 A44 2.49749 -0.04749 0.00000 -0.02153 -0.02035 2.47714 A45 2.28416 -0.05459 0.00000 -0.01675 -0.01556 2.26860 A46 1.80750 0.00590 0.00000 0.03820 0.03894 1.84644 A47 1.65637 0.13716 0.00000 0.13259 0.14254 1.79891 A48 2.57171 -0.08678 0.00000 -0.13739 -0.14590 2.42581 A49 1.63014 -0.00225 0.00000 -0.00048 -0.00020 1.62995 D1 -1.12798 -0.00015 0.00000 -0.01383 -0.01374 -1.14172 D2 -3.13998 0.00943 0.00000 -0.00338 -0.00335 3.13986 D3 0.64707 0.01133 0.00000 -0.01576 -0.01578 0.63129 D4 3.10670 -0.02451 0.00000 -0.03116 -0.03118 3.07552 D5 1.09469 -0.01492 0.00000 -0.02072 -0.02079 1.07391 D6 -1.40144 -0.01303 0.00000 -0.03309 -0.03322 -1.43466 D7 -0.01084 0.00078 0.00000 -0.01103 -0.01101 -0.02185 D8 -1.93231 -0.04802 0.00000 -0.02975 -0.02976 -1.96207 D9 1.91734 0.05520 0.00000 0.02042 0.02040 1.93774 D10 -0.00414 0.00639 0.00000 0.00170 0.00165 -0.00249 D11 -3.13243 -0.00134 0.00000 0.00343 0.00358 -3.12885 D12 1.03250 -0.02653 0.00000 0.00032 0.00042 1.03292 D13 -1.08031 0.01767 0.00000 0.00222 0.00272 -1.07760 D14 -1.02895 0.00067 0.00000 0.00066 0.00071 -1.02824 D15 3.13599 -0.02453 0.00000 -0.00245 -0.00245 3.13353 D16 1.02317 0.01967 0.00000 -0.00056 -0.00016 1.02301 D17 1.07530 0.00558 0.00000 -0.00670 -0.00649 1.06881 D18 -1.04295 -0.01961 0.00000 -0.00981 -0.00965 -1.05260 D19 3.12742 0.02459 0.00000 -0.00792 -0.00735 3.12007 D20 -0.64119 0.00079 0.00000 0.02081 0.02077 -0.62043 D21 -2.91761 0.00283 0.00000 0.01320 0.01306 -2.90455 D22 1.39156 -0.00243 0.00000 0.01344 0.01328 1.40484 D23 1.12968 0.00194 0.00000 0.02167 0.02194 1.15162 D24 -1.14673 0.00398 0.00000 0.01406 0.01423 -1.13250 D25 -3.12075 -0.00127 0.00000 0.01429 0.01445 -3.10630 D26 -3.13818 0.00093 0.00000 0.00771 0.00780 -3.13037 D27 0.86860 0.00297 0.00000 0.00010 0.00009 0.86869 D28 -1.10543 -0.00228 0.00000 0.00034 0.00032 -1.10511 D29 1.12079 0.01823 0.00000 0.00916 0.00906 1.12985 D30 -3.11966 0.03279 0.00000 0.01540 0.01538 -3.10428 D31 3.14142 0.00146 0.00000 0.00580 0.00559 -3.13618 D32 -1.09904 0.01602 0.00000 0.01204 0.01191 -1.08713 D33 -0.62609 -0.00649 0.00000 0.03348 0.03352 -0.59257 D34 1.41664 0.00807 0.00000 0.03972 0.03985 1.45648 D35 -1.03531 -0.00237 0.00000 -0.00409 -0.00353 -1.03884 D36 -3.13297 0.01328 0.00000 0.00660 0.00569 -3.12728 D37 0.75210 0.04207 0.00000 -0.00492 -0.00623 0.74587 D38 3.13939 -0.01249 0.00000 -0.00197 -0.00111 3.13828 D39 1.04174 0.00317 0.00000 0.00873 0.00811 1.04984 D40 -1.35638 0.03196 0.00000 -0.00279 -0.00381 -1.36020 D41 1.04239 -0.00903 0.00000 0.01054 0.01122 1.05361 D42 -1.05527 0.00663 0.00000 0.02124 0.02044 -1.03483 D43 2.82980 0.03542 0.00000 0.00972 0.00852 2.83832 D44 2.90893 0.00451 0.00000 -0.01992 -0.01997 2.88896 D45 -1.40470 0.00553 0.00000 -0.02269 -0.02269 -1.42739 D46 0.62491 0.00248 0.00000 -0.03180 -0.03199 0.59292 D47 1.16296 -0.01229 0.00000 0.00114 0.00096 1.16392 D48 3.13252 -0.01127 0.00000 -0.00163 -0.00177 3.13075 D49 -1.12106 -0.01432 0.00000 -0.01074 -0.01107 -1.13212 D50 -0.85473 0.00296 0.00000 0.00997 0.00983 -0.84490 D51 1.11483 0.00397 0.00000 0.00720 0.00711 1.12193 D52 -3.13875 0.00092 0.00000 -0.00191 -0.00219 -3.14094 D53 -0.00184 0.00977 0.00000 -0.00095 -0.00125 -0.00309 D54 2.08444 -0.00267 0.00000 -0.01882 -0.01921 2.06523 D55 -2.18145 -0.00014 0.00000 -0.01540 -0.01597 -2.19742 D56 -2.10314 -0.00118 0.00000 0.01087 0.01094 -2.09220 D57 -0.01686 -0.01362 0.00000 -0.00700 -0.00703 -0.02388 D58 2.00044 -0.01109 0.00000 -0.00359 -0.00379 1.99665 D59 1.92774 0.02212 0.00000 0.00699 0.00640 1.93414 D60 -2.26916 0.00967 0.00000 -0.01087 -0.01156 -2.28073 D61 -0.25187 0.01220 0.00000 -0.00746 -0.00832 -0.26019 D62 3.01502 -0.06060 0.00000 -0.01761 -0.01650 2.99852 D63 -0.13570 -0.01046 0.00000 0.00374 0.00394 -0.13176 D64 -1.27148 -0.05046 0.00000 -0.03028 -0.02954 -1.30102 D65 1.86099 -0.00032 0.00000 -0.00893 -0.00910 1.85189 D66 0.95954 -0.07015 0.00000 -0.02145 -0.02021 0.93933 D67 -2.19118 -0.02001 0.00000 -0.00010 0.00023 -2.19094 D68 -2.42551 0.00852 0.00000 0.02971 0.03297 -2.39254 D69 1.18956 0.01513 0.00000 0.08004 0.07366 1.26322 D70 -0.46822 0.00096 0.00000 0.01597 0.01783 -0.45039 D71 -3.13633 0.00757 0.00000 0.06629 0.05853 -3.07781 D72 1.49041 0.02765 0.00000 0.02090 0.02387 1.51428 D73 -1.17770 0.03426 0.00000 0.07122 0.06456 -1.11314 D74 0.00997 0.00031 0.00000 0.00636 0.00624 0.01621 D75 2.32146 -0.00799 0.00000 0.01076 0.01077 2.33223 D76 -1.89466 -0.01374 0.00000 0.00825 0.00827 -1.88639 D77 -2.30979 0.00680 0.00000 -0.00256 -0.00272 -2.31251 D78 0.00170 -0.00149 0.00000 0.00185 0.00181 0.00351 D79 2.06877 -0.00724 0.00000 -0.00067 -0.00069 2.06808 D80 1.90788 0.01364 0.00000 -0.00014 -0.00032 1.90756 D81 -2.06382 0.00534 0.00000 0.00427 0.00422 -2.05960 D82 0.00325 -0.00041 0.00000 0.00176 0.00172 0.00497 D83 -1.07841 0.01110 0.00000 0.03563 0.03558 -1.04283 D84 2.07043 -0.02860 0.00000 0.01878 0.01923 2.08966 D85 1.15485 -0.11174 0.00000 -0.05457 -0.05255 1.10230 D86 -2.98782 0.09791 0.00000 0.14454 0.13012 -2.85771 Item Value Threshold Converged? Maximum Force 0.207149 0.000450 NO RMS Force 0.041405 0.000300 NO Maximum Displacement 0.390482 0.001800 NO RMS Displacement 0.041903 0.001200 NO Predicted change in Energy=-1.137641D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700028 -2.003383 0.023628 2 6 0 -1.287976 -2.174699 0.277808 3 6 0 -2.270723 0.436588 0.357451 4 6 0 -3.230609 -0.590439 0.051317 5 1 0 -3.108377 -2.584158 0.879731 6 1 0 -3.910984 -0.458209 0.922679 7 6 0 -0.581176 -1.144465 -1.494137 8 1 0 0.528740 -1.181086 -1.487788 9 6 0 -1.014263 0.112303 -1.515212 10 1 0 -0.160328 0.817328 -1.496526 11 1 0 -2.653439 1.479284 0.385293 12 1 0 -0.914015 -3.220057 0.255542 13 6 0 -1.182288 0.139320 1.294339 14 1 0 -0.348639 0.873186 1.293437 15 1 0 -1.762383 0.300983 2.231159 16 6 0 -0.650365 -1.291390 1.261396 17 1 0 0.460147 -1.302123 1.246989 18 1 0 -0.973635 -1.831819 2.178391 19 6 0 -1.175192 -2.019658 -2.518591 20 6 0 -1.572329 -0.101292 -2.831844 21 8 0 -0.805335 -1.151645 -3.412210 22 8 0 -1.827643 -3.168428 -2.662701 23 8 0 -2.013439 1.037048 -3.142385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444938 0.000000 3 C 2.499840 2.791228 0.000000 4 C 1.509534 2.516942 1.438710 0.000000 5 H 1.112187 1.960569 3.177947 2.162435 0.000000 6 H 2.159228 3.200369 1.952076 1.113402 2.272813 7 C 2.744245 2.168118 2.963557 3.116868 3.754292 8 H 3.658619 2.721223 3.722737 4.104926 4.560963 9 C 3.112228 2.918941 2.278315 2.803578 4.170368 10 H 4.088686 3.656785 2.834777 3.715407 5.089960 11 H 3.501705 3.902260 1.111063 2.174493 4.118616 12 H 2.173458 1.110458 3.901550 3.510442 2.368376 13 C 2.917090 2.529662 1.466566 2.504650 3.361406 14 H 3.926333 3.347157 2.181993 3.462775 4.443032 15 H 3.326029 3.188988 1.946170 2.775253 3.458626 16 C 2.498023 1.467729 2.535465 2.934840 2.803345 17 H 3.460503 2.180971 3.357386 3.944338 3.809574 18 H 2.766382 1.956679 3.184953 3.340568 2.609532 19 C 2.964501 2.802963 3.937632 3.587734 3.950248 20 C 3.611561 3.748306 3.308878 3.361811 4.722272 21 O 4.015009 3.859509 4.345134 4.265316 5.077091 22 O 3.055282 3.150448 4.723746 3.997528 3.811886 23 O 4.442889 4.747560 3.560281 3.785492 5.521724 6 7 8 9 10 6 H 0.000000 7 C 4.171278 0.000000 8 H 5.103337 1.110539 0.000000 9 C 3.828810 1.329464 2.013571 0.000000 10 H 4.641871 2.006427 2.113895 1.107526 0.000000 11 H 2.371515 3.835438 4.551074 2.857876 3.192966 12 H 4.129733 2.735003 3.046005 3.774950 4.465228 13 C 2.817970 3.128104 3.522971 2.814700 3.048446 14 H 3.821044 3.448993 3.567217 2.985047 2.796868 15 H 2.627733 4.166821 4.612629 3.824994 4.090089 16 C 3.382389 2.760314 2.993404 3.132464 3.506132 17 H 4.463648 2.936492 2.738314 3.435730 3.521922 18 H 3.477303 3.756852 4.015153 4.174202 4.602657 19 C 4.665299 1.472523 2.160820 2.361763 3.181675 20 C 4.437695 1.964701 2.717891 1.445884 2.149577 21 O 5.377468 1.931141 2.341799 2.289065 2.821831 22 O 4.953841 2.648707 3.298862 3.569526 4.475059 23 O 4.728764 3.086599 3.757723 2.121602 2.488202 11 12 13 14 15 11 H 0.000000 12 H 5.012608 0.000000 13 C 2.187728 3.526540 0.000000 14 H 2.550331 4.260459 1.110644 0.000000 15 H 2.364232 4.125592 1.113677 1.790366 0.000000 16 C 3.529376 2.191120 1.526748 2.185739 2.170870 17 H 4.262999 2.559250 2.185770 2.321262 2.911731 18 H 4.123147 2.372363 2.170362 2.913900 2.274588 19 C 4.781250 3.033972 4.381743 4.856263 5.318862 20 C 3.743927 4.437569 4.151555 4.411912 5.082513 21 O 4.975772 4.212190 4.894924 5.143114 5.905394 22 O 5.619024 3.058353 5.197677 5.845778 5.999244 23 O 3.612435 5.556760 4.602308 4.740773 5.429529 16 17 18 19 20 16 C 0.000000 17 H 1.110657 0.000000 18 H 1.112405 1.789920 0.000000 19 C 3.885115 4.167587 4.705055 0.000000 20 C 4.361303 4.712731 5.334379 1.983928 0.000000 21 O 4.678262 4.830345 5.634339 1.299537 1.424199 22 O 4.506416 4.899260 5.094312 1.328960 3.082388 23 O 5.164579 5.554903 6.133697 3.230360 1.259695 21 22 23 21 O 0.000000 22 O 2.382077 0.000000 23 O 2.514497 4.236820 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 1.084634 -1.062538 1.181878 2 6 0 1.217001 -1.370228 -0.223701 3 6 0 1.530917 1.304050 0.511586 4 6 0 1.239070 0.385423 1.579685 5 1 0 1.933292 -1.662546 1.577773 6 1 0 2.167273 0.516370 2.180482 7 6 0 -0.539126 -0.287381 -0.890177 8 1 0 -0.621650 -0.418792 -1.989822 9 6 0 -0.450273 1.000292 -0.571619 10 1 0 -0.455678 1.627136 -1.484664 11 1 0 1.651568 2.371337 0.795843 12 1 0 1.102423 -2.439791 -0.499425 13 6 0 2.360295 0.852909 -0.610654 14 1 0 2.338726 1.511466 -1.504727 15 1 0 3.347590 1.000176 -0.116856 16 6 0 2.199452 -0.612477 -1.007813 17 1 0 2.097794 -0.716809 -2.108876 18 1 0 3.104504 -1.183712 -0.704471 19 6 0 -1.565154 -1.038037 -0.147140 20 6 0 -1.729836 0.923875 0.097306 21 8 0 -2.430765 -0.146688 -0.527943 22 8 0 -1.727128 -2.114760 0.614808 23 8 0 -1.935571 2.113928 0.455464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953114 0.7951904 0.6372709 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 811.9435232424 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= 4.04D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.002582 0.000614 -0.018328 Ang= -2.12 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) = -605.133134678 A.U. after 18 cycles NFock= 18 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 -0.003335774 0.094791243 0.096727000 2 6 0.023981826 0.001226727 -0.117087268 3 6 0.009066720 0.020152142 -0.104193560 4 6 0.048714077 -0.082756561 0.075624661 5 1 -0.034618015 -0.016971250 -0.046735517 6 1 -0.032865980 -0.007985021 -0.042365653 7 6 0.090501114 -0.181883657 0.205306730 8 1 -0.021362146 -0.026756662 0.009105162 9 6 -0.016458633 0.013889516 0.061104354 10 1 -0.032932934 0.002290327 0.000019376 11 1 0.011601565 -0.021186795 -0.004780259 12 1 -0.006758067 0.022790174 0.000348112 13 6 0.012612039 0.015093350 0.038427647 14 1 -0.018314958 -0.009039775 -0.003317857 15 1 0.021180208 -0.002976272 -0.000731479 16 6 0.014654441 -0.008175946 0.047327017 17 1 -0.020166344 -0.003516594 -0.003827017 18 1 0.015498363 0.019287515 0.003203189 19 6 -0.062489926 -0.206104517 0.049097717 20 6 -0.021764400 0.269311726 -0.017766079 21 8 -0.061139509 0.048848892 -0.180305352 22 8 0.094971491 0.154922067 0.017525404 23 8 -0.010575158 -0.095250630 -0.082706328 ------------------------------------------------------------------- Cartesian Forces: Max 0.269311726 RMS 0.073533718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.182443264 RMS 0.035376507 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11267 -0.02586 -0.00010 0.00295 0.01052 Eigenvalues --- 0.01176 0.01285 0.01460 0.01619 0.02381 Eigenvalues --- 0.02613 0.02923 0.03074 0.03243 0.03627 Eigenvalues --- 0.03884 0.04214 0.04474 0.04867 0.05175 Eigenvalues --- 0.05357 0.05526 0.05909 0.06132 0.07395 Eigenvalues --- 0.07485 0.07980 0.08358 0.08797 0.09583 Eigenvalues --- 0.09708 0.10445 0.10677 0.11090 0.13733 Eigenvalues --- 0.14085 0.14965 0.16586 0.18000 0.18777 Eigenvalues --- 0.20683 0.23152 0.24212 0.27341 0.28314 Eigenvalues --- 0.28912 0.29224 0.29370 0.29633 0.29639 Eigenvalues --- 0.29797 0.29870 0.29904 0.30033 0.30725 Eigenvalues --- 0.33613 0.35029 0.37130 0.41839 0.45287 Eigenvalues --- 0.59118 0.63443 0.78982 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 R1 1 0.53098 0.51555 0.24479 0.15790 -0.14292 D3 D46 D6 D20 D34 1 -0.14280 -0.14120 -0.13899 0.13776 0.12364 RFO step: Lambda0=6.366057679D-02 Lambda=-3.08430642D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.04001503 RMS(Int)= 0.00134371 Iteration 2 RMS(Cart)= 0.00165371 RMS(Int)= 0.00049393 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00049393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73054 0.01181 0.00000 -0.01979 -0.01986 2.71068 R2 2.85261 -0.07139 0.00000 -0.00916 -0.00928 2.84332 R3 2.10173 -0.01440 0.00000 -0.00970 -0.00970 2.09203 R4 4.09715 -0.05849 0.00000 -0.01311 -0.01289 4.08426 R5 2.09846 -0.02374 0.00000 -0.01158 -0.01158 2.08688 R6 2.77361 0.03554 0.00000 0.01535 0.01553 2.78914 R7 2.71877 0.00909 0.00000 -0.03013 -0.03015 2.68862 R8 4.30539 -0.03827 0.00000 0.21119 0.21116 4.51655 R9 2.09961 -0.02400 0.00000 -0.01118 -0.01118 2.08843 R10 2.77141 0.04187 0.00000 0.00978 0.00944 2.78084 R11 2.10403 -0.01402 0.00000 -0.00858 -0.00858 2.09545 R12 2.09861 -0.02042 0.00000 -0.00996 -0.00996 2.08865 R13 2.51232 0.12593 0.00000 0.02303 0.02366 2.53598 R14 2.78266 0.02486 0.00000 0.01319 0.01372 2.79639 R15 2.09292 -0.02393 0.00000 -0.01553 -0.01553 2.07739 R16 2.73232 0.12994 0.00000 0.01426 0.01394 2.74626 R17 2.09881 -0.01972 0.00000 -0.01084 -0.01084 2.08797 R18 2.10454 -0.01208 0.00000 -0.00672 -0.00672 2.09783 R19 2.88514 0.00516 0.00000 0.00184 0.00167 2.88680 R20 2.09884 -0.02008 0.00000 -0.01066 -0.01066 2.08818 R21 2.10214 -0.01123 0.00000 -0.00880 -0.00880 2.09335 R22 2.45577 0.15029 0.00000 0.03536 0.03500 2.49077 R23 2.51137 -0.18244 0.00000 -0.12396 -0.12396 2.38741 R24 2.69135 0.05040 0.00000 0.00464 0.00447 2.69581 R25 2.38048 -0.06198 0.00000 -0.01504 -0.01504 2.36544 A1 2.03895 0.02052 0.00000 0.00633 0.00589 2.04484 A2 1.73299 0.03471 0.00000 0.03213 0.03196 1.76495 A3 1.92368 -0.00645 0.00000 0.00364 0.00324 1.92693 A4 1.68955 -0.00306 0.00000 0.00946 0.00965 1.69920 A5 2.02326 0.00500 0.00000 -0.00227 -0.00224 2.02102 A6 2.06129 -0.00679 0.00000 0.01020 0.01001 2.07130 A7 1.89774 -0.00748 0.00000 -0.02170 -0.02164 1.87610 A8 1.69119 0.01122 0.00000 0.00639 0.00613 1.69731 A9 2.01937 0.00094 0.00000 -0.00356 -0.00356 2.01581 A10 1.66236 0.00585 0.00000 -0.02620 -0.02576 1.63660 A11 2.03246 0.01124 0.00000 0.00652 0.00600 2.03847 A12 2.07876 -0.00923 0.00000 0.03263 0.03191 2.11067 A13 1.92212 -0.01977 0.00000 0.00266 0.00262 1.92473 A14 1.65785 0.01753 0.00000 -0.02745 -0.02711 1.63074 A15 2.01514 -0.00482 0.00000 -0.00748 -0.00792 2.00721 A16 2.02369 0.00484 0.00000 0.00097 0.00073 2.02443 A17 1.91804 -0.01021 0.00000 0.00514 0.00504 1.92307 A18 1.72784 0.04059 0.00000 0.02872 0.02868 1.75652 A19 1.88123 -0.00752 0.00000 -0.03017 -0.03071 1.85052 A20 1.93473 0.01190 0.00000 0.02495 0.02524 1.95997 A21 1.72608 0.02514 0.00000 0.01031 0.01083 1.73691 A22 1.93568 0.01628 0.00000 0.01213 0.01257 1.94825 A23 1.96877 0.00701 0.00000 0.00379 0.00398 1.97275 A24 2.00359 -0.04989 0.00000 -0.02175 -0.02238 1.98121 A25 1.87672 -0.03497 0.00000 -0.05041 -0.05069 1.82603 A26 1.89730 0.00649 0.00000 -0.02533 -0.02537 1.87193 A27 2.16114 -0.00324 0.00000 0.03120 0.03148 2.19262 A28 1.92872 0.00411 0.00000 0.01532 0.01437 1.94309 A29 1.57132 0.05084 0.00000 0.02791 0.02820 1.59952 A30 1.98996 -0.01800 0.00000 0.00445 0.00416 1.99412 A31 2.00713 -0.00992 0.00000 0.00134 0.00138 2.00851 A32 1.69247 0.01466 0.00000 -0.00153 -0.00115 1.69132 A33 2.02054 0.00111 0.00000 -0.00359 -0.00437 2.01617 A34 1.87103 -0.00331 0.00000 -0.00360 -0.00369 1.86734 A35 1.93656 0.00719 0.00000 0.01271 0.01308 1.94964 A36 1.91310 -0.01016 0.00000 -0.00880 -0.00876 1.90434 A37 2.01205 -0.01658 0.00000 -0.00704 -0.00732 2.00473 A38 2.00408 -0.00222 0.00000 -0.00119 -0.00086 2.00322 A39 1.70500 0.02179 0.00000 0.00782 0.00764 1.71264 A40 1.93659 0.01130 0.00000 0.00880 0.00867 1.94526 A41 1.91370 -0.00784 0.00000 -0.00721 -0.00690 1.90681 A42 1.87189 -0.00579 0.00000 -0.00201 -0.00202 1.86987 A43 1.53739 0.08193 0.00000 0.03671 0.03613 1.57352 A44 2.47714 -0.03881 0.00000 -0.02404 -0.02380 2.45334 A45 2.26860 -0.04351 0.00000 -0.01281 -0.01256 2.25604 A46 1.84644 0.00298 0.00000 0.01259 0.01182 1.85826 A47 1.79891 0.13090 0.00000 0.07247 0.07395 1.87287 A48 2.42581 -0.08316 0.00000 -0.05470 -0.05652 2.36929 A49 1.62995 0.00380 0.00000 0.01067 0.01068 1.64063 D1 -1.14172 0.00007 0.00000 -0.02433 -0.02427 -1.16599 D2 3.13986 0.00883 0.00000 -0.00377 -0.00391 3.13594 D3 0.63129 0.00973 0.00000 -0.00919 -0.00914 0.62215 D4 3.07552 -0.02456 0.00000 -0.05295 -0.05300 3.02252 D5 1.07391 -0.01580 0.00000 -0.03239 -0.03264 1.04126 D6 -1.43466 -0.01489 0.00000 -0.03781 -0.03787 -1.47253 D7 -0.02185 0.00046 0.00000 -0.01686 -0.01668 -0.03853 D8 -1.96207 -0.04641 0.00000 -0.05680 -0.05670 -2.01877 D9 1.93774 0.05259 0.00000 0.03042 0.03043 1.96816 D10 -0.00249 0.00571 0.00000 -0.00951 -0.00959 -0.01208 D11 -3.12885 -0.00076 0.00000 -0.00650 -0.00679 -3.13564 D12 1.03292 -0.02324 0.00000 -0.01725 -0.01743 1.01550 D13 -1.07760 0.01554 0.00000 -0.00812 -0.00826 -1.08585 D14 -1.02824 0.00084 0.00000 -0.01196 -0.01214 -1.04038 D15 3.13353 -0.02164 0.00000 -0.02271 -0.02278 3.11075 D16 1.02301 0.01714 0.00000 -0.01357 -0.01361 1.00941 D17 1.06881 0.00455 0.00000 -0.02025 -0.02049 1.04832 D18 -1.05260 -0.01793 0.00000 -0.03100 -0.03113 -1.08373 D19 3.12007 0.02085 0.00000 -0.02187 -0.02196 3.09811 D20 -0.62043 0.00078 0.00000 -0.00221 -0.00264 -0.62306 D21 -2.90455 0.00296 0.00000 -0.00705 -0.00733 -2.91188 D22 1.40484 -0.00181 0.00000 -0.00870 -0.00899 1.39585 D23 1.15162 0.00205 0.00000 0.01475 0.01455 1.16617 D24 -1.13250 0.00423 0.00000 0.00991 0.00986 -1.12264 D25 -3.10630 -0.00054 0.00000 0.00826 0.00820 -3.09810 D26 -3.13037 0.00023 0.00000 -0.00805 -0.00829 -3.13867 D27 0.86869 0.00241 0.00000 -0.01289 -0.01299 0.85570 D28 -1.10511 -0.00236 0.00000 -0.01454 -0.01465 -1.11976 D29 1.12985 0.01639 0.00000 0.01266 0.01217 1.14202 D30 -3.10428 0.03188 0.00000 0.03730 0.03706 -3.06723 D31 -3.13618 0.00061 0.00000 0.00238 0.00192 -3.13426 D32 -1.08713 0.01611 0.00000 0.02702 0.02681 -1.06032 D33 -0.59257 -0.00564 0.00000 0.05377 0.05408 -0.53848 D34 1.45648 0.00985 0.00000 0.07841 0.07897 1.53546 D35 -1.03884 -0.00095 0.00000 -0.02527 -0.02479 -1.06363 D36 -3.12728 0.01045 0.00000 -0.00075 -0.00176 -3.12904 D37 0.74587 0.03683 0.00000 -0.01262 -0.01329 0.73258 D38 3.13828 -0.00987 0.00000 -0.02081 -0.02006 3.11822 D39 1.04984 0.00153 0.00000 0.00371 0.00298 1.05282 D40 -1.36020 0.02791 0.00000 -0.00816 -0.00855 -1.36875 D41 1.05361 -0.00670 0.00000 -0.00043 0.00043 1.05404 D42 -1.03483 0.00471 0.00000 0.02409 0.02346 -1.01136 D43 2.83832 0.03109 0.00000 0.01222 0.01193 2.85025 D44 2.88896 0.00341 0.00000 -0.05386 -0.05436 2.83460 D45 -1.42739 0.00452 0.00000 -0.05842 -0.05879 -1.48618 D46 0.59292 0.00176 0.00000 -0.07095 -0.07128 0.52164 D47 1.16392 -0.01185 0.00000 -0.01340 -0.01312 1.15080 D48 3.13075 -0.01075 0.00000 -0.01796 -0.01756 3.11320 D49 -1.13212 -0.01351 0.00000 -0.03049 -0.03004 -1.16217 D50 -0.84490 0.00254 0.00000 0.00148 0.00122 -0.84368 D51 1.12193 0.00365 0.00000 -0.00308 -0.00322 1.11872 D52 -3.14094 0.00089 0.00000 -0.01561 -0.01570 3.12654 D53 -0.00309 0.00824 0.00000 0.02095 0.02034 0.01725 D54 2.06523 -0.00250 0.00000 -0.03111 -0.03162 2.03361 D55 -2.19742 -0.00012 0.00000 -0.01191 -0.01189 -2.20931 D56 -2.09220 -0.00082 0.00000 0.03447 0.03391 -2.05829 D57 -0.02388 -0.01156 0.00000 -0.01758 -0.01805 -0.04193 D58 1.99665 -0.00918 0.00000 0.00161 0.00168 1.99833 D59 1.93414 0.01802 0.00000 0.03708 0.03650 1.97065 D60 -2.28073 0.00728 0.00000 -0.01498 -0.01545 -2.29617 D61 -0.26019 0.00966 0.00000 0.00421 0.00428 -0.25592 D62 2.99852 -0.05131 0.00000 -0.00844 -0.00807 2.99045 D63 -0.13176 -0.00908 0.00000 0.00645 0.00664 -0.12511 D64 -1.30102 -0.04415 0.00000 -0.03609 -0.03602 -1.33704 D65 1.85189 -0.00191 0.00000 -0.02120 -0.02131 1.83058 D66 0.93933 -0.05950 0.00000 -0.03494 -0.03465 0.90469 D67 -2.19094 -0.01727 0.00000 -0.02005 -0.01994 -2.21088 D68 -2.39254 0.01573 0.00000 0.04890 0.04945 -2.34309 D69 1.26322 0.00213 0.00000 0.04305 0.04165 1.30487 D70 -0.45039 0.00838 0.00000 0.01504 0.01581 -0.43458 D71 -3.07781 -0.00522 0.00000 0.00919 0.00801 -3.06980 D72 1.51428 0.03415 0.00000 0.04635 0.04667 1.56095 D73 -1.11314 0.02055 0.00000 0.04050 0.03888 -1.07427 D74 0.01621 0.00023 0.00000 0.04561 0.04523 0.06144 D75 2.33223 -0.00762 0.00000 0.04589 0.04557 2.37780 D76 -1.88639 -0.01276 0.00000 0.04428 0.04402 -1.84237 D77 -2.31251 0.00647 0.00000 0.03409 0.03395 -2.27856 D78 0.00351 -0.00138 0.00000 0.03437 0.03430 0.03780 D79 2.06808 -0.00652 0.00000 0.03276 0.03274 2.10082 D80 1.90756 0.01252 0.00000 0.03629 0.03608 1.94364 D81 -2.05960 0.00467 0.00000 0.03657 0.03643 -2.02318 D82 0.00497 -0.00046 0.00000 0.03495 0.03487 0.03984 D83 -1.04283 0.01151 0.00000 0.02440 0.02473 -1.01810 D84 2.08966 -0.02259 0.00000 0.01224 0.01248 2.10214 D85 1.10230 -0.09287 0.00000 -0.05253 -0.05206 1.05023 D86 -2.85771 0.06748 0.00000 0.04370 0.04073 -2.81698 Item Value Threshold Converged? Maximum Force 0.182443 0.000450 NO RMS Force 0.035377 0.000300 NO Maximum Displacement 0.293159 0.001800 NO RMS Displacement 0.040735 0.001200 NO Predicted change in Energy=-7.831554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702244 -1.988637 0.036877 2 6 0 -1.299404 -2.161901 0.281010 3 6 0 -2.302568 0.430138 0.429503 4 6 0 -3.240556 -0.584649 0.090952 5 1 0 -3.137759 -2.600582 0.850154 6 1 0 -3.962222 -0.483516 0.926745 7 6 0 -0.583316 -1.149606 -1.489210 8 1 0 0.519741 -1.205768 -1.447688 9 6 0 -1.011653 0.120324 -1.557938 10 1 0 -0.171902 0.828453 -1.514987 11 1 0 -2.685395 1.465627 0.480059 12 1 0 -0.929531 -3.201688 0.241305 13 6 0 -1.165698 0.143170 1.318697 14 1 0 -0.344014 0.880910 1.281305 15 1 0 -1.702203 0.303460 2.277260 16 6 0 -0.640257 -1.290535 1.273314 17 1 0 0.464237 -1.315695 1.250528 18 1 0 -0.960099 -1.825915 2.188836 19 6 0 -1.169027 -2.027230 -2.526744 20 6 0 -1.548528 -0.088863 -2.892092 21 8 0 -0.810056 -1.168996 -3.460471 22 8 0 -1.792896 -3.119731 -2.642128 23 8 0 -1.978929 1.014418 -3.297518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434428 0.000000 3 C 2.482815 2.783353 0.000000 4 C 1.504622 2.508370 1.422755 0.000000 5 H 1.107055 1.973807 3.171712 2.156604 0.000000 6 H 2.155179 3.213184 1.958690 1.108864 2.273230 7 C 2.742767 2.161296 3.022065 3.142772 3.755414 8 H 3.632906 2.685493 3.763703 4.110114 4.539040 9 C 3.138351 2.945009 2.390056 2.860740 4.209817 10 H 4.092298 3.665935 2.911947 3.740660 5.113559 11 H 3.482619 3.888387 1.105147 2.159454 4.108000 12 H 2.157729 1.104327 3.887262 3.494615 2.368184 13 C 2.923805 2.531407 1.471560 2.518355 3.411265 14 H 3.917160 3.342463 2.182817 3.457565 4.484606 15 H 3.357544 3.197697 1.946969 2.816950 3.539902 16 C 2.503580 1.475948 2.536929 2.942416 2.851807 17 H 3.457224 2.183222 3.373014 3.950258 3.845206 18 H 2.773532 1.966677 3.160261 3.338015 2.671027 19 C 2.987373 2.814003 4.007864 3.636565 3.950706 20 C 3.676827 3.798437 3.445422 3.465157 4.778995 21 O 4.060004 3.901795 4.462816 4.342971 5.103835 22 O 3.046860 3.115398 4.721891 3.999011 3.778122 23 O 4.545296 4.832869 3.786398 3.953536 5.622659 6 7 8 9 10 6 H 0.000000 7 C 4.206842 0.000000 8 H 5.123239 1.105266 0.000000 9 C 3.904373 1.341983 2.028754 0.000000 10 H 4.695726 2.020555 2.149641 1.099306 0.000000 11 H 2.372546 3.890527 4.596244 2.960521 3.271673 12 H 4.129831 2.706582 2.989445 3.778860 4.461009 13 C 2.892561 3.145596 3.509020 2.880847 3.080099 14 H 3.883143 3.443256 3.542273 3.014222 2.802075 15 H 2.747892 4.189224 4.592389 3.901172 4.122933 16 C 3.436109 2.766702 2.959161 3.185035 3.533283 17 H 4.515628 2.937876 2.701024 3.482511 3.556700 18 H 3.522450 3.758641 3.974772 4.222419 4.624417 19 C 4.702295 1.479784 2.165895 2.361216 3.189489 20 C 4.534885 2.006212 2.758898 1.453258 2.152437 21 O 5.445521 1.984354 2.412677 2.307080 2.860411 22 O 4.938872 2.583350 3.230825 3.504820 4.414321 23 O 4.901189 3.146540 3.820268 2.182009 2.545062 11 12 13 14 15 11 H 0.000000 12 H 4.992383 0.000000 13 C 2.182129 3.522019 0.000000 14 H 2.542824 4.253473 1.104909 0.000000 15 H 2.355256 4.126523 1.110123 1.780464 0.000000 16 C 3.522538 2.191170 1.527631 2.191574 2.162512 17 H 4.271950 2.553055 2.188520 2.340789 2.892975 18 H 4.090332 2.384652 2.162570 2.920629 2.256717 19 C 4.851834 3.016422 4.415661 4.862012 5.366083 20 C 3.883337 4.459934 4.234517 4.450680 5.186495 21 O 5.097638 4.224838 4.968773 5.186883 5.990460 22 O 5.618729 3.011030 5.169916 5.787721 5.993900 23 O 3.869466 5.603575 4.767584 4.863783 5.626738 16 17 18 19 20 16 C 0.000000 17 H 1.105015 0.000000 18 H 1.107751 1.780303 0.000000 19 C 3.906758 4.176316 4.724497 0.000000 20 C 4.429399 4.766302 5.401799 2.008673 0.000000 21 O 4.738389 4.882505 5.689353 1.318057 1.426563 22 O 4.472720 4.847882 5.070082 1.263362 3.050960 23 O 5.291253 5.664204 6.261437 3.240627 1.251737 21 22 23 21 O 0.000000 22 O 2.332601 0.000000 23 O 2.481957 4.189909 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 1.135459 -1.022049 1.187460 2 6 0 1.256349 -1.338246 -0.206451 3 6 0 1.594154 1.326160 0.524224 4 6 0 1.291772 0.421958 1.580263 5 1 0 1.955573 -1.629631 1.616211 6 1 0 2.187394 0.549223 2.221546 7 6 0 -0.523025 -0.311844 -0.878407 8 1 0 -0.574446 -0.473440 -1.970586 9 6 0 -0.503582 0.994569 -0.572098 10 1 0 -0.500237 1.617633 -1.477776 11 1 0 1.718905 2.389304 0.799015 12 1 0 1.143287 -2.404981 -0.468811 13 6 0 2.374455 0.890150 -0.644756 14 1 0 2.300509 1.548312 -1.529164 15 1 0 3.379605 1.052786 -0.202493 16 6 0 2.226618 -0.582624 -1.022561 17 1 0 2.112332 -0.710363 -2.114202 18 1 0 3.142243 -1.129981 -0.723992 19 6 0 -1.544613 -1.078367 -0.131038 20 6 0 -1.796765 0.902720 0.084562 21 8 0 -2.468160 -0.212760 -0.498545 22 8 0 -1.653754 -2.100362 0.603603 23 8 0 -2.119349 2.060195 0.435326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3091996 0.7673873 0.6226696 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 808.1339457972 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= 4.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.003655 -0.002157 -0.012116 Ang= 1.47 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) = -605.207839977 A.U. after 17 cycles NFock= 17 Conv=0.68D-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 -0.002358976 0.085069784 0.093689139 2 6 0.018675435 0.001916382 -0.103113068 3 6 0.002748613 0.022378298 -0.085686896 4 6 0.047630790 -0.077891511 0.070391631 5 1 -0.030952155 -0.017695196 -0.046582829 6 1 -0.031170937 -0.003806191 -0.042706692 7 6 0.070756087 -0.141522212 0.170317133 8 1 -0.018851610 -0.023559497 0.010325759 9 6 -0.011161235 -0.005170952 0.044072326 10 1 -0.029056478 0.004865945 0.000346617 11 1 0.009304300 -0.017662255 -0.003789870 12 1 -0.005495122 0.018807816 0.001705987 13 6 0.011987637 0.012682614 0.030085312 14 1 -0.015125316 -0.007708533 -0.003030553 15 1 0.018704507 -0.001730873 -0.000973536 16 6 0.011908316 -0.007579414 0.038826327 17 1 -0.016732953 -0.002254977 -0.004154487 18 1 0.014155135 0.016017009 0.003043077 19 6 -0.035990486 -0.146753955 0.046468123 20 6 -0.012280169 0.245677731 -0.030253873 21 8 -0.060958477 0.038329089 -0.141763763 22 8 0.067352255 0.103681229 0.009401181 23 8 -0.003089163 -0.096090332 -0.056617043 ------------------------------------------------------------------- Cartesian Forces: Max 0.245677731 RMS 0.061038678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123777299 RMS 0.028797694 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12566 -0.03798 -0.00649 0.00294 0.01023 Eigenvalues --- 0.01174 0.01283 0.01454 0.01570 0.02320 Eigenvalues --- 0.02609 0.02876 0.03008 0.03146 0.03599 Eigenvalues --- 0.03867 0.04222 0.04463 0.04837 0.05174 Eigenvalues --- 0.05351 0.05518 0.05916 0.06109 0.07365 Eigenvalues --- 0.07547 0.07992 0.08767 0.09123 0.09671 Eigenvalues --- 0.10441 0.10653 0.11025 0.13706 0.13849 Eigenvalues --- 0.14389 0.15864 0.16658 0.18358 0.18709 Eigenvalues --- 0.23075 0.23531 0.24821 0.27581 0.28356 Eigenvalues --- 0.28909 0.29321 0.29406 0.29628 0.29647 Eigenvalues --- 0.29817 0.29902 0.29934 0.30336 0.30711 Eigenvalues --- 0.33616 0.35057 0.37115 0.41824 0.45328 Eigenvalues --- 0.59076 0.63480 0.78318 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D46 1 -0.57056 -0.45362 -0.22585 -0.16605 0.16146 D34 D6 R1 R23 D3 1 -0.14995 0.13755 0.13702 -0.12944 0.12939 RFO step: Lambda0=4.329229282D-02 Lambda=-2.33481305D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.04421630 RMS(Int)= 0.00181287 Iteration 2 RMS(Cart)= 0.00165709 RMS(Int)= 0.00073010 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00073009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71068 0.00920 0.00000 -0.01408 -0.01406 2.69661 R2 2.84332 -0.06284 0.00000 -0.04216 -0.04204 2.80128 R3 2.09203 -0.01226 0.00000 -0.01334 -0.01334 2.07869 R4 4.08426 -0.05098 0.00000 -0.03342 -0.03339 4.05087 R5 2.08688 -0.01961 0.00000 -0.01445 -0.01445 2.07243 R6 2.78914 0.02932 0.00000 0.01792 0.01807 2.80721 R7 2.68862 0.00765 0.00000 -0.02570 -0.02560 2.66302 R8 4.51655 -0.02920 0.00000 0.16760 0.16769 4.68424 R9 2.08843 -0.01995 0.00000 -0.01401 -0.01401 2.07441 R10 2.78084 0.03432 0.00000 0.01532 0.01487 2.79571 R11 2.09545 -0.01225 0.00000 -0.01453 -0.01453 2.08092 R12 2.08865 -0.01723 0.00000 -0.01312 -0.01312 2.07553 R13 2.53598 0.10165 0.00000 0.03196 0.03282 2.56880 R14 2.79639 0.02124 0.00000 0.01193 0.01248 2.80887 R15 2.07739 -0.01905 0.00000 -0.01430 -0.01430 2.06308 R16 2.74626 0.10355 0.00000 0.03040 0.03025 2.77651 R17 2.08797 -0.01629 0.00000 -0.01216 -0.01216 2.07581 R18 2.09783 -0.01013 0.00000 -0.00899 -0.00899 2.08884 R19 2.88680 0.00418 0.00000 0.00361 0.00330 2.89011 R20 2.08818 -0.01659 0.00000 -0.01291 -0.01291 2.07526 R21 2.09335 -0.00931 0.00000 -0.00924 -0.00924 2.08411 R22 2.49077 0.12151 0.00000 0.03797 0.03724 2.52800 R23 2.38741 -0.12378 0.00000 0.04060 0.04060 2.42801 R24 2.69581 0.03576 0.00000 0.00502 0.00467 2.70048 R25 2.36544 -0.06529 0.00000 -0.10307 -0.10307 2.26237 A1 2.04484 0.01680 0.00000 0.00714 0.00681 2.05165 A2 1.76495 0.03206 0.00000 0.04659 0.04595 1.81090 A3 1.92693 -0.00518 0.00000 0.01099 0.00987 1.93680 A4 1.69920 -0.00255 0.00000 0.01048 0.01071 1.70991 A5 2.02102 0.00404 0.00000 -0.00040 -0.00034 2.02068 A6 2.07130 -0.00462 0.00000 0.00516 0.00491 2.07622 A7 1.87610 -0.00611 0.00000 -0.02680 -0.02674 1.84936 A8 1.69731 0.00821 0.00000 0.01102 0.01079 1.70810 A9 2.01581 0.00057 0.00000 -0.00134 -0.00131 2.01450 A10 1.63660 0.00394 0.00000 -0.02555 -0.02512 1.61148 A11 2.03847 0.00987 0.00000 0.00955 0.00909 2.04756 A12 2.11067 -0.00695 0.00000 0.02629 0.02560 2.13626 A13 1.92473 -0.01694 0.00000 -0.00005 -0.00019 1.92455 A14 1.63074 0.01426 0.00000 -0.02231 -0.02203 1.60871 A15 2.00721 -0.00433 0.00000 -0.00880 -0.00916 1.99806 A16 2.02443 0.00452 0.00000 0.00708 0.00675 2.03118 A17 1.92307 -0.00800 0.00000 0.01810 0.01677 1.93985 A18 1.75652 0.03677 0.00000 0.05203 0.05131 1.80783 A19 1.85052 -0.00784 0.00000 -0.02525 -0.02593 1.82459 A20 1.95997 0.01117 0.00000 0.02156 0.02154 1.98151 A21 1.73691 0.02028 0.00000 0.00630 0.00695 1.74386 A22 1.94825 0.01409 0.00000 0.01925 0.01992 1.96817 A23 1.97275 0.00675 0.00000 0.00527 0.00553 1.97828 A24 1.98121 -0.04156 0.00000 -0.02802 -0.02867 1.95255 A25 1.82603 -0.02958 0.00000 -0.04624 -0.04677 1.77926 A26 1.87193 0.00454 0.00000 -0.02450 -0.02420 1.84773 A27 2.19262 -0.00231 0.00000 0.02209 0.02237 2.21499 A28 1.94309 0.00406 0.00000 0.01629 0.01582 1.95891 A29 1.59952 0.04324 0.00000 0.04126 0.04124 1.64076 A30 1.99412 -0.01549 0.00000 -0.00235 -0.00283 1.99129 A31 2.00851 -0.00869 0.00000 -0.00311 -0.00299 2.00552 A32 1.69132 0.01339 0.00000 0.00926 0.00974 1.70106 A33 2.01617 0.00010 0.00000 -0.00856 -0.00949 2.00669 A34 1.86734 -0.00306 0.00000 -0.00463 -0.00475 1.86259 A35 1.94964 0.00665 0.00000 0.01444 0.01487 1.96450 A36 1.90434 -0.00855 0.00000 -0.00937 -0.00922 1.89512 A37 2.00473 -0.01402 0.00000 -0.01042 -0.01086 1.99387 A38 2.00322 -0.00212 0.00000 -0.00396 -0.00350 1.99972 A39 1.71264 0.01873 0.00000 0.01451 0.01434 1.72698 A40 1.94526 0.00927 0.00000 0.00925 0.00906 1.95432 A41 1.90681 -0.00618 0.00000 -0.00620 -0.00572 1.90108 A42 1.86987 -0.00489 0.00000 -0.00282 -0.00285 1.86702 A43 1.57352 0.06452 0.00000 0.04853 0.04728 1.62080 A44 2.45334 -0.03065 0.00000 -0.03123 -0.03076 2.42258 A45 2.25604 -0.03462 0.00000 -0.01783 -0.01730 2.23874 A46 1.85826 0.00027 0.00000 0.00266 0.00111 1.85937 A47 1.87287 0.11224 0.00000 0.11109 0.11283 1.98570 A48 2.36929 -0.07227 0.00000 -0.07224 -0.07512 2.29417 A49 1.64063 0.00682 0.00000 0.02362 0.02378 1.66441 D1 -1.16599 0.00088 0.00000 -0.02501 -0.02501 -1.19099 D2 3.13594 0.00806 0.00000 0.00023 0.00002 3.13596 D3 0.62215 0.00779 0.00000 -0.00467 -0.00468 0.61748 D4 3.02252 -0.02414 0.00000 -0.07527 -0.07549 2.94702 D5 1.04126 -0.01695 0.00000 -0.05003 -0.05047 0.99079 D6 -1.47253 -0.01722 0.00000 -0.05493 -0.05516 -1.52769 D7 -0.03853 0.00003 0.00000 -0.00630 -0.00599 -0.04452 D8 -2.01877 -0.04391 0.00000 -0.08921 -0.08906 -2.10783 D9 1.96816 0.04872 0.00000 0.06694 0.06699 2.03515 D10 -0.01208 0.00479 0.00000 -0.01598 -0.01608 -0.02816 D11 -3.13564 -0.00051 0.00000 -0.01586 -0.01619 3.13136 D12 1.01550 -0.01937 0.00000 -0.03571 -0.03613 0.97936 D13 -1.08585 0.01255 0.00000 -0.01605 -0.01609 -1.10194 D14 -1.04038 0.00078 0.00000 -0.02058 -0.02079 -1.06117 D15 3.11075 -0.01807 0.00000 -0.04043 -0.04074 3.07002 D16 1.00941 0.01385 0.00000 -0.02077 -0.02069 0.98871 D17 1.04832 0.00299 0.00000 -0.02599 -0.02631 1.02201 D18 -1.08373 -0.01587 0.00000 -0.04584 -0.04625 -1.12998 D19 3.09811 0.01605 0.00000 -0.02618 -0.02621 3.07190 D20 -0.62306 0.00079 0.00000 -0.02074 -0.02130 -0.64437 D21 -2.91188 0.00331 0.00000 -0.01998 -0.02033 -2.93221 D22 1.39585 -0.00084 0.00000 -0.02349 -0.02386 1.37198 D23 1.16617 0.00148 0.00000 -0.00072 -0.00103 1.16514 D24 -1.12264 0.00400 0.00000 0.00003 -0.00006 -1.12271 D25 -3.09810 -0.00015 0.00000 -0.00347 -0.00359 -3.10169 D26 -3.13867 -0.00069 0.00000 -0.02594 -0.02631 3.11821 D27 0.85570 0.00183 0.00000 -0.02519 -0.02534 0.83036 D28 -1.11976 -0.00232 0.00000 -0.02870 -0.02887 -1.14862 D29 1.14202 0.01401 0.00000 0.00688 0.00657 1.14859 D30 -3.06723 0.03076 0.00000 0.06659 0.06680 -3.00043 D31 -3.13426 -0.00032 0.00000 -0.00525 -0.00572 -3.13998 D32 -1.06032 0.01643 0.00000 0.05445 0.05451 -1.00581 D33 -0.53848 -0.00421 0.00000 0.04517 0.04545 -0.49303 D34 1.53546 0.01254 0.00000 0.10488 0.10568 1.64114 D35 -1.06363 0.00032 0.00000 -0.03168 -0.03109 -1.09473 D36 -3.12904 0.00816 0.00000 -0.01615 -0.01703 3.13712 D37 0.73258 0.03219 0.00000 -0.00510 -0.00564 0.72694 D38 3.11822 -0.00747 0.00000 -0.03029 -0.02952 3.08871 D39 1.05282 0.00037 0.00000 -0.01476 -0.01546 1.03737 D40 -1.36875 0.02440 0.00000 -0.00371 -0.00407 -1.37282 D41 1.05404 -0.00463 0.00000 -0.01053 -0.00969 1.04435 D42 -1.01136 0.00321 0.00000 0.00501 0.00437 -1.00699 D43 2.85025 0.02724 0.00000 0.01606 0.01576 2.86601 D44 2.83460 0.00173 0.00000 -0.07028 -0.07064 2.76396 D45 -1.48618 0.00284 0.00000 -0.07147 -0.07167 -1.55786 D46 0.52164 0.00073 0.00000 -0.08002 -0.08015 0.44149 D47 1.15080 -0.01070 0.00000 -0.03008 -0.02998 1.12082 D48 3.11320 -0.00959 0.00000 -0.03127 -0.03101 3.08219 D49 -1.16217 -0.01170 0.00000 -0.03983 -0.03948 -1.20165 D50 -0.84368 0.00208 0.00000 -0.01558 -0.01583 -0.85951 D51 1.11872 0.00319 0.00000 -0.01676 -0.01686 1.10186 D52 3.12654 0.00108 0.00000 -0.02532 -0.02533 3.10121 D53 0.01725 0.00667 0.00000 0.03602 0.03531 0.05256 D54 2.03361 -0.00255 0.00000 -0.01078 -0.01137 2.02225 D55 -2.20931 0.00094 0.00000 0.00906 0.00930 -2.20001 D56 -2.05829 -0.00060 0.00000 0.04037 0.03967 -2.01863 D57 -0.04193 -0.00982 0.00000 -0.00642 -0.00701 -0.04894 D58 1.99833 -0.00633 0.00000 0.01342 0.01366 2.01199 D59 1.97065 0.01352 0.00000 0.04029 0.03948 2.01013 D60 -2.29617 0.00430 0.00000 -0.00651 -0.00720 -2.30337 D61 -0.25592 0.00779 0.00000 0.01333 0.01347 -0.24244 D62 2.99045 -0.04259 0.00000 -0.03790 -0.03729 2.95317 D63 -0.12511 -0.00748 0.00000 -0.01348 -0.01318 -0.13829 D64 -1.33704 -0.03849 0.00000 -0.06157 -0.06133 -1.39837 D65 1.83058 -0.00337 0.00000 -0.03715 -0.03722 1.79336 D66 0.90469 -0.04955 0.00000 -0.05469 -0.05393 0.85075 D67 -2.21088 -0.01443 0.00000 -0.03027 -0.02983 -2.24071 D68 -2.34309 0.01526 0.00000 0.04094 0.04160 -2.30150 D69 1.30487 -0.00296 0.00000 0.02120 0.01901 1.32388 D70 -0.43458 0.01056 0.00000 0.02057 0.02128 -0.41330 D71 -3.06980 -0.00766 0.00000 0.00083 -0.00131 -3.07111 D72 1.56095 0.03342 0.00000 0.05923 0.05985 1.62080 D73 -1.07427 0.01520 0.00000 0.03949 0.03726 -1.03701 D74 0.06144 0.00007 0.00000 0.06409 0.06360 0.12503 D75 2.37780 -0.00731 0.00000 0.05746 0.05699 2.43479 D76 -1.84237 -0.01163 0.00000 0.05566 0.05531 -1.78706 D77 -2.27856 0.00606 0.00000 0.06231 0.06219 -2.21637 D78 0.03780 -0.00133 0.00000 0.05567 0.05558 0.09339 D79 2.10082 -0.00564 0.00000 0.05388 0.05390 2.15472 D80 1.94364 0.01125 0.00000 0.06525 0.06502 2.00867 D81 -2.02318 0.00387 0.00000 0.05861 0.05842 -1.96476 D82 0.03984 -0.00045 0.00000 0.05682 0.05673 0.09657 D83 -1.01810 0.01237 0.00000 0.03100 0.03193 -0.98617 D84 2.10214 -0.01662 0.00000 0.01047 0.01123 2.11337 D85 1.05023 -0.07585 0.00000 -0.06988 -0.06860 0.98163 D86 -2.81698 0.05014 0.00000 0.05818 0.05308 -2.76389 Item Value Threshold Converged? Maximum Force 0.123777 0.000450 NO RMS Force 0.028798 0.000300 NO Maximum Displacement 0.270581 0.001800 NO RMS Displacement 0.043735 0.001200 NO Predicted change in Energy=-7.990196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702328 -1.958979 0.040750 2 6 0 -1.307262 -2.143249 0.277653 3 6 0 -2.319021 0.424846 0.498966 4 6 0 -3.236634 -0.579158 0.130413 5 1 0 -3.182375 -2.615902 0.781017 6 1 0 -4.021962 -0.506444 0.898895 7 6 0 -0.574195 -1.143788 -1.471297 8 1 0 0.518955 -1.213846 -1.391141 9 6 0 -1.012081 0.137834 -1.587645 10 1 0 -0.195557 0.860244 -1.530172 11 1 0 -2.698702 1.452261 0.571581 12 1 0 -0.944239 -3.175845 0.209339 13 6 0 -1.137026 0.146914 1.344155 14 1 0 -0.324271 0.880921 1.258684 15 1 0 -1.618127 0.317917 2.324532 16 6 0 -0.632231 -1.295885 1.294043 17 1 0 0.464606 -1.347091 1.275804 18 1 0 -0.964018 -1.822723 2.204354 19 6 0 -1.144977 -2.021887 -2.526051 20 6 0 -1.545063 -0.058346 -2.942707 21 8 0 -0.833439 -1.163404 -3.503577 22 8 0 -1.767214 -3.142153 -2.619124 23 8 0 -1.977115 0.940954 -3.440703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426986 0.000000 3 C 2.457540 2.769069 0.000000 4 C 1.482372 2.488079 1.409208 0.000000 5 H 1.099995 1.998205 3.173496 2.138821 0.000000 6 H 2.141893 3.230274 1.981730 1.101178 2.273459 7 C 2.734917 2.143627 3.063815 3.157985 3.747351 8 H 3.603082 2.642675 3.783110 4.101513 4.514850 9 C 3.147257 2.961386 2.478793 2.900765 4.231288 10 H 4.086528 3.677647 2.969187 3.752009 5.132861 11 H 3.452296 3.866547 1.097731 2.147245 4.102164 12 H 2.144777 1.096681 3.865085 3.464692 2.376890 13 C 2.929816 2.532045 1.479427 2.531542 3.483350 14 H 3.899173 3.327807 2.182706 3.447708 4.541442 15 H 3.402265 3.216160 1.958412 2.870273 3.665597 16 C 2.509131 1.485510 2.537385 2.941198 2.916997 17 H 3.453873 2.183962 3.389958 3.949787 3.892963 18 H 2.778753 1.983111 3.129847 3.318504 2.752476 19 C 3.002959 2.811017 4.063940 3.676044 3.929445 20 C 3.721919 3.843707 3.560561 3.546368 4.804997 21 O 4.085087 3.934756 4.555200 4.395745 5.097548 22 O 3.057657 3.098497 4.769744 4.035851 3.720293 23 O 4.588688 4.877210 3.988015 4.080441 5.650380 6 7 8 9 10 6 H 0.000000 7 C 4.232153 0.000000 8 H 5.134648 1.098321 0.000000 9 C 3.956939 1.359351 2.051761 0.000000 10 H 4.733876 2.040337 2.198114 1.091737 0.000000 11 H 2.386352 3.927640 4.616679 3.038860 3.321685 12 H 4.132018 2.662842 2.924365 3.770175 4.458300 13 C 2.991319 3.147930 3.475023 2.934475 3.107565 14 H 3.965748 3.408035 3.481473 3.021068 2.791901 15 H 2.913835 4.199368 4.551883 3.962935 4.144462 16 C 3.502804 2.770127 2.922699 3.240981 3.579911 17 H 4.580179 2.943977 2.670825 3.547527 3.630654 18 H 3.576008 3.758101 3.936689 4.269115 4.662138 19 C 4.722697 1.486390 2.170166 2.358530 3.193720 20 C 4.592791 2.070221 2.828906 1.469268 2.158756 21 O 5.475403 2.048842 2.508764 2.322914 2.897649 22 O 4.940376 2.595046 3.233091 3.520297 4.435662 23 O 5.010836 3.192631 3.882555 2.238329 2.613540 11 12 13 14 15 11 H 0.000000 12 H 4.962734 0.000000 13 C 2.177070 3.516491 0.000000 14 H 2.537019 4.235899 1.098473 0.000000 15 H 2.351003 4.139389 1.105368 1.768352 0.000000 16 C 3.513482 2.192757 1.529379 2.198767 2.153661 17 H 4.282385 2.542937 2.191335 2.363612 2.865285 18 H 4.049765 2.410688 2.156234 2.934836 2.241571 19 C 4.907045 2.975612 4.436469 4.839842 5.406173 20 C 3.995377 4.473833 4.311126 4.474845 5.281166 21 O 5.189203 4.224682 5.030865 5.207461 6.064396 22 O 5.670707 2.945950 5.188707 5.771014 6.036062 23 O 4.108595 5.598006 4.922511 4.981941 5.809904 16 17 18 19 20 16 C 0.000000 17 H 1.098183 0.000000 18 H 1.102863 1.769010 0.000000 19 C 3.922129 4.183325 4.738052 0.000000 20 C 4.507195 4.847213 5.472008 2.046745 0.000000 21 O 4.803664 4.955920 5.747367 1.337762 1.429034 22 O 4.473227 4.834638 5.064776 1.284849 3.108685 23 O 5.406476 5.782957 6.366392 3.210525 1.197192 21 22 23 21 O 0.000000 22 O 2.360008 0.000000 23 O 2.395887 4.170230 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 1.150954 -0.978676 1.194692 2 6 0 1.272000 -1.309419 -0.188147 3 6 0 1.660445 1.334205 0.538563 4 6 0 1.329798 0.442048 1.578080 5 1 0 1.903083 -1.615845 1.682858 6 1 0 2.159140 0.559200 2.292964 7 6 0 -0.492941 -0.313909 -0.887486 8 1 0 -0.500603 -0.494702 -1.970798 9 6 0 -0.530275 1.008404 -0.574548 10 1 0 -0.511485 1.643731 -1.462184 11 1 0 1.798029 2.390038 0.805581 12 1 0 1.139819 -2.368944 -0.438432 13 6 0 2.400897 0.905580 -0.668381 14 1 0 2.277959 1.558863 -1.542882 15 1 0 3.421095 1.081494 -0.280966 16 6 0 2.261570 -0.576525 -1.019025 17 1 0 2.156240 -0.734772 -2.100630 18 1 0 3.176101 -1.106174 -0.703727 19 6 0 -1.529918 -1.086012 -0.154074 20 6 0 -1.845729 0.923279 0.074361 21 8 0 -2.498326 -0.221789 -0.477975 22 8 0 -1.613118 -2.134541 0.583829 23 8 0 -2.273579 1.980488 0.438398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3174760 0.7427876 0.6090528 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 803.8244845394 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= 4.44D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000056 0.000793 -0.007033 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.280189893 A.U. after 16 cycles NFock= 16 Conv=0.79D-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 -0.002590375 0.071369586 0.090416558 2 6 0.018307030 0.005271818 -0.091957470 3 6 0.002670338 0.024171613 -0.072304000 4 6 0.042348828 -0.071385706 0.065296671 5 1 -0.025772221 -0.017089375 -0.045961415 6 1 -0.027748787 0.000738623 -0.042139582 7 6 0.047549988 -0.105790401 0.133564992 8 1 -0.015321362 -0.019755664 0.010261609 9 6 -0.007481448 -0.018819704 0.030011054 10 1 -0.024158825 0.006509103 0.000876236 11 1 0.006281578 -0.013527454 -0.002618694 12 1 -0.004221018 0.013950032 0.002731258 13 6 0.008907361 0.009683716 0.022962341 14 1 -0.011405635 -0.006012252 -0.003104419 15 1 0.015621129 -0.000698826 -0.000853291 16 6 0.006320763 -0.007408122 0.030817471 17 1 -0.012448756 -0.000985133 -0.004810768 18 1 0.012263693 0.012512528 0.003195647 19 6 -0.040095901 -0.146237200 0.028329756 20 6 0.017519340 0.162790890 -0.009041206 21 8 -0.060663314 0.014863516 -0.097843514 22 8 0.076147948 0.122133052 0.009028082 23 8 -0.022030356 -0.036284640 -0.056857316 ------------------------------------------------------------------- Cartesian Forces: Max 0.162790890 RMS 0.049890328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144019896 RMS 0.023605294 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 --- -0.12274 -0.03420 -0.01606 0.00294 0.00984 Eigenvalues --- 0.01162 0.01285 0.01470 0.01625 0.02292 Eigenvalues --- 0.02540 0.02942 0.03081 0.03321 0.03784 Eigenvalues --- 0.04056 0.04350 0.04598 0.04841 0.05160 Eigenvalues --- 0.05357 0.05543 0.05974 0.06164 0.07363 Eigenvalues --- 0.07527 0.07975 0.08751 0.09355 0.09674 Eigenvalues --- 0.10436 0.10661 0.10918 0.13528 0.13738 Eigenvalues --- 0.14590 0.16485 0.17921 0.18596 0.20891 Eigenvalues --- 0.22879 0.23378 0.27382 0.28323 0.28887 Eigenvalues --- 0.29206 0.29304 0.29496 0.29626 0.29686 Eigenvalues --- 0.29819 0.29896 0.29910 0.30685 0.31957 Eigenvalues --- 0.33619 0.35029 0.37078 0.41784 0.44882 Eigenvalues --- 0.58945 0.64165 0.77679 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D46 1 0.54807 0.47953 0.23145 0.16529 -0.16074 D34 D6 R1 D3 D45 1 0.15248 -0.14164 -0.13958 -0.13119 -0.12283 RFO step: Lambda0=2.939219726D-02 Lambda=-2.02460737D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04582286 RMS(Int)= 0.00192494 Iteration 2 RMS(Cart)= 0.00186250 RMS(Int)= 0.00054658 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00054657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69661 0.00742 0.00000 -0.01505 -0.01486 2.68176 R2 2.80128 -0.05177 0.00000 -0.05147 -0.05097 2.75030 R3 2.07869 -0.00948 0.00000 -0.01423 -0.01423 2.06446 R4 4.05087 -0.04545 0.00000 -0.01655 -0.01649 4.03437 R5 2.07243 -0.01470 0.00000 -0.01282 -0.01282 2.05960 R6 2.80721 0.02241 0.00000 0.01664 0.01673 2.82394 R7 2.66302 0.00734 0.00000 -0.02169 -0.02142 2.64160 R8 4.68424 -0.02482 0.00000 0.11659 0.11643 4.80067 R9 2.07441 -0.01501 0.00000 -0.01353 -0.01353 2.06088 R10 2.79571 0.02613 0.00000 0.01628 0.01589 2.81160 R11 2.08092 -0.00957 0.00000 -0.01724 -0.01724 2.06368 R12 2.07553 -0.01324 0.00000 -0.01305 -0.01305 2.06248 R13 2.56880 0.07630 0.00000 0.02524 0.02548 2.59428 R14 2.80887 0.01446 0.00000 0.00213 0.00175 2.81062 R15 2.06308 -0.01372 0.00000 -0.01248 -0.01248 2.05061 R16 2.77651 0.07489 0.00000 0.02484 0.02524 2.80175 R17 2.07581 -0.01221 0.00000 -0.01052 -0.01052 2.06529 R18 2.08884 -0.00766 0.00000 -0.00934 -0.00934 2.07951 R19 2.89011 0.00368 0.00000 0.00448 0.00417 2.89427 R20 2.07526 -0.01231 0.00000 -0.01145 -0.01145 2.06381 R21 2.08411 -0.00703 0.00000 -0.00827 -0.00827 2.07584 R22 2.52800 0.08221 0.00000 0.04114 0.04122 2.56923 R23 2.42801 -0.14402 0.00000 -0.18493 -0.18493 2.24309 R24 2.70048 0.02787 0.00000 -0.00211 -0.00254 2.69794 R25 2.26237 0.00131 0.00000 0.07690 0.07690 2.33926 A1 2.05165 0.01305 0.00000 0.00595 0.00580 2.05744 A2 1.81090 0.02769 0.00000 0.05550 0.05407 1.86497 A3 1.93680 -0.00355 0.00000 0.02326 0.02120 1.95800 A4 1.70991 -0.00117 0.00000 0.01131 0.01163 1.72154 A5 2.02068 0.00300 0.00000 0.00086 0.00094 2.02163 A6 2.07622 -0.00365 0.00000 0.00368 0.00335 2.07957 A7 1.84936 -0.00498 0.00000 -0.02552 -0.02554 1.82382 A8 1.70810 0.00557 0.00000 0.00572 0.00557 1.71367 A9 2.01450 0.00079 0.00000 0.00052 0.00056 2.01506 A10 1.61148 0.00275 0.00000 -0.02119 -0.02081 1.59067 A11 2.04756 0.00818 0.00000 0.00985 0.00941 2.05696 A12 2.13626 -0.00564 0.00000 0.02016 0.01959 2.15585 A13 1.92455 -0.01347 0.00000 -0.00358 -0.00361 1.92094 A14 1.60871 0.01064 0.00000 -0.02042 -0.02043 1.58828 A15 1.99806 -0.00319 0.00000 -0.00719 -0.00748 1.99057 A16 2.03118 0.00383 0.00000 0.01038 0.00972 2.04089 A17 1.93985 -0.00568 0.00000 0.03335 0.03031 1.97016 A18 1.80783 0.03128 0.00000 0.06589 0.06383 1.87166 A19 1.82459 -0.00742 0.00000 -0.02026 -0.02065 1.80394 A20 1.98151 0.00940 0.00000 0.00991 0.00919 1.99070 A21 1.74386 0.01546 0.00000 -0.00330 -0.00248 1.74137 A22 1.96817 0.01166 0.00000 0.02694 0.02772 1.99589 A23 1.97828 0.00561 0.00000 0.01507 0.01515 1.99343 A24 1.95255 -0.03220 0.00000 -0.03074 -0.03130 1.92125 A25 1.77926 -0.02241 0.00000 -0.03211 -0.03240 1.74686 A26 1.84773 0.00276 0.00000 -0.02583 -0.02530 1.82243 A27 2.21499 -0.00298 0.00000 -0.00023 -0.00042 2.21456 A28 1.95891 0.00397 0.00000 0.01991 0.01909 1.97800 A29 1.64076 0.03412 0.00000 0.05271 0.05282 1.69358 A30 1.99129 -0.01189 0.00000 -0.00191 -0.00310 1.98819 A31 2.00552 -0.00739 0.00000 -0.00700 -0.00683 1.99869 A32 1.70106 0.01167 0.00000 0.01815 0.01863 1.71969 A33 2.00669 -0.00040 0.00000 -0.01168 -0.01259 1.99409 A34 1.86259 -0.00253 0.00000 -0.00441 -0.00452 1.85807 A35 1.96450 0.00528 0.00000 0.01295 0.01319 1.97770 A36 1.89512 -0.00640 0.00000 -0.00759 -0.00726 1.88785 A37 1.99387 -0.01089 0.00000 -0.01139 -0.01207 1.98179 A38 1.99972 -0.00233 0.00000 -0.00489 -0.00439 1.99534 A39 1.72698 0.01551 0.00000 0.01716 0.01710 1.74408 A40 1.95432 0.00682 0.00000 0.00775 0.00759 1.96191 A41 1.90108 -0.00441 0.00000 -0.00491 -0.00434 1.89674 A42 1.86702 -0.00376 0.00000 -0.00246 -0.00254 1.86448 A43 1.62080 0.04910 0.00000 0.04290 0.04239 1.66319 A44 2.42258 -0.02367 0.00000 -0.02086 -0.02083 2.40175 A45 2.23874 -0.02657 0.00000 -0.02309 -0.02289 2.21586 A46 1.85937 -0.00323 0.00000 -0.01462 -0.01589 1.84348 A47 1.98570 0.08879 0.00000 0.03457 0.03450 2.02020 A48 2.29417 -0.05633 0.00000 0.00555 0.00554 2.29972 A49 1.66441 0.00890 0.00000 0.03148 0.03131 1.69572 D1 -1.19099 0.00200 0.00000 -0.02001 -0.02003 -1.21103 D2 3.13596 0.00743 0.00000 0.00286 0.00265 3.13861 D3 0.61748 0.00683 0.00000 -0.00543 -0.00541 0.61206 D4 2.94702 -0.02322 0.00000 -0.09708 -0.09752 2.84951 D5 0.99079 -0.01779 0.00000 -0.07422 -0.07483 0.91596 D6 -1.52769 -0.01839 0.00000 -0.08251 -0.08289 -1.61059 D7 -0.04452 -0.00031 0.00000 0.00289 0.00327 -0.04124 D8 -2.10783 -0.03994 0.00000 -0.11711 -0.11710 -2.22493 D9 2.03515 0.04354 0.00000 0.10068 0.10092 2.13607 D10 -0.02816 0.00391 0.00000 -0.01932 -0.01946 -0.04762 D11 3.13136 -0.00039 0.00000 -0.02349 -0.02383 3.10753 D12 0.97936 -0.01536 0.00000 -0.04889 -0.04941 0.92996 D13 -1.10194 0.00916 0.00000 -0.01513 -0.01512 -1.11706 D14 -1.06117 0.00078 0.00000 -0.02622 -0.02645 -1.08762 D15 3.07002 -0.01419 0.00000 -0.05161 -0.05203 3.01799 D16 0.98871 0.01033 0.00000 -0.01785 -0.01774 0.97097 D17 1.02201 0.00232 0.00000 -0.03148 -0.03168 0.99033 D18 -1.12998 -0.01265 0.00000 -0.05688 -0.05726 -1.18724 D19 3.07190 0.01186 0.00000 -0.02312 -0.02297 3.04893 D20 -0.64437 -0.00023 0.00000 -0.02993 -0.03057 -0.67493 D21 -2.93221 0.00286 0.00000 -0.02517 -0.02553 -2.95774 D22 1.37198 -0.00070 0.00000 -0.03023 -0.03064 1.34135 D23 1.16514 0.00074 0.00000 -0.01216 -0.01250 1.15264 D24 -1.12271 0.00383 0.00000 -0.00741 -0.00747 -1.13017 D25 -3.10169 0.00027 0.00000 -0.01246 -0.01258 -3.11427 D26 3.11821 -0.00159 0.00000 -0.03830 -0.03873 3.07949 D27 0.83036 0.00150 0.00000 -0.03355 -0.03369 0.79667 D28 -1.14862 -0.00206 0.00000 -0.03860 -0.03880 -1.18742 D29 1.14859 0.01019 0.00000 0.00306 0.00261 1.15120 D30 -3.00043 0.02842 0.00000 0.10023 0.10075 -2.89968 D31 -3.13998 -0.00156 0.00000 -0.01075 -0.01126 3.13195 D32 -1.00581 0.01667 0.00000 0.08641 0.08688 -0.91893 D33 -0.49303 -0.00372 0.00000 0.03912 0.03929 -0.45374 D34 1.64114 0.01451 0.00000 0.13629 0.13743 1.77857 D35 -1.09473 0.00187 0.00000 -0.03522 -0.03517 -1.12989 D36 3.13712 0.00606 0.00000 -0.03348 -0.03383 3.10329 D37 0.72694 0.02698 0.00000 0.00743 0.00718 0.73412 D38 3.08871 -0.00480 0.00000 -0.03553 -0.03534 3.05337 D39 1.03737 -0.00062 0.00000 -0.03379 -0.03400 1.00337 D40 -1.37282 0.02030 0.00000 0.00712 0.00701 -1.36580 D41 1.04435 -0.00282 0.00000 -0.01799 -0.01775 1.02661 D42 -1.00699 0.00136 0.00000 -0.01625 -0.01640 -1.02339 D43 2.86601 0.02228 0.00000 0.02467 0.02460 2.89062 D44 2.76396 0.00053 0.00000 -0.08361 -0.08386 2.68010 D45 -1.55786 0.00164 0.00000 -0.08093 -0.08105 -1.63891 D46 0.44149 0.00075 0.00000 -0.08352 -0.08346 0.35803 D47 1.12082 -0.00906 0.00000 -0.04709 -0.04694 1.07388 D48 3.08219 -0.00795 0.00000 -0.04441 -0.04413 3.03805 D49 -1.20165 -0.00883 0.00000 -0.04700 -0.04654 -1.24819 D50 -0.85951 0.00140 0.00000 -0.03088 -0.03100 -0.89051 D51 1.10186 0.00251 0.00000 -0.02820 -0.02819 1.07367 D52 3.10121 0.00162 0.00000 -0.03079 -0.03060 3.07061 D53 0.05256 0.00499 0.00000 0.04656 0.04601 0.09856 D54 2.02225 -0.00217 0.00000 0.00768 0.00698 2.02922 D55 -2.20001 0.00277 0.00000 0.03785 0.03819 -2.16182 D56 -2.01863 -0.00053 0.00000 0.04634 0.04591 -1.97272 D57 -0.04894 -0.00769 0.00000 0.00746 0.00688 -0.04206 D58 2.01199 -0.00275 0.00000 0.03763 0.03810 2.05009 D59 2.01013 0.00965 0.00000 0.02901 0.02871 2.03884 D60 -2.30337 0.00249 0.00000 -0.00987 -0.01032 -2.31369 D61 -0.24244 0.00743 0.00000 0.02031 0.02090 -0.22155 D62 2.95317 -0.03252 0.00000 -0.06695 -0.06678 2.88639 D63 -0.13829 -0.00553 0.00000 -0.04195 -0.04157 -0.17987 D64 -1.39837 -0.03089 0.00000 -0.08660 -0.08653 -1.48489 D65 1.79336 -0.00390 0.00000 -0.06160 -0.06132 1.73204 D66 0.85075 -0.03812 0.00000 -0.06312 -0.06270 0.78805 D67 -2.24071 -0.01113 0.00000 -0.03813 -0.03749 -2.27820 D68 -2.30150 0.01463 0.00000 0.01512 0.01520 -2.28630 D69 1.32388 -0.00812 0.00000 -0.02401 -0.02389 1.29999 D70 -0.41330 0.01251 0.00000 0.01648 0.01642 -0.39688 D71 -3.07111 -0.01025 0.00000 -0.02266 -0.02267 -3.09378 D72 1.62080 0.03168 0.00000 0.06671 0.06663 1.68743 D73 -1.03701 0.00893 0.00000 0.02758 0.02754 -1.00947 D74 0.12503 -0.00004 0.00000 0.07150 0.07101 0.19604 D75 2.43479 -0.00718 0.00000 0.06106 0.06053 2.49531 D76 -1.78706 -0.01053 0.00000 0.05955 0.05917 -1.72789 D77 -2.21637 0.00597 0.00000 0.08048 0.08047 -2.13590 D78 0.09339 -0.00117 0.00000 0.07004 0.06999 0.16337 D79 2.15472 -0.00452 0.00000 0.06853 0.06863 2.22335 D80 2.00867 0.01009 0.00000 0.08308 0.08293 2.09159 D81 -1.96476 0.00295 0.00000 0.07264 0.07244 -1.89232 D82 0.09657 -0.00041 0.00000 0.07113 0.07108 0.16766 D83 -0.98617 0.01370 0.00000 0.02923 0.03105 -0.95512 D84 2.11337 -0.00919 0.00000 0.00803 0.00956 2.12293 D85 0.98163 -0.05842 0.00000 -0.06626 -0.06538 0.91625 D86 -2.76389 0.03275 0.00000 -0.00775 -0.00768 -2.77157 Item Value Threshold Converged? Maximum Force 0.144020 0.000450 NO RMS Force 0.023605 0.000300 NO Maximum Displacement 0.200022 0.001800 NO RMS Displacement 0.045711 0.001200 NO Predicted change in Energy=-8.841065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703517 -1.936725 0.048456 2 6 0 -1.318451 -2.136358 0.284365 3 6 0 -2.322162 0.413762 0.543566 4 6 0 -3.224745 -0.582471 0.160262 5 1 0 -3.238833 -2.639166 0.691489 6 1 0 -4.086285 -0.512823 0.827704 7 6 0 -0.553013 -1.153868 -1.449593 8 1 0 0.528661 -1.231837 -1.326747 9 6 0 -1.013042 0.128994 -1.614850 10 1 0 -0.229480 0.877410 -1.556343 11 1 0 -2.694679 1.435647 0.623113 12 1 0 -0.964622 -3.163304 0.194601 13 6 0 -1.100254 0.149271 1.350184 14 1 0 -0.291505 0.868300 1.197332 15 1 0 -1.515782 0.354892 2.348180 16 6 0 -0.629600 -1.307888 1.319856 17 1 0 0.459127 -1.393702 1.313440 18 1 0 -0.982843 -1.810642 2.230424 19 6 0 -1.112054 -2.037081 -2.507668 20 6 0 -1.570743 -0.052095 -2.976597 21 8 0 -0.878606 -1.171551 -3.529826 22 8 0 -1.661367 -3.087279 -2.573135 23 8 0 -2.050485 0.961706 -3.500443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419124 0.000000 3 C 2.432150 2.752768 0.000000 4 C 1.455398 2.462503 1.397875 0.000000 5 H 1.092465 2.026434 3.191009 2.124240 0.000000 6 H 2.132316 3.254533 2.012814 1.092054 2.293047 7 C 2.735267 2.134899 3.091931 3.171164 3.742189 8 H 3.582600 2.612597 3.785929 4.089123 4.499763 9 C 3.145073 2.971887 2.540403 2.923839 4.235098 10 H 4.076222 3.695519 3.000650 3.748279 5.145412 11 H 3.420994 3.842912 1.090571 2.137288 4.111555 12 H 2.132982 1.089895 3.841887 3.430748 2.386138 13 C 2.935358 2.531340 1.487833 2.542601 3.575302 14 H 3.873742 3.303952 2.181189 3.432804 4.609223 15 H 3.457015 3.241080 1.977460 2.930220 3.831177 16 C 2.512573 1.494363 2.536034 2.933541 2.995871 17 H 3.449257 2.184106 3.405173 3.944468 3.951318 18 H 2.781654 2.001466 3.096327 3.289391 2.853816 19 C 3.012739 2.801411 4.096465 3.700974 3.888484 20 C 3.739779 3.878360 3.629490 3.585652 4.788561 21 O 4.088997 3.958835 4.603215 4.412271 5.054114 22 O 3.046735 3.031031 4.733684 4.023640 3.653352 23 O 4.628394 4.945569 4.089995 4.142962 5.652499 6 7 8 9 10 6 H 0.000000 7 C 4.252180 0.000000 8 H 5.143575 1.091416 0.000000 9 C 3.977791 1.372833 2.076466 0.000000 10 H 4.742507 2.059650 2.253090 1.085135 0.000000 11 H 2.403114 3.948219 4.615988 3.089292 3.337493 12 H 4.143748 2.628807 2.876623 3.757084 4.464706 13 C 3.102859 3.136303 3.424439 2.966386 3.120309 14 H 4.055179 3.341221 3.384409 2.995924 2.754388 15 H 3.110026 4.198376 4.494724 4.001173 4.144019 16 C 3.580923 2.774785 2.889959 3.290008 3.634300 17 H 4.655390 2.952338 2.646059 3.613969 3.723947 18 H 3.644627 3.762795 3.908085 4.306882 4.704549 19 C 4.721665 1.487318 2.175991 2.344954 3.190331 20 C 4.583986 2.140425 2.919125 1.482625 2.163350 21 O 5.450798 2.105634 2.614879 2.318754 2.917917 22 O 4.906502 2.495771 3.129276 3.418047 4.336233 23 O 5.005155 3.305157 4.023503 2.307630 2.665087 11 12 13 14 15 11 H 0.000000 12 H 4.932248 0.000000 13 C 2.173841 3.510972 0.000000 14 H 2.535125 4.208608 1.092905 0.000000 15 H 2.352379 4.161657 1.100427 1.756956 0.000000 16 C 3.503853 2.195679 1.531583 2.205700 2.146533 17 H 4.292815 2.531868 2.194034 2.386122 2.833466 18 H 4.006523 2.444299 2.151713 2.953296 2.233256 19 C 4.936227 2.931275 4.434332 4.779285 5.428056 20 C 4.053950 4.483693 4.356941 4.461531 5.340590 21 O 5.229006 4.224433 5.060454 5.181862 6.106306 22 O 5.633879 2.855100 5.116888 5.633786 6.007419 23 O 4.200395 5.643417 5.009149 5.017153 5.904280 16 17 18 19 20 16 C 0.000000 17 H 1.092123 0.000000 18 H 1.098488 1.758970 0.000000 19 C 3.926121 4.181318 4.745259 0.000000 20 C 4.574087 4.932008 5.527312 2.090565 0.000000 21 O 4.857984 5.029524 5.796532 1.359577 1.427690 22 O 4.402971 4.740271 5.016411 1.186990 3.063223 23 O 5.514096 5.917734 6.455123 3.295297 1.237885 21 22 23 21 O 0.000000 22 O 2.279909 0.000000 23 O 2.434121 4.172001 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 1.165120 -0.881650 1.247725 2 6 0 1.300773 -1.289738 -0.104672 3 6 0 1.675981 1.371941 0.488975 4 6 0 1.337783 0.530848 1.553043 5 1 0 1.830602 -1.515667 1.838179 6 1 0 2.064483 0.707530 2.348826 7 6 0 -0.463593 -0.381585 -0.892114 8 1 0 -0.417445 -0.621476 -1.955839 9 6 0 -0.572841 0.959227 -0.618326 10 1 0 -0.554937 1.582109 -1.506705 11 1 0 1.800020 2.434852 0.699166 12 1 0 1.167743 -2.354609 -0.294999 13 6 0 2.390978 0.907463 -0.730323 14 1 0 2.195778 1.503616 -1.625276 15 1 0 3.418995 1.143458 -0.416590 16 6 0 2.301186 -0.601654 -0.975782 17 1 0 2.217772 -0.846650 -2.036796 18 1 0 3.224591 -1.072696 -0.612298 19 6 0 -1.496538 -1.142264 -0.139449 20 6 0 -1.895790 0.901200 0.048468 21 8 0 -2.516240 -0.291724 -0.431401 22 8 0 -1.543191 -2.097812 0.563188 23 8 0 -2.366312 1.989136 0.405346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3229329 0.7332679 0.6029722 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.7267266192 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= 4.57D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.018630 0.001211 -0.009157 Ang= 2.38 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) = -605.350294819 A.U. after 17 cycles NFock= 17 Conv=0.52D-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 -0.002225817 0.053934919 0.083848010 2 6 0.017702225 0.006411467 -0.079038877 3 6 0.003134503 0.023479286 -0.061258096 4 6 0.035041209 -0.059292151 0.060969876 5 1 -0.019823028 -0.015372532 -0.044172084 6 1 -0.023070466 0.004179842 -0.040441946 7 6 0.032274595 -0.069716095 0.101001178 8 1 -0.011853513 -0.015184774 0.010638357 9 6 -0.002349624 -0.025522597 0.018752713 10 1 -0.020726252 0.008073706 0.003105902 11 1 0.003317834 -0.009660869 -0.001430237 12 1 -0.002933379 0.009332657 0.003658021 13 6 0.005833950 0.007067476 0.017409718 14 1 -0.007969584 -0.004618116 -0.003260455 15 1 0.012518188 -0.000047496 -0.000605463 16 6 0.001555984 -0.006087785 0.023091931 17 1 -0.008324693 0.000081528 -0.005214180 18 1 0.010032072 0.009239491 0.003071766 19 6 0.016811199 -0.025609645 0.028653478 20 6 0.002752292 0.175691216 -0.026189192 21 8 -0.061846849 0.019829208 -0.075483714 22 8 0.011033704 0.000086596 -0.001246469 23 8 0.009115450 -0.086295330 -0.015860236 ------------------------------------------------------------------- Cartesian Forces: Max 0.175691216 RMS 0.039018316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069632384 RMS 0.016919353 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12673 -0.03522 -0.01940 0.00297 0.00817 Eigenvalues --- 0.01171 0.01282 0.01450 0.01570 0.02216 Eigenvalues --- 0.02546 0.02946 0.03076 0.03248 0.03768 Eigenvalues --- 0.04026 0.04337 0.04577 0.04787 0.05163 Eigenvalues --- 0.05341 0.05532 0.05933 0.06124 0.07298 Eigenvalues --- 0.07499 0.07947 0.08718 0.09276 0.09670 Eigenvalues --- 0.10427 0.10639 0.10840 0.13647 0.13781 Eigenvalues --- 0.14604 0.16408 0.17854 0.18533 0.20749 Eigenvalues --- 0.22889 0.25841 0.27375 0.28329 0.28863 Eigenvalues --- 0.29251 0.29373 0.29589 0.29623 0.29801 Eigenvalues --- 0.29881 0.29900 0.30343 0.30665 0.33584 Eigenvalues --- 0.34960 0.37003 0.41704 0.43929 0.47091 Eigenvalues --- 0.59378 0.68466 0.77264 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D33 1 -0.53475 -0.47139 -0.22861 -0.17005 -0.16746 D46 D6 R1 D45 D3 1 0.16716 0.15100 0.13944 0.13216 0.12888 RFO step: Lambda0=1.512179808D-02 Lambda=-1.50354297D-01. 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)= 0.05969860 RMS(Int)= 0.00412979 Iteration 2 RMS(Cart)= 0.00386258 RMS(Int)= 0.00133530 Iteration 3 RMS(Cart)= 0.00000873 RMS(Int)= 0.00133527 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68176 0.00554 0.00000 -0.01439 -0.01433 2.66743 R2 2.75030 -0.03730 0.00000 -0.06566 -0.06520 2.68510 R3 2.06446 -0.00640 0.00000 -0.01643 -0.01643 2.04803 R4 4.03437 -0.03845 0.00000 -0.01218 -0.01217 4.02220 R5 2.05960 -0.01005 0.00000 -0.01279 -0.01279 2.04681 R6 2.82394 0.01649 0.00000 0.01947 0.01966 2.84360 R7 2.64160 0.00609 0.00000 -0.01514 -0.01477 2.62683 R8 4.80067 -0.02217 0.00000 -0.00058 -0.00100 4.79967 R9 2.06088 -0.01029 0.00000 -0.01328 -0.01328 2.04760 R10 2.81160 0.01935 0.00000 0.02513 0.02512 2.83671 R11 2.06368 -0.00625 0.00000 -0.01977 -0.01977 2.04391 R12 2.06248 -0.00947 0.00000 -0.01471 -0.01471 2.04777 R13 2.59428 0.05222 0.00000 0.02746 0.02731 2.62159 R14 2.81062 0.01593 0.00000 0.01134 0.01152 2.82215 R15 2.05061 -0.00923 0.00000 -0.01003 -0.01003 2.04057 R16 2.80175 0.05061 0.00000 0.03028 0.03033 2.83209 R17 2.06529 -0.00848 0.00000 -0.00931 -0.00931 2.05598 R18 2.07951 -0.00528 0.00000 -0.01072 -0.01072 2.06879 R19 2.89427 0.00379 0.00000 0.01151 0.01173 2.90601 R20 2.06381 -0.00827 0.00000 -0.01061 -0.01061 2.05320 R21 2.07584 -0.00491 0.00000 -0.00813 -0.00813 2.06772 R22 2.56923 0.06558 0.00000 0.03806 0.03773 2.60695 R23 2.24309 -0.00511 0.00000 0.11077 0.11077 2.35386 R24 2.69794 0.00995 0.00000 -0.01923 -0.01959 2.67836 R25 2.33926 -0.06749 0.00000 -0.07872 -0.07872 2.26055 A1 2.05744 0.00925 0.00000 0.00868 0.00894 2.06638 A2 1.86497 0.02240 0.00000 0.07011 0.06619 1.93116 A3 1.95800 -0.00210 0.00000 0.03922 0.03444 1.99243 A4 1.72154 0.00013 0.00000 0.01167 0.01273 1.73427 A5 2.02163 0.00206 0.00000 0.00353 0.00316 2.02478 A6 2.07957 -0.00306 0.00000 -0.00198 -0.00233 2.07724 A7 1.82382 -0.00356 0.00000 -0.02485 -0.02507 1.79875 A8 1.71367 0.00290 0.00000 -0.00219 -0.00269 1.71098 A9 2.01506 0.00118 0.00000 0.00723 0.00765 2.02271 A10 1.59067 0.00211 0.00000 -0.01232 -0.01159 1.57908 A11 2.05696 0.00642 0.00000 0.01129 0.01037 2.06733 A12 2.15585 -0.00499 0.00000 0.00722 0.00712 2.16297 A13 1.92094 -0.00992 0.00000 -0.00762 -0.00765 1.91328 A14 1.58828 0.00677 0.00000 -0.02010 -0.02079 1.56749 A15 1.99057 -0.00160 0.00000 -0.00127 -0.00115 1.98942 A16 2.04089 0.00343 0.00000 0.01678 0.01563 2.05652 A17 1.97016 -0.00409 0.00000 0.04649 0.03909 2.00925 A18 1.87166 0.02470 0.00000 0.08613 0.08066 1.95233 A19 1.80394 -0.00642 0.00000 -0.00715 -0.00710 1.79684 A20 1.99070 0.00752 0.00000 -0.01728 -0.01875 1.97195 A21 1.74137 0.01038 0.00000 -0.01532 -0.01480 1.72657 A22 1.99589 0.00840 0.00000 0.03696 0.03776 2.03365 A23 1.99343 0.00584 0.00000 0.02399 0.02420 2.01764 A24 1.92125 -0.02361 0.00000 -0.02754 -0.02890 1.89235 A25 1.74686 -0.01505 0.00000 0.00148 0.00136 1.74822 A26 1.82243 0.00042 0.00000 -0.02706 -0.02765 1.79478 A27 2.21456 -0.00224 0.00000 -0.03110 -0.03202 2.18255 A28 1.97800 0.00432 0.00000 0.02794 0.02803 2.00602 A29 1.69358 0.02428 0.00000 0.05000 0.05035 1.74393 A30 1.98819 -0.00918 0.00000 -0.00263 -0.00496 1.98323 A31 1.99869 -0.00614 0.00000 -0.01338 -0.01318 1.98551 A32 1.71969 0.00974 0.00000 0.03315 0.03364 1.75333 A33 1.99409 -0.00027 0.00000 -0.01478 -0.01579 1.97831 A34 1.85807 -0.00185 0.00000 -0.00363 -0.00368 1.85438 A35 1.97770 0.00344 0.00000 0.00838 0.00829 1.98598 A36 1.88785 -0.00435 0.00000 -0.00523 -0.00468 1.88317 A37 1.98179 -0.00771 0.00000 -0.01197 -0.01310 1.96869 A38 1.99534 -0.00245 0.00000 -0.00837 -0.00783 1.98751 A39 1.74408 0.01222 0.00000 0.02344 0.02361 1.76770 A40 1.96191 0.00440 0.00000 0.00595 0.00595 1.96786 A41 1.89674 -0.00292 0.00000 -0.00455 -0.00396 1.89278 A42 1.86448 -0.00258 0.00000 -0.00193 -0.00205 1.86243 A43 1.66319 0.03398 0.00000 0.05476 0.05197 1.71516 A44 2.40175 -0.01679 0.00000 -0.02877 -0.02782 2.37393 A45 2.21586 -0.01856 0.00000 -0.02839 -0.02714 2.18872 A46 1.84348 0.00258 0.00000 0.00208 -0.00154 1.84194 A47 2.02020 0.06963 0.00000 0.12062 0.12210 2.14230 A48 2.29972 -0.05101 0.00000 -0.07812 -0.08087 2.21884 A49 1.69572 0.00687 0.00000 0.04451 0.04384 1.73956 D1 -1.21103 0.00325 0.00000 -0.01132 -0.01104 -1.22207 D2 3.13861 0.00661 0.00000 0.00967 0.00973 -3.13484 D3 0.61206 0.00584 0.00000 -0.00733 -0.00710 0.60496 D4 2.84951 -0.02120 0.00000 -0.13501 -0.13580 2.71371 D5 0.91596 -0.01784 0.00000 -0.11402 -0.11503 0.80094 D6 -1.61059 -0.01861 0.00000 -0.13102 -0.13186 -1.74244 D7 -0.04124 -0.00051 0.00000 0.01698 0.01745 -0.02379 D8 -2.22493 -0.03486 0.00000 -0.16279 -0.16280 -2.38774 D9 2.13607 0.03740 0.00000 0.16060 0.16114 2.29721 D10 -0.04762 0.00305 0.00000 -0.01917 -0.01911 -0.06673 D11 3.10753 -0.00091 0.00000 -0.03014 -0.03000 3.07753 D12 0.92996 -0.01136 0.00000 -0.06086 -0.06075 0.86920 D13 -1.11706 0.00705 0.00000 -0.01213 -0.01149 -1.12855 D14 -1.08762 0.00021 0.00000 -0.02984 -0.02992 -1.11754 D15 3.01799 -0.01023 0.00000 -0.06056 -0.06067 2.95732 D16 0.97097 0.00818 0.00000 -0.01183 -0.01141 0.95956 D17 0.99033 0.00148 0.00000 -0.03054 -0.03018 0.96015 D18 -1.18724 -0.00896 0.00000 -0.06125 -0.06094 -1.24818 D19 3.04893 0.00944 0.00000 -0.01252 -0.01168 3.03725 D20 -0.67493 -0.00104 0.00000 -0.03718 -0.03795 -0.71288 D21 -2.95774 0.00240 0.00000 -0.02615 -0.02667 -2.98442 D22 1.34135 -0.00061 0.00000 -0.03401 -0.03463 1.30671 D23 1.15264 0.00000 0.00000 -0.02531 -0.02524 1.12739 D24 -1.13017 0.00343 0.00000 -0.01427 -0.01397 -1.14414 D25 -3.11427 0.00042 0.00000 -0.02214 -0.02193 -3.13620 D26 3.07949 -0.00211 0.00000 -0.05288 -0.05325 3.02624 D27 0.79667 0.00132 0.00000 -0.04184 -0.04197 0.75470 D28 -1.18742 -0.00169 0.00000 -0.04971 -0.04993 -1.23736 D29 1.15120 0.00609 0.00000 -0.00749 -0.00832 1.14288 D30 -2.89968 0.02506 0.00000 0.14577 0.14711 -2.75257 D31 3.13195 -0.00256 0.00000 -0.02069 -0.02149 3.11046 D32 -0.91893 0.01641 0.00000 0.13256 0.13394 -0.78499 D33 -0.45374 -0.00323 0.00000 0.02451 0.02424 -0.42950 D34 1.77857 0.01574 0.00000 0.17776 0.17967 1.95823 D35 -1.12989 0.00327 0.00000 -0.03004 -0.03059 -1.16049 D36 3.10329 0.00419 0.00000 -0.05189 -0.05223 3.05107 D37 0.73412 0.02170 0.00000 0.02420 0.02266 0.75678 D38 3.05337 -0.00230 0.00000 -0.03519 -0.03517 3.01820 D39 1.00337 -0.00138 0.00000 -0.05704 -0.05680 0.94657 D40 -1.36580 0.01613 0.00000 0.01905 0.01809 -1.34771 D41 1.02661 -0.00141 0.00000 -0.02395 -0.02413 1.00248 D42 -1.02339 -0.00049 0.00000 -0.04579 -0.04576 -1.06915 D43 2.89062 0.01702 0.00000 0.03030 0.02913 2.91975 D44 2.68010 -0.00045 0.00000 -0.09605 -0.09592 2.58419 D45 -1.63891 0.00067 0.00000 -0.08651 -0.08633 -1.72524 D46 0.35803 0.00102 0.00000 -0.07935 -0.07895 0.27908 D47 1.07388 -0.00727 0.00000 -0.06822 -0.06824 1.00564 D48 3.03805 -0.00615 0.00000 -0.05868 -0.05866 2.97940 D49 -1.24819 -0.00580 0.00000 -0.05153 -0.05128 -1.29947 D50 -0.89051 0.00079 0.00000 -0.04961 -0.04947 -0.93998 D51 1.07367 0.00191 0.00000 -0.04007 -0.03989 1.03378 D52 3.07061 0.00226 0.00000 -0.03291 -0.03251 3.03810 D53 0.09856 0.00339 0.00000 0.05271 0.05234 0.15090 D54 2.02922 -0.00256 0.00000 0.03237 0.03115 2.06037 D55 -2.16182 0.00231 0.00000 0.06863 0.06849 -2.09333 D56 -1.97272 -0.00012 0.00000 0.04743 0.04791 -1.92481 D57 -0.04206 -0.00607 0.00000 0.02708 0.02671 -0.01535 D58 2.05009 -0.00120 0.00000 0.06335 0.06406 2.11415 D59 2.03884 0.00578 0.00000 0.00698 0.00745 2.04628 D60 -2.31369 -0.00017 0.00000 -0.01336 -0.01375 -2.32744 D61 -0.22155 0.00470 0.00000 0.02290 0.02360 -0.19795 D62 2.88639 -0.02595 0.00000 -0.12513 -0.12451 2.76188 D63 -0.17987 -0.00433 0.00000 -0.08733 -0.08696 -0.26683 D64 -1.48489 -0.02574 0.00000 -0.13338 -0.13268 -1.61757 D65 1.73204 -0.00412 0.00000 -0.09558 -0.09513 1.63691 D66 0.78805 -0.03023 0.00000 -0.08602 -0.08505 0.70301 D67 -2.27820 -0.00862 0.00000 -0.04822 -0.04750 -2.32570 D68 -2.28630 0.01078 0.00000 0.00191 0.00385 -2.28245 D69 1.29999 -0.00741 0.00000 -0.04599 -0.04758 1.25241 D70 -0.39688 0.01045 0.00000 0.03365 0.03380 -0.36308 D71 -3.09378 -0.00774 0.00000 -0.01425 -0.01763 -3.11141 D72 1.68743 0.02593 0.00000 0.09402 0.09514 1.78257 D73 -1.00947 0.00774 0.00000 0.04612 0.04371 -0.96576 D74 0.19604 -0.00027 0.00000 0.07479 0.07442 0.27047 D75 2.49531 -0.00687 0.00000 0.05712 0.05662 2.55194 D76 -1.72789 -0.00930 0.00000 0.05537 0.05509 -1.67280 D77 -2.13590 0.00566 0.00000 0.10135 0.10148 -2.03441 D78 0.16337 -0.00093 0.00000 0.08369 0.08369 0.24706 D79 2.22335 -0.00337 0.00000 0.08194 0.08215 2.30550 D80 2.09159 0.00878 0.00000 0.10430 0.10423 2.19582 D81 -1.89232 0.00218 0.00000 0.08664 0.08643 -1.80589 D82 0.16766 -0.00025 0.00000 0.08488 0.08489 0.25255 D83 -0.95512 0.01728 0.00000 0.06583 0.06758 -0.88754 D84 2.12293 -0.00122 0.00000 0.03332 0.03500 2.15793 D85 0.91625 -0.04391 0.00000 -0.09661 -0.09451 0.82174 D86 -2.77157 0.02740 0.00000 0.04228 0.03554 -2.73604 Item Value Threshold Converged? Maximum Force 0.069632 0.000450 NO RMS Force 0.016919 0.000300 NO Maximum Displacement 0.300144 0.001800 NO RMS Displacement 0.059747 0.001200 NO Predicted change in Energy=-9.051378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696438 -1.904501 0.043184 2 6 0 -1.324285 -2.130347 0.285342 3 6 0 -2.308707 0.412103 0.570812 4 6 0 -3.197654 -0.581814 0.178173 5 1 0 -3.300257 -2.659735 0.532660 6 1 0 -4.145694 -0.500265 0.692382 7 6 0 -0.505798 -1.145504 -1.414802 8 1 0 0.562400 -1.226741 -1.251660 9 6 0 -1.009471 0.134652 -1.593897 10 1 0 -0.275724 0.924784 -1.536196 11 1 0 -2.673373 1.429476 0.648499 12 1 0 -0.982421 -3.151050 0.165101 13 6 0 -1.053261 0.152571 1.351757 14 1 0 -0.243608 0.842024 1.121939 15 1 0 -1.392103 0.403854 2.361970 16 6 0 -0.628764 -1.325469 1.349648 17 1 0 0.450184 -1.452760 1.362589 18 1 0 -1.012118 -1.797123 2.259499 19 6 0 -1.064161 -2.026223 -2.483847 20 6 0 -1.623240 -0.017141 -2.952675 21 8 0 -0.981295 -1.137987 -3.536131 22 8 0 -1.587823 -3.155376 -2.532147 23 8 0 -2.160669 0.885761 -3.524432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411543 0.000000 3 C 2.407360 2.741284 0.000000 4 C 1.420893 2.432889 1.390059 0.000000 5 H 1.083773 2.060554 3.228130 2.110437 0.000000 6 H 2.119830 3.283778 2.054682 1.081592 2.324562 7 C 2.738741 2.128457 3.101497 3.178270 3.727533 8 H 3.571555 2.595855 3.774979 4.074108 4.489698 9 C 3.111918 2.959877 2.539874 2.905460 4.192677 10 H 4.044645 3.708276 2.972431 3.707637 5.126085 11 H 3.388560 3.824169 1.083543 2.131048 4.138605 12 H 2.122876 1.083126 3.823571 3.392402 2.397676 13 C 2.940058 2.534248 1.501125 2.552458 3.691745 14 H 3.837120 3.271506 2.180185 3.412389 4.685368 15 H 3.522295 3.277066 2.012083 3.000088 4.046357 16 C 2.513445 1.504768 2.539281 2.919686 3.095902 17 H 3.441822 2.183650 3.422880 3.932952 4.026336 18 H 2.785771 2.026273 3.068141 3.253530 2.993602 19 C 3.010818 2.783328 4.101862 3.704653 3.807988 20 C 3.699872 3.878115 3.615118 3.549626 4.684363 21 O 4.042370 3.963089 4.586042 4.360920 4.924262 22 O 3.070187 3.009715 4.782775 4.069473 3.545579 23 O 4.560755 4.930601 4.125202 4.115628 5.507195 6 7 8 9 10 6 H 0.000000 7 C 4.255044 0.000000 8 H 5.145213 1.083634 0.000000 9 C 3.932694 1.387286 2.107438 0.000000 10 H 4.687643 2.086568 2.326472 1.079826 0.000000 11 H 2.427664 3.947926 4.597425 3.077902 3.282732 12 H 4.160646 2.597205 2.845461 3.727015 4.472835 13 C 3.228639 3.104604 3.360155 2.946033 3.088875 14 H 4.148799 3.233275 3.250140 2.909070 2.659617 15 H 3.344730 4.177327 4.420096 3.983436 4.088199 16 C 3.671751 2.773030 2.862765 3.307771 3.676462 17 H 4.741152 2.953338 2.626399 3.659409 3.818719 18 H 3.735906 3.765828 3.890075 4.310502 4.728463 19 C 4.681113 1.493416 2.191611 2.337602 3.198143 20 C 4.458994 2.210641 3.022186 1.498677 2.170123 21 O 5.319815 2.173980 2.758564 2.322214 2.958478 22 O 4.897949 2.541421 3.159547 3.469739 4.400140 23 O 4.862397 3.363803 4.128348 2.369892 2.740004 11 12 13 14 15 11 H 0.000000 12 H 4.906548 0.000000 13 C 2.179409 3.510994 0.000000 14 H 2.544210 4.172052 1.087979 0.000000 15 H 2.372665 4.198978 1.094755 1.746056 0.000000 16 C 3.501679 2.204761 1.537792 2.213192 2.144304 17 H 4.309736 2.523990 2.199444 2.409417 2.799965 18 H 3.970647 2.494094 2.151046 2.974853 2.235887 19 C 4.933863 2.879034 4.411249 4.679940 5.430908 20 C 4.020440 4.466829 4.345321 4.386802 5.336302 21 O 5.192891 4.213257 5.055904 5.114904 6.110125 22 O 5.684699 2.764358 5.129618 5.580185 6.054652 23 O 4.239321 5.594350 5.053824 5.026510 5.955892 16 17 18 19 20 16 C 0.000000 17 H 1.086508 0.000000 18 H 1.094188 1.749675 0.000000 19 C 3.921264 4.173388 4.749160 0.000000 20 C 4.605507 4.998159 5.541532 2.137471 0.000000 21 O 4.902067 5.113283 5.833073 1.379541 1.417325 22 O 4.397350 4.713952 5.013598 1.245608 3.166484 23 O 5.567129 6.014001 6.478495 3.280975 1.196230 21 22 23 21 O 0.000000 22 O 2.333606 0.000000 23 O 2.342353 4.200425 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 1.121545 -0.804387 1.286635 2 6 0 1.295506 -1.279571 -0.031087 3 6 0 1.678899 1.388936 0.465617 4 6 0 1.306992 0.582309 1.534870 5 1 0 1.622468 -1.452834 1.995969 6 1 0 1.865897 0.817755 2.430433 7 6 0 -0.419641 -0.408999 -0.942517 8 1 0 -0.307587 -0.685183 -1.984356 9 6 0 -0.548649 0.945355 -0.671143 10 1 0 -0.508351 1.589066 -1.537189 11 1 0 1.794470 2.452556 0.637146 12 1 0 1.138415 -2.341149 -0.177838 13 6 0 2.395630 0.886056 -0.753720 14 1 0 2.143185 1.425422 -1.664245 15 1 0 3.425389 1.164864 -0.508056 16 6 0 2.343190 -0.643471 -0.904048 17 1 0 2.303780 -0.962550 -1.941900 18 1 0 3.259707 -1.064700 -0.480006 19 6 0 -1.479953 -1.144142 -0.190457 20 6 0 -1.880590 0.945285 0.015854 21 8 0 -2.516207 -0.255266 -0.388472 22 8 0 -1.527599 -2.159186 0.529929 23 8 0 -2.408062 1.946017 0.404796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3146058 0.7331351 0.6020638 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 801.0848209453 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= 4.70D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.009238 0.006720 -0.001849 Ang= 1.33 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) = -605.420747460 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002933177 0.032545114 0.074423242 2 6 0.020692567 0.008699869 -0.064986886 3 6 0.009166214 0.020232670 -0.053305967 4 6 0.023303694 -0.043865480 0.054901409 5 1 -0.012895484 -0.012023911 -0.041049482 6 1 -0.016613798 0.006954946 -0.035881798 7 6 0.011237921 -0.047267666 0.068537830 8 1 -0.008167926 -0.011883479 0.009796608 9 6 0.000204925 -0.022462756 0.009439629 10 1 -0.016102996 0.007548542 0.005311460 11 1 0.001052937 -0.005707731 -0.000757585 12 1 -0.001698316 0.005143616 0.003778507 13 6 0.001611864 0.003331380 0.012763471 14 1 -0.004922581 -0.003458597 -0.003376608 15 1 0.008781871 0.000273661 -0.000033930 16 6 -0.004111029 -0.003698206 0.015386499 17 1 -0.004311778 0.001009565 -0.005262222 18 1 0.007285619 0.006207546 0.002902599 19 6 -0.019848591 -0.087296830 0.004466808 20 6 0.021517149 0.101541710 -0.004933881 21 8 -0.054120461 -0.008188727 -0.037108428 22 8 0.050008983 0.083303847 0.002176168 23 8 -0.009137606 -0.030939085 -0.017187442 ------------------------------------------------------------------- Cartesian Forces: Max 0.101541710 RMS 0.031123653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096623992 RMS 0.013276567 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 --- -0.12327 -0.02553 -0.00593 0.00301 0.00921 Eigenvalues --- 0.01164 0.01282 0.01452 0.01806 0.02397 Eigenvalues --- 0.02537 0.02937 0.03087 0.03291 0.03767 Eigenvalues --- 0.04089 0.04346 0.04676 0.04756 0.05183 Eigenvalues --- 0.05331 0.05552 0.05904 0.06373 0.07383 Eigenvalues --- 0.07439 0.07904 0.08664 0.09161 0.09663 Eigenvalues --- 0.10408 0.10579 0.10706 0.13502 0.13739 Eigenvalues --- 0.14621 0.16270 0.17728 0.18751 0.20458 Eigenvalues --- 0.22580 0.25652 0.27275 0.28307 0.28835 Eigenvalues --- 0.29222 0.29343 0.29577 0.29613 0.29791 Eigenvalues --- 0.29869 0.29894 0.30285 0.30626 0.33545 Eigenvalues --- 0.34966 0.36884 0.41615 0.44062 0.52113 Eigenvalues --- 0.59494 0.71303 0.77179 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D46 1 -0.52995 -0.50083 -0.24782 -0.16760 0.15329 R1 D34 D6 D3 R13 1 0.14280 -0.14269 0.13821 0.13415 0.12312 RFO step: Lambda0=1.637282553D-02 Lambda=-1.05266382D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.06264181 RMS(Int)= 0.00301794 Iteration 2 RMS(Cart)= 0.00306370 RMS(Int)= 0.00083717 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00083715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66743 0.00447 0.00000 -0.03923 -0.03933 2.62809 R2 2.68510 -0.02102 0.00000 0.02669 0.02667 2.71177 R3 2.04803 -0.00298 0.00000 -0.00662 -0.00662 2.04141 R4 4.02220 -0.03252 0.00000 0.12932 0.12940 4.15160 R5 2.04681 -0.00580 0.00000 -0.00457 -0.00457 2.04224 R6 2.84360 0.01020 0.00000 0.01328 0.01393 2.85753 R7 2.62683 0.00528 0.00000 -0.02048 -0.02040 2.60643 R8 4.79967 -0.02245 0.00000 -0.06198 -0.06249 4.73718 R9 2.04760 -0.00577 0.00000 -0.00486 -0.00486 2.04273 R10 2.83671 0.01135 0.00000 0.01869 0.01863 2.85535 R11 2.04391 -0.00197 0.00000 -0.00577 -0.00577 2.03814 R12 2.04777 -0.00569 0.00000 -0.00852 -0.00852 2.03925 R13 2.62159 0.03186 0.00000 -0.01471 -0.01572 2.60587 R14 2.82215 0.00919 0.00000 -0.00493 -0.00514 2.81700 R15 2.04057 -0.00513 0.00000 -0.00252 -0.00252 2.03806 R16 2.83209 0.02741 0.00000 0.04279 0.04263 2.87472 R17 2.05598 -0.00514 0.00000 -0.00313 -0.00313 2.05285 R18 2.06879 -0.00269 0.00000 -0.00766 -0.00766 2.06113 R19 2.90601 0.00241 0.00000 0.00645 0.00710 2.91311 R20 2.05320 -0.00446 0.00000 -0.00344 -0.00344 2.04976 R21 2.06772 -0.00281 0.00000 -0.00467 -0.00467 2.06304 R22 2.60695 0.02962 0.00000 0.03263 0.03337 2.64032 R23 2.35386 -0.09662 0.00000 -0.15076 -0.15076 2.20309 R24 2.67836 0.01272 0.00000 0.02829 0.02839 2.70675 R25 2.26055 -0.01103 0.00000 -0.08170 -0.08170 2.17885 A1 2.06638 0.00518 0.00000 0.00010 0.00001 2.06639 A2 1.93116 0.01586 0.00000 0.05065 0.04791 1.97907 A3 1.99243 -0.00055 0.00000 0.03381 0.03077 2.02321 A4 1.73427 0.00122 0.00000 -0.00445 -0.00374 1.73053 A5 2.02478 0.00109 0.00000 0.00389 0.00328 2.02806 A6 2.07724 -0.00292 0.00000 0.01285 0.01247 2.08971 A7 1.79875 -0.00245 0.00000 -0.00483 -0.00482 1.79393 A8 1.71098 0.00117 0.00000 -0.02946 -0.02979 1.68119 A9 2.02271 0.00178 0.00000 0.00604 0.00606 2.02878 A10 1.57908 0.00206 0.00000 0.00363 0.00439 1.58346 A11 2.06733 0.00450 0.00000 0.00018 -0.00059 2.06674 A12 2.16297 -0.00452 0.00000 0.01154 0.01143 2.17440 A13 1.91328 -0.00693 0.00000 -0.01494 -0.01466 1.89862 A14 1.56749 0.00386 0.00000 -0.01859 -0.01970 1.54779 A15 1.98942 -0.00008 0.00000 -0.00003 0.00033 1.98975 A16 2.05652 0.00241 0.00000 0.00174 0.00130 2.05782 A17 2.00925 -0.00250 0.00000 0.02906 0.02505 2.03430 A18 1.95233 0.01638 0.00000 0.05932 0.05625 2.00858 A19 1.79684 -0.00542 0.00000 -0.00778 -0.00698 1.78987 A20 1.97195 0.00571 0.00000 -0.04066 -0.04183 1.93011 A21 1.72657 0.00650 0.00000 -0.03330 -0.03250 1.69407 A22 2.03365 0.00548 0.00000 0.03931 0.03882 2.07247 A23 2.01764 0.00408 0.00000 0.02743 0.02656 2.04420 A24 1.89235 -0.01484 0.00000 -0.00132 -0.00342 1.88893 A25 1.74822 -0.00855 0.00000 0.03382 0.03451 1.78273 A26 1.79478 -0.00141 0.00000 -0.02792 -0.02936 1.76542 A27 2.18255 -0.00397 0.00000 -0.05949 -0.06123 2.12131 A28 2.00602 0.00400 0.00000 0.02315 0.02258 2.02860 A29 1.74393 0.01605 0.00000 0.04269 0.04451 1.78845 A30 1.98323 -0.00502 0.00000 0.00153 -0.00180 1.98143 A31 1.98551 -0.00494 0.00000 -0.01182 -0.01159 1.97393 A32 1.75333 0.00710 0.00000 0.02898 0.02928 1.78261 A33 1.97831 0.00072 0.00000 -0.01023 -0.01115 1.96716 A34 1.85438 -0.00090 0.00000 -0.00044 -0.00050 1.85388 A35 1.98598 0.00100 0.00000 0.00098 0.00082 1.98681 A36 1.88317 -0.00224 0.00000 -0.00258 -0.00208 1.88109 A37 1.96869 -0.00448 0.00000 -0.00324 -0.00360 1.96509 A38 1.98751 -0.00235 0.00000 -0.00017 -0.00001 1.98749 A39 1.76770 0.00882 0.00000 0.00749 0.00756 1.77526 A40 1.96786 0.00174 0.00000 0.00186 0.00186 1.96972 A41 1.89278 -0.00149 0.00000 -0.00507 -0.00485 1.88794 A42 1.86243 -0.00132 0.00000 -0.00055 -0.00061 1.86181 A43 1.71516 0.02338 0.00000 0.02574 0.02516 1.74031 A44 2.37393 -0.01246 0.00000 -0.01068 -0.01052 2.36342 A45 2.18872 -0.01227 0.00000 -0.01686 -0.01661 2.17211 A46 1.84194 -0.00046 0.00000 -0.03034 -0.03189 1.81005 A47 2.14230 0.04269 0.00000 0.04640 0.04632 2.18861 A48 2.21884 -0.02984 0.00000 0.00780 0.00775 2.22659 A49 1.73956 0.00602 0.00000 0.03147 0.03101 1.77057 D1 -1.22207 0.00408 0.00000 0.00277 0.00324 -1.21883 D2 -3.13484 0.00586 0.00000 0.00961 0.00989 -3.12495 D3 0.60496 0.00530 0.00000 -0.03087 -0.03065 0.57432 D4 2.71371 -0.01844 0.00000 -0.10701 -0.10730 2.60641 D5 0.80094 -0.01667 0.00000 -0.10017 -0.10065 0.70028 D6 -1.74244 -0.01723 0.00000 -0.14065 -0.14119 -1.88363 D7 -0.02379 -0.00060 0.00000 0.02669 0.02674 0.00294 D8 -2.38774 -0.02750 0.00000 -0.10910 -0.10906 -2.49679 D9 2.29721 0.02982 0.00000 0.14663 0.14689 2.44410 D10 -0.06673 0.00292 0.00000 0.01084 0.01109 -0.05564 D11 3.07753 -0.00042 0.00000 -0.01900 -0.01863 3.05890 D12 0.86920 -0.00687 0.00000 -0.03793 -0.03704 0.83216 D13 -1.12855 0.00456 0.00000 -0.00366 -0.00336 -1.13192 D14 -1.11754 0.00040 0.00000 -0.01797 -0.01797 -1.13551 D15 2.95732 -0.00604 0.00000 -0.03690 -0.03639 2.92093 D16 0.95956 0.00538 0.00000 -0.00263 -0.00271 0.95685 D17 0.96015 0.00199 0.00000 -0.02305 -0.02273 0.93743 D18 -1.24818 -0.00446 0.00000 -0.04199 -0.04114 -1.28931 D19 3.03725 0.00697 0.00000 -0.00772 -0.00746 3.02979 D20 -0.71288 -0.00225 0.00000 -0.01248 -0.01280 -0.72568 D21 -2.98442 0.00162 0.00000 -0.01196 -0.01209 -2.99651 D22 1.30671 -0.00093 0.00000 -0.01554 -0.01573 1.29098 D23 1.12739 -0.00097 0.00000 -0.03199 -0.03208 1.09532 D24 -1.14414 0.00290 0.00000 -0.03147 -0.03137 -1.17551 D25 -3.13620 0.00036 0.00000 -0.03505 -0.03501 3.11197 D26 3.02624 -0.00259 0.00000 -0.05220 -0.05243 2.97381 D27 0.75470 0.00128 0.00000 -0.05168 -0.05172 0.70298 D28 -1.23736 -0.00126 0.00000 -0.05526 -0.05536 -1.29272 D29 1.14288 0.00254 0.00000 0.00140 0.00038 1.14326 D30 -2.75257 0.02091 0.00000 0.12132 0.12160 -2.63097 D31 3.11046 -0.00323 0.00000 -0.01376 -0.01419 3.09627 D32 -0.78499 0.01514 0.00000 0.10616 0.10703 -0.67796 D33 -0.42950 -0.00345 0.00000 0.02126 0.02118 -0.40832 D34 1.95823 0.01492 0.00000 0.14118 0.14239 2.10063 D35 -1.16049 0.00358 0.00000 -0.03473 -0.03560 -1.19608 D36 3.05107 0.00279 0.00000 -0.06258 -0.06206 2.98900 D37 0.75678 0.01574 0.00000 0.02177 0.01991 0.77670 D38 3.01820 -0.00063 0.00000 -0.03316 -0.03357 2.98463 D39 0.94657 -0.00142 0.00000 -0.06101 -0.06004 0.88653 D40 -1.34771 0.01153 0.00000 0.02334 0.02194 -1.32578 D41 1.00248 -0.00091 0.00000 -0.02332 -0.02427 0.97821 D42 -1.06915 -0.00169 0.00000 -0.05117 -0.05074 -1.11990 D43 2.91975 0.01126 0.00000 0.03317 0.03123 2.95098 D44 2.58419 -0.00041 0.00000 -0.08252 -0.08249 2.50170 D45 -1.72524 0.00057 0.00000 -0.07147 -0.07141 -1.79665 D46 0.27908 0.00225 0.00000 -0.06233 -0.06203 0.21705 D47 1.00564 -0.00548 0.00000 -0.07441 -0.07426 0.93137 D48 2.97940 -0.00449 0.00000 -0.06336 -0.06318 2.91621 D49 -1.29947 -0.00282 0.00000 -0.05423 -0.05380 -1.35327 D50 -0.93998 0.00037 0.00000 -0.04899 -0.04882 -0.98880 D51 1.03378 0.00136 0.00000 -0.03794 -0.03774 0.99604 D52 3.03810 0.00304 0.00000 -0.02881 -0.02836 3.00974 D53 0.15090 0.00198 0.00000 0.04216 0.04181 0.19271 D54 2.06037 -0.00299 0.00000 0.03683 0.03579 2.09616 D55 -2.09333 0.00348 0.00000 0.07827 0.07721 -2.01612 D56 -1.92481 0.00055 0.00000 0.05551 0.05654 -1.86827 D57 -0.01535 -0.00442 0.00000 0.05017 0.05052 0.03518 D58 2.11415 0.00205 0.00000 0.09161 0.09194 2.20608 D59 2.04628 0.00426 0.00000 -0.01841 -0.01769 2.02859 D60 -2.32744 -0.00071 0.00000 -0.02374 -0.02371 -2.35115 D61 -0.19795 0.00576 0.00000 0.01770 0.01771 -0.18024 D62 2.76188 -0.01700 0.00000 -0.11303 -0.11327 2.64861 D63 -0.26683 -0.00297 0.00000 -0.09380 -0.09391 -0.36073 D64 -1.61757 -0.01828 0.00000 -0.13162 -0.13153 -1.74910 D65 1.63691 -0.00424 0.00000 -0.11240 -0.11216 1.52474 D66 0.70301 -0.02109 0.00000 -0.05201 -0.05186 0.65114 D67 -2.32570 -0.00705 0.00000 -0.03278 -0.03250 -2.35820 D68 -2.28245 0.00982 0.00000 -0.03039 -0.02871 -2.31116 D69 1.25241 -0.00963 0.00000 -0.08476 -0.08375 1.16866 D70 -0.36308 0.00996 0.00000 0.02188 0.02176 -0.34132 D71 -3.11141 -0.00948 0.00000 -0.03249 -0.03328 3.13850 D72 1.78257 0.02247 0.00000 0.07744 0.07795 1.86051 D73 -0.96576 0.00302 0.00000 0.02307 0.02291 -0.94285 D74 0.27047 -0.00037 0.00000 0.04883 0.04872 0.31919 D75 2.55194 -0.00622 0.00000 0.04733 0.04711 2.59905 D76 -1.67280 -0.00778 0.00000 0.04446 0.04431 -1.62849 D77 -2.03441 0.00519 0.00000 0.07527 0.07545 -1.95896 D78 0.24706 -0.00065 0.00000 0.07376 0.07385 0.32091 D79 2.30550 -0.00222 0.00000 0.07089 0.07105 2.37655 D80 2.19582 0.00722 0.00000 0.07696 0.07698 2.27280 D81 -1.80589 0.00137 0.00000 0.07546 0.07537 -1.73052 D82 0.25255 -0.00019 0.00000 0.07258 0.07257 0.32512 D83 -0.88754 0.01704 0.00000 0.04396 0.04453 -0.84301 D84 2.15793 0.00470 0.00000 0.02770 0.02816 2.18608 D85 0.82174 -0.03033 0.00000 -0.06286 -0.06220 0.75954 D86 -2.73604 0.01250 0.00000 0.00564 0.00571 -2.73032 Item Value Threshold Converged? Maximum Force 0.096624 0.000450 NO RMS Force 0.013277 0.000300 NO Maximum Displacement 0.268523 0.001800 NO RMS Displacement 0.062768 0.001200 NO Predicted change in Energy=-5.274302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691648 -1.911785 0.042841 2 6 0 -1.349653 -2.155733 0.314249 3 6 0 -2.289052 0.408253 0.561998 4 6 0 -3.181569 -0.569486 0.174943 5 1 0 -3.349624 -2.691682 0.397537 6 1 0 -4.180644 -0.457056 0.565399 7 6 0 -0.452724 -1.133029 -1.410890 8 1 0 0.604122 -1.215301 -1.208844 9 6 0 -1.001752 0.121897 -1.569889 10 1 0 -0.316447 0.952718 -1.512939 11 1 0 -2.638958 1.429212 0.622844 12 1 0 -1.015082 -3.175584 0.188158 13 6 0 -1.011987 0.149530 1.327008 14 1 0 -0.193933 0.795796 1.021685 15 1 0 -1.283347 0.458231 2.337303 16 6 0 -0.639892 -1.345649 1.375652 17 1 0 0.431305 -1.512274 1.411969 18 1 0 -1.054152 -1.769934 2.292283 19 6 0 -1.014569 -2.024767 -2.465073 20 6 0 -1.704243 0.005199 -2.914154 21 8 0 -1.072362 -1.122801 -3.530568 22 8 0 -1.445726 -3.107566 -2.493438 23 8 0 -2.302342 0.845001 -3.430308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390728 0.000000 3 C 2.411262 2.741875 0.000000 4 C 1.435006 2.427241 1.379264 0.000000 5 H 1.080269 2.072212 3.280466 2.140445 0.000000 6 H 2.146256 3.311056 2.080117 1.078539 2.390047 7 C 2.780751 2.196932 3.104825 3.206095 3.753910 8 H 3.593592 2.649804 3.760621 4.082082 4.515780 9 C 3.097178 2.976342 2.506807 2.876465 4.159266 10 H 4.033287 3.750813 2.914271 3.657181 5.111921 11 H 3.391378 3.822221 1.080969 2.118923 4.187789 12 H 2.104561 1.080709 3.821864 3.389039 2.393342 13 C 2.952857 2.540460 1.510984 2.559555 3.794858 14 H 3.811524 3.247719 2.179686 3.392188 4.744518 15 H 3.586760 3.306048 2.040993 3.055364 4.237233 16 C 2.511294 1.512142 2.541247 2.916205 3.179805 17 H 3.433214 2.188799 3.436746 3.933439 4.088460 18 H 2.785947 2.036855 3.043578 3.232662 3.115906 19 C 3.019104 2.802510 4.087426 3.712602 3.753904 20 C 3.659728 3.901019 3.547969 3.472070 4.576870 21 O 4.001729 3.990797 4.535809 4.299503 4.803886 22 O 3.068374 2.966197 4.733695 4.071272 3.486477 23 O 4.451313 4.892211 4.016146 3.971353 5.315761 6 7 8 9 10 6 H 0.000000 7 C 4.273178 0.000000 8 H 5.159153 1.079126 0.000000 9 C 3.872983 1.378968 2.120680 0.000000 10 H 4.608576 2.092684 2.374916 1.078494 0.000000 11 H 2.436822 3.934562 4.567942 3.032753 3.191030 12 H 4.189688 2.654286 2.901060 3.736882 4.519369 13 C 3.314872 3.074707 3.302290 2.897047 3.032192 14 H 4.203772 3.115247 3.107517 2.796957 2.542430 15 H 3.517346 4.155839 4.351828 3.931738 4.000472 16 C 3.739389 2.800903 2.871268 3.310717 3.705545 17 H 4.806271 2.982259 2.643241 3.689938 3.897487 18 H 3.805355 3.805372 3.913487 4.300947 4.736745 19 C 4.654622 1.490694 2.203067 2.325873 3.203022 20 C 4.295757 2.263110 3.118693 1.521236 2.187961 21 O 5.184745 2.208414 2.865233 2.323473 2.991658 22 O 4.884819 2.461049 3.071274 3.388139 4.326957 23 O 4.603156 3.378126 4.198484 2.382345 2.762551 11 12 13 14 15 11 H 0.000000 12 H 4.902048 0.000000 13 C 2.186428 3.514737 0.000000 14 H 2.557037 4.140159 1.086322 0.000000 15 H 2.391622 4.230296 1.090701 1.741156 0.000000 16 C 3.501834 2.213498 1.541552 2.215843 2.143080 17 H 4.324532 2.521181 2.202704 2.422897 2.771131 18 H 3.941215 2.530754 2.148924 2.989543 2.240374 19 C 4.909566 2.892060 4.371207 4.559222 5.412978 20 C 3.925794 4.496294 4.299710 4.289162 5.287740 21 O 5.120335 4.248073 5.021805 5.017536 6.080797 22 O 5.631817 2.716806 5.039108 5.399936 6.006441 23 O 4.108850 5.560164 4.978026 4.926261 5.869691 16 17 18 19 20 16 C 0.000000 17 H 1.084687 0.000000 18 H 1.091715 1.745831 0.000000 19 C 3.918258 4.169491 4.764340 0.000000 20 C 4.621695 5.057532 5.539016 2.190454 0.000000 21 O 4.930283 5.180867 5.858729 1.397199 1.432350 22 O 4.327075 4.617403 4.984547 1.165828 3.151688 23 O 5.537141 6.039637 6.414351 3.290229 1.152998 21 22 23 21 O 0.000000 22 O 2.270315 0.000000 23 O 2.322745 4.151421 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 1.089020 -0.720064 1.348592 2 6 0 1.318572 -1.287790 0.099946 3 6 0 1.635188 1.420967 0.383257 4 6 0 1.257122 0.697517 1.495037 5 1 0 1.449020 -1.325401 2.167706 6 1 0 1.677273 1.039477 2.427659 7 6 0 -0.413808 -0.473347 -0.978040 8 1 0 -0.242892 -0.813629 -1.987747 9 6 0 -0.536447 0.880469 -0.746321 10 1 0 -0.484939 1.519144 -1.613841 11 1 0 1.722799 2.494592 0.473518 12 1 0 1.166199 -2.355132 0.025802 13 6 0 2.359655 0.843306 -0.810280 14 1 0 2.042289 1.279139 -1.753372 15 1 0 3.382161 1.185261 -0.645422 16 6 0 2.372967 -0.698188 -0.809556 17 1 0 2.376437 -1.119964 -1.808875 18 1 0 3.293677 -1.030476 -0.326112 19 6 0 -1.466495 -1.178126 -0.192352 20 6 0 -1.862226 0.968168 -0.005525 21 8 0 -2.514802 -0.264804 -0.330407 22 8 0 -1.500755 -2.123397 0.489149 23 8 0 -2.347357 1.939391 0.382776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156160 0.7471095 0.6116479 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 804.7019300411 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= 4.68D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.022440 0.004228 -0.001867 Ang= 2.63 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) = -605.459075269 A.U. after 16 cycles NFock= 16 Conv=0.58D-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 -0.007627433 0.031256603 0.064930885 2 6 0.014528427 0.001265781 -0.041141739 3 6 0.004311374 0.014779675 -0.040734223 4 6 0.022298097 -0.041306163 0.051688636 5 1 -0.007621796 -0.008070172 -0.038730934 6 1 -0.010458040 0.007444673 -0.033743350 7 6 0.008465577 -0.019264383 0.040922394 8 1 -0.007264442 -0.009859788 0.012114959 9 6 0.009799938 -0.021276293 -0.004962581 10 1 -0.015644747 0.007062779 0.009097211 11 1 0.000243960 -0.003943884 0.000521241 12 1 -0.000241873 0.003646557 0.003837241 13 6 0.001043886 0.001741979 0.007826318 14 1 -0.003339769 -0.003378663 -0.002613515 15 1 0.005894430 0.000521614 0.000155229 16 6 -0.004611051 -0.000129155 0.007617250 17 1 -0.002736950 0.001364615 -0.005213091 18 1 0.005524880 0.004020418 0.002349348 19 6 0.021572869 0.038159576 0.002761293 20 6 0.070248922 0.009007567 0.043091816 21 8 -0.050853343 -0.001603279 -0.023695578 22 8 -0.003162458 -0.045268347 -0.004275154 23 8 -0.050370460 0.033828293 -0.051803656 ------------------------------------------------------------------- Cartesian Forces: Max 0.070248922 RMS 0.024363274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073958715 RMS 0.010690396 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 --- -0.13643 -0.05132 -0.01206 0.00294 0.00469 Eigenvalues --- 0.01170 0.01275 0.01496 0.01762 0.02097 Eigenvalues --- 0.02541 0.02930 0.03061 0.03170 0.03742 Eigenvalues --- 0.04043 0.04329 0.04516 0.04745 0.05175 Eigenvalues --- 0.05310 0.05527 0.05872 0.06353 0.07208 Eigenvalues --- 0.07403 0.07918 0.08606 0.09150 0.09660 Eigenvalues --- 0.10382 0.10451 0.10652 0.13387 0.13710 Eigenvalues --- 0.14741 0.16277 0.17728 0.18940 0.21045 Eigenvalues --- 0.22445 0.27080 0.28261 0.28804 0.29065 Eigenvalues --- 0.29305 0.29568 0.29592 0.29757 0.29845 Eigenvalues --- 0.29888 0.29970 0.30587 0.33502 0.34904 Eigenvalues --- 0.36789 0.37981 0.41573 0.43967 0.55490 Eigenvalues --- 0.61721 0.71253 0.77195 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D34 D6 1 0.48046 0.46443 0.21476 0.18834 -0.17705 D46 D33 R1 D45 D44 1 -0.16549 0.15967 -0.13763 -0.13719 -0.13368 RFO step: Lambda0=5.056131075D-06 Lambda=-1.26669947D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.03825397 RMS(Int)= 0.00153434 Iteration 2 RMS(Cart)= 0.00141850 RMS(Int)= 0.00065298 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00065297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62809 0.00326 0.00000 0.01881 0.01886 2.64696 R2 2.71177 -0.02198 0.00000 -0.07228 -0.07183 2.63994 R3 2.04141 -0.00225 0.00000 -0.00942 -0.00942 2.03199 R4 4.15160 -0.01868 0.00000 -0.16632 -0.16661 3.98499 R5 2.04224 -0.00396 0.00000 -0.00670 -0.00670 2.03555 R6 2.85753 0.00500 0.00000 0.00772 0.00757 2.86510 R7 2.60643 0.00098 0.00000 0.00764 0.00803 2.61446 R8 4.73718 -0.01544 0.00000 -0.05739 -0.05723 4.67994 R9 2.04273 -0.00377 0.00000 -0.00677 -0.00677 2.03596 R10 2.85535 0.00632 0.00000 0.01089 0.01080 2.86615 R11 2.03814 -0.00175 0.00000 -0.00675 -0.00675 2.03139 R12 2.03925 -0.00409 0.00000 -0.00593 -0.00593 2.03332 R13 2.60587 0.01386 0.00000 0.02794 0.02819 2.63406 R14 2.81700 0.01388 0.00000 0.02570 0.02573 2.84274 R15 2.03806 -0.00402 0.00000 -0.00811 -0.00811 2.02995 R16 2.87472 0.01391 0.00000 -0.02664 -0.02637 2.84835 R17 2.05285 -0.00379 0.00000 -0.00550 -0.00550 2.04735 R18 2.06113 -0.00118 0.00000 -0.00170 -0.00170 2.05942 R19 2.91311 0.00031 0.00000 0.00422 0.00397 2.91708 R20 2.04976 -0.00309 0.00000 -0.00387 -0.00387 2.04589 R21 2.06304 -0.00169 0.00000 -0.00304 -0.00304 2.06000 R22 2.64032 0.02052 0.00000 0.00371 0.00303 2.64335 R23 2.20309 0.04332 0.00000 0.07598 0.07598 2.27907 R24 2.70675 0.00066 0.00000 -0.02648 -0.02657 2.68018 R25 2.17885 0.07396 0.00000 0.14187 0.14187 2.32072 A1 2.06639 0.00329 0.00000 0.00639 0.00588 2.07227 A2 1.97907 0.01222 0.00000 0.04584 0.04333 2.02240 A3 2.02321 -0.00100 0.00000 0.01977 0.01661 2.03981 A4 1.73053 0.00020 0.00000 0.01389 0.01430 1.74483 A5 2.02806 0.00175 0.00000 0.00573 0.00559 2.03365 A6 2.08971 -0.00252 0.00000 -0.02428 -0.02431 2.06540 A7 1.79393 -0.00181 0.00000 -0.01543 -0.01556 1.77838 A8 1.68119 0.00033 0.00000 0.01687 0.01690 1.69808 A9 2.02878 0.00138 0.00000 0.00946 0.00948 2.03826 A10 1.58346 0.00129 0.00000 -0.00266 -0.00239 1.58107 A11 2.06674 0.00380 0.00000 0.01545 0.01516 2.08190 A12 2.17440 -0.00402 0.00000 -0.01655 -0.01632 2.15809 A13 1.89862 -0.00520 0.00000 -0.00741 -0.00760 1.89102 A14 1.54779 0.00246 0.00000 -0.00869 -0.00875 1.53904 A15 1.98975 0.00031 0.00000 0.00626 0.00619 1.99594 A16 2.05782 0.00412 0.00000 0.01844 0.01806 2.07588 A17 2.03430 -0.00301 0.00000 0.01323 0.00972 2.04402 A18 2.00858 0.01085 0.00000 0.03645 0.03360 2.04218 A19 1.78987 -0.00546 0.00000 -0.03399 -0.03418 1.75569 A20 1.93011 0.00417 0.00000 0.02583 0.02582 1.95594 A21 1.69407 0.00413 0.00000 0.02257 0.02295 1.71701 A22 2.07247 0.00418 0.00000 0.00877 0.00918 2.08165 A23 2.04420 0.00431 0.00000 0.00993 0.01028 2.05448 A24 1.88893 -0.01035 0.00000 -0.02706 -0.02762 1.86130 A25 1.78273 -0.00545 0.00000 -0.01841 -0.01842 1.76432 A26 1.76542 -0.00348 0.00000 -0.03649 -0.03616 1.72926 A27 2.12131 -0.00340 0.00000 -0.00614 -0.00605 2.11527 A28 2.02860 0.00509 0.00000 0.03078 0.03031 2.05891 A29 1.78845 0.01024 0.00000 0.02575 0.02536 1.81381 A30 1.98143 -0.00290 0.00000 0.00610 0.00487 1.98630 A31 1.97393 -0.00339 0.00000 -0.01350 -0.01348 1.96045 A32 1.78261 0.00541 0.00000 0.02394 0.02403 1.80664 A33 1.96716 0.00000 0.00000 -0.00430 -0.00465 1.96250 A34 1.85388 -0.00050 0.00000 -0.00066 -0.00059 1.85329 A35 1.98681 0.00033 0.00000 -0.00393 -0.00406 1.98275 A36 1.88109 -0.00121 0.00000 0.00295 0.00301 1.88410 A37 1.96509 -0.00288 0.00000 -0.00827 -0.00882 1.95627 A38 1.98749 -0.00181 0.00000 -0.01206 -0.01202 1.97547 A39 1.77526 0.00608 0.00000 0.02442 0.02459 1.79984 A40 1.96972 0.00084 0.00000 -0.00321 -0.00334 1.96638 A41 1.88794 -0.00092 0.00000 0.00168 0.00187 1.88981 A42 1.86181 -0.00061 0.00000 0.00192 0.00193 1.86375 A43 1.74031 0.01423 0.00000 0.03603 0.03462 1.77493 A44 2.36342 -0.00769 0.00000 -0.03058 -0.02995 2.33347 A45 2.17211 -0.00762 0.00000 -0.00640 -0.00564 2.16647 A46 1.81005 0.00497 0.00000 0.02124 0.01999 1.83004 A47 2.18861 0.03155 0.00000 0.04728 0.04752 2.23613 A48 2.22659 -0.02841 0.00000 -0.04862 -0.04970 2.17688 A49 1.77057 0.00254 0.00000 0.01945 0.01885 1.78942 D1 -1.21883 0.00331 0.00000 0.01009 0.01052 -1.20830 D2 -3.12495 0.00470 0.00000 0.01811 0.01844 -3.10651 D3 0.57432 0.00308 0.00000 0.03164 0.03184 0.60616 D4 2.60641 -0.01632 0.00000 -0.09697 -0.09745 2.50896 D5 0.70028 -0.01492 0.00000 -0.08896 -0.08953 0.61075 D6 -1.88363 -0.01654 0.00000 -0.07543 -0.07613 -1.95976 D7 0.00294 -0.00013 0.00000 -0.00365 -0.00367 -0.00073 D8 -2.49679 -0.02257 0.00000 -0.12241 -0.12207 -2.61886 D9 2.44410 0.02505 0.00000 0.11576 0.11545 2.55955 D10 -0.05564 0.00261 0.00000 -0.00300 -0.00295 -0.05858 D11 3.05890 -0.00129 0.00000 -0.01871 -0.01854 3.04036 D12 0.83216 -0.00520 0.00000 -0.02212 -0.02186 0.81031 D13 -1.13192 0.00316 0.00000 -0.01000 -0.00986 -1.14178 D14 -1.13551 0.00009 0.00000 -0.01252 -0.01253 -1.14805 D15 2.92093 -0.00382 0.00000 -0.01593 -0.01585 2.90508 D16 0.95685 0.00454 0.00000 -0.00381 -0.00385 0.95300 D17 0.93743 0.00120 0.00000 -0.00101 -0.00118 0.93624 D18 -1.28931 -0.00271 0.00000 -0.00442 -0.00450 -1.29382 D19 3.02979 0.00564 0.00000 0.00770 0.00750 3.03729 D20 -0.72568 -0.00074 0.00000 -0.04790 -0.04796 -0.77364 D21 -2.99651 0.00240 0.00000 -0.02456 -0.02460 -3.02111 D22 1.29098 0.00037 0.00000 -0.03581 -0.03583 1.25515 D23 1.09532 -0.00095 0.00000 -0.02740 -0.02750 1.06781 D24 -1.17551 0.00219 0.00000 -0.00406 -0.00415 -1.17966 D25 3.11197 0.00016 0.00000 -0.01531 -0.01537 3.09660 D26 2.97381 -0.00247 0.00000 -0.03321 -0.03329 2.94052 D27 0.70298 0.00067 0.00000 -0.00988 -0.00993 0.69305 D28 -1.29272 -0.00136 0.00000 -0.02112 -0.02116 -1.31388 D29 1.14326 0.00135 0.00000 -0.01498 -0.01509 1.12817 D30 -2.63097 0.01854 0.00000 0.09386 0.09464 -2.53633 D31 3.09627 -0.00304 0.00000 -0.02157 -0.02186 3.07441 D32 -0.67796 0.01415 0.00000 0.08727 0.08787 -0.59009 D33 -0.40832 -0.00253 0.00000 -0.00260 -0.00299 -0.41132 D34 2.10063 0.01465 0.00000 0.10624 0.10674 2.20737 D35 -1.19608 0.00427 0.00000 0.01704 0.01706 -1.17902 D36 2.98900 0.00195 0.00000 0.00351 0.00306 2.99206 D37 0.77670 0.01149 0.00000 0.03282 0.03241 0.80910 D38 2.98463 0.00077 0.00000 0.00305 0.00332 2.98795 D39 0.88653 -0.00155 0.00000 -0.01048 -0.01068 0.87584 D40 -1.32578 0.00799 0.00000 0.01884 0.01867 -1.30711 D41 0.97821 0.00023 0.00000 0.00054 0.00084 0.97905 D42 -1.11990 -0.00209 0.00000 -0.01299 -0.01316 -1.13306 D43 2.95098 0.00745 0.00000 0.01633 0.01618 2.96717 D44 2.50170 -0.00116 0.00000 -0.04506 -0.04475 2.45694 D45 -1.79665 -0.00015 0.00000 -0.03812 -0.03788 -1.83453 D46 0.21705 0.00149 0.00000 -0.02301 -0.02271 0.19434 D47 0.93137 -0.00452 0.00000 -0.03622 -0.03643 0.89494 D48 2.91621 -0.00351 0.00000 -0.02928 -0.02956 2.88666 D49 -1.35327 -0.00187 0.00000 -0.01417 -0.01439 -1.36766 D50 -0.98880 0.00002 0.00000 -0.02486 -0.02477 -1.01357 D51 0.99604 0.00103 0.00000 -0.01792 -0.01789 0.97815 D52 3.00974 0.00267 0.00000 -0.00282 -0.00273 3.00701 D53 0.19271 0.00078 0.00000 0.00856 0.00862 0.20133 D54 2.09616 -0.00456 0.00000 -0.03335 -0.03386 2.06230 D55 -2.01612 0.00250 0.00000 0.01227 0.01264 -2.00347 D56 -1.86827 0.00171 0.00000 0.02684 0.02687 -1.84140 D57 0.03518 -0.00363 0.00000 -0.01507 -0.01560 0.01957 D58 2.20608 0.00344 0.00000 0.03056 0.03090 2.23698 D59 2.02859 0.00244 0.00000 0.03316 0.03285 2.06144 D60 -2.35115 -0.00290 0.00000 -0.00875 -0.00963 -2.36078 D61 -0.18024 0.00417 0.00000 0.03687 0.03687 -0.14337 D62 2.64861 -0.01302 0.00000 -0.04360 -0.04359 2.60502 D63 -0.36073 -0.00330 0.00000 -0.03643 -0.03647 -0.39721 D64 -1.74910 -0.01570 0.00000 -0.06709 -0.06690 -1.81600 D65 1.52474 -0.00598 0.00000 -0.05992 -0.05979 1.46495 D66 0.65114 -0.01634 0.00000 -0.07348 -0.07293 0.57821 D67 -2.35820 -0.00661 0.00000 -0.06631 -0.06582 -2.42402 D68 -2.31116 0.00779 0.00000 0.01479 0.01482 -2.29634 D69 1.16866 -0.00755 0.00000 -0.02906 -0.02992 1.13874 D70 -0.34132 0.00692 0.00000 0.00781 0.00746 -0.33386 D71 3.13850 -0.00842 0.00000 -0.03604 -0.03728 3.10122 D72 1.86051 0.01870 0.00000 0.06766 0.06762 1.92814 D73 -0.94285 0.00336 0.00000 0.02381 0.02288 -0.91997 D74 0.31919 -0.00082 0.00000 0.04322 0.04323 0.36242 D75 2.59905 -0.00526 0.00000 0.01566 0.01560 2.61465 D76 -1.62849 -0.00611 0.00000 0.01722 0.01722 -1.61127 D77 -1.95896 0.00373 0.00000 0.07026 0.07031 -1.88865 D78 0.32091 -0.00070 0.00000 0.04270 0.04269 0.36359 D79 2.37655 -0.00156 0.00000 0.04426 0.04431 2.42085 D80 2.27280 0.00497 0.00000 0.07144 0.07146 2.34425 D81 -1.73052 0.00053 0.00000 0.04389 0.04383 -1.68669 D82 0.32512 -0.00032 0.00000 0.04544 0.04545 0.37057 D83 -0.84301 0.01672 0.00000 0.06475 0.06535 -0.77766 D84 2.18608 0.00817 0.00000 0.05565 0.05622 2.24230 D85 0.75954 -0.02103 0.00000 -0.05239 -0.05209 0.70744 D86 -2.73032 0.01088 0.00000 0.01864 0.01559 -2.71473 Item Value Threshold Converged? Maximum Force 0.073959 0.000450 NO RMS Force 0.010690 0.000300 NO Maximum Displacement 0.184745 0.001800 NO RMS Displacement 0.038243 0.001200 NO Predicted change in Energy=-5.591516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682724 -1.892783 0.046096 2 6 0 -1.327348 -2.143876 0.294876 3 6 0 -2.279389 0.411630 0.559073 4 6 0 -3.159898 -0.586932 0.182660 5 1 0 -3.361434 -2.687284 0.299774 6 1 0 -4.186855 -0.468914 0.477588 7 6 0 -0.463727 -1.152772 -1.353992 8 1 0 0.581469 -1.248267 -1.116933 9 6 0 -1.006075 0.117060 -1.544508 10 1 0 -0.348641 0.962815 -1.464554 11 1 0 -2.626619 1.430471 0.605487 12 1 0 -0.990639 -3.156266 0.146620 13 6 0 -0.991596 0.154438 1.317906 14 1 0 -0.177332 0.778849 0.970250 15 1 0 -1.220780 0.489353 2.329325 16 6 0 -0.635504 -1.346178 1.382871 17 1 0 0.432220 -1.520127 1.425451 18 1 0 -1.058419 -1.758565 2.299062 19 6 0 -1.015529 -2.025562 -2.447931 20 6 0 -1.708163 0.015784 -2.874440 21 8 0 -1.131597 -1.116442 -3.504660 22 8 0 -1.426239 -3.158990 -2.482221 23 8 0 -2.369460 0.875750 -3.450036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400709 0.000000 3 C 2.395025 2.739852 0.000000 4 C 1.396994 2.407261 1.383513 0.000000 5 H 1.075282 2.105428 3.292617 2.113247 0.000000 6 H 2.115655 3.318985 2.102480 1.074966 2.373626 7 C 2.726135 2.108766 3.066561 3.154491 3.672381 8 H 3.524627 2.537499 3.707932 4.015487 4.429934 9 C 3.062783 2.932299 2.476520 2.849152 4.100420 10 H 3.985530 3.702025 2.850730 3.608074 5.051040 11 H 3.370472 3.815827 1.077386 2.129104 4.193962 12 H 2.114154 1.077166 3.815871 3.362805 2.421585 13 C 2.944237 2.538024 1.516702 2.557333 3.837722 14 H 3.777390 3.212630 2.173145 3.373627 4.754170 15 H 3.609015 3.329299 2.064094 3.086542 4.335032 16 C 2.505365 1.516147 2.543794 2.896468 3.225269 17 H 3.427006 2.182508 3.440221 3.913911 4.125678 18 H 2.780690 2.058531 3.037775 3.204387 3.188032 19 C 3.002889 2.763010 4.071771 3.686188 3.673014 20 C 3.622420 3.854052 3.503142 3.437536 4.485033 21 O 3.951781 3.940865 4.490696 4.241546 4.681180 22 O 3.094256 2.958463 4.767248 4.089333 3.421547 23 O 4.470553 4.922246 4.036889 3.995085 5.266906 6 7 8 9 10 6 H 0.000000 7 C 4.205238 0.000000 8 H 5.087907 1.075988 0.000000 9 C 3.814393 1.393883 2.137108 0.000000 10 H 4.533613 2.121598 2.423804 1.074204 0.000000 11 H 2.461373 3.897538 4.520420 2.995612 3.113351 12 H 4.188937 2.558018 2.776427 3.684401 4.469325 13 C 3.362199 3.021007 3.220335 2.862695 2.967988 14 H 4.227990 3.035669 3.006878 2.729247 2.447746 15 H 3.625576 4.103234 4.259592 3.897600 3.921519 16 C 3.768451 2.749060 2.782019 3.293620 3.677169 17 H 4.831081 2.943292 2.561230 3.683711 3.889328 18 H 3.842925 3.750393 3.823436 4.277118 4.698351 19 C 4.586842 1.504311 2.219493 2.325316 3.215925 20 C 4.197015 2.286025 3.151043 1.507284 2.175534 21 O 5.060849 2.252275 2.941634 2.319370 3.016349 22 O 4.859833 2.494843 3.089622 3.433416 4.380199 23 O 4.531807 3.484268 4.320046 2.462817 2.834330 11 12 13 14 15 11 H 0.000000 12 H 4.891333 0.000000 13 C 2.192966 3.511791 0.000000 14 H 2.560600 4.101825 1.083411 0.000000 15 H 2.415306 4.255315 1.089799 1.737722 0.000000 16 C 3.504089 2.220553 1.543655 2.212672 2.146508 17 H 4.328379 2.517317 2.200679 2.421581 2.754526 18 H 3.936673 2.567328 2.150980 2.996753 2.253977 19 C 4.884991 2.830336 4.351380 4.500141 5.402695 20 C 3.867143 4.438867 4.255404 4.208011 5.247950 21 O 5.061143 4.184805 4.989176 4.952532 6.051604 22 O 5.660212 2.664687 5.060503 5.383856 6.041821 23 O 4.101355 5.576220 5.015184 4.934951 5.905064 16 17 18 19 20 16 C 0.000000 17 H 1.082639 0.000000 18 H 1.090104 1.744149 0.000000 19 C 3.909096 4.165877 4.754690 0.000000 20 C 4.596764 5.042750 5.507777 2.197441 0.000000 21 O 4.918012 5.187916 5.839595 1.398802 1.418288 22 O 4.341715 4.627055 4.995713 1.206033 3.211309 23 O 5.594690 6.112283 6.458372 3.354840 1.228074 21 22 23 21 O 0.000000 22 O 2.303085 0.000000 23 O 2.346085 4.255050 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 1.063007 -0.681901 1.359357 2 6 0 1.297846 -1.271369 0.110613 3 6 0 1.606640 1.437197 0.384664 4 6 0 1.222288 0.699784 1.490379 5 1 0 1.310129 -1.283045 2.215972 6 1 0 1.526655 1.068764 2.453065 7 6 0 -0.342791 -0.504324 -0.969594 8 1 0 -0.115051 -0.864683 -1.957534 9 6 0 -0.510580 0.864250 -0.765233 10 1 0 -0.423204 1.514987 -1.615421 11 1 0 1.670598 2.509837 0.462852 12 1 0 1.132233 -2.333471 0.041339 13 6 0 2.351884 0.850706 -0.798985 14 1 0 2.007281 1.254556 -1.743408 15 1 0 3.369803 1.216357 -0.665561 16 6 0 2.392162 -0.692034 -0.764342 17 1 0 2.424130 -1.130856 -1.753544 18 1 0 3.305377 -0.998828 -0.254201 19 6 0 -1.445208 -1.191602 -0.211123 20 6 0 -1.836518 0.965115 -0.055571 21 8 0 -2.487595 -0.265785 -0.324878 22 8 0 -1.493003 -2.183725 0.472927 23 8 0 -2.394443 1.973442 0.368883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2986732 0.7547393 0.6113943 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 803.4447012592 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= 4.56D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003553 0.006682 -0.003169 Ang= 0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.494315335 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0026 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 -0.007140627 0.015964477 0.058272254 2 6 0.020822705 0.010815535 -0.046882936 3 6 0.016822135 0.012537031 -0.045087323 4 6 0.007717696 -0.030494780 0.045741033 5 1 -0.004487046 -0.006934169 -0.033437606 6 1 -0.007346137 0.008276399 -0.028415882 7 6 -0.004635207 -0.027632672 0.033732004 8 1 -0.004586083 -0.007889118 0.006668370 9 6 -0.000694140 -0.007182377 0.003200636 10 1 -0.011303505 0.006058119 0.007537147 11 1 -0.000809800 -0.002421020 -0.000452566 12 1 -0.000128151 0.001548591 0.003709010 13 6 -0.001931782 0.000673012 0.009118881 14 1 -0.002020888 -0.002163204 -0.002122864 15 1 0.004303382 0.000124713 0.000093563 16 6 -0.007490281 -0.001174172 0.007924374 17 1 -0.001089171 0.001401400 -0.004644833 18 1 0.004301619 0.003275320 0.002193236 19 6 -0.001120985 -0.028097098 0.001752192 20 6 -0.005846826 0.090808731 -0.030045913 21 8 -0.045292780 -0.007237652 -0.009741790 22 8 0.023165581 0.028769880 -0.003281744 23 8 0.028790292 -0.059026947 0.024170756 ------------------------------------------------------------------- Cartesian Forces: Max 0.090808731 RMS 0.022594230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068165835 RMS 0.008831029 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 --- -0.15033 -0.03378 -0.00768 0.00273 0.00479 Eigenvalues --- 0.01167 0.01267 0.01555 0.01748 0.02098 Eigenvalues --- 0.02548 0.02921 0.03063 0.03186 0.03738 Eigenvalues --- 0.04042 0.04319 0.04560 0.04769 0.05180 Eigenvalues --- 0.05306 0.05533 0.05840 0.06429 0.07158 Eigenvalues --- 0.07360 0.07862 0.08558 0.09092 0.09655 Eigenvalues --- 0.10160 0.10432 0.10643 0.13223 0.13687 Eigenvalues --- 0.14807 0.16265 0.17622 0.19066 0.21164 Eigenvalues --- 0.22294 0.27058 0.28256 0.28780 0.29101 Eigenvalues --- 0.29302 0.29558 0.29593 0.29767 0.29849 Eigenvalues --- 0.29889 0.30089 0.30562 0.33479 0.34869 Eigenvalues --- 0.36698 0.41381 0.43422 0.46191 0.57004 Eigenvalues --- 0.67762 0.75336 0.81463 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D33 D3 1 -0.57517 -0.46904 -0.23467 -0.15040 0.14732 R1 D46 D20 R13 R7 1 0.14023 0.13430 -0.12817 0.12479 0.11026 RFO step: Lambda0=1.575466018D-02 Lambda=-7.22158107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.05625248 RMS(Int)= 0.00518626 Iteration 2 RMS(Cart)= 0.00487315 RMS(Int)= 0.00156997 Iteration 3 RMS(Cart)= 0.00003336 RMS(Int)= 0.00156949 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00156949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64696 0.00463 0.00000 -0.05077 -0.04974 2.59722 R2 2.63994 -0.01012 0.00000 0.06255 0.06397 2.70390 R3 2.03199 0.00007 0.00000 -0.00512 -0.00512 2.02687 R4 3.98499 -0.02412 0.00000 0.05235 0.05278 4.03777 R5 2.03555 -0.00201 0.00000 -0.00085 -0.00085 2.03470 R6 2.86510 0.00451 0.00000 0.01339 0.01348 2.87859 R7 2.61446 0.00515 0.00000 -0.03805 -0.03773 2.57674 R8 4.67994 -0.02216 0.00000 0.11346 0.11243 4.79237 R9 2.03596 -0.00205 0.00000 -0.00062 -0.00062 2.03535 R10 2.86615 0.00402 0.00000 0.00337 0.00295 2.86910 R11 2.03139 0.00013 0.00000 -0.00027 -0.00027 2.03112 R12 2.03332 -0.00229 0.00000 -0.00187 -0.00187 2.03145 R13 2.63406 0.01441 0.00000 -0.04028 -0.04104 2.59302 R14 2.84274 0.00490 0.00000 -0.00298 -0.00410 2.83863 R15 2.02995 -0.00159 0.00000 -0.00591 -0.00591 2.02404 R16 2.84835 0.00489 0.00000 0.03667 0.03776 2.88612 R17 2.04735 -0.00208 0.00000 -0.00205 -0.00205 2.04530 R18 2.05942 -0.00078 0.00000 -0.00370 -0.00370 2.05572 R19 2.91708 0.00070 0.00000 -0.00275 -0.00308 2.91401 R20 2.04589 -0.00148 0.00000 0.00081 0.00081 2.04670 R21 2.06000 -0.00106 0.00000 -0.00682 -0.00682 2.05318 R22 2.64335 0.01031 0.00000 0.01995 0.01967 2.66303 R23 2.27907 -0.03483 0.00000 -0.01160 -0.01160 2.26747 R24 2.68018 0.00048 0.00000 0.03195 0.03212 2.71229 R25 2.32072 -0.06817 0.00000 -0.11364 -0.11364 2.20708 A1 2.07227 0.00206 0.00000 -0.00384 -0.00525 2.06703 A2 2.02240 0.00755 0.00000 0.06106 0.05238 2.07479 A3 2.03981 0.00063 0.00000 0.05029 0.04095 2.08077 A4 1.74483 0.00155 0.00000 0.00012 0.00116 1.74599 A5 2.03365 0.00067 0.00000 0.00544 0.00456 2.03822 A6 2.06540 -0.00287 0.00000 0.01323 0.01345 2.07886 A7 1.77838 -0.00160 0.00000 -0.02031 -0.02070 1.75768 A8 1.69808 0.00090 0.00000 -0.01843 -0.01861 1.67947 A9 2.03826 0.00169 0.00000 0.00301 0.00264 2.04090 A10 1.58107 0.00223 0.00000 -0.01357 -0.01247 1.56860 A11 2.08190 0.00196 0.00000 0.00111 -0.00028 2.08163 A12 2.15809 -0.00325 0.00000 0.02465 0.02376 2.18184 A13 1.89102 -0.00425 0.00000 -0.01688 -0.01696 1.87406 A14 1.53904 0.00203 0.00000 -0.04222 -0.04234 1.49670 A15 1.99594 0.00100 0.00000 -0.00079 -0.00192 1.99402 A16 2.07588 0.00102 0.00000 -0.00392 -0.00439 2.07149 A17 2.04402 0.00054 0.00000 0.04828 0.04156 2.08559 A18 2.04218 0.00628 0.00000 0.03873 0.03177 2.07395 A19 1.75569 -0.00289 0.00000 -0.07464 -0.07436 1.68133 A20 1.95594 0.00286 0.00000 0.01315 0.01287 1.96881 A21 1.71701 0.00303 0.00000 -0.01027 -0.00916 1.70786 A22 2.08165 0.00165 0.00000 0.03344 0.03305 2.11470 A23 2.05448 0.00236 0.00000 0.01760 0.01612 2.07060 A24 1.86130 -0.00594 0.00000 0.00682 0.00540 1.86670 A25 1.76432 -0.00223 0.00000 -0.01662 -0.01664 1.74768 A26 1.72926 -0.00295 0.00000 -0.08264 -0.08157 1.64768 A27 2.11527 -0.00290 0.00000 -0.03670 -0.03589 2.07938 A28 2.05891 0.00383 0.00000 0.03968 0.03571 2.09462 A29 1.81381 0.00558 0.00000 0.05241 0.05153 1.86534 A30 1.98630 -0.00160 0.00000 0.03534 0.02967 2.01597 A31 1.96045 -0.00289 0.00000 -0.00781 -0.00781 1.95264 A32 1.80664 0.00384 0.00000 0.02158 0.02200 1.82864 A33 1.96250 0.00105 0.00000 -0.00847 -0.00930 1.95320 A34 1.85329 -0.00013 0.00000 -0.00126 -0.00134 1.85195 A35 1.98275 -0.00116 0.00000 -0.00348 -0.00339 1.97936 A36 1.88410 -0.00016 0.00000 0.00300 0.00326 1.88736 A37 1.95627 -0.00189 0.00000 -0.00282 -0.00333 1.95295 A38 1.97547 -0.00163 0.00000 -0.00157 -0.00124 1.97423 A39 1.79984 0.00498 0.00000 0.00994 0.00988 1.80972 A40 1.96638 -0.00044 0.00000 -0.00555 -0.00563 1.96075 A41 1.88981 -0.00013 0.00000 -0.00300 -0.00265 1.88716 A42 1.86375 -0.00024 0.00000 0.00480 0.00471 1.86846 A43 1.77493 0.00960 0.00000 0.03211 0.02953 1.80446 A44 2.33347 -0.00408 0.00000 -0.01974 -0.01865 2.31482 A45 2.16647 -0.00643 0.00000 -0.01198 -0.01058 2.15589 A46 1.83004 0.00368 0.00000 -0.03064 -0.03230 1.79774 A47 2.23613 0.01710 0.00000 0.01944 0.01857 2.25470 A48 2.17688 -0.01583 0.00000 0.03304 0.03265 2.20953 A49 1.78942 0.00414 0.00000 0.04845 0.04576 1.83518 D1 -1.20830 0.00387 0.00000 -0.00255 -0.00245 -1.21076 D2 -3.10651 0.00460 0.00000 0.01926 0.01954 -3.08698 D3 0.60616 0.00495 0.00000 -0.02003 -0.01956 0.58660 D4 2.50896 -0.01428 0.00000 -0.20745 -0.20865 2.30031 D5 0.61075 -0.01354 0.00000 -0.18565 -0.18666 0.42410 D6 -1.95976 -0.01320 0.00000 -0.22494 -0.22575 -2.18551 D7 -0.00073 -0.00073 0.00000 -0.01010 -0.00988 -0.01061 D8 -2.61886 -0.01819 0.00000 -0.18720 -0.18822 -2.80709 D9 2.55955 0.01984 0.00000 0.20006 0.20066 2.76021 D10 -0.05858 0.00238 0.00000 0.02296 0.02232 -0.03626 D11 3.04036 -0.00039 0.00000 -0.00965 -0.00941 3.03096 D12 0.81031 -0.00206 0.00000 -0.00831 -0.00806 0.80225 D13 -1.14178 0.00221 0.00000 -0.01512 -0.01367 -1.15544 D14 -1.14805 0.00034 0.00000 -0.01037 -0.01075 -1.15879 D15 2.90508 -0.00133 0.00000 -0.00902 -0.00940 2.89568 D16 0.95300 0.00294 0.00000 -0.01584 -0.01501 0.93799 D17 0.93624 0.00198 0.00000 -0.01837 -0.01859 0.91765 D18 -1.29382 0.00031 0.00000 -0.01702 -0.01724 -1.31106 D19 3.03729 0.00457 0.00000 -0.02384 -0.02285 3.01443 D20 -0.77364 -0.00307 0.00000 -0.01141 -0.01215 -0.78579 D21 -3.02111 0.00061 0.00000 0.00012 -0.00042 -3.02153 D22 1.25515 -0.00126 0.00000 -0.01059 -0.01120 1.24395 D23 1.06781 -0.00153 0.00000 -0.01850 -0.01830 1.04951 D24 -1.17966 0.00214 0.00000 -0.00696 -0.00657 -1.18623 D25 3.09660 0.00027 0.00000 -0.01768 -0.01735 3.07925 D26 2.94052 -0.00238 0.00000 -0.05160 -0.05193 2.88859 D27 0.69305 0.00129 0.00000 -0.04006 -0.04020 0.65285 D28 -1.31388 -0.00058 0.00000 -0.05078 -0.05098 -1.36486 D29 1.12817 -0.00017 0.00000 0.00881 0.00821 1.13638 D30 -2.53633 0.01558 0.00000 0.18856 0.18833 -2.34800 D31 3.07441 -0.00333 0.00000 -0.01891 -0.01914 3.05528 D32 -0.59009 0.01242 0.00000 0.16084 0.16099 -0.42911 D33 -0.41132 -0.00413 0.00000 0.06883 0.06896 -0.34236 D34 2.20737 0.01162 0.00000 0.24858 0.24908 2.45644 D35 -1.17902 0.00366 0.00000 -0.01838 -0.01905 -1.19807 D36 2.99206 0.00123 0.00000 -0.02868 -0.02858 2.96348 D37 0.80910 0.00765 0.00000 0.01773 0.01620 0.82530 D38 2.98795 0.00158 0.00000 -0.01062 -0.01067 2.97728 D39 0.87584 -0.00085 0.00000 -0.02093 -0.02020 0.85565 D40 -1.30711 0.00558 0.00000 0.02549 0.02458 -1.28253 D41 0.97905 0.00032 0.00000 0.00708 0.00686 0.98590 D42 -1.13306 -0.00212 0.00000 -0.00322 -0.00267 -1.13573 D43 2.96717 0.00431 0.00000 0.04319 0.04211 3.00928 D44 2.45694 0.00064 0.00000 -0.11036 -0.11070 2.34625 D45 -1.83453 0.00134 0.00000 -0.10330 -0.10355 -1.93808 D46 0.19434 0.00387 0.00000 -0.09126 -0.09141 0.10293 D47 0.89494 -0.00351 0.00000 -0.06501 -0.06478 0.83017 D48 2.88666 -0.00281 0.00000 -0.05795 -0.05763 2.82903 D49 -1.36766 -0.00028 0.00000 -0.04591 -0.04549 -1.41315 D50 -1.01357 0.00011 0.00000 -0.02647 -0.02651 -1.04008 D51 0.97815 0.00080 0.00000 -0.01940 -0.01936 0.95878 D52 3.00701 0.00334 0.00000 -0.00736 -0.00722 2.99979 D53 0.20133 -0.00015 0.00000 0.01273 0.01289 0.21422 D54 2.06230 -0.00363 0.00000 -0.08131 -0.08269 1.97961 D55 -2.00347 0.00171 0.00000 0.03884 0.03900 -1.96447 D56 -1.84140 0.00018 0.00000 0.07884 0.07973 -1.76167 D57 0.01957 -0.00330 0.00000 -0.01519 -0.01585 0.00372 D58 2.23698 0.00204 0.00000 0.10496 0.10584 2.34282 D59 2.06144 0.00157 0.00000 0.00997 0.01064 2.07207 D60 -2.36078 -0.00191 0.00000 -0.08406 -0.08494 -2.44572 D61 -0.14337 0.00343 0.00000 0.03609 0.03675 -0.10662 D62 2.60502 -0.01135 0.00000 -0.08419 -0.08477 2.52025 D63 -0.39721 -0.00357 0.00000 -0.08782 -0.08753 -0.48473 D64 -1.81600 -0.01221 0.00000 -0.17225 -0.17255 -1.98855 D65 1.46495 -0.00442 0.00000 -0.17588 -0.17530 1.28965 D66 0.57821 -0.01385 0.00000 -0.09647 -0.09673 0.48148 D67 -2.42402 -0.00607 0.00000 -0.10010 -0.09948 -2.52350 D68 -2.29634 0.00705 0.00000 0.03976 0.04051 -2.25583 D69 1.13874 -0.00710 0.00000 -0.04199 -0.04107 1.09768 D70 -0.33386 0.00693 0.00000 0.03918 0.03824 -0.29561 D71 3.10122 -0.00722 0.00000 -0.04257 -0.04333 3.05789 D72 1.92814 0.01511 0.00000 0.15542 0.15647 2.08461 D73 -0.91997 0.00096 0.00000 0.07368 0.07490 -0.84507 D74 0.36242 -0.00051 0.00000 0.05560 0.05523 0.41765 D75 2.61465 -0.00478 0.00000 0.04621 0.04588 2.66054 D76 -1.61127 -0.00542 0.00000 0.04689 0.04666 -1.56461 D77 -1.88865 0.00364 0.00000 0.07725 0.07718 -1.81146 D78 0.36359 -0.00063 0.00000 0.06786 0.06783 0.43143 D79 2.42085 -0.00127 0.00000 0.06854 0.06861 2.48947 D80 2.34425 0.00459 0.00000 0.07889 0.07871 2.42296 D81 -1.68669 0.00032 0.00000 0.06949 0.06936 -1.61733 D82 0.37057 -0.00032 0.00000 0.07018 0.07014 0.44071 D83 -0.77766 0.01539 0.00000 0.10334 0.10556 -0.67210 D84 2.24230 0.00866 0.00000 0.10519 0.10671 2.34901 D85 0.70744 -0.01719 0.00000 -0.10535 -0.10414 0.60330 D86 -2.71473 0.00333 0.00000 -0.02960 -0.02805 -2.74278 Item Value Threshold Converged? Maximum Force 0.068166 0.000450 NO RMS Force 0.008831 0.000300 NO Maximum Displacement 0.355952 0.001800 NO RMS Displacement 0.057667 0.001200 NO Predicted change in Energy=-4.916040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673916 -1.908117 0.067672 2 6 0 -1.344672 -2.152621 0.317222 3 6 0 -2.288833 0.403141 0.605707 4 6 0 -3.159607 -0.570171 0.213682 5 1 0 -3.367902 -2.724747 0.111413 6 1 0 -4.214338 -0.399936 0.331173 7 6 0 -0.461643 -1.143074 -1.346072 8 1 0 0.558986 -1.268524 -1.032699 9 6 0 -0.992437 0.105164 -1.553442 10 1 0 -0.386602 0.976128 -1.406519 11 1 0 -2.623760 1.426186 0.641215 12 1 0 -0.996341 -3.157488 0.149224 13 6 0 -0.963262 0.156417 1.303638 14 1 0 -0.164685 0.746413 0.872819 15 1 0 -1.106876 0.534506 2.313501 16 6 0 -0.632853 -1.346937 1.396377 17 1 0 0.433580 -1.532687 1.431805 18 1 0 -1.053793 -1.729051 2.322268 19 6 0 -0.995514 -2.032151 -2.432786 20 6 0 -1.753703 0.049069 -2.876271 21 8 0 -1.238352 -1.138882 -3.495323 22 8 0 -1.315219 -3.188492 -2.452968 23 8 0 -2.412537 0.869045 -3.383867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374389 0.000000 3 C 2.404098 2.739814 0.000000 4 C 1.430844 2.410157 1.363550 0.000000 5 H 1.072574 2.112616 3.345505 2.167036 0.000000 6 H 2.171852 3.362600 2.104251 1.074821 2.483846 7 C 2.734615 2.136697 3.088503 3.168606 3.615563 8 H 3.474414 2.495562 3.686315 3.983604 4.341662 9 C 3.083616 2.953142 2.536013 2.876705 4.052527 10 H 3.965339 3.698411 2.827693 3.564498 4.988862 11 H 3.383644 3.814301 1.077059 2.110772 4.250257 12 H 2.093284 1.076716 3.815363 3.373142 2.411016 13 C 2.952330 2.539714 1.518262 2.557316 3.937614 14 H 3.740460 3.178908 2.168223 3.337277 4.784276 15 H 3.669574 3.355940 2.081067 3.137397 4.536978 16 C 2.499264 1.523283 2.535784 2.895966 3.321143 17 H 3.414431 2.188332 3.441134 3.914238 4.197108 18 H 2.782097 2.069838 3.003023 3.197435 3.351775 19 C 3.014085 2.774702 4.103141 3.718128 3.546951 20 C 3.652967 3.900402 3.540608 3.450773 4.384740 21 O 3.917589 3.946450 4.505530 4.215610 4.478671 22 O 3.136724 2.957676 4.816975 4.167540 3.317320 23 O 4.437800 4.895800 4.018591 3.946113 5.103434 6 7 8 9 10 6 H 0.000000 7 C 4.177095 0.000000 8 H 5.039763 1.075000 0.000000 9 C 3.766636 1.372167 2.136611 0.000000 10 H 4.423198 2.121392 2.464212 1.071074 0.000000 11 H 2.441472 3.901943 4.493698 3.036913 3.066047 12 H 4.241781 2.565088 2.717383 3.680216 4.458576 13 C 3.438708 2.993537 3.131480 2.857689 2.889534 14 H 4.243488 2.929476 2.866125 2.642559 2.301607 15 H 3.802517 4.077141 4.150069 3.892388 3.814757 16 C 3.854673 2.755341 2.706851 3.307466 3.648766 17 H 4.908937 2.944457 2.481792 3.691583 3.875943 18 H 3.964852 3.761746 3.750859 4.288268 4.654781 19 C 4.545813 1.502140 2.227070 2.311140 3.236316 20 C 4.067435 2.330693 3.237798 1.527268 2.211012 21 O 4.903529 2.285295 3.051516 2.319273 3.092224 22 O 4.892072 2.477407 3.035801 3.429505 4.393341 23 O 4.319528 3.465143 4.350533 2.439396 2.832981 11 12 13 14 15 11 H 0.000000 12 H 4.888826 0.000000 13 C 2.192799 3.509378 0.000000 14 H 2.561793 4.056562 1.082324 0.000000 15 H 2.427462 4.281021 1.087842 1.734414 0.000000 16 C 3.496311 2.228366 1.542026 2.208033 2.146076 17 H 4.327504 2.515883 2.195602 2.421711 2.724643 18 H 3.904645 2.601126 2.144946 3.003222 2.264197 19 C 4.905177 2.816587 4.330327 4.397468 5.396978 20 C 3.876359 4.473167 4.255344 4.131216 5.252406 21 O 5.060620 4.173256 4.978303 4.877271 6.046483 22 O 5.708020 2.621840 5.042259 5.279021 6.051723 23 O 4.068944 5.540876 4.957916 4.815314 5.854628 16 17 18 19 20 16 C 0.000000 17 H 1.083069 0.000000 18 H 1.086497 1.744638 0.000000 19 C 3.906857 4.150523 4.765061 0.000000 20 C 4.632565 5.083864 5.538627 2.258983 0.000000 21 O 4.933421 5.217953 5.850361 1.409214 1.435284 22 O 4.321389 4.570716 5.000118 1.199893 3.294428 23 O 5.561347 6.087643 6.415315 3.365924 1.167937 21 22 23 21 O 0.000000 22 O 2.300721 0.000000 23 O 2.328713 4.305146 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 1.050699 -0.662682 1.382223 2 6 0 1.298854 -1.273226 0.176155 3 6 0 1.639128 1.438272 0.372555 4 6 0 1.223847 0.754498 1.476757 5 1 0 1.074948 -1.253942 2.276783 6 1 0 1.341863 1.209911 2.443148 7 6 0 -0.339896 -0.517581 -0.967949 8 1 0 -0.026291 -0.928972 -1.910304 9 6 0 -0.522095 0.833019 -0.808184 10 1 0 -0.354820 1.497284 -1.631575 11 1 0 1.695512 2.513232 0.409168 12 1 0 1.110439 -2.331863 0.120438 13 6 0 2.335501 0.817785 -0.825435 14 1 0 1.919727 1.169903 -1.760620 15 1 0 3.352790 1.200953 -0.784115 16 6 0 2.397058 -0.719578 -0.722629 17 1 0 2.431627 -1.196166 -1.694589 18 1 0 3.313336 -0.987236 -0.203717 19 6 0 -1.446919 -1.200794 -0.216854 20 6 0 -1.848041 1.017638 -0.073112 21 8 0 -2.490829 -0.254487 -0.242110 22 8 0 -1.492742 -2.221378 0.412474 23 8 0 -2.339923 1.998713 0.326414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824772 0.7607287 0.6101182 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 803.5390894276 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= 4.26D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008630 0.002334 0.002362 Ang= 1.06 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) = -605.528913648 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011473638 0.021011487 0.044672150 2 6 0.006739431 -0.003212693 -0.016176580 3 6 0.005523901 0.011677062 -0.026966670 4 6 0.009565393 -0.030791290 0.037126891 5 1 -0.000390915 -0.001336584 -0.027674216 6 1 -0.000295574 0.004474320 -0.023090694 7 6 0.002580643 -0.003314552 0.001415338 8 1 -0.006486166 -0.006886057 0.007817169 9 6 0.010091348 -0.006939638 -0.012260752 10 1 -0.012302344 0.006051566 0.009132181 11 1 -0.001533187 -0.002053213 0.000755977 12 1 0.000740329 0.001436693 0.003125868 13 6 -0.002114239 0.000495763 0.005862333 14 1 -0.001067522 -0.001709086 -0.001035883 15 1 0.002433676 0.000217594 0.000100423 16 6 -0.004993802 0.000919358 -0.000179817 17 1 -0.001151431 0.000878490 -0.004072889 18 1 0.002859396 0.000988262 0.002195756 19 6 -0.007196546 -0.010344682 -0.003524181 20 6 0.055450416 -0.005807064 0.035713334 21 8 -0.039526366 -0.006354950 -0.000602648 22 8 0.017692463 0.017849428 -0.005606516 23 8 -0.025145266 0.012749784 -0.026726575 ------------------------------------------------------------------- Cartesian Forces: Max 0.055450416 RMS 0.015566531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034751343 RMS 0.005965006 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 --- -0.15415 -0.01738 -0.00160 0.00257 0.00812 Eigenvalues --- 0.01215 0.01259 0.01641 0.01701 0.02164 Eigenvalues --- 0.02540 0.02925 0.03110 0.03140 0.03710 Eigenvalues --- 0.04145 0.04237 0.04488 0.04824 0.05165 Eigenvalues --- 0.05263 0.05478 0.05760 0.06031 0.06648 Eigenvalues --- 0.07284 0.07808 0.08403 0.09005 0.09627 Eigenvalues --- 0.09703 0.10408 0.10629 0.13029 0.13666 Eigenvalues --- 0.14736 0.16071 0.17552 0.18930 0.21179 Eigenvalues --- 0.22007 0.26989 0.28240 0.28734 0.29058 Eigenvalues --- 0.29281 0.29543 0.29584 0.29759 0.29845 Eigenvalues --- 0.29886 0.30084 0.30511 0.33433 0.34777 Eigenvalues --- 0.36593 0.41313 0.43288 0.47337 0.56627 Eigenvalues --- 0.67694 0.76407 0.82621 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 0.59056 0.45564 0.22357 -0.14809 0.14726 R1 D46 D20 R13 D6 1 -0.13911 -0.13407 0.12930 -0.12598 -0.11604 RFO step: Lambda0=1.204922371D-03 Lambda=-5.68899754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04728408 RMS(Int)= 0.00202300 Iteration 2 RMS(Cart)= 0.00201000 RMS(Int)= 0.00073378 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00073377 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59722 0.00224 0.00000 -0.00954 -0.00964 2.58758 R2 2.70390 -0.01820 0.00000 -0.03626 -0.03629 2.66761 R3 2.02687 0.00014 0.00000 -0.00065 -0.00065 2.02622 R4 4.03777 -0.00229 0.00000 0.14606 0.14626 4.18404 R5 2.03470 -0.00159 0.00000 -0.00317 -0.00317 2.03153 R6 2.87859 0.00026 0.00000 0.00181 0.00178 2.88036 R7 2.57674 0.00106 0.00000 0.00381 0.00388 2.58062 R8 4.79237 -0.00802 0.00000 -0.15490 -0.15491 4.63746 R9 2.03535 -0.00145 0.00000 -0.00278 -0.00278 2.03257 R10 2.86910 0.00169 0.00000 0.01043 0.01022 2.87931 R11 2.03112 -0.00153 0.00000 -0.00471 -0.00471 2.02640 R12 2.03145 -0.00308 0.00000 -0.00664 -0.00664 2.02481 R13 2.59302 0.00070 0.00000 -0.00682 -0.00615 2.58687 R14 2.83863 0.00550 0.00000 0.01711 0.01773 2.85636 R15 2.02404 -0.00078 0.00000 -0.00197 -0.00197 2.02207 R16 2.88612 -0.00753 0.00000 -0.02383 -0.02417 2.86195 R17 2.04530 -0.00131 0.00000 -0.00042 -0.00042 2.04487 R18 2.05572 -0.00015 0.00000 -0.00237 -0.00237 2.05335 R19 2.91401 0.00171 0.00000 0.01171 0.01142 2.92542 R20 2.04670 -0.00142 0.00000 -0.00164 -0.00164 2.04507 R21 2.05318 0.00042 0.00000 0.00161 0.00161 2.05480 R22 2.66303 -0.00406 0.00000 -0.00037 -0.00077 2.66226 R23 2.26747 -0.02182 0.00000 -0.02721 -0.02721 2.24026 R24 2.71229 -0.00816 0.00000 -0.04198 -0.04214 2.67015 R25 2.20708 0.03475 0.00000 0.02458 0.02458 2.23166 A1 2.06703 0.00214 0.00000 0.00836 0.00823 2.07526 A2 2.07479 0.00385 0.00000 0.00561 0.00420 2.07899 A3 2.08077 -0.00128 0.00000 0.01238 0.01104 2.09181 A4 1.74599 -0.00013 0.00000 -0.01572 -0.01595 1.73003 A5 2.03822 0.00184 0.00000 0.00927 0.00902 2.04724 A6 2.07886 -0.00291 0.00000 -0.00303 -0.00327 2.07558 A7 1.75768 -0.00135 0.00000 0.00321 0.00337 1.76105 A8 1.67947 0.00066 0.00000 -0.02266 -0.02254 1.65693 A9 2.04090 0.00146 0.00000 0.01218 0.01193 2.05283 A10 1.56860 0.00058 0.00000 0.02148 0.02201 1.59061 A11 2.08163 0.00191 0.00000 -0.00110 -0.00135 2.08027 A12 2.18184 -0.00394 0.00000 -0.01925 -0.01912 2.16273 A13 1.87406 -0.00225 0.00000 -0.02234 -0.02228 1.85178 A14 1.49670 0.00121 0.00000 0.01050 0.01042 1.50712 A15 1.99402 0.00191 0.00000 0.01661 0.01661 2.01063 A16 2.07149 0.00460 0.00000 0.01565 0.01540 2.08689 A17 2.08559 -0.00318 0.00000 0.00852 0.00683 2.09242 A18 2.07395 0.00257 0.00000 0.00356 0.00177 2.07572 A19 1.68133 -0.00260 0.00000 0.01675 0.01699 1.69832 A20 1.96881 -0.00020 0.00000 -0.05196 -0.05157 1.91723 A21 1.70786 0.00234 0.00000 -0.02909 -0.02950 1.67836 A22 2.11470 0.00225 0.00000 0.01938 0.01908 2.13378 A23 2.07060 0.00194 0.00000 0.01379 0.01355 2.08415 A24 1.86670 -0.00354 0.00000 0.00932 0.00768 1.87438 A25 1.74768 0.00071 0.00000 0.05630 0.05612 1.80380 A26 1.64768 -0.00410 0.00000 -0.02739 -0.02869 1.61899 A27 2.07938 -0.00206 0.00000 -0.05892 -0.05913 2.02025 A28 2.09462 0.00519 0.00000 0.02648 0.02691 2.12153 A29 1.86534 -0.00092 0.00000 -0.01158 -0.01079 1.85455 A30 2.01597 0.00079 0.00000 0.01330 0.01192 2.02790 A31 1.95264 -0.00140 0.00000 -0.00605 -0.00620 1.94644 A32 1.82864 0.00305 0.00000 0.01592 0.01605 1.84469 A33 1.95320 -0.00078 0.00000 -0.00189 -0.00207 1.95113 A34 1.85195 -0.00025 0.00000 0.00194 0.00195 1.85390 A35 1.97936 -0.00044 0.00000 -0.00995 -0.00992 1.96944 A36 1.88736 0.00023 0.00000 0.00290 0.00285 1.89020 A37 1.95295 -0.00046 0.00000 0.00438 0.00446 1.95741 A38 1.97423 -0.00151 0.00000 -0.00118 -0.00109 1.97313 A39 1.80972 0.00248 0.00000 0.00206 0.00193 1.81165 A40 1.96075 -0.00011 0.00000 -0.00204 -0.00214 1.95861 A41 1.88716 -0.00013 0.00000 -0.00390 -0.00386 1.88330 A42 1.86846 0.00004 0.00000 0.00064 0.00065 1.86911 A43 1.80446 0.00615 0.00000 0.00266 0.00162 1.80607 A44 2.31482 -0.00117 0.00000 0.00894 0.00958 2.32440 A45 2.15589 -0.00546 0.00000 -0.01207 -0.01156 2.14433 A46 1.79774 0.01003 0.00000 0.03904 0.03776 1.83550 A47 2.25470 0.01485 0.00000 0.08251 0.08293 2.33762 A48 2.20953 -0.02230 0.00000 -0.11023 -0.11118 2.09835 A49 1.83518 -0.00172 0.00000 0.01170 0.01136 1.84654 D1 -1.21076 0.00212 0.00000 0.01521 0.01521 -1.19555 D2 -3.08698 0.00314 0.00000 0.01745 0.01760 -3.06937 D3 0.58660 0.00191 0.00000 -0.02223 -0.02194 0.56466 D4 2.30031 -0.01139 0.00000 -0.06452 -0.06465 2.23566 D5 0.42410 -0.01037 0.00000 -0.06228 -0.06227 0.36183 D6 -2.18551 -0.01159 0.00000 -0.10195 -0.10181 -2.28732 D7 -0.01061 0.00009 0.00000 0.03078 0.03076 0.02015 D8 -2.80709 -0.01320 0.00000 -0.05850 -0.05900 -2.86609 D9 2.76021 0.01475 0.00000 0.10932 0.10974 2.86996 D10 -0.03626 0.00146 0.00000 0.02004 0.01999 -0.01628 D11 3.03096 -0.00112 0.00000 0.00025 0.00064 3.03160 D12 0.80225 -0.00208 0.00000 -0.00879 -0.00809 0.79416 D13 -1.15544 0.00079 0.00000 0.01215 0.01198 -1.14346 D14 -1.15879 0.00038 0.00000 0.00609 0.00618 -1.15261 D15 2.89568 -0.00058 0.00000 -0.00295 -0.00255 2.89313 D16 0.93799 0.00229 0.00000 0.01799 0.01752 0.95551 D17 0.91765 0.00177 0.00000 0.01326 0.01318 0.93083 D18 -1.31106 0.00081 0.00000 0.00422 0.00445 -1.30661 D19 3.01443 0.00368 0.00000 0.02516 0.02452 3.03895 D20 -0.78579 -0.00020 0.00000 0.01631 0.01619 -0.76960 D21 -3.02153 0.00163 0.00000 0.01636 0.01624 -3.00529 D22 1.24395 0.00084 0.00000 0.01495 0.01485 1.25880 D23 1.04951 -0.00073 0.00000 -0.01670 -0.01670 1.03281 D24 -1.18623 0.00110 0.00000 -0.01664 -0.01665 -1.20288 D25 3.07925 0.00032 0.00000 -0.01805 -0.01804 3.06121 D26 2.88859 -0.00154 0.00000 -0.02256 -0.02259 2.86600 D27 0.65285 0.00029 0.00000 -0.02250 -0.02254 0.63031 D28 -1.36486 -0.00050 0.00000 -0.02391 -0.02393 -1.38878 D29 1.13638 -0.00049 0.00000 -0.00212 -0.00271 1.13367 D30 -2.34800 0.01156 0.00000 0.08754 0.08717 -2.26083 D31 3.05528 -0.00238 0.00000 -0.01555 -0.01580 3.03947 D32 -0.42911 0.00967 0.00000 0.07411 0.07407 -0.35503 D33 -0.34236 -0.00264 0.00000 -0.03136 -0.03135 -0.37371 D34 2.45644 0.00941 0.00000 0.05830 0.05853 2.51497 D35 -1.19807 0.00530 0.00000 0.01165 0.01160 -1.18647 D36 2.96348 0.00083 0.00000 -0.02000 -0.01983 2.94365 D37 0.82530 0.00369 0.00000 0.00942 0.00788 0.83319 D38 2.97728 0.00347 0.00000 0.00912 0.00945 2.98672 D39 0.85565 -0.00100 0.00000 -0.02253 -0.02199 0.83366 D40 -1.28253 0.00186 0.00000 0.00690 0.00573 -1.27681 D41 0.98590 0.00122 0.00000 -0.01024 -0.00967 0.97624 D42 -1.13573 -0.00324 0.00000 -0.04189 -0.04110 -1.17683 D43 3.00928 -0.00038 0.00000 -0.01247 -0.01339 2.99589 D44 2.34625 -0.00022 0.00000 0.00014 0.00004 2.34629 D45 -1.93808 0.00053 0.00000 0.00850 0.00840 -1.92968 D46 0.10293 0.00220 0.00000 0.02032 0.02023 0.12316 D47 0.83017 -0.00223 0.00000 -0.03577 -0.03573 0.79444 D48 2.82903 -0.00148 0.00000 -0.02742 -0.02737 2.80166 D49 -1.41315 0.00019 0.00000 -0.01560 -0.01554 -1.42869 D50 -1.04008 -0.00042 0.00000 -0.01696 -0.01703 -1.05711 D51 0.95878 0.00033 0.00000 -0.00860 -0.00867 0.95011 D52 2.99979 0.00200 0.00000 0.00321 0.00316 3.00294 D53 0.21422 -0.00117 0.00000 0.00334 0.00303 0.21725 D54 1.97961 -0.00408 0.00000 0.01366 0.01372 1.99333 D55 -1.96447 0.00120 0.00000 0.04705 0.04719 -1.91728 D56 -1.76167 0.00094 0.00000 0.01004 0.00997 -1.75170 D57 0.00372 -0.00197 0.00000 0.02036 0.02066 0.02439 D58 2.34282 0.00331 0.00000 0.05375 0.05413 2.39695 D59 2.07207 -0.00038 0.00000 -0.04878 -0.04918 2.02289 D60 -2.44572 -0.00330 0.00000 -0.03846 -0.03849 -2.48421 D61 -0.10662 0.00198 0.00000 -0.00507 -0.00502 -0.11164 D62 2.52025 -0.00878 0.00000 -0.10375 -0.10290 2.41735 D63 -0.48473 -0.00452 0.00000 -0.09866 -0.09864 -0.58337 D64 -1.98855 -0.00995 0.00000 -0.09775 -0.09725 -2.08580 D65 1.28965 -0.00569 0.00000 -0.09266 -0.09298 1.19667 D66 0.48148 -0.00844 0.00000 -0.03802 -0.03742 0.44406 D67 -2.52350 -0.00417 0.00000 -0.03293 -0.03315 -2.55666 D68 -2.25583 0.00580 0.00000 0.00694 0.00700 -2.24883 D69 1.09768 -0.00371 0.00000 -0.03236 -0.03438 1.06330 D70 -0.29561 0.00489 0.00000 0.03739 0.03753 -0.25809 D71 3.05789 -0.00462 0.00000 -0.00191 -0.00385 3.05404 D72 2.08461 0.01226 0.00000 0.07668 0.07754 2.16214 D73 -0.84507 0.00274 0.00000 0.03738 0.03616 -0.80891 D74 0.41765 -0.00109 0.00000 -0.01366 -0.01387 0.40378 D75 2.66054 -0.00364 0.00000 -0.01329 -0.01340 2.64714 D76 -1.56461 -0.00375 0.00000 -0.01620 -0.01631 -1.58091 D77 -1.81146 0.00189 0.00000 0.00468 0.00455 -1.80691 D78 0.43143 -0.00067 0.00000 0.00505 0.00502 0.43645 D79 2.48947 -0.00077 0.00000 0.00215 0.00211 2.49158 D80 2.42296 0.00231 0.00000 0.00627 0.00615 2.42911 D81 -1.61733 -0.00025 0.00000 0.00664 0.00662 -1.61072 D82 0.44071 -0.00035 0.00000 0.00374 0.00371 0.44442 D83 -0.67210 0.01334 0.00000 0.06768 0.06619 -0.60591 D84 2.34901 0.00989 0.00000 0.06516 0.06447 2.41348 D85 0.60330 -0.01089 0.00000 -0.05735 -0.05729 0.54601 D86 -2.74278 0.00422 0.00000 0.01145 0.00528 -2.73750 Item Value Threshold Converged? Maximum Force 0.034751 0.000450 NO RMS Force 0.005965 0.000300 NO Maximum Displacement 0.214916 0.001800 NO RMS Displacement 0.047686 0.001200 NO Predicted change in Energy=-2.460598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670385 -1.904526 0.070618 2 6 0 -1.357535 -2.177819 0.347545 3 6 0 -2.259011 0.408914 0.559471 4 6 0 -3.131216 -0.575838 0.192874 5 1 0 -3.374529 -2.712211 0.031904 6 1 0 -4.184221 -0.376928 0.231582 7 6 0 -0.413135 -1.128423 -1.358063 8 1 0 0.605266 -1.260318 -1.052216 9 6 0 -0.975542 0.110248 -1.510746 10 1 0 -0.411020 1.005097 -1.350969 11 1 0 -2.592126 1.431620 0.558962 12 1 0 -1.017547 -3.183935 0.180675 13 6 0 -0.948558 0.153818 1.293774 14 1 0 -0.132305 0.712419 0.854871 15 1 0 -1.088677 0.556025 2.293409 16 6 0 -0.643777 -1.358957 1.416784 17 1 0 0.418513 -1.559774 1.465537 18 1 0 -1.079020 -1.713002 2.348206 19 6 0 -0.986255 -2.020769 -2.435071 20 6 0 -1.789176 0.052105 -2.786782 21 8 0 -1.352081 -1.115912 -3.451015 22 8 0 -1.253345 -3.175093 -2.475007 23 8 0 -2.518596 0.806450 -3.328575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369289 0.000000 3 C 2.400044 2.747501 0.000000 4 C 1.411639 2.395040 1.365603 0.000000 5 H 1.072228 2.110325 3.356208 2.156202 0.000000 6 H 2.156656 3.353627 2.105112 1.072326 2.479722 7 C 2.781841 2.214096 3.073695 3.177848 3.634591 8 H 3.522164 2.579481 3.686184 3.997506 4.372880 9 C 3.071240 2.972275 2.454036 2.831954 4.012628 10 H 3.948613 3.729852 2.724020 3.504607 4.951071 11 H 3.372606 3.820597 1.075589 2.110574 4.249856 12 H 2.093054 1.075038 3.820116 3.357070 2.408324 13 C 2.949166 2.549342 1.523668 2.551152 3.961285 14 H 3.728982 3.179944 2.168468 3.330362 4.787211 15 H 3.673815 3.366389 2.097109 3.140912 4.584855 16 C 2.493381 1.524223 2.543489 2.880726 3.347566 17 H 3.406749 2.187745 3.444680 3.897227 4.215517 18 H 2.785055 2.072745 3.015705 3.185923 3.410724 19 C 3.021305 2.811666 4.060855 3.687110 3.502558 20 C 3.573467 3.870773 3.397861 3.327722 4.254383 21 O 3.842100 3.944203 4.385387 4.090835 4.332343 22 O 3.178450 2.995365 4.802554 4.171345 3.316366 23 O 4.350511 4.875222 3.916928 3.832314 4.940285 6 7 8 9 10 6 H 0.000000 7 C 4.160866 0.000000 8 H 5.036636 1.071485 0.000000 9 C 3.683567 1.368912 2.141881 0.000000 10 H 4.318739 2.133532 2.500839 1.070032 0.000000 11 H 2.431623 3.869988 4.479480 2.939908 2.930355 12 H 4.231986 2.637832 2.802470 3.703284 4.501310 13 C 3.446660 2.993837 3.149257 2.804989 2.829892 14 H 4.241839 2.892169 2.841247 2.582597 2.242560 15 H 3.834571 4.077618 4.166743 3.831856 3.733949 16 C 3.860548 2.793943 2.768717 3.292274 3.647380 17 H 4.909881 2.974965 2.542366 3.686546 3.898640 18 H 3.988417 3.810717 3.821598 4.269246 4.638769 19 C 4.476633 1.511520 2.241319 2.322869 3.265277 20 C 3.876961 2.308327 3.234892 1.514479 2.206596 21 O 4.704109 2.293954 3.099403 2.325918 3.129612 22 O 4.872924 2.478381 3.024091 3.435176 4.409870 23 O 4.104803 3.472696 4.383133 2.483991 2.896940 11 12 13 14 15 11 H 0.000000 12 H 4.891395 0.000000 13 C 2.207723 3.519140 0.000000 14 H 2.579832 4.052132 1.082099 0.000000 15 H 2.456691 4.296046 1.086588 1.734502 0.000000 16 C 3.509878 2.235669 1.548067 2.206343 2.152572 17 H 4.339846 2.520126 2.198814 2.416439 2.726463 18 H 3.921674 2.620232 2.147991 3.001498 2.269709 19 C 4.843763 2.862877 4.316774 4.361567 5.385989 20 C 3.706992 4.457933 4.167484 4.054981 5.152958 21 O 4.909944 4.192589 4.928293 4.834388 5.988587 22 O 5.676188 2.666144 5.037684 5.239997 6.056909 23 O 3.938171 5.521880 4.925146 4.817100 5.806384 16 17 18 19 20 16 C 0.000000 17 H 1.082203 0.000000 18 H 1.087351 1.745047 0.000000 19 C 3.923273 4.171406 4.794066 0.000000 20 C 4.579629 5.055122 5.476132 2.250597 0.000000 21 O 4.925062 5.244473 5.836270 1.408807 1.412984 22 O 4.337736 4.575177 5.042964 1.185494 3.286202 23 O 5.542776 6.099929 6.375411 3.337601 1.180944 21 22 23 21 O 0.000000 22 O 2.280913 0.000000 23 O 2.251938 4.264050 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 1.013476 -0.619339 1.411107 2 6 0 1.316555 -1.284403 0.253184 3 6 0 1.570747 1.450207 0.330995 4 6 0 1.157490 0.784413 1.449391 5 1 0 0.936609 -1.173112 2.326038 6 1 0 1.174544 1.294270 2.392597 7 6 0 -0.337615 -0.545286 -1.019472 8 1 0 -0.009520 -0.986395 -1.939176 9 6 0 -0.473204 0.808201 -0.865827 10 1 0 -0.276686 1.485575 -1.670510 11 1 0 1.587593 2.525648 0.336900 12 1 0 1.133029 -2.343414 0.230368 13 6 0 2.331308 0.795746 -0.815648 14 1 0 1.927420 1.085934 -1.776691 15 1 0 3.336900 1.205172 -0.772875 16 6 0 2.423814 -0.739717 -0.641551 17 1 0 2.494351 -1.255647 -1.590237 18 1 0 3.334704 -0.959323 -0.089840 19 6 0 -1.450932 -1.202703 -0.236516 20 6 0 -1.770477 1.021727 -0.114073 21 8 0 -2.452674 -0.212955 -0.195877 22 8 0 -1.526701 -2.219805 0.367768 23 8 0 -2.311364 1.971288 0.333594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866331 0.7739858 0.6198531 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 806.4686509615 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= 3.94D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.007898 0.007000 0.000722 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) = -605.547485125 A.U. after 15 cycles NFock= 15 Conv=0.88D-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 -0.007007101 0.006602025 0.036772953 2 6 0.006391631 -0.001362310 -0.011629720 3 6 0.006755792 0.004305134 -0.022431177 4 6 0.003052866 -0.012947864 0.033937284 5 1 0.000883358 0.000085860 -0.024284655 6 1 -0.000440689 0.003489431 -0.020373286 7 6 -0.000807993 -0.003757779 -0.002189726 8 1 -0.005395219 -0.007358475 0.009684208 9 6 0.009579791 -0.003330870 -0.017633777 10 1 -0.010395487 0.003937017 0.009334764 11 1 -0.000656689 -0.001036326 0.000886910 12 1 0.001716308 0.000949197 0.002543917 13 6 -0.002223826 -0.000314059 0.003506982 14 1 -0.000656465 -0.001249563 -0.000097602 15 1 0.001351775 -0.000118381 0.000363995 16 6 -0.005548355 0.001669005 -0.000669080 17 1 -0.000644763 0.000982657 -0.003695538 18 1 0.002845015 0.000819780 0.001508773 19 6 -0.001563422 0.015310147 -0.001451041 20 6 0.023563488 0.006062005 -0.002986889 21 8 -0.022733729 -0.016740484 0.011579193 22 8 0.012369723 -0.008261030 -0.004172886 23 8 -0.010436009 0.012264885 0.001496400 ------------------------------------------------------------------- Cartesian Forces: Max 0.036772953 RMS 0.010579794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013593733 RMS 0.003894421 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 --- -0.15598 -0.02824 0.00137 0.00355 0.00573 Eigenvalues --- 0.01200 0.01253 0.01632 0.01710 0.02140 Eigenvalues --- 0.02542 0.02920 0.03097 0.03234 0.03713 Eigenvalues --- 0.04142 0.04251 0.04582 0.05140 0.05238 Eigenvalues --- 0.05303 0.05553 0.05777 0.05986 0.07161 Eigenvalues --- 0.07738 0.08244 0.08957 0.09166 0.09646 Eigenvalues --- 0.10341 0.10584 0.11697 0.12877 0.13670 Eigenvalues --- 0.14753 0.16102 0.17689 0.19210 0.21847 Eigenvalues --- 0.23021 0.26949 0.28236 0.28750 0.29128 Eigenvalues --- 0.29296 0.29559 0.29589 0.29756 0.29848 Eigenvalues --- 0.29886 0.30149 0.30572 0.33419 0.34817 Eigenvalues --- 0.36578 0.41276 0.43139 0.47176 0.56702 Eigenvalues --- 0.68273 0.76658 0.82679 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 0.60389 0.42783 0.21926 -0.15119 0.14041 R1 D20 D6 D46 R13 1 -0.13900 0.13048 -0.12966 -0.12726 -0.12657 RFO step: Lambda0=2.356136164D-05 Lambda=-4.86173070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.07137614 RMS(Int)= 0.00377050 Iteration 2 RMS(Cart)= 0.00398964 RMS(Int)= 0.00116291 Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00116286 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58758 0.00167 0.00000 0.00866 0.00902 2.59660 R2 2.66761 -0.00551 0.00000 -0.04836 -0.04778 2.61983 R3 2.02622 0.00023 0.00000 -0.00379 -0.00379 2.02243 R4 4.18404 -0.00303 0.00000 0.05096 0.05146 4.23550 R5 2.03153 -0.00074 0.00000 -0.00483 -0.00483 2.02670 R6 2.88036 -0.00113 0.00000 -0.00740 -0.00741 2.87296 R7 2.58062 -0.00084 0.00000 0.00502 0.00522 2.58583 R8 4.63746 -0.00541 0.00000 -0.16607 -0.16699 4.47046 R9 2.03257 -0.00078 0.00000 -0.00411 -0.00411 2.02846 R10 2.87931 0.00003 0.00000 0.00471 0.00487 2.88418 R11 2.02640 0.00034 0.00000 -0.00481 -0.00481 2.02159 R12 2.02481 -0.00146 0.00000 -0.00533 -0.00533 2.01948 R13 2.58687 0.00137 0.00000 -0.01981 -0.02089 2.56598 R14 2.85636 -0.00090 0.00000 -0.04266 -0.04345 2.81291 R15 2.02207 -0.00080 0.00000 -0.00698 -0.00698 2.01509 R16 2.86195 -0.00571 0.00000 0.01017 0.01056 2.87251 R17 2.04487 -0.00110 0.00000 -0.00251 -0.00251 2.04236 R18 2.05335 0.00012 0.00000 -0.00133 -0.00133 2.05202 R19 2.92542 -0.00051 0.00000 0.00006 0.00017 2.92559 R20 2.04507 -0.00098 0.00000 -0.00259 -0.00259 2.04248 R21 2.05480 -0.00011 0.00000 0.00008 0.00008 2.05488 R22 2.66226 -0.00350 0.00000 0.00193 0.00259 2.66484 R23 2.24026 0.00540 0.00000 0.01656 0.01656 2.25682 R24 2.67015 0.00457 0.00000 -0.00610 -0.00594 2.66421 R25 2.23166 0.01359 0.00000 0.01102 0.01102 2.24268 A1 2.07526 0.00065 0.00000 0.00789 0.00768 2.08294 A2 2.07899 0.00351 0.00000 0.01930 0.01457 2.09356 A3 2.09181 -0.00109 0.00000 0.01081 0.00597 2.09778 A4 1.73003 -0.00130 0.00000 -0.02443 -0.02375 1.70629 A5 2.04724 0.00174 0.00000 0.01956 0.01883 2.06607 A6 2.07558 -0.00181 0.00000 -0.01740 -0.01742 2.05816 A7 1.76105 -0.00109 0.00000 -0.01195 -0.01211 1.74894 A8 1.65693 0.00113 0.00000 0.00505 0.00464 1.66157 A9 2.05283 0.00064 0.00000 0.01266 0.01288 2.06571 A10 1.59061 0.00050 0.00000 0.01408 0.01488 1.60549 A11 2.08027 0.00125 0.00000 0.00907 0.00848 2.08875 A12 2.16273 -0.00209 0.00000 -0.02690 -0.02689 2.13583 A13 1.85178 -0.00245 0.00000 -0.03170 -0.03159 1.82019 A14 1.50712 0.00210 0.00000 0.03303 0.03294 1.54006 A15 2.01063 0.00068 0.00000 0.01219 0.01253 2.02316 A16 2.08689 0.00161 0.00000 0.01343 0.01269 2.09958 A17 2.09242 -0.00184 0.00000 0.01153 0.00657 2.09899 A18 2.07572 0.00262 0.00000 0.00974 0.00471 2.08043 A19 1.69832 -0.00325 0.00000 -0.01689 -0.01669 1.68163 A20 1.91723 0.00189 0.00000 -0.01703 -0.01791 1.89932 A21 1.67836 0.00037 0.00000 -0.01202 -0.01081 1.66754 A22 2.13378 0.00094 0.00000 0.02303 0.02325 2.15702 A23 2.08415 0.00133 0.00000 0.01067 0.01055 2.09469 A24 1.87438 -0.00141 0.00000 -0.00456 -0.00594 1.86844 A25 1.80380 -0.00132 0.00000 0.03173 0.03251 1.83632 A26 1.61899 -0.00287 0.00000 -0.05048 -0.05166 1.56733 A27 2.02025 -0.00375 0.00000 -0.08398 -0.08424 1.93601 A28 2.12153 0.00266 0.00000 0.02774 0.02697 2.14850 A29 1.85455 0.00364 0.00000 0.04555 0.04574 1.90028 A30 2.02790 -0.00026 0.00000 0.00387 -0.00148 2.02642 A31 1.94644 -0.00129 0.00000 -0.01248 -0.01266 1.93377 A32 1.84469 0.00198 0.00000 0.02275 0.02271 1.86741 A33 1.95113 0.00052 0.00000 0.00338 0.00318 1.95430 A34 1.85390 -0.00001 0.00000 0.00220 0.00233 1.85623 A35 1.96944 -0.00106 0.00000 -0.01887 -0.01898 1.95046 A36 1.89020 0.00009 0.00000 0.00664 0.00645 1.89665 A37 1.95741 0.00003 0.00000 0.00160 0.00137 1.95878 A38 1.97313 -0.00112 0.00000 -0.00970 -0.00967 1.96347 A39 1.81165 0.00179 0.00000 0.01480 0.01475 1.82640 A40 1.95861 -0.00083 0.00000 -0.01071 -0.01069 1.94792 A41 1.88330 0.00033 0.00000 0.00484 0.00476 1.88806 A42 1.86911 0.00010 0.00000 0.00218 0.00223 1.87133 A43 1.80607 0.00306 0.00000 0.01977 0.01788 1.82395 A44 2.32440 -0.00322 0.00000 -0.01967 -0.01908 2.30531 A45 2.14433 -0.00010 0.00000 0.00305 0.00404 2.14837 A46 1.83550 -0.00068 0.00000 -0.04180 -0.04320 1.79230 A47 2.33762 -0.00747 0.00000 -0.08404 -0.08370 2.25392 A48 2.09835 0.00930 0.00000 0.12953 0.13051 2.22885 A49 1.84654 0.00255 0.00000 0.04832 0.04687 1.89341 D1 -1.19555 0.00131 0.00000 0.01747 0.01740 -1.17814 D2 -3.06937 0.00279 0.00000 0.03948 0.03986 -3.02951 D3 0.56466 0.00138 0.00000 0.00422 0.00470 0.56937 D4 2.23566 -0.01019 0.00000 -0.12885 -0.12950 2.10616 D5 0.36183 -0.00871 0.00000 -0.10684 -0.10704 0.25479 D6 -2.28732 -0.01012 0.00000 -0.14210 -0.14220 -2.42952 D7 0.02015 0.00013 0.00000 0.02699 0.02720 0.04735 D8 -2.86609 -0.01085 0.00000 -0.12879 -0.12910 -2.99519 D9 2.86996 0.01250 0.00000 0.17584 0.17592 3.04588 D10 -0.01628 0.00151 0.00000 0.02006 0.01962 0.00334 D11 3.03160 -0.00049 0.00000 -0.00224 -0.00175 3.02985 D12 0.79416 -0.00060 0.00000 -0.01172 -0.01155 0.78261 D13 -1.14346 0.00030 0.00000 0.00275 0.00370 -1.13976 D14 -1.15261 0.00061 0.00000 0.00722 0.00750 -1.14511 D15 2.89313 0.00051 0.00000 -0.00226 -0.00230 2.89083 D16 0.95551 0.00141 0.00000 0.01220 0.01295 0.96846 D17 0.93083 0.00136 0.00000 0.01926 0.01958 0.95041 D18 -1.30661 0.00125 0.00000 0.00978 0.00978 -1.29683 D19 3.03895 0.00215 0.00000 0.02424 0.02503 3.06398 D20 -0.76960 -0.00030 0.00000 -0.00741 -0.00775 -0.77734 D21 -3.00529 0.00178 0.00000 0.01425 0.01382 -2.99147 D22 1.25880 0.00114 0.00000 0.00755 0.00717 1.26597 D23 1.03281 -0.00155 0.00000 -0.03667 -0.03621 0.99660 D24 -1.20288 0.00053 0.00000 -0.01501 -0.01465 -1.21753 D25 3.06121 -0.00011 0.00000 -0.02170 -0.02130 3.03991 D26 2.86600 -0.00201 0.00000 -0.04467 -0.04456 2.82144 D27 0.63031 0.00006 0.00000 -0.02301 -0.02299 0.60732 D28 -1.38878 -0.00058 0.00000 -0.02971 -0.02964 -1.41843 D29 1.13367 0.00064 0.00000 -0.00213 -0.00306 1.13061 D30 -2.26083 0.01087 0.00000 0.15241 0.15184 -2.10899 D31 3.03947 -0.00165 0.00000 -0.02871 -0.02915 3.01033 D32 -0.35503 0.00858 0.00000 0.12583 0.12576 -0.22928 D33 -0.37371 -0.00227 0.00000 -0.05202 -0.05207 -0.42578 D34 2.51497 0.00796 0.00000 0.10252 0.10283 2.61780 D35 -1.18647 0.00195 0.00000 0.00785 0.00696 -1.17951 D36 2.94365 0.00035 0.00000 -0.01211 -0.01120 2.93246 D37 0.83319 0.00364 0.00000 0.04222 0.03944 0.87263 D38 2.98672 0.00093 0.00000 -0.00045 -0.00076 2.98596 D39 0.83366 -0.00067 0.00000 -0.02041 -0.01892 0.81474 D40 -1.27681 0.00263 0.00000 0.03392 0.03171 -1.24509 D41 0.97624 -0.00022 0.00000 -0.02063 -0.02049 0.95574 D42 -1.17683 -0.00182 0.00000 -0.04060 -0.03865 -1.21548 D43 2.99589 0.00148 0.00000 0.01373 0.01199 3.00788 D44 2.34629 0.00044 0.00000 0.00738 0.00709 2.35338 D45 -1.92968 0.00092 0.00000 0.01671 0.01630 -1.91338 D46 0.12316 0.00248 0.00000 0.04005 0.03979 0.16295 D47 0.79444 -0.00174 0.00000 -0.03392 -0.03346 0.76098 D48 2.80166 -0.00126 0.00000 -0.02460 -0.02425 2.77741 D49 -1.42869 0.00030 0.00000 -0.00125 -0.00076 -1.42945 D50 -1.05711 -0.00006 0.00000 -0.01522 -0.01531 -1.07243 D51 0.95011 0.00042 0.00000 -0.00590 -0.00610 0.94400 D52 3.00294 0.00198 0.00000 0.01744 0.01739 3.02033 D53 0.21725 -0.00080 0.00000 0.00557 0.00598 0.22322 D54 1.99333 -0.00424 0.00000 -0.02481 -0.02545 1.96788 D55 -1.91728 0.00245 0.00000 0.06448 0.06432 -1.85296 D56 -1.75170 0.00139 0.00000 0.02753 0.02871 -1.72299 D57 0.02439 -0.00205 0.00000 -0.00284 -0.00271 0.02167 D58 2.39695 0.00464 0.00000 0.08644 0.08706 2.48401 D59 2.02289 -0.00024 0.00000 -0.01712 -0.01595 2.00694 D60 -2.48421 -0.00368 0.00000 -0.04749 -0.04737 -2.53158 D61 -0.11164 0.00301 0.00000 0.04179 0.04240 -0.06925 D62 2.41735 -0.00599 0.00000 -0.11606 -0.11618 2.30116 D63 -0.58337 -0.00398 0.00000 -0.14364 -0.14333 -0.72669 D64 -2.08580 -0.00926 0.00000 -0.14058 -0.13995 -2.22575 D65 1.19667 -0.00725 0.00000 -0.16817 -0.16710 1.02957 D66 0.44406 -0.00782 0.00000 -0.09192 -0.09146 0.35260 D67 -2.55666 -0.00581 0.00000 -0.11950 -0.11860 -2.67526 D68 -2.24883 0.00521 0.00000 -0.00197 -0.00056 -2.24939 D69 1.06330 -0.00428 0.00000 -0.04326 -0.04097 1.02233 D70 -0.25809 0.00397 0.00000 0.02222 0.02140 -0.23669 D71 3.05404 -0.00553 0.00000 -0.01907 -0.01902 3.03503 D72 2.16214 0.01160 0.00000 0.11667 0.11658 2.27872 D73 -0.80891 0.00210 0.00000 0.07537 0.07617 -0.73274 D74 0.40378 -0.00090 0.00000 -0.00902 -0.00915 0.39463 D75 2.64714 -0.00312 0.00000 -0.03003 -0.03005 2.61708 D76 -1.58091 -0.00327 0.00000 -0.03051 -0.03055 -1.61146 D77 -1.80691 0.00127 0.00000 0.02044 0.02031 -1.78660 D78 0.43645 -0.00094 0.00000 -0.00057 -0.00060 0.43585 D79 2.49158 -0.00109 0.00000 -0.00105 -0.00109 2.49049 D80 2.42911 0.00185 0.00000 0.02456 0.02449 2.45360 D81 -1.61072 -0.00036 0.00000 0.00355 0.00359 -1.60713 D82 0.44442 -0.00051 0.00000 0.00307 0.00310 0.44752 D83 -0.60591 0.00981 0.00000 0.08506 0.08744 -0.51847 D84 2.41348 0.00770 0.00000 0.10644 0.10893 2.52242 D85 0.54601 -0.00889 0.00000 -0.08014 -0.07948 0.46653 D86 -2.73750 -0.00282 0.00000 -0.06823 -0.06511 -2.80261 Item Value Threshold Converged? Maximum Force 0.013594 0.000450 NO RMS Force 0.003894 0.000300 NO Maximum Displacement 0.420072 0.001800 NO RMS Displacement 0.071045 0.001200 NO Predicted change in Energy=-3.007423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657754 -1.898564 0.070946 2 6 0 -1.350259 -2.195273 0.371721 3 6 0 -2.217089 0.412719 0.485933 4 6 0 -3.093766 -0.585442 0.158018 5 1 0 -3.359471 -2.688555 -0.099014 6 1 0 -4.133713 -0.354972 0.058929 7 6 0 -0.394256 -1.137746 -1.357801 8 1 0 0.615999 -1.280966 -1.040128 9 6 0 -0.971658 0.083188 -1.498177 10 1 0 -0.452107 0.997080 -1.319431 11 1 0 -2.533877 1.436951 0.432859 12 1 0 -1.001785 -3.194825 0.199447 13 6 0 -0.938178 0.150096 1.276397 14 1 0 -0.099212 0.665964 0.831332 15 1 0 -1.078218 0.586559 2.260790 16 6 0 -0.659272 -1.363848 1.440642 17 1 0 0.400072 -1.568873 1.503559 18 1 0 -1.106709 -1.691705 2.375916 19 6 0 -0.977460 -2.019530 -2.405680 20 6 0 -1.883730 0.059055 -2.713968 21 8 0 -1.497350 -1.128906 -3.367500 22 8 0 -1.133162 -3.202314 -2.460738 23 8 0 -2.631325 0.893098 -3.106283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374062 0.000000 3 C 2.389232 2.750647 0.000000 4 C 1.386353 2.382654 1.368362 0.000000 5 H 1.070224 2.121757 3.356352 2.135356 0.000000 6 H 2.135714 3.351442 2.108348 1.069779 2.463738 7 C 2.782730 2.241328 3.020930 3.144853 3.575199 8 H 3.511890 2.587556 3.636457 3.960008 4.321037 9 C 3.038487 2.971741 2.365667 2.773696 3.916869 10 H 3.896509 3.722606 2.591521 3.415493 4.850370 11 H 3.357377 3.820699 1.073416 2.116385 4.240788 12 H 2.106903 1.072482 3.817514 3.344694 2.429830 13 C 2.933779 2.547352 1.526243 2.537390 3.976475 14 H 3.701503 3.156428 2.160749 3.314622 4.769447 15 H 3.669631 3.373600 2.115979 3.139693 4.636719 16 C 2.481113 1.520303 2.548421 2.859685 3.378826 17 H 3.392842 2.176486 3.436830 3.870984 4.237463 18 H 2.785932 2.080792 3.038680 3.176678 3.491980 19 C 2.995279 2.807815 3.976675 3.620484 3.382643 20 C 3.491007 3.858505 3.236599 3.182431 4.070031 21 O 3.709692 3.891086 4.212313 3.908091 4.072222 22 O 3.230103 3.013982 4.788135 4.189256 3.286052 23 O 4.229522 4.824487 3.647790 3.613252 4.733085 6 7 8 9 10 6 H 0.000000 7 C 4.074727 0.000000 8 H 4.962374 1.068664 0.000000 9 C 3.551782 1.357858 2.142750 0.000000 10 H 4.157180 2.135955 2.531473 1.066341 0.000000 11 H 2.431108 3.796513 4.413443 2.828799 2.756406 12 H 4.230069 2.650601 2.795823 3.691640 4.492350 13 C 3.456699 2.982179 3.135234 2.775583 2.773441 14 H 4.232744 2.851793 2.793640 2.554878 2.204530 15 H 3.882104 4.066355 4.153803 3.794018 3.657667 16 C 3.872816 2.820043 2.790592 3.290616 3.637980 17 H 4.910776 3.000701 2.569019 3.690713 3.908912 18 H 4.039559 3.841238 3.847829 4.263459 4.616672 19 C 4.336702 1.488529 2.224708 2.290201 3.248980 20 C 3.594830 2.343087 3.293333 1.520068 2.207752 21 O 4.392016 2.292550 3.147384 2.289082 3.131603 22 O 4.843489 2.454566 2.961297 3.427409 4.404695 23 O 3.719330 3.490844 4.420482 2.448766 2.820043 11 12 13 14 15 11 H 0.000000 12 H 4.884172 0.000000 13 C 2.216711 3.514593 0.000000 14 H 2.584724 4.014923 1.080772 0.000000 15 H 2.486653 4.307417 1.085883 1.734390 0.000000 16 C 3.517704 2.238383 1.548157 2.192045 2.156907 17 H 4.334678 2.511898 2.190289 2.386560 2.721145 18 H 3.949781 2.647149 2.151645 2.993225 2.281349 19 C 4.735715 2.858076 4.273934 4.296678 5.345821 20 C 3.496256 4.455732 4.101874 4.015220 5.067083 21 O 4.701142 4.151713 4.849155 4.775619 5.898826 22 O 5.644261 2.663438 5.024227 5.183662 6.054041 23 O 3.582010 5.504032 4.756752 4.687003 5.595675 16 17 18 19 20 16 C 0.000000 17 H 1.080835 0.000000 18 H 1.087396 1.745419 0.000000 19 C 3.914762 4.169273 4.794564 0.000000 20 C 4.559028 5.064922 5.438368 2.288423 0.000000 21 O 4.886287 5.246046 5.784131 1.410175 1.409839 22 O 4.338813 4.553525 5.067136 1.194258 3.356189 23 O 5.445854 6.041631 6.249813 3.421917 1.186776 21 22 23 21 O 0.000000 22 O 2.292132 0.000000 23 O 2.332945 4.408358 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 0.955616 -0.559996 1.436366 2 6 0 1.316596 -1.286199 0.327147 3 6 0 1.455272 1.460193 0.262651 4 6 0 1.054977 0.822441 1.405215 5 1 0 0.727802 -1.062730 2.353285 6 1 0 0.907610 1.393806 2.297544 7 6 0 -0.331189 -0.604309 -1.030565 8 1 0 0.035170 -1.085156 -1.911820 9 6 0 -0.468792 0.741258 -0.911015 10 1 0 -0.238445 1.422424 -1.698439 11 1 0 1.413218 2.531462 0.209391 12 1 0 1.136025 -2.343369 0.329083 13 6 0 2.304501 0.772123 -0.802613 14 1 0 1.918196 0.974973 -1.791394 15 1 0 3.291568 1.222852 -0.761581 16 6 0 2.442354 -0.747546 -0.541096 17 1 0 2.555317 -1.301318 -1.462388 18 1 0 3.343653 -0.910511 0.045021 19 6 0 -1.431633 -1.227151 -0.245192 20 6 0 -1.731047 1.038018 -0.117761 21 8 0 -2.395118 -0.205626 -0.115670 22 8 0 -1.526625 -2.285898 0.299129 23 8 0 -2.139512 2.079597 0.278101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580616 0.8145669 0.6328960 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 811.0393156589 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= 3.53D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.012876 0.007551 0.001304 Ang= 1.72 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) = -605.567151379 A.U. after 16 cycles NFock= 16 Conv=0.97D-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 0.001554609 -0.013000824 0.026510052 2 6 -0.001872368 0.003564156 -0.009359506 3 6 0.009822459 -0.002075282 -0.017018470 4 6 -0.005534769 0.007066989 0.025166103 5 1 0.001951185 -0.000123423 -0.017409617 6 1 -0.000535159 0.002072702 -0.014669427 7 6 0.002114989 -0.004416335 -0.001914782 8 1 -0.003755168 -0.006223983 0.008443932 9 6 0.002633932 0.014806579 -0.009177498 10 1 -0.006684569 0.004238050 0.008408140 11 1 -0.000799553 0.000027397 0.000254499 12 1 0.001494028 -0.000204235 0.001530951 13 6 -0.001722653 0.001366964 0.001781090 14 1 0.000398010 0.000323983 0.000634551 15 1 0.000002785 -0.000564819 0.000289778 16 6 -0.003330637 0.000712504 -0.000286263 17 1 0.000539218 0.000578849 -0.002382459 18 1 0.002210526 0.000445729 0.000723010 19 6 -0.005987655 -0.003909372 0.000728888 20 6 0.035770090 0.003876574 0.022131671 21 8 -0.035783542 -0.007226159 -0.003952870 22 8 0.011075097 0.009258959 -0.009182420 23 8 -0.003560855 -0.010595003 -0.011249354 ------------------------------------------------------------------- Cartesian Forces: Max 0.035783542 RMS 0.010051358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024349868 RMS 0.004196427 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 --- -0.15568 -0.00820 -0.00221 0.00241 0.00533 Eigenvalues --- 0.01188 0.01268 0.01685 0.01807 0.02130 Eigenvalues --- 0.02540 0.02935 0.03077 0.03254 0.03682 Eigenvalues --- 0.04081 0.04243 0.04571 0.04796 0.05121 Eigenvalues --- 0.05256 0.05442 0.05620 0.05771 0.07156 Eigenvalues --- 0.07668 0.07917 0.08912 0.09101 0.09643 Eigenvalues --- 0.10455 0.10642 0.12785 0.13599 0.13893 Eigenvalues --- 0.14701 0.16053 0.18933 0.19286 0.21925 Eigenvalues --- 0.23913 0.26908 0.28231 0.28756 0.29165 Eigenvalues --- 0.29331 0.29570 0.29641 0.29756 0.29863 Eigenvalues --- 0.29887 0.30147 0.30672 0.33423 0.34799 Eigenvalues --- 0.36536 0.41228 0.43087 0.46717 0.56463 Eigenvalues --- 0.68437 0.76435 0.82726 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 0.59766 0.44037 0.22339 -0.15263 0.14357 R1 D20 D46 R13 D6 1 -0.13923 0.13108 -0.12763 -0.12507 -0.12442 RFO step: Lambda0=1.840915743D-04 Lambda=-4.07833893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.04958729 RMS(Int)= 0.00294315 Iteration 2 RMS(Cart)= 0.00280657 RMS(Int)= 0.00136436 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00136435 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59660 -0.00403 0.00000 -0.02637 -0.02673 2.56987 R2 2.61983 0.00930 0.00000 0.05995 0.05927 2.67910 R3 2.02243 0.00158 0.00000 -0.00261 -0.00261 2.01982 R4 4.23550 -0.00207 0.00000 -0.09822 -0.09805 4.13745 R5 2.02670 0.00043 0.00000 0.00263 0.00263 2.02933 R6 2.87296 0.00171 0.00000 0.00425 0.00482 2.87778 R7 2.58583 -0.00013 0.00000 -0.01934 -0.01964 2.56619 R8 4.47046 -0.00628 0.00000 0.12779 0.12764 4.59810 R9 2.02846 0.00025 0.00000 0.00172 0.00172 2.03018 R10 2.88418 0.00028 0.00000 -0.00668 -0.00692 2.87727 R11 2.02159 0.00233 0.00000 0.00237 0.00237 2.02396 R12 2.01948 -0.00021 0.00000 0.00254 0.00254 2.02202 R13 2.56598 0.00513 0.00000 0.00141 0.00188 2.56787 R14 2.81291 0.00899 0.00000 0.03030 0.03055 2.84347 R15 2.01509 0.00178 0.00000 -0.00180 -0.00180 2.01329 R16 2.87251 -0.00879 0.00000 -0.03841 -0.03840 2.83411 R17 2.04236 0.00020 0.00000 0.00077 0.00077 2.04314 R18 2.05202 0.00004 0.00000 0.00011 0.00011 2.05213 R19 2.92559 0.00309 0.00000 0.00042 0.00108 2.92668 R20 2.04248 0.00028 0.00000 0.00341 0.00341 2.04589 R21 2.05488 -0.00042 0.00000 -0.00549 -0.00549 2.04938 R22 2.66484 -0.00199 0.00000 -0.02487 -0.02564 2.63921 R23 2.25682 -0.01019 0.00000 -0.03230 -0.03230 2.22452 R24 2.66421 -0.00530 0.00000 -0.01714 -0.01688 2.64733 R25 2.24268 -0.00148 0.00000 -0.00928 -0.00928 2.23340 A1 2.08294 -0.00050 0.00000 -0.00520 -0.00669 2.07625 A2 2.09356 0.00133 0.00000 0.02114 0.01580 2.10936 A3 2.09778 0.00026 0.00000 0.00485 -0.00045 2.09733 A4 1.70629 0.00120 0.00000 -0.00139 -0.00054 1.70574 A5 2.06607 -0.00055 0.00000 0.00337 0.00235 2.06842 A6 2.05816 -0.00035 0.00000 0.00210 0.00266 2.06082 A7 1.74894 -0.00081 0.00000 -0.02108 -0.02083 1.72811 A8 1.66157 -0.00117 0.00000 0.01681 0.01570 1.67727 A9 2.06571 0.00127 0.00000 -0.00277 -0.00233 2.06337 A10 1.60549 0.00184 0.00000 -0.01178 -0.01128 1.59421 A11 2.08875 -0.00095 0.00000 -0.00059 -0.00178 2.08698 A12 2.13583 -0.00067 0.00000 0.00167 0.00195 2.13779 A13 1.82019 -0.00141 0.00000 -0.00703 -0.00657 1.81361 A14 1.54006 -0.00001 0.00000 -0.00413 -0.00511 1.53495 A15 2.02316 0.00147 0.00000 0.00556 0.00618 2.02934 A16 2.09958 -0.00025 0.00000 -0.00049 0.00019 2.09976 A17 2.09899 -0.00057 0.00000 0.00164 -0.00161 2.09738 A18 2.08043 0.00146 0.00000 0.00872 0.00548 2.08591 A19 1.68163 -0.00270 0.00000 -0.09760 -0.09773 1.58390 A20 1.89932 0.00040 0.00000 0.06274 0.06238 1.96171 A21 1.66754 0.00155 0.00000 0.02509 0.02400 1.69155 A22 2.15702 0.00054 0.00000 0.00370 0.00447 2.16150 A23 2.09469 0.00180 0.00000 -0.00371 -0.00330 2.09139 A24 1.86844 -0.00158 0.00000 0.01240 0.01093 1.87937 A25 1.83632 0.00058 0.00000 -0.04873 -0.04942 1.78690 A26 1.56733 -0.00356 0.00000 -0.05229 -0.05047 1.51686 A27 1.93601 0.00106 0.00000 0.01231 0.01140 1.94741 A28 2.14850 0.00408 0.00000 0.04225 0.03897 2.18747 A29 1.90028 -0.00562 0.00000 -0.01792 -0.01817 1.88211 A30 2.02642 0.00356 0.00000 0.04092 0.03977 2.06619 A31 1.93377 -0.00055 0.00000 -0.00318 -0.00308 1.93069 A32 1.86741 0.00113 0.00000 0.00273 0.00317 1.87058 A33 1.95430 -0.00006 0.00000 0.00804 0.00711 1.96141 A34 1.85623 -0.00011 0.00000 -0.00046 -0.00060 1.85563 A35 1.95046 -0.00056 0.00000 -0.00982 -0.00944 1.94102 A36 1.89665 0.00025 0.00000 0.00297 0.00310 1.89976 A37 1.95878 0.00093 0.00000 0.00677 0.00650 1.96528 A38 1.96347 -0.00062 0.00000 -0.01014 -0.00985 1.95362 A39 1.82640 0.00051 0.00000 0.00946 0.00926 1.83566 A40 1.94792 -0.00111 0.00000 -0.01091 -0.01112 1.93680 A41 1.88806 0.00023 0.00000 0.00127 0.00152 1.88958 A42 1.87133 0.00017 0.00000 0.00546 0.00547 1.87680 A43 1.82395 0.00440 0.00000 0.01183 0.00892 1.83287 A44 2.30531 0.00219 0.00000 -0.01786 -0.01711 2.28821 A45 2.14837 -0.00675 0.00000 0.01182 0.01252 2.16089 A46 1.79230 0.01436 0.00000 0.04934 0.04729 1.83959 A47 2.25392 0.01103 0.00000 0.08366 0.08345 2.33737 A48 2.22885 -0.02435 0.00000 -0.12308 -0.12405 2.10481 A49 1.89341 -0.00574 0.00000 0.00889 0.00747 1.90088 D1 -1.17814 0.00182 0.00000 0.00034 0.00112 -1.17703 D2 -3.02951 0.00222 0.00000 0.02494 0.02521 -3.00430 D3 0.56937 0.00105 0.00000 0.01948 0.01961 0.58898 D4 2.10616 -0.00685 0.00000 -0.16562 -0.16566 1.94049 D5 0.25479 -0.00645 0.00000 -0.14102 -0.14157 0.11322 D6 -2.42952 -0.00762 0.00000 -0.14648 -0.14717 -2.57668 D7 0.04735 -0.00013 0.00000 -0.04245 -0.04239 0.00496 D8 -2.99519 -0.00784 0.00000 -0.15924 -0.15920 3.12880 D9 3.04588 0.00865 0.00000 0.12527 0.12458 -3.11273 D10 0.00334 0.00095 0.00000 0.00848 0.00776 0.01110 D11 3.02985 0.00104 0.00000 0.03408 0.03420 3.06405 D12 0.78261 0.00168 0.00000 0.05514 0.05731 0.83992 D13 -1.13976 0.00268 0.00000 0.01740 0.01812 -1.12164 D14 -1.14511 0.00059 0.00000 0.03160 0.03111 -1.11400 D15 2.89083 0.00124 0.00000 0.05266 0.05422 2.94506 D16 0.96846 0.00224 0.00000 0.01493 0.01504 0.98350 D17 0.95041 0.00143 0.00000 0.02870 0.02825 0.97866 D18 -1.29683 0.00207 0.00000 0.04976 0.05136 -1.24548 D19 3.06398 0.00307 0.00000 0.01202 0.01217 3.07615 D20 -0.77734 -0.00084 0.00000 0.01546 0.01484 -0.76250 D21 -2.99147 0.00040 0.00000 0.03304 0.03261 -2.95886 D22 1.26597 0.00019 0.00000 0.02598 0.02558 1.29155 D23 0.99660 -0.00020 0.00000 0.02371 0.02364 1.02024 D24 -1.21753 0.00104 0.00000 0.04128 0.04141 -1.17612 D25 3.03991 0.00084 0.00000 0.03423 0.03438 3.07429 D26 2.82144 -0.00153 0.00000 0.00837 0.00802 2.82946 D27 0.60732 -0.00029 0.00000 0.02594 0.02579 0.63310 D28 -1.41843 -0.00049 0.00000 0.01889 0.01876 -1.39967 D29 1.13061 -0.00060 0.00000 0.01432 0.01308 1.14369 D30 -2.10899 0.00691 0.00000 0.12949 0.12873 -1.98026 D31 3.01033 -0.00135 0.00000 -0.00122 -0.00180 3.00853 D32 -0.22928 0.00616 0.00000 0.11395 0.11385 -0.11542 D33 -0.42578 -0.00174 0.00000 0.02663 0.02626 -0.39952 D34 2.61780 0.00577 0.00000 0.14180 0.14192 2.75972 D35 -1.17951 0.00230 0.00000 0.05168 0.05078 -1.12873 D36 2.93246 -0.00093 0.00000 0.03321 0.03111 2.96357 D37 0.87263 -0.00348 0.00000 0.00874 0.00736 0.87999 D38 2.98596 0.00300 0.00000 0.05744 0.05737 3.04333 D39 0.81474 -0.00023 0.00000 0.03896 0.03771 0.85244 D40 -1.24509 -0.00279 0.00000 0.01450 0.01396 -1.23114 D41 0.95574 0.00161 0.00000 0.05343 0.05290 1.00865 D42 -1.21548 -0.00162 0.00000 0.03495 0.03324 -1.18224 D43 3.00788 -0.00418 0.00000 0.01049 0.00949 3.01737 D44 2.35338 0.00113 0.00000 0.00269 0.00251 2.35588 D45 -1.91338 0.00135 0.00000 0.00203 0.00199 -1.91139 D46 0.16295 0.00234 0.00000 0.01198 0.01195 0.17490 D47 0.76098 -0.00105 0.00000 0.01928 0.01917 0.78015 D48 2.77741 -0.00083 0.00000 0.01862 0.01865 2.79606 D49 -1.42945 0.00016 0.00000 0.02857 0.02861 -1.40084 D50 -1.07243 0.00039 0.00000 0.02862 0.02847 -1.04395 D51 0.94400 0.00061 0.00000 0.02796 0.02795 0.97195 D52 3.02033 0.00160 0.00000 0.03791 0.03791 3.05824 D53 0.22322 -0.00111 0.00000 -0.05727 -0.05762 0.16560 D54 1.96788 -0.00357 0.00000 -0.14102 -0.14340 1.82449 D55 -1.85296 0.00015 0.00000 -0.03632 -0.03720 -1.89017 D56 -1.72299 0.00187 0.00000 0.01943 0.01999 -1.70300 D57 0.02167 -0.00059 0.00000 -0.06433 -0.06579 -0.04412 D58 2.48401 0.00313 0.00000 0.04037 0.04041 2.52442 D59 2.00694 0.00014 0.00000 0.00043 0.00089 2.00783 D60 -2.53158 -0.00232 0.00000 -0.08333 -0.08489 -2.61647 D61 -0.06925 0.00140 0.00000 0.02137 0.02131 -0.04794 D62 2.30116 -0.00552 0.00000 -0.00011 0.00051 2.30168 D63 -0.72669 -0.00348 0.00000 -0.06062 -0.06056 -0.78726 D64 -2.22575 -0.00737 0.00000 -0.10019 -0.10007 -2.32582 D65 1.02957 -0.00534 0.00000 -0.16070 -0.16114 0.86843 D66 0.35260 -0.00616 0.00000 -0.07930 -0.07902 0.27358 D67 -2.67526 -0.00413 0.00000 -0.13981 -0.14010 -2.81536 D68 -2.24939 0.00550 0.00000 0.10599 0.10650 -2.14289 D69 1.02233 -0.00080 0.00000 0.03789 0.03577 1.05810 D70 -0.23669 0.00350 0.00000 0.04354 0.04305 -0.19364 D71 3.03503 -0.00279 0.00000 -0.02456 -0.02768 3.00735 D72 2.27872 0.00750 0.00000 0.14274 0.14242 2.42114 D73 -0.73274 0.00120 0.00000 0.07464 0.07169 -0.66105 D74 0.39463 -0.00097 0.00000 -0.02860 -0.02901 0.36562 D75 2.61708 -0.00195 0.00000 -0.04571 -0.04604 2.57104 D76 -1.61146 -0.00224 0.00000 -0.04457 -0.04486 -1.65632 D77 -1.78660 0.00024 0.00000 -0.02300 -0.02309 -1.80969 D78 0.43585 -0.00074 0.00000 -0.04011 -0.04012 0.39573 D79 2.49049 -0.00103 0.00000 -0.03897 -0.03894 2.45155 D80 2.45360 0.00055 0.00000 -0.01855 -0.01878 2.43483 D81 -1.60713 -0.00043 0.00000 -0.03567 -0.03581 -1.64294 D82 0.44752 -0.00072 0.00000 -0.03453 -0.03463 0.41288 D83 -0.51847 0.01181 0.00000 0.11855 0.11594 -0.40254 D84 2.52242 0.01065 0.00000 0.16967 0.16889 2.69131 D85 0.46653 -0.00815 0.00000 -0.09117 -0.09109 0.37544 D86 -2.80261 0.00159 0.00000 -0.00349 -0.01324 -2.81585 Item Value Threshold Converged? Maximum Force 0.024350 0.000450 NO RMS Force 0.004196 0.000300 NO Maximum Displacement 0.194387 0.001800 NO RMS Displacement 0.049626 0.001200 NO Predicted change in Energy=-2.613274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636957 -1.914566 0.102508 2 6 0 -1.332571 -2.185514 0.375515 3 6 0 -2.233416 0.420440 0.529121 4 6 0 -3.091874 -0.574451 0.186603 5 1 0 -3.308192 -2.692126 -0.192912 6 1 0 -4.112435 -0.337490 -0.035707 7 6 0 -0.451878 -1.158922 -1.346155 8 1 0 0.533270 -1.364895 -0.982869 9 6 0 -0.950541 0.094134 -1.512513 10 1 0 -0.441142 0.997433 -1.268354 11 1 0 -2.556634 1.443308 0.470398 12 1 0 -0.964512 -3.176537 0.186810 13 6 0 -0.952292 0.162253 1.310352 14 1 0 -0.123799 0.701046 0.871885 15 1 0 -1.093786 0.576309 2.304236 16 6 0 -0.633767 -1.347967 1.438189 17 1 0 0.435235 -1.518887 1.449469 18 1 0 -1.030941 -1.700243 2.383847 19 6 0 -1.056291 -2.036098 -2.408870 20 6 0 -1.835245 0.079472 -2.723434 21 8 0 -1.591741 -1.151037 -3.347206 22 8 0 -1.151562 -3.206993 -2.483997 23 8 0 -2.573206 0.864519 -3.209148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359915 0.000000 3 C 2.407716 2.761541 0.000000 4 C 1.417720 2.392981 1.357968 0.000000 5 H 1.068844 2.117272 3.371133 2.162261 0.000000 6 H 2.164095 3.363323 2.103379 1.071035 2.493157 7 C 2.728405 2.189443 3.030663 3.108140 3.440816 8 H 3.395662 2.449486 3.623269 3.890262 4.140338 9 C 3.080125 2.984525 2.433211 2.814127 3.881122 10 H 3.896229 3.691625 2.603091 3.407947 4.794726 11 H 3.378922 3.830885 1.074327 2.106744 4.255189 12 H 2.096843 1.073874 3.829561 3.361030 2.423155 13 C 2.934308 2.555493 1.522583 2.526531 3.994690 14 H 3.708010 3.168555 2.155623 3.302420 4.773654 15 H 3.665166 3.377077 2.115203 3.130651 4.671403 16 C 2.473429 1.522856 2.551968 2.864801 3.408783 17 H 3.377756 2.173226 3.424868 3.863585 4.252899 18 H 2.798166 2.088029 3.063209 3.216012 3.579021 19 C 2.969898 2.802044 4.006494 3.607838 3.226747 20 C 3.550334 3.871217 3.294528 3.236518 4.031732 21 O 3.684560 3.872462 4.231690 3.882095 3.907778 22 O 3.250657 3.041873 4.838136 4.222226 3.188293 23 O 4.323707 4.867411 3.779858 3.724350 4.720975 6 7 8 9 10 6 H 0.000000 7 C 3.973878 0.000000 8 H 4.851314 1.070008 0.000000 9 C 3.516366 1.358856 2.147320 0.000000 10 H 4.096319 2.157784 2.571297 1.065387 0.000000 11 H 2.418243 3.808078 4.421028 2.886475 2.774413 12 H 4.244894 2.585256 2.625557 3.685809 4.451229 13 C 3.471041 3.008812 3.130166 2.823688 2.758355 14 H 4.220367 2.913214 2.853062 2.595612 2.183844 15 H 3.927162 4.092484 4.149775 3.849751 3.656048 16 C 3.910827 2.796676 2.687710 3.299492 3.586556 17 H 4.927753 2.955006 2.439179 3.646307 3.806109 18 H 4.148125 3.813300 3.727464 4.290440 4.578634 19 C 4.225777 1.504698 2.238458 2.313553 3.298711 20 C 3.547299 2.311756 3.275000 1.499748 2.214370 21 O 4.240494 2.302945 3.186142 2.308179 3.203347 22 O 4.795304 2.445166 2.912966 3.446974 4.433923 23 O 3.726229 3.473484 4.424568 2.470851 2.886182 11 12 13 14 15 11 H 0.000000 12 H 4.894716 0.000000 13 C 2.218228 3.522786 0.000000 14 H 2.575040 4.026385 1.081181 0.000000 15 H 2.500915 4.310923 1.085941 1.734377 0.000000 16 C 3.524947 2.240315 1.548730 2.186144 2.159743 17 H 4.322552 2.510260 2.184220 2.360980 2.731002 18 H 3.983835 2.647796 2.151156 2.979115 2.278810 19 C 4.758936 2.836649 4.321594 4.373197 5.388825 20 C 3.546972 4.453009 4.130120 4.030102 5.106278 21 O 4.715479 4.121328 4.881238 4.835887 5.930471 22 O 5.685769 2.677523 5.078249 5.252715 6.102777 23 O 3.724826 5.518204 4.852466 4.762473 5.715694 16 17 18 19 20 16 C 0.000000 17 H 1.082638 0.000000 18 H 1.084488 1.748034 0.000000 19 C 3.930892 4.168805 4.804536 0.000000 20 C 4.560728 5.012280 5.467962 2.276259 0.000000 21 O 4.884313 5.220349 5.784557 1.396609 1.400906 22 O 4.371228 4.565061 5.097131 1.177164 3.365353 23 O 5.500388 6.036063 6.343357 3.369727 1.181865 21 22 23 21 O 0.000000 22 O 2.272848 0.000000 23 O 2.246064 4.373114 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 0.970909 -0.620063 1.414778 2 6 0 1.315777 -1.294205 0.285191 3 6 0 1.500488 1.460856 0.325550 4 6 0 1.071510 0.794021 1.427995 5 1 0 0.607968 -1.140797 2.274742 6 1 0 0.793840 1.345258 2.303298 7 6 0 -0.311741 -0.579292 -0.992989 8 1 0 0.105376 -1.091619 -1.834685 9 6 0 -0.466636 0.769163 -0.928443 10 1 0 -0.160719 1.461102 -1.678565 11 1 0 1.456177 2.534058 0.304307 12 1 0 1.117170 -2.348434 0.236604 13 6 0 2.351266 0.800023 -0.750432 14 1 0 1.983974 1.053362 -1.735251 15 1 0 3.347739 1.225474 -0.677618 16 6 0 2.447781 -0.734657 -0.566023 17 1 0 2.520217 -1.236078 -1.522807 18 1 0 3.354283 -0.954158 -0.012682 19 6 0 -1.439209 -1.206370 -0.218583 20 6 0 -1.730392 1.050698 -0.171539 21 8 0 -2.378845 -0.185813 -0.057142 22 8 0 -1.559613 -2.285518 0.236013 23 8 0 -2.234610 2.035180 0.244832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734861 0.8018618 0.6246314 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 810.8314541282 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= 3.47D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008886 0.003461 -0.000062 Ang= -1.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.584160759 A.U. after 15 cycles NFock= 15 Conv=0.58D-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 -0.007822345 0.008374380 0.014875696 2 6 -0.002265843 -0.001692956 0.002787078 3 6 0.002478388 -0.002912086 -0.007667617 4 6 -0.002027428 -0.007422444 0.016226623 5 1 0.000932889 0.000410168 -0.011539773 6 1 0.000848328 0.000008130 -0.008597638 7 6 0.008203683 0.003470495 -0.011448438 8 1 -0.004786220 -0.005088642 0.005620650 9 6 0.007927636 0.002788786 -0.011948666 10 1 -0.005876168 0.001994959 0.006402476 11 1 0.000352466 -0.000344051 -0.000353533 12 1 0.001593409 0.000586485 0.001573690 13 6 -0.001162327 0.002138327 -0.000700890 14 1 0.000074345 0.000992002 0.000642877 15 1 -0.000097549 -0.000619132 -0.000010797 16 6 -0.000833244 -0.000127072 -0.002068032 17 1 -0.000628937 0.000113578 -0.001151716 18 1 0.001863250 -0.000658300 0.001413850 19 6 0.006750886 0.030017929 0.003326410 20 6 0.014180265 -0.006494917 0.004015709 21 8 -0.017509439 -0.015595880 0.007601940 22 8 0.003930568 -0.025063383 -0.007620131 23 8 -0.006126613 0.015123625 -0.001379767 ------------------------------------------------------------------- Cartesian Forces: Max 0.030017929 RMS 0.007965472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025098109 RMS 0.003389002 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 --- -0.15658 -0.00646 0.00191 0.00477 0.00820 Eigenvalues --- 0.01236 0.01468 0.01746 0.01787 0.02174 Eigenvalues --- 0.02535 0.02893 0.03065 0.03293 0.03554 Eigenvalues --- 0.03846 0.04130 0.04351 0.04544 0.05085 Eigenvalues --- 0.05235 0.05396 0.05475 0.05736 0.06933 Eigenvalues --- 0.07524 0.07675 0.08854 0.08967 0.09644 Eigenvalues --- 0.10446 0.10651 0.12482 0.13586 0.13909 Eigenvalues --- 0.14728 0.16021 0.19184 0.19789 0.22018 Eigenvalues --- 0.24706 0.26866 0.28238 0.28773 0.29153 Eigenvalues --- 0.29378 0.29570 0.29663 0.29749 0.29887 Eigenvalues --- 0.29894 0.30153 0.30808 0.33468 0.34852 Eigenvalues --- 0.36603 0.41117 0.42847 0.46185 0.56175 Eigenvalues --- 0.69345 0.76218 0.83004 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 0.58099 0.45316 0.22852 -0.14841 0.14582 D6 R1 D20 R13 D46 1 -0.14139 -0.13884 0.13233 -0.12721 -0.12639 RFO step: Lambda0=6.911334245D-04 Lambda=-2.08746434D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.05760477 RMS(Int)= 0.00386101 Iteration 2 RMS(Cart)= 0.00600724 RMS(Int)= 0.00044106 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00044100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56987 0.00425 0.00000 0.00709 0.00687 2.57673 R2 2.67910 -0.00741 0.00000 -0.00121 -0.00144 2.67766 R3 2.01982 0.00231 0.00000 0.00585 0.00585 2.02567 R4 4.13745 0.00636 0.00000 0.08356 0.08356 4.22101 R5 2.02933 -0.00027 0.00000 -0.00034 -0.00034 2.02899 R6 2.87778 -0.00123 0.00000 -0.00419 -0.00409 2.87369 R7 2.56619 0.00036 0.00000 0.01046 0.01046 2.57664 R8 4.59810 -0.00001 0.00000 -0.24577 -0.24584 4.35226 R9 2.03018 -0.00041 0.00000 -0.00017 -0.00017 2.03002 R10 2.87727 -0.00073 0.00000 0.00533 0.00554 2.88281 R11 2.02396 0.00098 0.00000 0.00318 0.00318 2.02715 R12 2.02202 -0.00152 0.00000 -0.00407 -0.00407 2.01795 R13 2.56787 0.00030 0.00000 -0.00063 -0.00083 2.56703 R14 2.84347 -0.00012 0.00000 -0.01606 -0.01593 2.82753 R15 2.01329 0.00035 0.00000 0.00156 0.00156 2.01485 R16 2.83411 -0.00504 0.00000 -0.01055 -0.01075 2.82336 R17 2.04314 0.00029 0.00000 0.00107 0.00107 2.04421 R18 2.05213 -0.00023 0.00000 -0.00178 -0.00178 2.05035 R19 2.92668 0.00118 0.00000 0.00485 0.00516 2.93183 R20 2.04589 -0.00065 0.00000 -0.00133 -0.00133 2.04456 R21 2.04938 0.00076 0.00000 0.00143 0.00143 2.05081 R22 2.63921 -0.00271 0.00000 -0.00261 -0.00236 2.63685 R23 2.22452 0.02510 0.00000 0.02759 0.02759 2.25211 R24 2.64733 0.00661 0.00000 -0.01309 -0.01317 2.63416 R25 2.23340 0.01444 0.00000 0.00437 0.00437 2.23777 A1 2.07625 0.00086 0.00000 -0.00134 -0.00152 2.07473 A2 2.10936 -0.00002 0.00000 -0.00694 -0.00769 2.10167 A3 2.09733 -0.00095 0.00000 0.00695 0.00613 2.10346 A4 1.70574 0.00026 0.00000 -0.00839 -0.00807 1.69768 A5 2.06842 0.00099 0.00000 0.00960 0.00937 2.07779 A6 2.06082 -0.00040 0.00000 -0.00389 -0.00416 2.05666 A7 1.72811 -0.00125 0.00000 -0.00869 -0.00868 1.71942 A8 1.67727 0.00026 0.00000 -0.00580 -0.00601 1.67126 A9 2.06337 -0.00028 0.00000 0.00444 0.00463 2.06800 A10 1.59421 0.00195 0.00000 0.03985 0.04034 1.63455 A11 2.08698 -0.00035 0.00000 -0.00385 -0.00392 2.08306 A12 2.13779 0.00070 0.00000 -0.00642 -0.00760 2.13018 A13 1.81361 -0.00161 0.00000 -0.03887 -0.03886 1.77475 A14 1.53495 -0.00009 0.00000 0.03388 0.03367 1.56862 A15 2.02934 -0.00041 0.00000 0.00062 0.00104 2.03038 A16 2.09976 -0.00010 0.00000 -0.01031 -0.01048 2.08928 A17 2.09738 -0.00135 0.00000 -0.00345 -0.00450 2.09287 A18 2.08591 0.00138 0.00000 0.01264 0.01151 2.09742 A19 1.58390 -0.00019 0.00000 0.01478 0.01518 1.59908 A20 1.96171 -0.00226 0.00000 -0.04834 -0.04838 1.91332 A21 1.69155 0.00016 0.00000 -0.02588 -0.02587 1.66568 A22 2.16150 0.00128 0.00000 0.02263 0.02244 2.18394 A23 2.09139 -0.00020 0.00000 0.00337 0.00315 2.09455 A24 1.87937 0.00019 0.00000 0.00590 0.00441 1.88377 A25 1.78690 0.00097 0.00000 0.05284 0.05288 1.83977 A26 1.51686 -0.00131 0.00000 -0.02562 -0.02618 1.49068 A27 1.94741 -0.00408 0.00000 -0.07361 -0.07348 1.87393 A28 2.18747 0.00106 0.00000 0.01139 0.01121 2.19868 A29 1.88211 0.00079 0.00000 0.00254 0.00341 1.88552 A30 2.06619 0.00059 0.00000 0.01118 0.00942 2.07562 A31 1.93069 -0.00040 0.00000 -0.00846 -0.00850 1.92219 A32 1.87058 0.00068 0.00000 0.01670 0.01677 1.88735 A33 1.96141 -0.00039 0.00000 -0.00404 -0.00421 1.95720 A34 1.85563 -0.00022 0.00000 0.00059 0.00061 1.85624 A35 1.94102 0.00055 0.00000 -0.00464 -0.00469 1.93633 A36 1.89976 -0.00021 0.00000 0.00118 0.00120 1.90095 A37 1.96528 -0.00102 0.00000 -0.00395 -0.00414 1.96114 A38 1.95362 -0.00011 0.00000 -0.00164 -0.00157 1.95204 A39 1.83566 0.00078 0.00000 0.00454 0.00456 1.84022 A40 1.93680 0.00052 0.00000 -0.00337 -0.00327 1.93353 A41 1.88958 0.00040 0.00000 0.00762 0.00760 1.89718 A42 1.87680 -0.00052 0.00000 -0.00228 -0.00229 1.87451 A43 1.83287 0.00217 0.00000 0.00532 0.00474 1.83762 A44 2.28821 0.00150 0.00000 0.01298 0.01325 2.30146 A45 2.16089 -0.00382 0.00000 -0.01807 -0.01777 2.14312 A46 1.83959 0.00126 0.00000 0.00305 0.00194 1.84153 A47 2.33737 -0.00884 0.00000 -0.00752 -0.00708 2.33029 A48 2.10481 0.00776 0.00000 0.00560 0.00605 2.11086 A49 1.90088 -0.00128 0.00000 0.01612 0.01519 1.91607 D1 -1.17703 -0.00015 0.00000 0.02101 0.02104 -1.15599 D2 -3.00430 0.00087 0.00000 0.03349 0.03349 -2.97081 D3 0.58898 0.00020 0.00000 0.00855 0.00855 0.59753 D4 1.94049 -0.00498 0.00000 -0.04233 -0.04205 1.89844 D5 0.11322 -0.00395 0.00000 -0.02985 -0.02960 0.08362 D6 -2.57668 -0.00462 0.00000 -0.05479 -0.05454 -2.63122 D7 0.00496 0.00063 0.00000 0.03911 0.03905 0.04401 D8 3.12880 -0.00404 0.00000 -0.03457 -0.03432 3.09447 D9 -3.11273 0.00540 0.00000 0.10219 0.10240 -3.01033 D10 0.01110 0.00074 0.00000 0.02852 0.02903 0.04013 D11 3.06405 0.00022 0.00000 0.00401 0.00425 3.06830 D12 0.83992 -0.00038 0.00000 -0.01336 -0.01277 0.82715 D13 -1.12164 0.00001 0.00000 0.00739 0.00727 -1.11437 D14 -1.11400 0.00101 0.00000 0.00963 0.00980 -1.10419 D15 2.94506 0.00042 0.00000 -0.00775 -0.00722 2.93784 D16 0.98350 0.00080 0.00000 0.01300 0.01282 0.99631 D17 0.97866 0.00052 0.00000 0.01094 0.01134 0.99000 D18 -1.24548 -0.00008 0.00000 -0.00644 -0.00568 -1.25115 D19 3.07615 0.00031 0.00000 0.01432 0.01436 3.09051 D20 -0.76250 0.00042 0.00000 -0.02324 -0.02325 -0.78575 D21 -2.95886 0.00062 0.00000 -0.01423 -0.01435 -2.97320 D22 1.29155 0.00084 0.00000 -0.01335 -0.01349 1.27806 D23 1.02024 0.00078 0.00000 -0.03709 -0.03684 0.98340 D24 -1.17612 0.00098 0.00000 -0.02809 -0.02793 -1.20405 D25 3.07429 0.00121 0.00000 -0.02721 -0.02708 3.04722 D26 2.82946 -0.00058 0.00000 -0.04946 -0.04931 2.78015 D27 0.63310 -0.00038 0.00000 -0.04045 -0.04040 0.59270 D28 -1.39967 -0.00015 0.00000 -0.03958 -0.03954 -1.43921 D29 1.14369 -0.00015 0.00000 -0.00578 -0.00617 1.13752 D30 -1.98026 0.00451 0.00000 0.06758 0.06756 -1.91270 D31 3.00853 -0.00093 0.00000 -0.02797 -0.02812 2.98041 D32 -0.11542 0.00373 0.00000 0.04539 0.04561 -0.06981 D33 -0.39952 -0.00129 0.00000 -0.07126 -0.07116 -0.47068 D34 2.75972 0.00337 0.00000 0.00209 0.00256 2.76228 D35 -1.12873 0.00059 0.00000 -0.01602 -0.01669 -1.14542 D36 2.96357 -0.00029 0.00000 -0.02658 -0.02664 2.93693 D37 0.87999 0.00027 0.00000 -0.01605 -0.01825 0.86174 D38 3.04333 0.00064 0.00000 -0.01723 -0.01708 3.02625 D39 0.85244 -0.00023 0.00000 -0.02779 -0.02702 0.82542 D40 -1.23114 0.00033 0.00000 -0.01726 -0.01863 -1.24977 D41 1.00865 0.00123 0.00000 -0.02338 -0.02277 0.98587 D42 -1.18224 0.00035 0.00000 -0.03394 -0.03272 -1.21496 D43 3.01737 0.00092 0.00000 -0.02341 -0.02433 2.99304 D44 2.35588 0.00119 0.00000 0.03693 0.03688 2.39276 D45 -1.91139 0.00110 0.00000 0.04263 0.04256 -1.86883 D46 0.17490 0.00105 0.00000 0.05253 0.05248 0.22738 D47 0.78015 -0.00105 0.00000 -0.03211 -0.03205 0.74810 D48 2.79606 -0.00113 0.00000 -0.02640 -0.02637 2.76969 D49 -1.40084 -0.00118 0.00000 -0.01651 -0.01645 -1.41729 D50 -1.04395 0.00084 0.00000 -0.00563 -0.00561 -1.04956 D51 0.97195 0.00075 0.00000 0.00007 0.00008 0.97203 D52 3.05824 0.00070 0.00000 0.00997 0.00999 3.06824 D53 0.16560 -0.00118 0.00000 0.01725 0.01720 0.18280 D54 1.82449 -0.00181 0.00000 0.02687 0.02678 1.85127 D55 -1.89017 0.00264 0.00000 0.07407 0.07381 -1.81636 D56 -1.70300 0.00013 0.00000 0.02273 0.02327 -1.67973 D57 -0.04412 -0.00050 0.00000 0.03235 0.03286 -0.01126 D58 2.52442 0.00395 0.00000 0.07955 0.07989 2.60430 D59 2.00783 -0.00190 0.00000 -0.03151 -0.03127 1.97655 D60 -2.61647 -0.00254 0.00000 -0.02189 -0.02169 -2.63816 D61 -0.04794 0.00192 0.00000 0.02531 0.02534 -0.02260 D62 2.30168 -0.00721 0.00000 -0.12478 -0.12459 2.17709 D63 -0.78726 -0.00391 0.00000 -0.12915 -0.12917 -0.91643 D64 -2.32582 -0.00737 0.00000 -0.12214 -0.12159 -2.44741 D65 0.86843 -0.00407 0.00000 -0.12651 -0.12617 0.74226 D66 0.27358 -0.00487 0.00000 -0.06310 -0.06293 0.21064 D67 -2.81536 -0.00157 0.00000 -0.06746 -0.06752 -2.88288 D68 -2.14289 0.00302 0.00000 -0.00727 -0.00726 -2.15016 D69 1.05810 -0.00105 0.00000 -0.03111 -0.03128 1.02681 D70 -0.19364 0.00255 0.00000 0.01981 0.01996 -0.17368 D71 3.00735 -0.00152 0.00000 -0.00402 -0.00406 3.00329 D72 2.42114 0.00682 0.00000 0.06354 0.06398 2.48512 D73 -0.66105 0.00275 0.00000 0.03971 0.03996 -0.62109 D74 0.36562 -0.00035 0.00000 -0.00591 -0.00602 0.35960 D75 2.57104 -0.00089 0.00000 -0.01389 -0.01391 2.55713 D76 -1.65632 -0.00098 0.00000 -0.01397 -0.01398 -1.67030 D77 -1.80969 0.00004 0.00000 0.01187 0.01180 -1.79789 D78 0.39573 -0.00049 0.00000 0.00390 0.00391 0.39964 D79 2.45155 -0.00058 0.00000 0.00382 0.00385 2.45540 D80 2.43483 0.00012 0.00000 0.01313 0.01305 2.44787 D81 -1.64294 -0.00041 0.00000 0.00515 0.00516 -1.63778 D82 0.41288 -0.00051 0.00000 0.00507 0.00509 0.41797 D83 -0.40254 0.00743 0.00000 0.07458 0.07476 -0.32777 D84 2.69131 0.00462 0.00000 0.07965 0.07993 2.77123 D85 0.37544 -0.00619 0.00000 -0.06014 -0.06047 0.31496 D86 -2.81585 -0.00344 0.00000 -0.04072 -0.04069 -2.85654 Item Value Threshold Converged? Maximum Force 0.025098 0.000450 NO RMS Force 0.003389 0.000300 NO Maximum Displacement 0.317355 0.001800 NO RMS Displacement 0.061622 0.001200 NO Predicted change in Energy=-9.813200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640377 -1.910895 0.088734 2 6 0 -1.341386 -2.197398 0.388407 3 6 0 -2.180980 0.422369 0.444567 4 6 0 -3.074318 -0.563194 0.144987 5 1 0 -3.299114 -2.680724 -0.261242 6 1 0 -4.080843 -0.313398 -0.129307 7 6 0 -0.411964 -1.146927 -1.349964 8 1 0 0.571212 -1.356460 -0.989730 9 6 0 -0.950891 0.093763 -1.474613 10 1 0 -0.472347 1.012685 -1.222837 11 1 0 -2.476161 1.450003 0.340531 12 1 0 -0.967551 -3.185272 0.195613 13 6 0 -0.935187 0.157863 1.284350 14 1 0 -0.080741 0.660650 0.851557 15 1 0 -1.087145 0.601136 2.262941 16 6 0 -0.657481 -1.358766 1.456805 17 1 0 0.406206 -1.551761 1.500392 18 1 0 -1.085576 -1.685975 2.398834 19 6 0 -1.029715 -2.024423 -2.392652 20 6 0 -1.909764 0.068537 -2.620098 21 8 0 -1.702139 -1.155870 -3.253168 22 8 0 -1.050412 -3.208622 -2.525128 23 8 0 -2.697603 0.845869 -3.041211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363549 0.000000 3 C 2.404534 2.751591 0.000000 4 C 1.416958 2.394354 1.363501 0.000000 5 H 1.071940 2.118572 3.373066 2.167831 0.000000 6 H 2.162055 3.364834 2.116640 1.072720 2.496545 7 C 2.760312 2.233662 2.968577 3.108657 3.445792 8 H 3.432898 2.502892 3.577151 3.899583 4.154973 9 C 3.052387 2.978716 2.303118 2.750207 3.831997 10 H 3.868835 3.695398 2.459296 3.335354 4.749373 11 H 3.374316 3.820150 1.074238 2.109263 4.254679 12 H 2.105660 1.073693 3.814376 3.363975 2.428883 13 C 2.935461 2.552443 1.525516 2.528627 4.004320 14 H 3.707624 3.157875 2.152539 3.310368 4.770852 15 H 3.667425 3.377915 2.129535 3.128938 4.694136 16 C 2.471506 1.520693 2.553060 2.862674 3.417234 17 H 3.376895 2.169663 3.421328 3.863733 4.255268 18 H 2.793664 2.090170 3.076391 3.208669 3.600733 19 C 2.960472 2.803809 3.919441 3.571443 3.181794 20 C 3.433616 3.809018 3.096923 3.066100 3.879811 21 O 3.552275 3.804733 4.048873 3.712357 3.718485 22 O 3.323305 3.097729 4.825077 4.268958 3.234273 23 O 4.171280 4.781536 3.549211 3.504173 4.530663 6 7 8 9 10 6 H 0.000000 7 C 3.955432 0.000000 8 H 4.844577 1.067853 0.000000 9 C 3.431068 1.358414 2.157558 0.000000 10 H 3.996942 2.164192 2.599270 1.066214 0.000000 11 H 2.430090 3.723268 4.351128 2.731407 2.578883 12 H 4.248037 2.617697 2.667843 3.679946 4.458707 13 C 3.480757 2.985942 3.119913 2.759753 2.689039 14 H 4.232220 2.867706 2.807867 2.547467 2.140186 15 H 3.939728 4.069972 4.142729 3.774295 3.563425 16 C 3.915093 2.825439 2.737742 3.284683 3.583090 17 H 4.931843 2.992962 2.503214 3.660617 3.842423 18 H 4.152961 3.846793 3.786278 4.264880 4.557995 19 C 4.166499 1.496267 2.230994 2.309918 3.301992 20 C 3.326184 2.309545 3.293017 1.494058 2.215834 21 O 4.015781 2.299308 3.214267 2.299829 3.215161 22 O 4.827607 2.457482 2.901313 3.466877 4.455284 23 O 3.425848 3.472132 4.443421 2.463919 2.878555 11 12 13 14 15 11 H 0.000000 12 H 4.876749 0.000000 13 C 2.221491 3.516098 0.000000 14 H 2.573376 4.000976 1.081750 0.000000 15 H 2.519048 4.315673 1.084999 1.734473 0.000000 16 C 3.527442 2.241177 1.551458 2.185633 2.162332 17 H 4.320174 2.501603 2.183763 2.356452 2.728835 18 H 4.000587 2.667585 2.159729 2.985031 2.291145 19 C 4.651251 2.837349 4.276874 4.316835 5.345223 20 C 3.315808 4.404914 4.025233 3.968414 4.980405 21 O 4.506036 4.068437 4.785727 4.772572 5.821748 22 O 5.652217 2.722103 5.085138 5.226235 6.118923 23 O 3.442411 5.451625 4.721223 4.694243 5.548649 16 17 18 19 20 16 C 0.000000 17 H 1.081932 0.000000 18 H 1.085242 1.746605 0.000000 19 C 3.924281 4.176251 4.803750 0.000000 20 C 4.497393 4.996751 5.380268 2.281819 0.000000 21 O 4.828698 5.215187 5.710192 1.395359 1.393936 22 O 4.408192 4.590396 5.154134 1.191766 3.389289 23 O 5.408758 6.000702 6.213128 3.382463 1.184176 21 22 23 21 O 0.000000 22 O 2.273452 0.000000 23 O 2.245626 4.406641 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 0.898039 -0.566942 1.454169 2 6 0 1.288798 -1.303406 0.375190 3 6 0 1.411494 1.441952 0.236592 4 6 0 0.988222 0.845564 1.387373 5 1 0 0.455232 -1.044482 2.305598 6 1 0 0.644996 1.442988 2.209571 7 6 0 -0.309774 -0.620150 -1.027298 8 1 0 0.119143 -1.173291 -1.833756 9 6 0 -0.413875 0.733295 -0.975921 10 1 0 -0.075945 1.416225 -1.721723 11 1 0 1.336985 2.509091 0.138360 12 1 0 1.076469 -2.355751 0.357750 13 6 0 2.336525 0.734638 -0.748915 14 1 0 2.002605 0.907982 -1.763130 15 1 0 3.320921 1.184096 -0.670336 16 6 0 2.452252 -0.784353 -0.455150 17 1 0 2.573554 -1.344672 -1.372704 18 1 0 3.337360 -0.955456 0.149052 19 6 0 -1.444191 -1.199583 -0.242333 20 6 0 -1.634486 1.073549 -0.184375 21 8 0 -2.311030 -0.132040 -0.005761 22 8 0 -1.639326 -2.295821 0.182511 23 8 0 -2.078311 2.088598 0.233914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617400 0.8351725 0.6413806 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 815.5353806577 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= 3.39D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.012963 0.008058 0.008896 Ang= 2.02 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) = -605.592644021 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 -0.007678970 0.008397301 0.010049405 2 6 -0.002100245 0.000847808 0.000176576 3 6 0.002382271 -0.002455142 -0.004724360 4 6 -0.001913666 -0.012800833 0.012145143 5 1 0.001118850 0.002465565 -0.007562652 6 1 0.002367613 0.000297647 -0.006348694 7 6 0.006510600 -0.003349447 -0.006837616 8 1 -0.003352174 -0.003753035 0.005141393 9 6 0.005099078 0.009411082 -0.006717464 10 1 -0.003366429 0.000383282 0.002824945 11 1 0.000118960 -0.000153186 0.000170226 12 1 0.000865621 0.000459831 0.001469192 13 6 -0.000606158 0.000727673 -0.001070862 14 1 0.000340914 0.000644590 0.001561706 15 1 -0.001534464 -0.000565282 -0.000012956 16 6 0.000186183 0.000424821 -0.002116863 17 1 -0.000133070 0.000014302 -0.001133882 18 1 0.001319397 0.000264166 0.000836399 19 6 0.002143599 0.002900505 -0.000794135 20 6 0.010870694 -0.004985542 -0.000570327 21 8 -0.015037290 -0.014496780 0.006662883 22 8 0.006422285 0.002801556 -0.003255303 23 8 -0.004023599 0.012519119 0.000107247 ------------------------------------------------------------------- Cartesian Forces: Max 0.015037290 RMS 0.005269745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010856750 RMS 0.002366939 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 --- -0.15701 -0.00079 0.00133 0.00570 0.00763 Eigenvalues --- 0.01225 0.01399 0.01764 0.01819 0.02152 Eigenvalues --- 0.02554 0.02899 0.03103 0.03230 0.03316 Eigenvalues --- 0.03760 0.04090 0.04334 0.04574 0.05036 Eigenvalues --- 0.05235 0.05364 0.05406 0.05732 0.06599 Eigenvalues --- 0.07433 0.07640 0.08843 0.08943 0.09642 Eigenvalues --- 0.10455 0.10646 0.12373 0.13557 0.13848 Eigenvalues --- 0.14707 0.16023 0.19160 0.19910 0.22087 Eigenvalues --- 0.24596 0.26816 0.28234 0.28777 0.29143 Eigenvalues --- 0.29372 0.29570 0.29662 0.29755 0.29890 Eigenvalues --- 0.29895 0.30149 0.30801 0.33459 0.34834 Eigenvalues --- 0.36582 0.40943 0.42638 0.45859 0.55869 Eigenvalues --- 0.70118 0.76067 0.82944 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 -0.57427 -0.46430 -0.23032 0.14901 -0.14785 D6 R1 D20 D46 R13 1 0.13983 0.13915 -0.13319 0.12654 0.12584 RFO step: Lambda0=6.987425345D-05 Lambda=-1.75991504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.07693409 RMS(Int)= 0.00432284 Iteration 2 RMS(Cart)= 0.00495508 RMS(Int)= 0.00137767 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00137759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57673 0.00298 0.00000 0.03675 0.03754 2.61427 R2 2.67766 -0.01085 0.00000 -0.12156 -0.12125 2.55642 R3 2.02567 0.00001 0.00000 -0.00360 -0.00360 2.02207 R4 4.22101 0.00270 0.00000 -0.13783 -0.13770 4.08331 R5 2.02899 -0.00039 0.00000 -0.00324 -0.00324 2.02574 R6 2.87369 -0.00077 0.00000 -0.00121 -0.00071 2.87298 R7 2.57664 0.00183 0.00000 0.00971 0.00924 2.58589 R8 4.35226 0.00101 0.00000 0.14279 0.14212 4.49438 R9 2.03002 -0.00020 0.00000 -0.00386 -0.00386 2.02615 R10 2.88281 -0.00139 0.00000 -0.01088 -0.01087 2.87194 R11 2.02715 -0.00053 0.00000 -0.00524 -0.00524 2.02191 R12 2.01795 -0.00062 0.00000 -0.00220 -0.00220 2.01575 R13 2.56703 0.00291 0.00000 0.00414 0.00313 2.57016 R14 2.82753 -0.00062 0.00000 -0.03817 -0.03849 2.78904 R15 2.01485 -0.00051 0.00000 -0.00861 -0.00861 2.00625 R16 2.82336 -0.00223 0.00000 -0.00934 -0.00908 2.81428 R17 2.04421 -0.00006 0.00000 -0.00179 -0.00179 2.04242 R18 2.05035 -0.00003 0.00000 0.00339 0.00339 2.05374 R19 2.93183 -0.00047 0.00000 0.01145 0.01201 2.94384 R20 2.04456 -0.00018 0.00000 -0.00007 -0.00007 2.04448 R21 2.05081 0.00013 0.00000 -0.00195 -0.00195 2.04886 R22 2.63685 -0.00073 0.00000 -0.01439 -0.01445 2.62240 R23 2.25211 -0.00253 0.00000 -0.00698 -0.00698 2.24513 R24 2.63416 0.00700 0.00000 -0.01141 -0.01119 2.62297 R25 2.23777 0.01086 0.00000 0.01519 0.01519 2.25296 A1 2.07473 0.00060 0.00000 0.01256 0.01191 2.08663 A2 2.10167 0.00107 0.00000 -0.02851 -0.03433 2.06734 A3 2.10346 -0.00191 0.00000 0.00284 -0.00372 2.09974 A4 1.69768 0.00054 0.00000 0.03235 0.03311 1.73079 A5 2.07779 0.00070 0.00000 0.00041 -0.00111 2.07668 A6 2.05666 -0.00041 0.00000 -0.02362 -0.02394 2.03272 A7 1.71942 -0.00120 0.00000 -0.02173 -0.02102 1.69840 A8 1.67126 0.00050 0.00000 0.04974 0.04872 1.71998 A9 2.06800 -0.00022 0.00000 -0.00224 -0.00235 2.06565 A10 1.63455 0.00111 0.00000 0.00554 0.00523 1.63978 A11 2.08306 0.00013 0.00000 0.00636 0.00597 2.08902 A12 2.13018 -0.00001 0.00000 -0.01573 -0.01591 2.11428 A13 1.77475 -0.00135 0.00000 -0.01212 -0.01114 1.76362 A14 1.56862 0.00075 0.00000 -0.01108 -0.01169 1.55693 A15 2.03038 -0.00029 0.00000 0.01406 0.01451 2.04489 A16 2.08928 0.00091 0.00000 0.01769 0.01714 2.10642 A17 2.09287 -0.00062 0.00000 0.01435 0.00953 2.10240 A18 2.09742 -0.00056 0.00000 -0.04345 -0.04711 2.05030 A19 1.59908 0.00000 0.00000 -0.03415 -0.03314 1.56594 A20 1.91332 -0.00136 0.00000 0.01307 0.01042 1.92374 A21 1.66568 -0.00017 0.00000 0.01256 0.01369 1.67937 A22 2.18394 0.00078 0.00000 0.00908 0.00901 2.19295 A23 2.09455 0.00014 0.00000 -0.00753 -0.00692 2.08762 A24 1.88377 -0.00014 0.00000 0.00410 0.00375 1.88753 A25 1.83977 -0.00080 0.00000 -0.00685 -0.01019 1.82958 A26 1.49068 0.00051 0.00000 -0.01198 -0.01087 1.47981 A27 1.87393 -0.00244 0.00000 -0.07994 -0.07761 1.79632 A28 2.19868 0.00092 0.00000 0.03251 0.03153 2.23021 A29 1.88552 0.00022 0.00000 0.01185 0.00986 1.89538 A30 2.07562 0.00023 0.00000 0.00584 0.00354 2.07916 A31 1.92219 0.00034 0.00000 0.00024 0.00094 1.92313 A32 1.88735 0.00005 0.00000 -0.00060 -0.00068 1.88667 A33 1.95720 -0.00077 0.00000 0.00125 0.00022 1.95742 A34 1.85624 -0.00014 0.00000 -0.00153 -0.00168 1.85456 A35 1.93633 0.00041 0.00000 -0.00342 -0.00323 1.93310 A36 1.90095 0.00013 0.00000 0.00404 0.00445 1.90540 A37 1.96114 -0.00055 0.00000 -0.00573 -0.00617 1.95497 A38 1.95204 0.00020 0.00000 -0.01291 -0.01329 1.93875 A39 1.84022 0.00034 0.00000 0.02462 0.02512 1.86534 A40 1.93353 0.00046 0.00000 -0.00666 -0.00640 1.92713 A41 1.89718 -0.00029 0.00000 0.00272 0.00244 1.89962 A42 1.87451 -0.00018 0.00000 0.00028 0.00031 1.87482 A43 1.83762 0.00289 0.00000 0.01210 0.00853 1.84615 A44 2.30146 -0.00214 0.00000 -0.01251 -0.01094 2.29053 A45 2.14312 -0.00085 0.00000 0.00163 0.00324 2.14636 A46 1.84153 0.00123 0.00000 -0.00690 -0.00990 1.83163 A47 2.33029 -0.00850 0.00000 -0.03778 -0.03649 2.29380 A48 2.11086 0.00737 0.00000 0.04560 0.04690 2.15776 A49 1.91607 -0.00194 0.00000 0.03521 0.03066 1.94673 D1 -1.15599 -0.00068 0.00000 -0.01285 -0.01150 -1.16749 D2 -2.97081 0.00021 0.00000 -0.00697 -0.00650 -2.97731 D3 0.59753 0.00011 0.00000 0.05730 0.05693 0.65446 D4 1.89844 -0.00393 0.00000 -0.18378 -0.18187 1.71658 D5 0.08362 -0.00303 0.00000 -0.17790 -0.17687 -0.09325 D6 -2.63122 -0.00314 0.00000 -0.11364 -0.11344 -2.74466 D7 0.04401 0.00041 0.00000 -0.05156 -0.05152 -0.00752 D8 3.09447 -0.00299 0.00000 -0.19710 -0.20023 2.89425 D9 -3.01033 0.00350 0.00000 0.12117 0.12360 -2.88673 D10 0.04013 0.00011 0.00000 -0.02438 -0.02510 0.01503 D11 3.06830 0.00003 0.00000 0.07248 0.07432 -3.14056 D12 0.82715 -0.00040 0.00000 0.07455 0.07683 0.90399 D13 -1.11437 0.00015 0.00000 0.06167 0.06420 -1.05017 D14 -1.10419 0.00060 0.00000 0.07584 0.07611 -1.02809 D15 2.93784 0.00017 0.00000 0.07792 0.07862 3.01646 D16 0.99631 0.00072 0.00000 0.06503 0.06599 1.06230 D17 0.99000 0.00024 0.00000 0.08062 0.08030 1.07030 D18 -1.25115 -0.00018 0.00000 0.08269 0.08282 -1.16833 D19 3.09051 0.00036 0.00000 0.06981 0.07019 -3.12249 D20 -0.78575 0.00044 0.00000 0.01144 0.01227 -0.77348 D21 -2.97320 0.00009 0.00000 0.03500 0.03562 -2.93758 D22 1.27806 0.00000 0.00000 0.02682 0.02748 1.30554 D23 0.98340 0.00126 0.00000 0.07151 0.07154 1.05494 D24 -1.20405 0.00091 0.00000 0.09507 0.09489 -1.10916 D25 3.04722 0.00082 0.00000 0.08689 0.08675 3.13396 D26 2.78015 0.00010 0.00000 0.07464 0.07493 2.85508 D27 0.59270 -0.00025 0.00000 0.09820 0.09828 0.69098 D28 -1.43921 -0.00033 0.00000 0.09002 0.09014 -1.34908 D29 1.13752 0.00039 0.00000 -0.02683 -0.02769 1.10983 D30 -1.91270 0.00380 0.00000 0.11603 0.11383 -1.79888 D31 2.98041 -0.00049 0.00000 -0.03625 -0.03623 2.94418 D32 -0.06981 0.00292 0.00000 0.10661 0.10529 0.03547 D33 -0.47068 -0.00119 0.00000 -0.01584 -0.01579 -0.48647 D34 2.76228 0.00222 0.00000 0.12703 0.12572 2.88801 D35 -1.14542 0.00119 0.00000 0.11640 0.11537 -1.03005 D36 2.93693 0.00017 0.00000 0.08661 0.08653 3.02346 D37 0.86174 -0.00004 0.00000 0.09069 0.08965 0.95140 D38 3.02625 0.00101 0.00000 0.11065 0.10996 3.13621 D39 0.82542 -0.00001 0.00000 0.08085 0.08111 0.90653 D40 -1.24977 -0.00022 0.00000 0.08494 0.08424 -1.16553 D41 0.98587 0.00127 0.00000 0.10002 0.09873 1.08461 D42 -1.21496 0.00025 0.00000 0.07022 0.06989 -1.14507 D43 2.99304 0.00005 0.00000 0.07431 0.07301 3.06605 D44 2.39276 0.00104 0.00000 0.06072 0.06061 2.45337 D45 -1.86883 0.00108 0.00000 0.05868 0.05872 -1.81011 D46 0.22738 0.00081 0.00000 0.06408 0.06394 0.29131 D47 0.74810 -0.00074 0.00000 0.06182 0.06226 0.81035 D48 2.76969 -0.00070 0.00000 0.05979 0.06037 2.83006 D49 -1.41729 -0.00097 0.00000 0.06518 0.06559 -1.35170 D50 -1.04956 0.00042 0.00000 0.07947 0.07929 -0.97027 D51 0.97203 0.00047 0.00000 0.07743 0.07740 1.04944 D52 3.06824 0.00019 0.00000 0.08283 0.08262 -3.13232 D53 0.18280 -0.00079 0.00000 -0.11016 -0.10959 0.07321 D54 1.85127 -0.00041 0.00000 -0.11940 -0.12088 1.73039 D55 -1.81636 0.00229 0.00000 -0.02070 -0.02087 -1.83723 D56 -1.67973 -0.00009 0.00000 -0.08018 -0.07863 -1.75836 D57 -0.01126 0.00028 0.00000 -0.08943 -0.08991 -0.10117 D58 2.60430 0.00298 0.00000 0.00928 0.01009 2.61440 D59 1.97655 -0.00160 0.00000 -0.08866 -0.08785 1.88870 D60 -2.63816 -0.00122 0.00000 -0.09790 -0.09914 -2.73730 D61 -0.02260 0.00148 0.00000 0.00080 0.00087 -0.02173 D62 2.17709 -0.00575 0.00000 -0.07090 -0.07273 2.10436 D63 -0.91643 -0.00332 0.00000 -0.10071 -0.10179 -1.01821 D64 -2.44741 -0.00583 0.00000 -0.10437 -0.10425 -2.55166 D65 0.74226 -0.00340 0.00000 -0.13418 -0.13331 0.60895 D66 0.21064 -0.00419 0.00000 -0.09086 -0.09039 0.12026 D67 -2.88288 -0.00176 0.00000 -0.12068 -0.11944 -3.00232 D68 -2.15016 0.00442 0.00000 0.13181 0.13297 -2.01719 D69 1.02681 0.00073 0.00000 0.09863 0.10065 1.12746 D70 -0.17368 0.00242 0.00000 0.09052 0.08937 -0.08431 D71 3.00329 -0.00128 0.00000 0.05734 0.05705 3.06034 D72 2.48512 0.00514 0.00000 0.19031 0.18895 2.67407 D73 -0.62109 0.00144 0.00000 0.15713 0.15663 -0.46446 D74 0.35960 -0.00070 0.00000 -0.05825 -0.05754 0.30205 D75 2.55713 -0.00049 0.00000 -0.08496 -0.08449 2.47264 D76 -1.67030 -0.00062 0.00000 -0.08685 -0.08636 -1.75666 D77 -1.79789 -0.00089 0.00000 -0.05693 -0.05653 -1.85442 D78 0.39964 -0.00068 0.00000 -0.08364 -0.08348 0.31616 D79 2.45540 -0.00081 0.00000 -0.08553 -0.08535 2.37005 D80 2.44787 -0.00104 0.00000 -0.05553 -0.05529 2.39258 D81 -1.63778 -0.00083 0.00000 -0.08224 -0.08224 -1.72002 D82 0.41797 -0.00096 0.00000 -0.08413 -0.08411 0.33386 D83 -0.32777 0.00649 0.00000 0.14606 0.14751 -0.18026 D84 2.77123 0.00428 0.00000 0.17194 0.17305 2.94429 D85 0.31496 -0.00575 0.00000 -0.14933 -0.14898 0.16598 D86 -2.85654 -0.00300 0.00000 -0.12318 -0.12182 -2.97836 Item Value Threshold Converged? Maximum Force 0.010857 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.296538 0.001800 NO RMS Displacement 0.076586 0.001200 NO Predicted change in Energy=-1.389952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630355 -1.897393 0.121106 2 6 0 -1.295899 -2.163096 0.371027 3 6 0 -2.219690 0.408729 0.445567 4 6 0 -3.074453 -0.620063 0.156668 5 1 0 -3.227985 -2.664612 -0.325195 6 1 0 -4.032058 -0.367309 -0.248175 7 6 0 -0.425728 -1.220684 -1.367854 8 1 0 0.545022 -1.506478 -1.030529 9 6 0 -0.879385 0.055932 -1.487191 10 1 0 -0.389645 0.950491 -1.192163 11 1 0 -2.537035 1.421523 0.293454 12 1 0 -0.920752 -3.151324 0.192695 13 6 0 -0.990527 0.189490 1.312038 14 1 0 -0.154322 0.752644 0.922482 15 1 0 -1.196732 0.594582 2.299206 16 6 0 -0.626460 -1.319418 1.444067 17 1 0 0.447264 -1.451287 1.429263 18 1 0 -0.985066 -1.683749 2.400195 19 6 0 -1.124684 -2.052201 -2.367011 20 6 0 -1.873254 0.105170 -2.595196 21 8 0 -1.859060 -1.168946 -3.145662 22 8 0 -1.137063 -3.228039 -2.536633 23 8 0 -2.566410 0.989229 -2.994391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383414 0.000000 3 C 2.364766 2.733721 0.000000 4 C 1.352797 2.364351 1.368391 0.000000 5 H 1.070033 2.114049 3.325081 2.106169 0.000000 6 H 2.107676 3.330891 2.090022 1.069949 2.435173 7 C 2.745053 2.160797 3.026843 3.114587 3.320348 8 H 3.400308 2.405098 3.672942 3.910980 4.009283 9 C 3.077011 2.924132 2.378326 2.824459 3.777237 10 H 3.854335 3.599900 2.514901 3.390306 4.677262 11 H 3.324698 3.794197 1.072193 2.115562 4.190065 12 H 2.121370 1.071976 3.798047 3.323704 2.414213 13 C 2.909027 2.552139 1.519763 2.516545 3.979026 14 H 3.714249 3.179440 2.147433 3.316317 4.762536 15 H 3.606845 3.366377 2.125314 3.097041 4.651432 16 C 2.469793 1.520314 2.553797 2.852922 3.421662 17 H 3.373726 2.159896 3.397052 3.835743 4.249440 18 H 2.819019 2.108059 3.118226 3.245054 3.663404 19 C 2.912343 2.745627 3.894330 3.495937 2.994652 20 C 3.458578 3.778472 3.075452 3.088948 3.828824 21 O 3.434720 3.697646 3.939040 3.561438 3.473616 22 O 3.326276 3.100616 4.826145 4.220058 3.095135 23 O 4.247705 4.783031 3.505782 3.574508 4.573056 6 7 8 9 10 6 H 0.000000 7 C 3.871375 0.000000 8 H 4.781155 1.066687 0.000000 9 C 3.413743 1.360072 2.163008 0.000000 10 H 3.986839 2.178571 2.633709 1.061660 0.000000 11 H 2.393403 3.768132 4.452549 2.789864 2.653340 12 H 4.198254 2.531350 2.519978 3.620804 4.361742 13 C 3.463409 3.080488 3.274422 2.804617 2.685369 14 H 4.202567 3.035346 3.067078 2.611063 2.136877 15 H 3.931089 4.163768 4.305263 3.837663 3.601071 16 C 3.920242 2.820805 2.744264 3.247743 3.486872 17 H 4.904400 2.939244 2.462352 3.540821 3.652510 18 H 4.246298 3.837379 3.760646 4.260215 4.494305 19 C 3.972550 1.475898 2.207241 2.297494 3.307069 20 C 3.223690 2.315079 3.300553 1.489253 2.210015 21 O 3.709444 2.284233 3.219833 2.282677 3.235329 22 O 4.669241 2.429303 2.839283 3.457194 4.452678 23 O 3.395589 3.480209 4.445932 2.447191 2.826275 11 12 13 14 15 11 H 0.000000 12 H 4.851129 0.000000 13 C 2.224209 3.524037 0.000000 14 H 2.553507 4.044870 1.080804 0.000000 15 H 2.550154 4.306433 1.086793 1.734062 0.000000 16 C 3.533690 2.237950 1.557813 2.188243 2.172526 17 H 4.295247 2.508126 2.184751 2.340096 2.764978 18 H 4.060749 2.651597 2.166365 2.968128 2.290370 19 C 4.597779 2.793162 4.310287 4.430522 5.365094 20 C 3.243099 4.391395 4.006594 3.968377 4.965116 21 O 4.358635 3.994355 4.740336 4.811282 5.761536 22 O 5.620297 2.738960 5.149101 5.364428 6.164521 23 O 3.316273 5.478128 4.654924 4.606087 5.482147 16 17 18 19 20 16 C 0.000000 17 H 1.081893 0.000000 18 H 1.084212 1.745943 0.000000 19 C 3.912738 4.152567 4.783461 0.000000 20 C 4.460897 4.899351 5.379874 2.294924 0.000000 21 O 4.754741 5.131158 5.637856 1.387712 1.388015 22 O 4.444043 4.625501 5.174959 1.188074 3.414043 23 O 5.365927 5.882777 6.224710 3.423810 1.192217 21 22 23 21 O 0.000000 22 O 2.265405 0.000000 23 O 2.276169 4.476373 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 0.901294 -0.632942 1.418429 2 6 0 1.251732 -1.316246 0.267724 3 6 0 1.402488 1.412294 0.342355 4 6 0 0.976024 0.717593 1.441452 5 1 0 0.357285 -1.156630 2.176569 6 1 0 0.504198 1.273638 2.224387 7 6 0 -0.341677 -0.646568 -1.029051 8 1 0 0.062154 -1.236045 -1.821048 9 6 0 -0.421832 0.711043 -1.012834 10 1 0 -0.029928 1.394289 -1.724669 11 1 0 1.285571 2.477575 0.309088 12 1 0 1.046779 -2.366545 0.204482 13 6 0 2.359394 0.787700 -0.659589 14 1 0 2.081014 1.067657 -1.665703 15 1 0 3.347474 1.207060 -0.489431 16 6 0 2.429896 -0.761988 -0.517185 17 1 0 2.502283 -1.227575 -1.491085 18 1 0 3.326154 -1.022472 0.034525 19 6 0 -1.448259 -1.182175 -0.212426 20 6 0 -1.608471 1.107137 -0.204829 21 8 0 -2.233025 -0.088119 0.123624 22 8 0 -1.690493 -2.287445 0.149818 23 8 0 -2.012296 2.177308 0.131384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511598 0.8500081 0.6460255 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2934521634 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= 3.26D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.011525 0.001476 0.006721 Ang= -1.54 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) = -605.598732066 A.U. after 16 cycles NFock= 16 Conv=0.70D-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 0.022809445 -0.044540265 -0.004344260 2 6 -0.013338180 0.003172066 0.006362901 3 6 0.008140224 -0.005001640 -0.005085614 4 6 -0.014641892 0.043827850 0.001054666 5 1 -0.002670082 -0.000734708 -0.001265968 6 1 -0.003671498 -0.002110480 -0.000181675 7 6 0.008710715 -0.000609278 0.008362162 8 1 -0.000864426 -0.001616604 0.003297189 9 6 -0.004419813 0.013757593 -0.001793390 10 1 0.001117763 0.001014982 0.001780008 11 1 0.000362721 0.000706474 -0.000525253 12 1 0.001007147 -0.000596379 0.000569434 13 6 -0.000584991 0.001906831 0.001089715 14 1 0.000283607 0.001104981 0.001339961 15 1 -0.000731078 -0.001680646 -0.000508213 16 6 0.003624879 0.001247026 -0.003870553 17 1 0.000389776 0.000144286 0.000328433 18 1 0.000149504 -0.000725699 -0.000102443 19 6 0.001941663 0.005434334 -0.005968681 20 6 0.007868833 0.002767579 0.010736070 21 8 -0.020287381 -0.008242551 -0.004342676 22 8 0.002189298 -0.005712818 -0.003923186 23 8 0.002613763 -0.003512934 -0.003008625 ------------------------------------------------------------------- Cartesian Forces: Max 0.044540265 RMS 0.009546421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037924280 RMS 0.003924907 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 --- -0.15668 -0.00509 0.00098 0.00579 0.00827 Eigenvalues --- 0.01217 0.01578 0.01769 0.01817 0.02279 Eigenvalues --- 0.02325 0.02550 0.02842 0.03113 0.03215 Eigenvalues --- 0.03708 0.04013 0.04285 0.04543 0.04915 Eigenvalues --- 0.05214 0.05257 0.05344 0.05662 0.05968 Eigenvalues --- 0.07386 0.07616 0.08791 0.09002 0.09652 Eigenvalues --- 0.10457 0.10717 0.12246 0.13473 0.13750 Eigenvalues --- 0.14804 0.15981 0.19071 0.21768 0.22174 Eigenvalues --- 0.24445 0.26777 0.28241 0.28806 0.29106 Eigenvalues --- 0.29369 0.29560 0.29646 0.29758 0.29891 Eigenvalues --- 0.29911 0.30143 0.30816 0.33537 0.34836 Eigenvalues --- 0.36614 0.40690 0.42463 0.44717 0.55118 Eigenvalues --- 0.70083 0.75853 0.82791 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D33 D6 1 0.56515 0.47462 0.22223 0.14694 -0.14574 D3 R1 D20 R13 D34 1 -0.14532 -0.13471 0.13062 -0.12499 0.12466 RFO step: Lambda0=6.918375731D-04 Lambda=-1.89694702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.07168950 RMS(Int)= 0.00260773 Iteration 2 RMS(Cart)= 0.00313410 RMS(Int)= 0.00070686 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00070681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 -0.00861 0.00000 -0.02837 -0.02890 2.58537 R2 2.55642 0.03792 0.00000 0.14991 0.15004 2.70646 R3 2.02207 0.00255 0.00000 0.00148 0.00148 2.02355 R4 4.08331 0.00113 0.00000 -0.08516 -0.08508 3.99823 R5 2.02574 0.00081 0.00000 0.00438 0.00438 2.03012 R6 2.87298 0.00173 0.00000 0.00564 0.00601 2.87899 R7 2.58589 -0.00054 0.00000 -0.00718 -0.00651 2.57937 R8 4.49438 -0.00542 0.00000 -0.16369 -0.16356 4.33082 R9 2.02615 0.00063 0.00000 0.00150 0.00150 2.02765 R10 2.87194 0.00131 0.00000 0.00628 0.00550 2.87743 R11 2.02191 0.00286 0.00000 0.00058 0.00058 2.02249 R12 2.01575 0.00069 0.00000 0.00037 0.00037 2.01612 R13 2.57016 0.00613 0.00000 0.00926 0.00925 2.57941 R14 2.78904 0.01044 0.00000 0.00155 0.00168 2.79072 R15 2.00625 0.00187 0.00000 -0.00025 -0.00025 2.00600 R16 2.81428 -0.00278 0.00000 -0.02163 -0.02195 2.79233 R17 2.04242 0.00031 0.00000 -0.00063 -0.00063 2.04179 R18 2.05374 -0.00095 0.00000 -0.00436 -0.00436 2.04939 R19 2.94384 0.00413 0.00000 0.00872 0.00831 2.95215 R20 2.04448 0.00036 0.00000 -0.00057 -0.00057 2.04391 R21 2.04886 0.00010 0.00000 -0.00290 -0.00290 2.04596 R22 2.62240 0.00416 0.00000 -0.01459 -0.01421 2.60818 R23 2.24513 0.00619 0.00000 0.00931 0.00931 2.25445 R24 2.62297 0.00781 0.00000 -0.02302 -0.02290 2.60007 R25 2.25296 -0.00312 0.00000 0.00521 0.00521 2.25817 A1 2.08663 -0.00364 0.00000 -0.01639 -0.01775 2.06888 A2 2.06734 0.00363 0.00000 0.04890 0.04875 2.11609 A3 2.09974 0.00008 0.00000 -0.04308 -0.04256 2.05718 A4 1.73079 0.00047 0.00000 -0.01817 -0.01876 1.71203 A5 2.07668 -0.00296 0.00000 -0.01235 -0.01192 2.06476 A6 2.03272 0.00351 0.00000 0.03053 0.03056 2.06328 A7 1.69840 0.00197 0.00000 0.01991 0.02065 1.71905 A8 1.71998 -0.00422 0.00000 0.00251 0.00235 1.72233 A9 2.06565 0.00027 0.00000 -0.02056 -0.02082 2.04483 A10 1.63978 0.00151 0.00000 0.01225 0.01197 1.65174 A11 2.08902 -0.00205 0.00000 -0.01032 -0.01056 2.07846 A12 2.11428 0.00108 0.00000 0.01278 0.01264 2.12692 A13 1.76362 0.00020 0.00000 -0.01007 -0.00923 1.75439 A14 1.55693 -0.00138 0.00000 0.00884 0.00788 1.56481 A15 2.04489 0.00091 0.00000 -0.00525 -0.00486 2.04004 A16 2.10642 -0.00412 0.00000 -0.03087 -0.03070 2.07572 A17 2.10240 -0.00058 0.00000 -0.03517 -0.03531 2.06709 A18 2.05030 0.00473 0.00000 0.06294 0.06280 2.11311 A19 1.56594 -0.00025 0.00000 0.00297 0.00247 1.56842 A20 1.92374 0.00178 0.00000 -0.01330 -0.01496 1.90878 A21 1.67937 -0.00059 0.00000 0.01739 0.01945 1.69882 A22 2.19295 -0.00126 0.00000 -0.00216 -0.00086 2.19209 A23 2.08762 0.00214 0.00000 0.00236 0.00263 2.09025 A24 1.88753 -0.00119 0.00000 -0.00280 -0.00423 1.88329 A25 1.82958 0.00100 0.00000 0.04064 0.03903 1.86861 A26 1.47981 -0.00028 0.00000 0.01507 0.01548 1.49529 A27 1.79632 -0.00145 0.00000 -0.09367 -0.09366 1.70266 A28 2.23021 -0.00136 0.00000 0.01369 0.01300 2.24320 A29 1.89538 -0.00126 0.00000 0.00122 0.00155 1.89693 A30 2.07916 0.00299 0.00000 -0.00271 -0.00283 2.07633 A31 1.92313 -0.00067 0.00000 -0.00859 -0.00816 1.91497 A32 1.88667 -0.00021 0.00000 0.00368 0.00434 1.89101 A33 1.95742 0.00187 0.00000 0.01029 0.00848 1.96591 A34 1.85456 0.00026 0.00000 0.00363 0.00336 1.85792 A35 1.93310 -0.00081 0.00000 -0.00871 -0.00842 1.92468 A36 1.90540 -0.00053 0.00000 -0.00026 0.00047 1.90588 A37 1.95497 0.00242 0.00000 0.00883 0.00781 1.96278 A38 1.93875 0.00034 0.00000 0.00044 0.00095 1.93970 A39 1.86534 -0.00195 0.00000 -0.01127 -0.01118 1.85416 A40 1.92713 -0.00157 0.00000 -0.00212 -0.00236 1.92477 A41 1.89962 0.00042 0.00000 0.00475 0.00563 1.90524 A42 1.87482 0.00025 0.00000 -0.00122 -0.00139 1.87344 A43 1.84615 0.00214 0.00000 -0.00281 -0.00432 1.84183 A44 2.29053 -0.00001 0.00000 -0.00767 -0.00715 2.28338 A45 2.14636 -0.00217 0.00000 0.01102 0.01153 2.15789 A46 1.83163 0.00684 0.00000 0.00582 0.00380 1.83543 A47 2.29380 0.00025 0.00000 0.01876 0.01976 2.31356 A48 2.15776 -0.00709 0.00000 -0.02460 -0.02360 2.13416 A49 1.94673 -0.00546 0.00000 0.01998 0.01794 1.96467 D1 -1.16749 0.00151 0.00000 0.00308 0.00417 -1.16332 D2 -2.97731 -0.00022 0.00000 -0.00567 -0.00538 -2.98269 D3 0.65446 -0.00207 0.00000 0.00488 0.00500 0.65946 D4 1.71658 0.00185 0.00000 -0.04855 -0.04860 1.66798 D5 -0.09325 0.00012 0.00000 -0.05731 -0.05814 -0.15139 D6 -2.74466 -0.00173 0.00000 -0.04675 -0.04776 -2.79243 D7 -0.00752 0.00083 0.00000 -0.02433 -0.02417 -0.03168 D8 2.89425 0.00162 0.00000 -0.03101 -0.03030 2.86395 D9 -2.88673 -0.00003 0.00000 0.01445 0.01322 -2.87351 D10 0.01503 0.00076 0.00000 0.00777 0.00709 0.02212 D11 -3.14056 0.00292 0.00000 0.10979 0.10923 -3.03134 D12 0.90399 0.00392 0.00000 0.11457 0.11321 1.01719 D13 -1.05017 0.00502 0.00000 0.11351 0.11346 -0.93671 D14 -1.02809 0.00047 0.00000 0.09771 0.09743 -0.93066 D15 3.01646 0.00147 0.00000 0.10249 0.10141 3.11787 D16 1.06230 0.00257 0.00000 0.10144 0.10166 1.16397 D17 1.07030 0.00025 0.00000 0.08191 0.08158 1.15188 D18 -1.16833 0.00125 0.00000 0.08669 0.08556 -1.08277 D19 -3.12249 0.00234 0.00000 0.08564 0.08581 -3.03668 D20 -0.77348 -0.00004 0.00000 0.04813 0.04769 -0.72580 D21 -2.93758 -0.00003 0.00000 0.04405 0.04426 -2.89333 D22 1.30554 0.00063 0.00000 0.05187 0.05191 1.35745 D23 1.05494 -0.00083 0.00000 0.03732 0.03607 1.09101 D24 -1.10916 -0.00082 0.00000 0.03324 0.03264 -1.07652 D25 3.13396 -0.00015 0.00000 0.04106 0.04030 -3.10893 D26 2.85508 -0.00093 0.00000 0.05635 0.05558 2.91066 D27 0.69098 -0.00092 0.00000 0.05227 0.05215 0.74313 D28 -1.34908 -0.00026 0.00000 0.06009 0.05980 -1.28928 D29 1.10983 -0.00024 0.00000 0.00287 0.00168 1.11151 D30 -1.79888 -0.00034 0.00000 0.02202 0.02146 -1.77742 D31 2.94418 0.00045 0.00000 -0.00381 -0.00431 2.93987 D32 0.03547 0.00035 0.00000 0.01534 0.01546 0.05094 D33 -0.48647 0.00037 0.00000 -0.01599 -0.01619 -0.50266 D34 2.88801 0.00027 0.00000 0.00316 0.00359 2.89160 D35 -1.03005 -0.00261 0.00000 0.05816 0.05874 -0.97131 D36 3.02346 -0.00122 0.00000 0.03632 0.03582 3.05928 D37 0.95140 -0.00419 0.00000 0.03795 0.03656 0.98796 D38 3.13621 -0.00093 0.00000 0.06757 0.06837 -3.07861 D39 0.90653 0.00046 0.00000 0.04574 0.04544 0.95197 D40 -1.16553 -0.00251 0.00000 0.04736 0.04619 -1.11934 D41 1.08461 -0.00158 0.00000 0.07193 0.07249 1.15709 D42 -1.14507 -0.00019 0.00000 0.05010 0.04956 -1.09551 D43 3.06605 -0.00317 0.00000 0.05172 0.05031 3.11637 D44 2.45337 0.00136 0.00000 0.07281 0.07247 2.52584 D45 -1.81011 0.00120 0.00000 0.07458 0.07450 -1.73561 D46 0.29131 0.00156 0.00000 0.08305 0.08335 0.37466 D47 0.81035 0.00040 0.00000 0.05277 0.05307 0.86343 D48 2.83006 0.00024 0.00000 0.05455 0.05511 2.88516 D49 -1.35170 0.00060 0.00000 0.06302 0.06395 -1.28775 D50 -0.97027 0.00081 0.00000 0.06002 0.05985 -0.91042 D51 1.04944 0.00065 0.00000 0.06179 0.06189 1.11132 D52 -3.13232 0.00101 0.00000 0.07027 0.07073 -3.06160 D53 0.07321 0.00075 0.00000 -0.09406 -0.09614 -0.02294 D54 1.73039 0.00074 0.00000 -0.03724 -0.03851 1.69188 D55 -1.83723 0.00244 0.00000 -0.00717 -0.00816 -1.84538 D56 -1.75836 0.00031 0.00000 -0.08567 -0.08651 -1.84487 D57 -0.10117 0.00030 0.00000 -0.02885 -0.02888 -0.13005 D58 2.61440 0.00201 0.00000 0.00122 0.00147 2.61587 D59 1.88870 0.00029 0.00000 -0.08108 -0.08219 1.80651 D60 -2.73730 0.00028 0.00000 -0.02426 -0.02456 -2.76186 D61 -0.02173 0.00198 0.00000 0.00581 0.00580 -0.01594 D62 2.10436 -0.00298 0.00000 -0.07733 -0.07793 2.02643 D63 -1.01821 -0.00035 0.00000 -0.11048 -0.11110 -1.12931 D64 -2.55166 -0.00331 0.00000 -0.06355 -0.06339 -2.61505 D65 0.60895 -0.00068 0.00000 -0.09670 -0.09656 0.51239 D66 0.12026 -0.00436 0.00000 -0.06922 -0.06844 0.05182 D67 -3.00232 -0.00173 0.00000 -0.10238 -0.10161 -3.10392 D68 -2.01719 0.00122 0.00000 0.05473 0.05510 -1.96209 D69 1.12746 0.00033 0.00000 0.06115 0.06163 1.18909 D70 -0.08431 0.00122 0.00000 0.05882 0.05843 -0.02588 D71 3.06034 0.00033 0.00000 0.06525 0.06496 3.12530 D72 2.67407 0.00163 0.00000 0.09041 0.08979 2.76386 D73 -0.46446 0.00075 0.00000 0.09684 0.09632 -0.36815 D74 0.30205 -0.00140 0.00000 -0.09058 -0.09090 0.21116 D75 2.47264 -0.00036 0.00000 -0.08516 -0.08571 2.38693 D76 -1.75666 -0.00072 0.00000 -0.08502 -0.08540 -1.84206 D77 -1.85442 -0.00130 0.00000 -0.08043 -0.08018 -1.93460 D78 0.31616 -0.00026 0.00000 -0.07500 -0.07499 0.24117 D79 2.37005 -0.00061 0.00000 -0.07486 -0.07468 2.29536 D80 2.39258 -0.00083 0.00000 -0.07963 -0.07967 2.31290 D81 -1.72002 0.00021 0.00000 -0.07421 -0.07449 -1.79451 D82 0.33386 -0.00015 0.00000 -0.07407 -0.07418 0.25968 D83 -0.18026 0.00622 0.00000 0.10896 0.10888 -0.07138 D84 2.94429 0.00388 0.00000 0.13844 0.13879 3.08307 D85 0.16598 -0.00450 0.00000 -0.10377 -0.10425 0.06173 D86 -2.97836 -0.00369 0.00000 -0.10947 -0.10986 -3.08822 Item Value Threshold Converged? Maximum Force 0.037924 0.000450 NO RMS Force 0.003925 0.000300 NO Maximum Displacement 0.265649 0.001800 NO RMS Displacement 0.071969 0.001200 NO Predicted change in Energy=-1.272016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584780 -1.954343 0.101586 2 6 0 -1.262888 -2.166797 0.383044 3 6 0 -2.211063 0.410663 0.371083 4 6 0 -3.071248 -0.607519 0.077043 5 1 0 -3.181705 -2.710730 -0.365544 6 1 0 -4.016596 -0.415492 -0.386523 7 6 0 -0.442198 -1.277825 -1.352667 8 1 0 0.528354 -1.612013 -1.061829 9 6 0 -0.844724 0.024272 -1.427817 10 1 0 -0.324447 0.896116 -1.117899 11 1 0 -2.512611 1.421465 0.174485 12 1 0 -0.867886 -3.157693 0.255744 13 6 0 -1.023267 0.215457 1.303588 14 1 0 -0.190281 0.813424 0.963029 15 1 0 -1.292743 0.593994 2.283489 16 6 0 -0.598274 -1.282461 1.430552 17 1 0 0.478872 -1.371341 1.389408 18 1 0 -0.916823 -1.661880 2.393232 19 6 0 -1.216873 -2.050486 -2.344520 20 6 0 -1.873521 0.141657 -2.481959 21 8 0 -1.998883 -1.124721 -3.005086 22 8 0 -1.217500 -3.216453 -2.597050 23 8 0 -2.513195 1.065896 -2.887620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368121 0.000000 3 C 2.409471 2.746358 0.000000 4 C 1.432197 2.407313 1.364945 0.000000 5 H 1.070818 2.130283 3.350800 2.152110 0.000000 6 H 2.157872 3.352941 2.125195 1.070257 2.442458 7 C 2.676413 2.115773 2.991854 3.066804 3.245385 8 H 3.341007 2.367276 3.694437 3.906812 3.931480 9 C 3.046602 2.873128 2.291773 2.760648 3.751018 10 H 3.836843 3.537646 2.451948 3.351674 4.662541 11 H 3.377366 3.805382 1.072988 2.106739 4.220705 12 H 2.102270 1.074293 3.814524 3.374926 2.437116 13 C 2.931069 2.565142 1.522672 2.525061 4.000928 14 H 3.759820 3.220029 2.143869 3.332270 4.809717 15 H 3.595008 3.351798 2.129370 3.078168 4.637537 16 C 2.482696 1.523494 2.567144 2.898816 3.455434 17 H 3.374069 2.163156 3.383530 3.861228 4.274768 18 H 2.849431 2.101323 3.171684 3.334361 3.720299 19 C 2.804255 2.730431 3.797390 3.374141 2.865804 20 C 3.402030 3.729622 2.885506 2.923064 3.785058 21 O 3.268480 3.620365 3.714963 3.304086 3.298738 22 O 3.277958 3.159873 4.790924 4.170574 3.015538 23 O 4.249979 4.765587 3.337628 3.449778 4.590280 6 7 8 9 10 6 H 0.000000 7 C 3.801760 0.000000 8 H 4.748081 1.066883 0.000000 9 C 3.367263 1.364966 2.167191 0.000000 10 H 3.985874 2.189749 2.649740 1.061531 0.000000 11 H 2.439490 3.728937 4.469668 2.702104 2.595055 12 H 4.224518 2.510398 2.464673 3.599974 4.314578 13 C 3.494938 3.102132 3.367844 2.743902 2.610602 14 H 4.239365 3.130372 3.240251 2.601384 2.086887 15 H 3.945554 4.177172 4.401592 3.781414 3.549411 16 C 3.967155 2.787595 2.754970 3.152548 3.363893 17 H 4.927151 2.894148 2.463521 3.411216 3.474661 18 H 4.346161 3.795330 3.745461 4.177167 4.384324 19 C 3.787533 1.476786 2.209835 2.298578 3.314133 20 C 3.048612 2.310610 3.295623 1.477640 2.197611 21 O 3.380984 2.275346 3.225001 2.267168 3.232490 22 O 4.535058 2.430609 2.824737 3.465309 4.460790 23 O 3.272646 3.483983 4.444742 2.449450 2.819815 11 12 13 14 15 11 H 0.000000 12 H 4.866252 0.000000 13 C 2.224292 3.535571 0.000000 14 H 2.526803 4.090131 1.080468 0.000000 15 H 2.573069 4.285721 1.084488 1.734125 0.000000 16 C 3.543107 2.229206 1.562209 2.185811 2.175057 17 H 4.269049 2.507988 2.186713 2.324384 2.792945 18 H 4.120242 2.609350 2.173258 2.949657 2.289613 19 C 4.480934 2.847643 4.298915 4.493968 5.330806 20 C 3.017124 4.403638 3.880559 3.892622 4.821971 21 O 4.105686 4.005639 4.616555 4.772147 5.605501 22 O 5.555988 2.874737 5.199106 5.474417 6.192320 23 O 3.082680 5.516021 4.528725 4.504128 5.334094 16 17 18 19 20 16 C 0.000000 17 H 1.081590 0.000000 18 H 1.082676 1.743571 0.000000 19 C 3.901755 4.156802 4.763123 0.000000 20 C 4.354550 4.776023 5.285405 2.292503 0.000000 21 O 4.654188 5.050908 5.531839 1.380191 1.375897 22 O 4.510581 4.708924 5.235458 1.193001 3.423524 23 O 5.275254 5.760691 6.154394 3.418661 1.194973 21 22 23 21 O 0.000000 22 O 2.269888 0.000000 23 O 2.253247 4.483500 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 0.820213 -0.755015 1.387016 2 6 0 1.236681 -1.355124 0.230219 3 6 0 1.311608 1.385240 0.395356 4 6 0 0.842298 0.675030 1.462327 5 1 0 0.230212 -1.285082 2.106445 6 1 0 0.287810 1.152868 2.243137 7 6 0 -0.318435 -0.676691 -1.033837 8 1 0 0.057069 -1.290915 -1.821216 9 6 0 -0.340105 0.688102 -1.032253 10 1 0 0.094124 1.357090 -1.732787 11 1 0 1.159148 2.446982 0.367730 12 1 0 1.080815 -2.412338 0.120166 13 6 0 2.358460 0.815053 -0.552016 14 1 0 2.164039 1.156707 -1.558437 15 1 0 3.326366 1.216767 -0.272911 16 6 0 2.419071 -0.745473 -0.512285 17 1 0 2.497027 -1.143292 -1.515031 18 1 0 3.306203 -1.053060 0.026764 19 6 0 -1.449992 -1.149685 -0.211187 20 6 0 -1.494838 1.142302 -0.229936 21 8 0 -2.124376 -0.010594 0.179460 22 8 0 -1.789357 -2.253735 0.087403 23 8 0 -1.900339 2.228308 0.060102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2466808 0.8873721 0.6629516 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 824.0393795072 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= 3.19D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.008631 0.011954 0.008917 Ang= -1.97 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) = -605.602971365 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 -0.017653937 0.029479447 -0.004215709 2 6 -0.002427339 -0.002556553 0.007636032 3 6 0.005056225 -0.004587486 -0.004231052 4 6 0.009940278 -0.030227140 0.005639531 5 1 0.000464406 -0.002716861 0.001364458 6 1 -0.001446254 0.001970996 0.000867129 7 6 0.011352113 0.002185501 0.007118960 8 1 -0.000367479 -0.001115592 0.001864434 9 6 -0.002672913 0.015334567 -0.002217581 10 1 0.003724597 -0.000355145 -0.000222402 11 1 0.001021664 0.001019650 -0.000400331 12 1 0.001556852 0.000532734 -0.000063358 13 6 -0.000907588 -0.001524828 0.000598893 14 1 -0.000095680 0.001341937 0.002028030 15 1 -0.001593324 -0.001079127 0.000402801 16 6 -0.000924025 0.002094455 -0.004339391 17 1 0.000301897 -0.000591704 -0.000534650 18 1 0.000052832 0.000089328 0.001230414 19 6 0.008756668 -0.002157040 -0.006686223 20 6 0.004246237 0.008824332 0.002173631 21 8 -0.021017683 -0.017035979 -0.009091346 22 8 -0.001553823 0.003396001 -0.001240700 23 8 0.004186276 -0.002321492 0.002318430 ------------------------------------------------------------------- Cartesian Forces: Max 0.030227140 RMS 0.007589346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025825419 RMS 0.003334040 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 --- -0.15773 -0.00823 0.00049 0.00533 0.00906 Eigenvalues --- 0.01211 0.01576 0.01773 0.01818 0.02111 Eigenvalues --- 0.02289 0.02549 0.02828 0.03125 0.03187 Eigenvalues --- 0.03712 0.04043 0.04314 0.04519 0.04997 Eigenvalues --- 0.05214 0.05325 0.05492 0.05658 0.05823 Eigenvalues --- 0.07443 0.07635 0.08766 0.09092 0.09674 Eigenvalues --- 0.10463 0.10909 0.12120 0.13386 0.13745 Eigenvalues --- 0.14848 0.16033 0.19234 0.22335 0.23663 Eigenvalues --- 0.25175 0.27309 0.28245 0.28845 0.29096 Eigenvalues --- 0.29438 0.29585 0.29678 0.29778 0.29895 Eigenvalues --- 0.29948 0.30153 0.31496 0.33735 0.34844 Eigenvalues --- 0.36742 0.40483 0.42366 0.43969 0.54705 Eigenvalues --- 0.70110 0.75464 0.82685 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D33 D3 1 -0.56517 -0.48517 -0.22053 -0.14638 0.14488 D6 R1 D46 D20 R13 1 0.14128 0.13235 0.12994 -0.12742 0.12630 RFO step: Lambda0=6.893457231D-05 Lambda=-1.60245945D-02. 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)= 0.05250582 RMS(Int)= 0.00226691 Iteration 2 RMS(Cart)= 0.00237951 RMS(Int)= 0.00065581 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00065578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58537 0.00690 0.00000 0.01952 0.01956 2.60494 R2 2.70646 -0.02583 0.00000 -0.11786 -0.11679 2.58967 R3 2.02355 0.00106 0.00000 0.00161 0.00161 2.02516 R4 3.99823 0.00597 0.00000 0.12933 0.12850 4.12673 R5 2.03012 0.00009 0.00000 -0.00083 -0.00083 2.02929 R6 2.87899 -0.00278 0.00000 -0.01104 -0.01162 2.86736 R7 2.57937 0.00396 0.00000 0.02486 0.02583 2.60520 R8 4.33082 0.00119 0.00000 -0.12415 -0.12352 4.20731 R9 2.02765 0.00075 0.00000 0.00197 0.00197 2.02963 R10 2.87743 -0.00251 0.00000 -0.01200 -0.01197 2.86546 R11 2.02249 0.00126 0.00000 0.00400 0.00400 2.02649 R12 2.01612 0.00052 0.00000 0.00175 0.00175 2.01787 R13 2.57941 0.00347 0.00000 0.01387 0.01408 2.59350 R14 2.79072 0.01037 0.00000 0.01281 0.01317 2.80389 R15 2.00600 0.00147 0.00000 0.00361 0.00361 2.00961 R16 2.79233 0.00226 0.00000 -0.01722 -0.01722 2.77511 R17 2.04179 0.00003 0.00000 -0.00173 -0.00173 2.04006 R18 2.04939 0.00038 0.00000 0.00063 0.00063 2.05001 R19 2.95215 -0.00447 0.00000 -0.01503 -0.01577 2.93637 R20 2.04391 0.00037 0.00000 0.00057 0.00057 2.04448 R21 2.04596 0.00105 0.00000 0.00482 0.00482 2.05078 R22 2.60818 0.00453 0.00000 -0.01664 -0.01699 2.59119 R23 2.25445 -0.00306 0.00000 0.00335 0.00335 2.25780 R24 2.60007 0.01536 0.00000 0.05495 0.05437 2.65444 R25 2.25817 -0.00482 0.00000 -0.00596 -0.00596 2.25221 A1 2.06888 -0.00041 0.00000 -0.01094 -0.01172 2.05716 A2 2.11609 -0.00166 0.00000 -0.04606 -0.04595 2.07014 A3 2.05718 0.00234 0.00000 0.04331 0.04256 2.09974 A4 1.71203 0.00123 0.00000 -0.00270 -0.00324 1.70879 A5 2.06476 0.00129 0.00000 0.01894 0.01943 2.08419 A6 2.06328 -0.00062 0.00000 0.02438 0.02392 2.08720 A7 1.71905 -0.00077 0.00000 0.00520 0.00486 1.72391 A8 1.72233 -0.00006 0.00000 -0.03011 -0.02971 1.69261 A9 2.04483 -0.00087 0.00000 -0.02974 -0.03008 2.01475 A10 1.65174 0.00213 0.00000 0.05807 0.05882 1.71056 A11 2.07846 0.00094 0.00000 -0.00774 -0.00715 2.07131 A12 2.12692 -0.00086 0.00000 -0.00977 -0.01284 2.11408 A13 1.75439 -0.00259 0.00000 -0.04638 -0.04673 1.70766 A14 1.56481 0.00244 0.00000 0.04574 0.04622 1.61104 A15 2.04004 -0.00072 0.00000 -0.00002 0.00021 2.04025 A16 2.07572 0.00369 0.00000 0.00970 0.00981 2.08553 A17 2.06709 0.00002 0.00000 0.03059 0.02953 2.09662 A18 2.11311 -0.00358 0.00000 -0.05252 -0.05299 2.06012 A19 1.56842 0.00099 0.00000 0.00684 0.00741 1.57582 A20 1.90878 -0.00105 0.00000 -0.02672 -0.02693 1.88186 A21 1.69882 0.00020 0.00000 -0.04217 -0.04252 1.65630 A22 2.19209 0.00111 0.00000 0.02861 0.02830 2.22039 A23 2.09025 -0.00013 0.00000 -0.01327 -0.01409 2.07616 A24 1.88329 -0.00108 0.00000 0.01278 0.01210 1.89539 A25 1.86861 -0.00361 0.00000 -0.00074 -0.00209 1.86653 A26 1.49529 0.00260 0.00000 0.05359 0.05446 1.54975 A27 1.70266 0.00064 0.00000 -0.07112 -0.07105 1.63161 A28 2.24320 -0.00048 0.00000 -0.01173 -0.01222 2.23098 A29 1.89693 -0.00101 0.00000 -0.01873 -0.01943 1.87750 A30 2.07633 0.00171 0.00000 0.03532 0.03638 2.11272 A31 1.91497 0.00061 0.00000 0.00807 0.00859 1.92356 A32 1.89101 0.00080 0.00000 -0.00238 -0.00214 1.88887 A33 1.96591 -0.00247 0.00000 -0.01718 -0.01842 1.94749 A34 1.85792 -0.00050 0.00000 -0.00140 -0.00161 1.85631 A35 1.92468 0.00187 0.00000 0.01081 0.01155 1.93622 A36 1.90588 -0.00024 0.00000 0.00269 0.00260 1.90848 A37 1.96278 0.00004 0.00000 0.00097 -0.00075 1.96203 A38 1.93970 0.00031 0.00000 0.00259 0.00299 1.94269 A39 1.85416 -0.00046 0.00000 -0.00315 -0.00259 1.85158 A40 1.92477 0.00063 0.00000 0.00933 0.01028 1.93505 A41 1.90524 -0.00059 0.00000 -0.00402 -0.00402 1.90122 A42 1.87344 0.00001 0.00000 -0.00683 -0.00706 1.86637 A43 1.84183 0.00594 0.00000 0.01130 0.01094 1.85276 A44 2.28338 -0.00016 0.00000 -0.00958 -0.00997 2.27341 A45 2.15789 -0.00574 0.00000 -0.00233 -0.00263 2.15526 A46 1.83543 0.00664 0.00000 0.02463 0.02406 1.85950 A47 2.31356 -0.00559 0.00000 -0.00885 -0.00858 2.30498 A48 2.13416 -0.00104 0.00000 -0.01585 -0.01558 2.11858 A49 1.96467 -0.01019 0.00000 -0.02418 -0.02543 1.93923 D1 -1.16332 -0.00036 0.00000 0.01793 0.01802 -1.14530 D2 -2.98269 -0.00056 0.00000 0.00807 0.00867 -2.97402 D3 0.65946 0.00011 0.00000 -0.01195 -0.01222 0.64724 D4 1.66798 0.00104 0.00000 -0.02458 -0.02392 1.64406 D5 -0.15139 0.00084 0.00000 -0.03444 -0.03327 -0.18466 D6 -2.79243 0.00151 0.00000 -0.05446 -0.05416 -2.84659 D7 -0.03168 0.00085 0.00000 0.01764 0.01745 -0.01423 D8 2.86395 0.00087 0.00000 -0.04408 -0.04585 2.81809 D9 -2.87351 0.00020 0.00000 0.07433 0.07612 -2.79739 D10 0.02212 0.00021 0.00000 0.01261 0.01281 0.03494 D11 -3.03134 -0.00083 0.00000 0.06137 0.06119 -2.97015 D12 1.01719 -0.00219 0.00000 0.03430 0.03448 1.05167 D13 -0.93671 -0.00080 0.00000 0.04595 0.04526 -0.89145 D14 -0.93066 0.00064 0.00000 0.08173 0.08185 -0.84881 D15 3.11787 -0.00072 0.00000 0.05465 0.05514 -3.11018 D16 1.16397 0.00067 0.00000 0.06630 0.06592 1.22988 D17 1.15188 -0.00048 0.00000 0.04429 0.04443 1.19631 D18 -1.08277 -0.00185 0.00000 0.01722 0.01772 -1.06506 D19 -3.03668 -0.00045 0.00000 0.02887 0.02850 -3.00818 D20 -0.72580 0.00045 0.00000 0.06630 0.06739 -0.65841 D21 -2.89333 -0.00065 0.00000 0.05133 0.05207 -2.84125 D22 1.35745 -0.00055 0.00000 0.05993 0.06043 1.41788 D23 1.09101 0.00167 0.00000 0.05245 0.05230 1.14331 D24 -1.07652 0.00058 0.00000 0.03748 0.03698 -1.03954 D25 -3.10893 0.00068 0.00000 0.04608 0.04534 -3.06359 D26 2.91066 0.00049 0.00000 0.03281 0.03386 2.94452 D27 0.74313 -0.00060 0.00000 0.01784 0.01854 0.76167 D28 -1.28928 -0.00050 0.00000 0.02645 0.02690 -1.26238 D29 1.11151 0.00189 0.00000 0.01384 0.01414 1.12565 D30 -1.77742 0.00131 0.00000 0.06488 0.06433 -1.71309 D31 2.93987 0.00035 0.00000 -0.00744 -0.00724 2.93263 D32 0.05094 -0.00022 0.00000 0.04360 0.04295 0.09388 D33 -0.50266 -0.00224 0.00000 -0.07552 -0.07529 -0.57795 D34 2.89160 -0.00281 0.00000 -0.02449 -0.02510 2.86649 D35 -0.97131 0.00146 0.00000 0.05095 0.05012 -0.92119 D36 3.05928 0.00164 0.00000 0.04557 0.04414 3.10342 D37 0.98796 -0.00036 0.00000 0.00308 0.00299 0.99095 D38 -3.07861 0.00045 0.00000 0.05314 0.05312 -3.02549 D39 0.95197 0.00063 0.00000 0.04775 0.04715 0.99912 D40 -1.11934 -0.00137 0.00000 0.00526 0.00599 -1.11334 D41 1.15709 0.00091 0.00000 0.04787 0.04890 1.20600 D42 -1.09551 0.00110 0.00000 0.04249 0.04293 -1.05258 D43 3.11637 -0.00090 0.00000 0.00000 0.00177 3.11814 D44 2.52584 0.00236 0.00000 0.12764 0.12756 2.65340 D45 -1.73561 0.00254 0.00000 0.12901 0.12909 -1.60651 D46 0.37466 0.00123 0.00000 0.11983 0.11940 0.49406 D47 0.86343 -0.00163 0.00000 0.03117 0.03088 0.89430 D48 2.88516 -0.00144 0.00000 0.03254 0.03241 2.91758 D49 -1.28775 -0.00276 0.00000 0.02336 0.02272 -1.26503 D50 -0.91042 0.00009 0.00000 0.05975 0.05951 -0.85091 D51 1.11132 0.00028 0.00000 0.06113 0.06105 1.17237 D52 -3.06160 -0.00104 0.00000 0.05194 0.05135 -3.01024 D53 -0.02294 0.00111 0.00000 -0.04158 -0.04122 -0.06416 D54 1.69188 0.00135 0.00000 0.02499 0.02499 1.71687 D55 -1.84538 0.00234 0.00000 0.04668 0.04656 -1.79882 D56 -1.84487 0.00004 0.00000 -0.04427 -0.04362 -1.88849 D57 -0.13005 0.00028 0.00000 0.02231 0.02260 -0.10746 D58 2.61587 0.00127 0.00000 0.04400 0.04416 2.66003 D59 1.80651 0.00041 0.00000 -0.09545 -0.09562 1.71089 D60 -2.76186 0.00064 0.00000 -0.02888 -0.02941 -2.79127 D61 -0.01594 0.00163 0.00000 -0.00719 -0.00784 -0.02378 D62 2.02643 -0.00449 0.00000 -0.08180 -0.08282 1.94361 D63 -1.12931 -0.00072 0.00000 -0.13110 -0.13194 -1.26125 D64 -2.61505 -0.00324 0.00000 -0.10064 -0.10051 -2.71556 D65 0.51239 0.00053 0.00000 -0.14995 -0.14963 0.36276 D66 0.05182 -0.00313 0.00000 -0.03917 -0.03973 0.01209 D67 -3.10392 0.00064 0.00000 -0.08847 -0.08885 3.09041 D68 -1.96209 0.00466 0.00000 0.08732 0.08651 -1.87558 D69 1.18909 0.00259 0.00000 0.09611 0.09515 1.28424 D70 -0.02588 0.00072 0.00000 0.05207 0.05270 0.02682 D71 3.12530 -0.00135 0.00000 0.06086 0.06134 -3.09655 D72 2.76386 0.00110 0.00000 0.06053 0.06090 2.82476 D73 -0.36815 -0.00096 0.00000 0.06932 0.06954 -0.29861 D74 0.21116 -0.00110 0.00000 -0.11693 -0.11680 0.09436 D75 2.38693 -0.00019 0.00000 -0.10576 -0.10554 2.28139 D76 -1.84206 -0.00016 0.00000 -0.11100 -0.11055 -1.95261 D77 -1.93460 -0.00151 0.00000 -0.12314 -0.12319 -2.05779 D78 0.24117 -0.00060 0.00000 -0.11196 -0.11194 0.12923 D79 2.29536 -0.00058 0.00000 -0.11721 -0.11695 2.17842 D80 2.31290 -0.00184 0.00000 -0.12923 -0.12951 2.18340 D81 -1.79451 -0.00094 0.00000 -0.11806 -0.11825 -1.91277 D82 0.25968 -0.00091 0.00000 -0.12330 -0.12326 0.13642 D83 -0.07138 0.00430 0.00000 0.07792 0.07679 0.00541 D84 3.08307 0.00083 0.00000 0.12282 0.12182 -3.07830 D85 0.06173 -0.00326 0.00000 -0.08094 -0.08138 -0.01965 D86 -3.08822 -0.00150 0.00000 -0.08858 -0.08888 3.10609 Item Value Threshold Converged? Maximum Force 0.025825 0.000450 NO RMS Force 0.003334 0.000300 NO Maximum Displacement 0.223361 0.001800 NO RMS Displacement 0.052812 0.001200 NO Predicted change in Energy=-1.122778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611842 -1.949743 0.113597 2 6 0 -1.283881 -2.164071 0.414885 3 6 0 -2.172723 0.376141 0.303702 4 6 0 -3.053341 -0.653941 0.050694 5 1 0 -3.160921 -2.732260 -0.370814 6 1 0 -3.968701 -0.421238 -0.457190 7 6 0 -0.420435 -1.270828 -1.381064 8 1 0 0.540152 -1.655169 -1.116924 9 6 0 -0.805146 0.045936 -1.421872 10 1 0 -0.247982 0.897978 -1.114471 11 1 0 -2.471029 1.379756 0.064295 12 1 0 -0.874253 -3.152140 0.319539 13 6 0 -1.046140 0.215953 1.305915 14 1 0 -0.217924 0.855942 1.041521 15 1 0 -1.400529 0.558430 2.272326 16 6 0 -0.589172 -1.264778 1.420361 17 1 0 0.486900 -1.343337 1.340419 18 1 0 -0.861769 -1.642639 2.400477 19 6 0 -1.267362 -2.040739 -2.325249 20 6 0 -1.882374 0.162606 -2.413102 21 8 0 -2.117081 -1.132781 -2.902987 22 8 0 -1.233032 -3.196240 -2.627117 23 8 0 -2.495695 1.100354 -2.819175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378474 0.000000 3 C 2.374595 2.693526 0.000000 4 C 1.370395 2.354594 1.378611 0.000000 5 H 1.071669 2.112685 3.330715 2.123359 0.000000 6 H 2.122073 3.317566 2.107204 1.072372 2.449651 7 C 2.738102 2.183772 2.936232 3.059849 3.265984 8 H 3.396472 2.435677 3.674791 3.908834 3.926162 9 C 3.099120 2.913245 2.226411 2.777167 3.791143 10 H 3.899423 3.576054 2.447071 3.411173 4.713477 11 H 3.332840 3.753790 1.074032 2.115465 4.192129 12 H 2.123060 1.073856 3.759660 3.325913 2.425229 13 C 2.926309 2.552444 1.516338 2.522132 3.996959 14 H 3.803124 3.263344 2.143788 3.361707 4.850888 15 H 3.523963 3.297833 2.122497 3.022793 4.573161 16 C 2.503598 1.517344 2.539130 2.884656 3.460593 17 H 3.387480 2.160066 3.332414 3.830400 4.261927 18 H 2.896012 2.095864 3.192262 3.361843 3.762104 19 C 2.786373 2.742958 3.684069 3.279944 2.807771 20 C 3.373181 3.710678 2.740606 2.847491 3.766413 21 O 3.164174 3.572962 3.544403 3.135300 3.171724 22 O 3.311553 3.212746 4.715360 4.116732 3.003820 23 O 4.232935 4.752275 3.221980 3.409498 4.596295 6 7 8 9 10 6 H 0.000000 7 C 3.763714 0.000000 8 H 4.720974 1.067809 0.000000 9 C 3.340201 1.372419 2.190109 0.000000 10 H 4.002012 2.191924 2.672025 1.063439 0.000000 11 H 2.399698 3.649602 4.435455 2.600564 2.561940 12 H 4.199612 2.576304 2.510955 3.642112 4.341896 13 C 3.472163 3.133988 3.447835 2.743684 2.638273 14 H 4.236231 3.230028 3.396946 2.658805 2.156612 15 H 3.873695 4.201670 4.489240 3.776801 3.593613 16 C 3.957017 2.806509 2.804567 3.137340 3.349523 17 H 4.892244 2.869667 2.477622 3.351076 3.404414 18 H 4.394441 3.825321 3.786510 4.179096 4.380221 19 C 3.661920 1.483756 2.208126 2.320333 3.337839 20 C 2.918771 2.292836 3.294391 1.468526 2.213244 21 O 3.149081 2.283399 3.244040 2.303095 3.288814 22 O 4.460169 2.433141 2.792806 3.485313 4.474488 23 O 3.172375 3.463722 4.439249 2.433559 2.828283 11 12 13 14 15 11 H 0.000000 12 H 4.811748 0.000000 13 C 2.219541 3.513763 0.000000 14 H 2.511142 4.125136 1.079551 0.000000 15 H 2.587652 4.225952 1.084819 1.732613 0.000000 16 C 3.517650 2.203455 1.553861 2.186046 2.169846 17 H 4.218183 2.483285 2.186959 2.328721 2.836821 18 H 4.145157 2.570808 2.164815 2.916196 2.269667 19 C 4.342639 2.895626 4.280998 4.563685 5.283096 20 C 2.822315 4.412615 3.812245 3.896861 4.726741 21 O 3.904213 4.000889 4.547620 4.808426 5.491585 22 O 5.451245 2.968746 5.210252 5.559634 6.174961 23 O 2.897081 5.528500 4.460913 4.489205 5.236073 16 17 18 19 20 16 C 0.000000 17 H 1.081893 0.000000 18 H 1.085226 1.741326 0.000000 19 C 3.884798 4.123218 4.759777 0.000000 20 C 4.290132 4.687242 5.241286 2.289254 0.000000 21 O 4.587295 4.983126 5.473801 1.371200 1.404671 22 O 4.530694 4.704547 5.275246 1.194775 3.427724 23 O 5.215588 5.671836 6.118701 3.408699 1.191818 21 22 23 21 O 0.000000 22 O 2.261749 0.000000 23 O 2.266553 4.482402 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 0.803614 -0.772640 1.400362 2 6 0 1.257962 -1.353093 0.235530 3 6 0 1.226613 1.335647 0.392939 4 6 0 0.783057 0.595910 1.468401 5 1 0 0.193412 -1.356141 2.060403 6 1 0 0.179610 1.089203 2.204943 7 6 0 -0.336645 -0.661558 -1.086539 8 1 0 0.020144 -1.303607 -1.861582 9 6 0 -0.326361 0.710774 -1.074954 10 1 0 0.115230 1.365684 -1.786988 11 1 0 1.027873 2.390998 0.376193 12 1 0 1.141472 -2.411075 0.093164 13 6 0 2.351769 0.835363 -0.491945 14 1 0 2.247197 1.234328 -1.489604 15 1 0 3.287148 1.224297 -0.103838 16 6 0 2.411147 -0.717142 -0.518169 17 1 0 2.466225 -1.083634 -1.534605 18 1 0 3.315628 -1.043453 -0.015029 19 6 0 -1.439165 -1.133907 -0.213115 20 6 0 -1.437562 1.155321 -0.223968 21 8 0 -2.051470 -0.006833 0.271630 22 8 0 -1.821482 -2.242340 0.016439 23 8 0 -1.847113 2.239842 0.052644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2468142 0.9037477 0.6769088 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 827.5946388942 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008383 0.003568 0.001418 Ang= -1.06 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) = -605.606731949 A.U. after 14 cycles NFock= 14 Conv=0.98D-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 0.011097520 -0.013717644 -0.006883914 2 6 0.005860737 -0.002465008 0.001300782 3 6 0.002600147 -0.000199235 -0.002944615 4 6 -0.006742483 0.021078985 -0.002877410 5 1 -0.004015623 -0.000834718 0.004293645 6 1 -0.002597547 -0.001676418 0.002793270 7 6 0.004018878 -0.009088073 0.012313200 8 1 -0.000799804 0.001590339 0.001587589 9 6 -0.006967256 -0.001712231 0.005311026 10 1 0.001918285 -0.000028964 -0.003217581 11 1 0.000109717 0.000027507 0.000486653 12 1 -0.000999667 -0.000418565 -0.002199553 13 6 -0.001775510 0.001276593 0.001390363 14 1 0.000755294 0.001237422 0.000639150 15 1 -0.001492603 -0.000943890 0.000005850 16 6 -0.000789500 -0.001328058 0.001724054 17 1 -0.000321700 -0.001031350 -0.001258573 18 1 0.000716198 0.000521338 0.000509917 19 6 0.018315519 -0.003055333 -0.008280939 20 6 -0.001726062 0.002540903 -0.012366330 21 8 -0.013582093 0.005969898 0.003717133 22 8 -0.003649587 0.001677196 0.002490598 23 8 0.000067140 0.000579305 0.001465684 ------------------------------------------------------------------- Cartesian Forces: Max 0.021078985 RMS 0.005619575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016977779 RMS 0.002296110 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 --- -0.15749 -0.00364 -0.00031 0.00718 0.00899 Eigenvalues --- 0.01212 0.01576 0.01761 0.01849 0.01875 Eigenvalues --- 0.02354 0.02550 0.02814 0.03122 0.03405 Eigenvalues --- 0.03715 0.04000 0.04291 0.04515 0.05060 Eigenvalues --- 0.05238 0.05281 0.05474 0.05754 0.06053 Eigenvalues --- 0.07409 0.07654 0.08715 0.09085 0.09680 Eigenvalues --- 0.10461 0.10926 0.12151 0.13386 0.13812 Eigenvalues --- 0.14839 0.16118 0.19201 0.22460 0.23739 Eigenvalues --- 0.25586 0.27597 0.28246 0.28909 0.29104 Eigenvalues --- 0.29458 0.29598 0.29695 0.29803 0.29899 Eigenvalues --- 0.29957 0.30160 0.32217 0.33893 0.34838 Eigenvalues --- 0.36801 0.40297 0.42270 0.43414 0.54232 Eigenvalues --- 0.70193 0.75352 0.82611 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 0.56305 0.48841 0.22132 -0.14667 0.14489 D6 R1 D20 D46 R13 1 -0.14326 -0.13296 0.12808 -0.12667 -0.12330 RFO step: Lambda0=1.157546372D-05 Lambda=-8.69853122D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.06541235 RMS(Int)= 0.00423987 Iteration 2 RMS(Cart)= 0.00432708 RMS(Int)= 0.00183840 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00183836 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00183836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60494 0.00108 0.00000 0.00832 0.00754 2.61247 R2 2.58967 0.01698 0.00000 0.05307 0.05074 2.64041 R3 2.02516 0.00073 0.00000 0.00336 0.00336 2.02852 R4 4.12673 -0.00291 0.00000 0.05925 0.06001 4.18674 R5 2.02929 0.00020 0.00000 -0.00042 -0.00042 2.02887 R6 2.86736 0.00035 0.00000 -0.00723 -0.00626 2.86110 R7 2.60520 -0.00178 0.00000 -0.01316 -0.01457 2.59063 R8 4.20731 -0.00020 0.00000 -0.08332 -0.08327 4.12404 R9 2.02963 -0.00011 0.00000 0.00179 0.00179 2.03142 R10 2.86546 0.00141 0.00000 0.00925 0.00897 2.87443 R11 2.02649 0.00053 0.00000 -0.00416 -0.00416 2.02233 R12 2.01787 -0.00090 0.00000 -0.00344 -0.00344 2.01443 R13 2.59350 0.00584 0.00000 0.01857 0.01795 2.61145 R14 2.80389 0.00061 0.00000 -0.04832 -0.04824 2.75566 R15 2.00961 0.00005 0.00000 0.00273 0.00273 2.01234 R16 2.77511 0.00687 0.00000 0.03721 0.03594 2.81105 R17 2.04006 0.00116 0.00000 0.00367 0.00367 2.04373 R18 2.05001 0.00019 0.00000 0.00085 0.00085 2.05086 R19 2.93637 0.00400 0.00000 0.01413 0.01512 2.95149 R20 2.04448 -0.00015 0.00000 -0.00114 -0.00114 2.04334 R21 2.05078 0.00010 0.00000 -0.00113 -0.00113 2.04965 R22 2.59119 0.01151 0.00000 0.03918 0.04079 2.63199 R23 2.25780 -0.00236 0.00000 -0.00585 -0.00585 2.25194 R24 2.65444 -0.00176 0.00000 -0.13606 -0.13436 2.52009 R25 2.25221 -0.00008 0.00000 0.01394 0.01394 2.26615 A1 2.05716 0.00065 0.00000 0.00632 0.00536 2.06252 A2 2.07014 0.00235 0.00000 0.07655 0.07638 2.14652 A3 2.09974 -0.00213 0.00000 -0.05632 -0.05845 2.04130 A4 1.70879 -0.00004 0.00000 0.00485 0.00717 1.71596 A5 2.08419 -0.00027 0.00000 -0.00206 -0.00373 2.08046 A6 2.08720 -0.00136 0.00000 0.02452 0.02354 2.11073 A7 1.72391 0.00042 0.00000 -0.03490 -0.03453 1.68938 A8 1.69261 -0.00039 0.00000 -0.03397 -0.03589 1.65672 A9 2.01475 0.00164 0.00000 0.00678 0.00693 2.02168 A10 1.71056 0.00074 0.00000 0.01173 0.01354 1.72410 A11 2.07131 -0.00049 0.00000 -0.00186 -0.00385 2.06746 A12 2.11408 -0.00031 0.00000 -0.02539 -0.02710 2.08698 A13 1.70766 0.00114 0.00000 0.00734 0.00795 1.71561 A14 1.61104 -0.00075 0.00000 0.05889 0.05681 1.66785 A15 2.04025 0.00040 0.00000 -0.00089 -0.00057 2.03968 A16 2.08553 -0.00259 0.00000 -0.02148 -0.02200 2.06353 A17 2.09662 -0.00077 0.00000 0.00222 0.00278 2.09940 A18 2.06012 0.00364 0.00000 0.01611 0.01585 2.07597 A19 1.57582 -0.00103 0.00000 -0.00095 -0.00057 1.57525 A20 1.88186 0.00136 0.00000 -0.04718 -0.04907 1.83279 A21 1.65630 0.00189 0.00000 0.00132 0.00159 1.65789 A22 2.22039 0.00035 0.00000 0.03728 0.03757 2.25796 A23 2.07616 0.00206 0.00000 0.01650 0.01701 2.09317 A24 1.89539 -0.00316 0.00000 -0.03170 -0.03334 1.86205 A25 1.86653 0.00051 0.00000 0.04996 0.05058 1.91711 A26 1.54975 0.00054 0.00000 0.03135 0.03137 1.58113 A27 1.63161 -0.00036 0.00000 -0.04379 -0.04505 1.58656 A28 2.23098 -0.00238 0.00000 -0.03279 -0.03432 2.19666 A29 1.87750 0.00317 0.00000 0.03187 0.03083 1.90833 A30 2.11272 -0.00112 0.00000 -0.01648 -0.01442 2.09830 A31 1.92356 -0.00046 0.00000 0.01629 0.01813 1.94169 A32 1.88887 -0.00109 0.00000 -0.03022 -0.02866 1.86021 A33 1.94749 0.00207 0.00000 0.01402 0.00833 1.95582 A34 1.85631 0.00050 0.00000 0.00470 0.00398 1.86028 A35 1.93622 -0.00108 0.00000 -0.00075 0.00032 1.93654 A36 1.90848 -0.00003 0.00000 -0.00559 -0.00365 1.90482 A37 1.96203 0.00076 0.00000 -0.00566 -0.00975 1.95228 A38 1.94269 -0.00131 0.00000 -0.01174 -0.01044 1.93226 A39 1.85158 0.00041 0.00000 0.00625 0.00748 1.85906 A40 1.93505 0.00028 0.00000 0.01871 0.01996 1.95501 A41 1.90122 -0.00026 0.00000 -0.00640 -0.00527 1.89595 A42 1.86637 0.00011 0.00000 -0.00161 -0.00223 1.86414 A43 1.85276 0.00150 0.00000 -0.01750 -0.02071 1.83205 A44 2.27341 0.00110 0.00000 0.04505 0.04588 2.31929 A45 2.15526 -0.00232 0.00000 -0.02418 -0.02343 2.13183 A46 1.85950 -0.00159 0.00000 -0.04769 -0.05169 1.80781 A47 2.30498 -0.00059 0.00000 0.00378 0.00565 2.31063 A48 2.11858 0.00221 0.00000 0.04356 0.04540 2.16397 A49 1.93923 0.00005 0.00000 0.06346 0.05929 1.99852 D1 -1.14530 0.00052 0.00000 -0.00655 -0.00627 -1.15157 D2 -2.97402 0.00012 0.00000 0.03239 0.03118 -2.94284 D3 0.64724 -0.00033 0.00000 -0.03707 -0.03814 0.60910 D4 1.64406 0.00269 0.00000 0.06187 0.06482 1.70888 D5 -0.18466 0.00229 0.00000 0.10082 0.10227 -0.08239 D6 -2.84659 0.00183 0.00000 0.03135 0.03295 -2.81364 D7 -0.01423 0.00070 0.00000 0.02627 0.02614 0.01190 D8 2.81809 0.00238 0.00000 0.01751 0.01687 2.83496 D9 -2.79739 -0.00245 0.00000 -0.07144 -0.06814 -2.86553 D10 0.03494 -0.00077 0.00000 -0.08021 -0.07741 -0.04248 D11 -2.97015 -0.00096 0.00000 -0.01166 -0.01029 -2.98043 D12 1.05167 -0.00127 0.00000 -0.03887 -0.03782 1.01385 D13 -0.89145 0.00110 0.00000 0.00490 0.00684 -0.88462 D14 -0.84881 -0.00114 0.00000 -0.02152 -0.02102 -0.86983 D15 -3.11018 -0.00145 0.00000 -0.04873 -0.04855 3.12446 D16 1.22988 0.00092 0.00000 -0.00496 -0.00389 1.22599 D17 1.19631 0.00055 0.00000 -0.03009 -0.02775 1.16856 D18 -1.06506 0.00024 0.00000 -0.05731 -0.05528 -1.12034 D19 -3.00818 0.00261 0.00000 -0.01353 -0.01063 -3.01881 D20 -0.65841 -0.00019 0.00000 0.11841 0.11804 -0.54036 D21 -2.84125 -0.00013 0.00000 0.10708 0.10716 -2.73409 D22 1.41788 0.00017 0.00000 0.11141 0.11089 1.52877 D23 1.14331 -0.00083 0.00000 0.10970 0.10986 1.25317 D24 -1.03954 -0.00076 0.00000 0.09837 0.09898 -0.94056 D25 -3.06359 -0.00046 0.00000 0.10269 0.10270 -2.96089 D26 2.94452 -0.00016 0.00000 0.05421 0.05397 2.99848 D27 0.76167 -0.00010 0.00000 0.04288 0.04309 0.80476 D28 -1.26238 0.00020 0.00000 0.04721 0.04681 -1.21557 D29 1.12565 -0.00135 0.00000 -0.01144 -0.01251 1.11314 D30 -1.71309 -0.00225 0.00000 -0.00059 -0.00118 -1.71427 D31 2.93263 0.00029 0.00000 0.00365 0.00382 2.93644 D32 0.09388 -0.00061 0.00000 0.01450 0.01514 0.10903 D33 -0.57795 -0.00086 0.00000 -0.08318 -0.08149 -0.65944 D34 2.86649 -0.00176 0.00000 -0.07234 -0.07017 2.79633 D35 -0.92119 -0.00245 0.00000 -0.04452 -0.04496 -0.96615 D36 3.10342 -0.00023 0.00000 -0.03244 -0.03428 3.06914 D37 0.99095 0.00087 0.00000 -0.01722 -0.02040 0.97055 D38 -3.02549 -0.00240 0.00000 -0.04724 -0.04640 -3.07189 D39 0.99912 -0.00017 0.00000 -0.03515 -0.03571 0.96341 D40 -1.11334 0.00093 0.00000 -0.01994 -0.02184 -1.13518 D41 1.20600 -0.00281 0.00000 -0.05758 -0.05822 1.14778 D42 -1.05258 -0.00058 0.00000 -0.04549 -0.04753 -1.10011 D43 3.11814 0.00052 0.00000 -0.03028 -0.03366 3.08448 D44 2.65340 0.00137 0.00000 0.18316 0.18239 2.83578 D45 -1.60651 0.00109 0.00000 0.18046 0.18037 -1.42614 D46 0.49406 0.00162 0.00000 0.16246 0.16242 0.65648 D47 0.89430 0.00101 0.00000 0.13665 0.13691 1.03121 D48 2.91758 0.00073 0.00000 0.13394 0.13489 3.05246 D49 -1.26503 0.00126 0.00000 0.11594 0.11693 -1.14810 D50 -0.85091 0.00006 0.00000 0.09773 0.09785 -0.75305 D51 1.17237 -0.00021 0.00000 0.09503 0.09583 1.26820 D52 -3.01024 0.00031 0.00000 0.07703 0.07788 -2.93236 D53 -0.06416 0.00070 0.00000 0.03723 0.03709 -0.02707 D54 1.71687 0.00073 0.00000 0.10692 0.10479 1.82166 D55 -1.79882 -0.00024 0.00000 0.05575 0.05604 -1.74278 D56 -1.88849 0.00074 0.00000 0.05976 0.06264 -1.82584 D57 -0.10746 0.00077 0.00000 0.12945 0.13035 0.02289 D58 2.66003 -0.00020 0.00000 0.07828 0.08160 2.74163 D59 1.71089 0.00213 0.00000 0.00675 0.00814 1.71902 D60 -2.79127 0.00216 0.00000 0.07643 0.07584 -2.71543 D61 -0.02378 0.00119 0.00000 0.02527 0.02709 0.00331 D62 1.94361 -0.00212 0.00000 -0.17203 -0.16817 1.77544 D63 -1.26125 0.00274 0.00000 -0.11314 -0.11107 -1.37232 D64 -2.71556 -0.00202 0.00000 -0.17049 -0.16593 -2.88149 D65 0.36276 0.00285 0.00000 -0.11160 -0.10883 0.25393 D66 0.01209 -0.00364 0.00000 -0.11479 -0.10962 -0.09753 D67 3.09041 0.00123 0.00000 -0.05589 -0.05252 3.03789 D68 -1.87558 0.00068 0.00000 0.02798 0.02661 -1.84897 D69 1.28424 -0.00138 0.00000 0.05066 0.05072 1.33497 D70 0.02682 0.00165 0.00000 0.07104 0.06897 0.09579 D71 -3.09655 -0.00041 0.00000 0.09373 0.09309 -3.00346 D72 2.82476 0.00034 0.00000 0.01885 0.01752 2.84228 D73 -0.29861 -0.00172 0.00000 0.04153 0.04163 -0.25697 D74 0.09436 0.00029 0.00000 -0.16228 -0.16216 -0.06779 D75 2.28139 -0.00065 0.00000 -0.16759 -0.16801 2.11338 D76 -1.95261 -0.00050 0.00000 -0.16252 -0.16226 -2.11487 D77 -2.05779 0.00017 0.00000 -0.19288 -0.19215 -2.24995 D78 0.12923 -0.00076 0.00000 -0.19819 -0.19800 -0.06877 D79 2.17842 -0.00062 0.00000 -0.19311 -0.19225 1.98616 D80 2.18340 0.00021 0.00000 -0.19478 -0.19497 1.98843 D81 -1.91277 -0.00072 0.00000 -0.20009 -0.20082 -2.11359 D82 0.13642 -0.00058 0.00000 -0.19501 -0.19507 -0.05865 D83 0.00541 0.00474 0.00000 0.16306 0.16808 0.17349 D84 -3.07830 0.00014 0.00000 0.10605 0.11553 -2.96276 D85 -0.01965 -0.00404 0.00000 -0.14906 -0.14790 -0.16755 D86 3.10609 -0.00228 0.00000 -0.16915 -0.16976 2.93633 Item Value Threshold Converged? Maximum Force 0.016978 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.301952 0.001800 NO RMS Displacement 0.065742 0.001200 NO Predicted change in Energy=-8.626625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.618752 -1.930029 0.110430 2 6 0 -1.294329 -2.163359 0.430835 3 6 0 -2.141374 0.392708 0.254824 4 6 0 -3.053913 -0.604848 0.027828 5 1 0 -3.257429 -2.679489 -0.316988 6 1 0 -3.966097 -0.366898 -0.478691 7 6 0 -0.368049 -1.302736 -1.388476 8 1 0 0.579940 -1.692857 -1.096149 9 6 0 -0.802780 0.008502 -1.425410 10 1 0 -0.222778 0.865324 -1.173547 11 1 0 -2.414456 1.402655 0.007816 12 1 0 -0.895293 -3.153912 0.320103 13 6 0 -1.082430 0.210742 1.331497 14 1 0 -0.266994 0.909128 1.201308 15 1 0 -1.555327 0.459254 2.276179 16 6 0 -0.555310 -1.258172 1.393526 17 1 0 0.511743 -1.313215 1.227529 18 1 0 -0.738651 -1.650389 2.387996 19 6 0 -1.205072 -2.047836 -2.321565 20 6 0 -1.934219 0.125553 -2.384016 21 8 0 -2.166704 -1.135706 -2.749517 22 8 0 -1.177334 -3.171921 -2.716227 23 8 0 -2.528673 1.070693 -2.821518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382462 0.000000 3 C 2.375678 2.698508 0.000000 4 C 1.397244 2.384850 1.370902 0.000000 5 H 1.073445 2.163190 3.318274 2.112925 0.000000 6 H 2.146107 3.345572 2.108236 1.070169 2.424136 7 C 2.775946 2.215527 2.952905 3.115579 3.375211 8 H 3.426910 2.462912 3.685141 3.956258 4.038061 9 C 3.068299 2.899007 2.182346 2.748763 3.805154 10 H 3.899140 3.590987 2.438160 3.408818 4.744313 11 H 3.340516 3.761661 1.074979 2.106983 4.180910 12 H 2.124186 1.073632 3.759720 3.353028 2.492117 13 C 2.904168 2.548029 1.521085 2.500297 3.975117 14 H 3.844684 3.330048 2.162365 3.381730 4.911832 15 H 3.395588 3.217377 2.105648 2.903989 4.412864 16 C 2.521017 1.514031 2.556882 2.921469 3.499635 17 H 3.380588 2.149271 3.300812 3.828181 4.296382 18 H 2.966528 2.098189 3.269908 3.467562 3.836695 19 C 2.815487 2.756269 3.670245 3.319650 2.937599 20 C 3.303976 3.684015 2.660406 2.757570 3.727164 21 O 3.002431 3.454236 3.370869 2.963545 3.080608 22 O 3.407341 3.306794 4.739525 4.200149 3.213352 23 O 4.196279 4.749789 3.173884 3.346952 4.568109 6 7 8 9 10 6 H 0.000000 7 C 3.827460 0.000000 8 H 4.775550 1.065989 0.000000 9 C 3.323218 1.381919 2.216969 0.000000 10 H 4.001704 2.183526 2.682283 1.064886 0.000000 11 H 2.403248 3.668318 4.446048 2.568131 2.547115 12 H 4.223192 2.573729 2.513317 3.613341 4.340223 13 C 3.453402 3.193620 3.504373 2.778424 2.728137 14 H 4.258403 3.407277 3.572944 2.828045 2.375670 15 H 3.752818 4.236028 4.534704 3.804111 3.720375 16 C 3.991621 2.788654 2.770600 3.100339 3.348086 17 H 4.884440 2.760005 2.355474 3.242374 3.324263 18 H 4.503515 3.810505 3.725553 4.159098 4.390846 19 C 3.720886 1.458230 2.194066 2.278916 3.281668 20 C 2.828657 2.341794 3.359496 1.487542 2.222955 21 O 2.997588 2.261745 3.253936 2.218729 3.204162 22 O 4.544438 2.431403 2.810747 3.452766 4.426103 23 O 3.101885 3.514978 4.503064 2.460910 2.841679 11 12 13 14 15 11 H 0.000000 12 H 4.813283 0.000000 13 C 2.224204 3.518358 0.000000 14 H 2.505910 4.204709 1.081493 0.000000 15 H 2.602610 4.161352 1.085271 1.737106 0.000000 16 C 3.529394 2.204917 1.561862 2.194826 2.174549 17 H 4.174481 2.488241 2.207859 2.354979 2.917892 18 H 4.218372 2.561504 2.167529 2.860387 2.264963 19 C 4.335264 2.880586 4.296636 4.694066 5.248564 20 C 2.753630 4.375673 3.812852 4.030902 4.687465 21 O 3.756001 3.887442 4.432071 4.837278 5.308041 22 O 5.466044 3.049454 5.275935 5.729813 6.184855 23 O 2.851030 5.512259 4.480923 4.617837 5.225684 16 17 18 19 20 16 C 0.000000 17 H 1.081289 0.000000 18 H 1.084628 1.738923 0.000000 19 C 3.853267 4.010386 4.749261 0.000000 20 C 4.252754 4.593043 5.230244 2.293289 0.000000 21 O 4.447066 4.798175 5.357077 1.392788 1.333572 22 O 4.575962 4.675574 5.344212 1.191678 3.399496 23 O 5.204265 5.596600 6.143899 3.424484 1.199197 21 22 23 21 O 0.000000 22 O 2.264096 0.000000 23 O 2.237052 4.453872 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 0.777252 -0.699020 1.439566 2 6 0 1.237065 -1.363380 0.317783 3 6 0 1.211576 1.334878 0.291320 4 6 0 0.773078 0.698125 1.423415 5 1 0 0.200182 -1.178532 2.207252 6 1 0 0.181962 1.244266 2.128803 7 6 0 -0.356082 -0.749110 -1.093993 8 1 0 0.012958 -1.438952 -1.818051 9 6 0 -0.316519 0.632233 -1.099309 10 1 0 0.090595 1.241667 -1.871857 11 1 0 1.034108 2.390834 0.196232 12 1 0 1.079242 -2.422084 0.234570 13 6 0 2.389510 0.763374 -0.482989 14 1 0 2.433392 1.168053 -1.484956 15 1 0 3.287131 1.099096 0.026305 16 6 0 2.370628 -0.798112 -0.511551 17 1 0 2.335719 -1.184627 -1.520796 18 1 0 3.289961 -1.163934 -0.067232 19 6 0 -1.456807 -1.133123 -0.217993 20 6 0 -1.393527 1.159292 -0.218944 21 8 0 -1.909363 0.061892 0.336072 22 8 0 -1.954962 -2.183055 0.045789 23 8 0 -1.805962 2.267822 -0.021124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467457 0.9119635 0.6834919 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 829.9375081866 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.020812 0.000078 0.011754 Ang= 2.74 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) = -605.604143677 A.U. after 16 cycles NFock= 16 Conv=0.46D-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 -0.003559730 0.009560609 0.001371706 2 6 -0.003883691 -0.005912405 -0.008419858 3 6 0.008869724 0.006941711 0.002327546 4 6 0.004978686 -0.009229154 -0.003197710 5 1 0.005647370 -0.004551128 0.002691425 6 1 -0.003366472 -0.002243028 0.001725687 7 6 -0.006537306 0.005877509 0.010427574 8 1 0.001003201 0.005119490 -0.000063074 9 6 0.005302587 0.017242452 0.011258598 10 1 0.001258154 0.000594588 0.000275495 11 1 0.001240569 -0.000143949 0.000719838 12 1 -0.001560697 -0.001389213 0.000616050 13 6 0.000095367 0.000120784 0.000444273 14 1 -0.000369667 0.000212127 -0.001663481 15 1 0.000456299 -0.001028265 0.000214952 16 6 -0.004578896 0.001625799 0.001450619 17 1 -0.000122980 0.001123700 -0.000743036 18 1 0.000528784 0.000195825 0.000663951 19 6 -0.000900379 -0.005289928 -0.005200053 20 6 0.023048504 0.025229093 0.002706652 21 8 -0.028807134 -0.040318458 -0.026611516 22 8 -0.000954718 0.000628948 0.001236625 23 8 0.002212427 -0.004367107 0.007767738 ------------------------------------------------------------------- Cartesian Forces: Max 0.040318458 RMS 0.009126506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040212930 RMS 0.004812419 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 --- -0.15718 -0.01019 -0.00062 0.00889 0.00997 Eigenvalues --- 0.01225 0.01590 0.01822 0.01853 0.02133 Eigenvalues --- 0.02392 0.02551 0.02840 0.03129 0.03427 Eigenvalues --- 0.03710 0.04012 0.04281 0.04638 0.05150 Eigenvalues --- 0.05245 0.05306 0.05560 0.05791 0.06705 Eigenvalues --- 0.07438 0.07801 0.08706 0.09105 0.09687 Eigenvalues --- 0.10462 0.10945 0.12414 0.13607 0.14125 Eigenvalues --- 0.14808 0.16237 0.19629 0.22462 0.23148 Eigenvalues --- 0.25600 0.27398 0.28253 0.28909 0.29148 Eigenvalues --- 0.29458 0.29614 0.29699 0.29806 0.29899 Eigenvalues --- 0.29962 0.30169 0.32516 0.33879 0.34798 Eigenvalues --- 0.36843 0.40048 0.41740 0.42420 0.53405 Eigenvalues --- 0.70171 0.74893 0.82480 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D6 1 0.56015 0.49160 0.22112 -0.14780 -0.14620 D33 R1 D20 D46 R13 1 0.14199 -0.13561 0.12959 -0.12495 -0.12244 RFO step: Lambda0=2.607377172D-06 Lambda=-2.21993112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.05483263 RMS(Int)= 0.00192473 Iteration 2 RMS(Cart)= 0.00213944 RMS(Int)= 0.00057095 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00057095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61247 -0.00785 0.00000 -0.01557 -0.01565 2.59683 R2 2.64041 -0.00376 0.00000 0.00087 0.00070 2.64111 R3 2.02852 -0.00125 0.00000 -0.00393 -0.00393 2.02459 R4 4.18674 -0.00182 0.00000 -0.01430 -0.01410 4.17264 R5 2.02887 0.00064 0.00000 -0.00022 -0.00022 2.02865 R6 2.86110 0.00222 0.00000 0.00776 0.00783 2.86893 R7 2.59063 0.00973 0.00000 0.01152 0.01144 2.60207 R8 4.12404 -0.00112 0.00000 -0.04351 -0.04366 4.08038 R9 2.03142 -0.00062 0.00000 -0.00245 -0.00245 2.02896 R10 2.87443 -0.00400 0.00000 -0.01158 -0.01159 2.86285 R11 2.02233 0.00155 0.00000 -0.00260 -0.00260 2.01973 R12 2.01443 -0.00100 0.00000 -0.00245 -0.00245 2.01198 R13 2.61145 -0.00088 0.00000 -0.02664 -0.02740 2.58405 R14 2.75566 0.01948 0.00000 0.03185 0.03266 2.78831 R15 2.01234 0.00123 0.00000 0.00149 0.00149 2.01384 R16 2.81105 0.00067 0.00000 -0.02591 -0.02723 2.78382 R17 2.04373 0.00006 0.00000 0.00093 0.00093 2.04465 R18 2.05086 -0.00025 0.00000 -0.00137 -0.00137 2.04950 R19 2.95149 -0.00276 0.00000 -0.00467 -0.00457 2.94692 R20 2.04334 -0.00006 0.00000 -0.00064 -0.00064 2.04270 R21 2.04965 0.00045 0.00000 -0.00160 -0.00160 2.04805 R22 2.63199 0.00343 0.00000 -0.02810 -0.02688 2.60511 R23 2.25194 -0.00103 0.00000 0.00534 0.00534 2.25728 R24 2.52009 0.04021 0.00000 0.18103 0.18117 2.70126 R25 2.26615 -0.00737 0.00000 -0.01049 -0.01049 2.25567 A1 2.06252 -0.00003 0.00000 -0.00508 -0.00536 2.05715 A2 2.14652 -0.00713 0.00000 -0.07237 -0.07229 2.07423 A3 2.04130 0.00714 0.00000 0.07906 0.07932 2.12062 A4 1.71596 0.00142 0.00000 0.02010 0.02042 1.73638 A5 2.08046 0.00009 0.00000 -0.00392 -0.00406 2.07640 A6 2.11073 -0.00065 0.00000 0.01274 0.01259 2.12332 A7 1.68938 0.00160 0.00000 -0.00623 -0.00618 1.68320 A8 1.65672 -0.00219 0.00000 -0.04306 -0.04333 1.61339 A9 2.02168 0.00023 0.00000 0.00234 0.00218 2.02387 A10 1.72410 -0.00041 0.00000 -0.00222 -0.00186 1.72224 A11 2.06746 0.00203 0.00000 0.00676 0.00656 2.07403 A12 2.08698 -0.00182 0.00000 -0.01353 -0.01395 2.07303 A13 1.71561 -0.00051 0.00000 -0.00152 -0.00127 1.71434 A14 1.66785 0.00100 0.00000 0.03138 0.03099 1.69883 A15 2.03968 -0.00027 0.00000 -0.00555 -0.00537 2.03431 A16 2.06353 0.00113 0.00000 -0.00126 -0.00155 2.06198 A17 2.09940 -0.00309 0.00000 -0.07440 -0.07426 2.02514 A18 2.07597 0.00239 0.00000 0.07564 0.07586 2.15183 A19 1.57525 -0.00070 0.00000 -0.03091 -0.03109 1.54417 A20 1.83279 0.00289 0.00000 0.00325 0.00240 1.83519 A21 1.65789 -0.00130 0.00000 -0.02238 -0.02194 1.63595 A22 2.25796 -0.00481 0.00000 -0.02222 -0.02276 2.23520 A23 2.09317 -0.00121 0.00000 0.00173 0.00086 2.09403 A24 1.86205 0.00562 0.00000 0.04098 0.04097 1.90302 A25 1.91711 -0.00262 0.00000 0.00503 0.00473 1.92184 A26 1.58113 -0.00017 0.00000 -0.00809 -0.00804 1.57309 A27 1.58656 0.00535 0.00000 0.03520 0.03573 1.62229 A28 2.19666 0.00269 0.00000 0.02773 0.02777 2.22443 A29 1.90833 -0.00542 0.00000 -0.02635 -0.02736 1.88097 A30 2.09830 0.00192 0.00000 -0.01519 -0.01463 2.08367 A31 1.94169 -0.00107 0.00000 0.00427 0.00479 1.94648 A32 1.86021 0.00189 0.00000 -0.00757 -0.00727 1.85294 A33 1.95582 -0.00183 0.00000 -0.00575 -0.00714 1.94868 A34 1.86028 0.00016 0.00000 0.00478 0.00459 1.86487 A35 1.93654 0.00197 0.00000 0.00651 0.00688 1.94342 A36 1.90482 -0.00104 0.00000 -0.00246 -0.00210 1.90272 A37 1.95228 0.00294 0.00000 -0.00096 -0.00221 1.95007 A38 1.93226 -0.00050 0.00000 -0.00814 -0.00780 1.92446 A39 1.85906 -0.00061 0.00000 0.01111 0.01151 1.87057 A40 1.95501 -0.00205 0.00000 -0.00259 -0.00229 1.95272 A41 1.89595 -0.00041 0.00000 -0.00092 -0.00056 1.89540 A42 1.86414 0.00059 0.00000 0.00258 0.00241 1.86656 A43 1.83205 0.00782 0.00000 0.02762 0.02850 1.86055 A44 2.31929 -0.00371 0.00000 -0.05148 -0.05297 2.26632 A45 2.13183 -0.00411 0.00000 0.02346 0.02155 2.15338 A46 1.80781 0.01406 0.00000 0.04457 0.04323 1.85104 A47 2.31063 -0.01020 0.00000 -0.00554 -0.00489 2.30574 A48 2.16397 -0.00372 0.00000 -0.03921 -0.03854 2.12543 A49 1.99852 -0.02230 0.00000 -0.08243 -0.08113 1.91739 D1 -1.15157 0.00197 0.00000 0.02292 0.02311 -1.12847 D2 -2.94284 -0.00080 0.00000 0.01917 0.01920 -2.92364 D3 0.60910 0.00008 0.00000 -0.01236 -0.01240 0.59670 D4 1.70888 0.00306 0.00000 0.04279 0.04272 1.75159 D5 -0.08239 0.00029 0.00000 0.03904 0.03881 -0.04358 D6 -2.81364 0.00117 0.00000 0.00751 0.00721 -2.80643 D7 0.01190 -0.00091 0.00000 -0.00585 -0.00587 0.00603 D8 2.83496 0.00107 0.00000 0.00824 0.00827 2.84322 D9 -2.86553 0.00030 0.00000 -0.00087 -0.00117 -2.86670 D10 -0.04248 0.00229 0.00000 0.01321 0.01297 -0.02951 D11 -2.98043 -0.00270 0.00000 -0.07706 -0.07721 -3.05765 D12 1.01385 0.00196 0.00000 -0.04309 -0.04299 0.97087 D13 -0.88462 -0.00407 0.00000 -0.07977 -0.07958 -0.96420 D14 -0.86983 -0.00191 0.00000 -0.07807 -0.07831 -0.94814 D15 3.12446 0.00276 0.00000 -0.04411 -0.04408 3.08038 D16 1.22599 -0.00327 0.00000 -0.08078 -0.08068 1.14531 D17 1.16856 -0.00181 0.00000 -0.08428 -0.08392 1.08464 D18 -1.12034 0.00286 0.00000 -0.05032 -0.04969 -1.17003 D19 -3.01881 -0.00317 0.00000 -0.08699 -0.08628 -3.10510 D20 -0.54036 -0.00105 0.00000 0.05936 0.05939 -0.48097 D21 -2.73409 -0.00019 0.00000 0.06971 0.06992 -2.66417 D22 1.52877 -0.00029 0.00000 0.06457 0.06462 1.59339 D23 1.25317 -0.00090 0.00000 0.05877 0.05857 1.31173 D24 -0.94056 -0.00004 0.00000 0.06913 0.06910 -0.87146 D25 -2.96089 -0.00014 0.00000 0.06399 0.06380 -2.89709 D26 2.99848 -0.00017 0.00000 0.03034 0.03018 3.02866 D27 0.80476 0.00069 0.00000 0.04070 0.04071 0.84547 D28 -1.21557 0.00059 0.00000 0.03556 0.03541 -1.18016 D29 1.11314 0.00047 0.00000 0.00566 0.00525 1.11840 D30 -1.71427 -0.00048 0.00000 0.01949 0.01911 -1.69516 D31 2.93644 0.00022 0.00000 0.00457 0.00460 2.94105 D32 0.10903 -0.00072 0.00000 0.01840 0.01846 0.12749 D33 -0.65944 0.00003 0.00000 -0.02637 -0.02624 -0.68569 D34 2.79633 -0.00091 0.00000 -0.01254 -0.01238 2.78394 D35 -0.96615 0.00369 0.00000 -0.04146 -0.04137 -1.00752 D36 3.06914 0.00159 0.00000 -0.06983 -0.06976 2.99938 D37 0.97055 -0.00044 0.00000 -0.05518 -0.05573 0.91482 D38 -3.07189 0.00182 0.00000 -0.04754 -0.04741 -3.11929 D39 0.96341 -0.00028 0.00000 -0.07591 -0.07580 0.88761 D40 -1.13518 -0.00231 0.00000 -0.06126 -0.06176 -1.19694 D41 1.14778 0.00197 0.00000 -0.04839 -0.04860 1.09918 D42 -1.10011 -0.00013 0.00000 -0.07676 -0.07699 -1.17710 D43 3.08448 -0.00216 0.00000 -0.06211 -0.06296 3.02153 D44 2.83578 -0.00089 0.00000 0.08155 0.08131 2.91710 D45 -1.42614 -0.00017 0.00000 0.08511 0.08505 -1.34110 D46 0.65648 -0.00128 0.00000 0.07405 0.07400 0.73047 D47 1.03121 -0.00058 0.00000 0.06830 0.06835 1.09956 D48 3.05246 0.00013 0.00000 0.07186 0.07209 3.12456 D49 -1.14810 -0.00098 0.00000 0.06080 0.06104 -1.08706 D50 -0.75305 -0.00048 0.00000 0.05427 0.05426 -0.69879 D51 1.26820 0.00024 0.00000 0.05782 0.05800 1.32620 D52 -2.93236 -0.00088 0.00000 0.04677 0.04695 -2.88542 D53 -0.02707 -0.00002 0.00000 0.05080 0.05076 0.02369 D54 1.82166 -0.00092 0.00000 0.06019 0.06034 1.88200 D55 -1.74278 -0.00279 0.00000 0.01965 0.01983 -1.72295 D56 -1.82584 0.00057 0.00000 0.10072 0.10081 -1.72504 D57 0.02289 -0.00032 0.00000 0.11011 0.11039 0.13328 D58 2.74163 -0.00220 0.00000 0.06956 0.06988 2.81151 D59 1.71902 0.00141 0.00000 0.04081 0.04096 1.75999 D60 -2.71543 0.00051 0.00000 0.05020 0.05054 -2.66488 D61 0.00331 -0.00137 0.00000 0.00965 0.01004 0.01335 D62 1.77544 0.00249 0.00000 0.00118 0.00108 1.77652 D63 -1.37232 0.00228 0.00000 -0.07503 -0.07433 -1.44665 D64 -2.88149 0.00078 0.00000 -0.04749 -0.04754 -2.92904 D65 0.25393 0.00057 0.00000 -0.12370 -0.12295 0.13098 D66 -0.09753 -0.00117 0.00000 -0.00220 -0.00095 -0.09848 D67 3.03789 -0.00138 0.00000 -0.07841 -0.07636 2.96154 D68 -1.84897 0.00370 0.00000 -0.03630 -0.03631 -1.88528 D69 1.33497 -0.00039 0.00000 -0.03067 -0.03032 1.30465 D70 0.09579 0.00211 0.00000 -0.02151 -0.02252 0.07327 D71 -3.00346 -0.00198 0.00000 -0.01587 -0.01653 -3.01999 D72 2.84228 0.00072 0.00000 -0.04703 -0.04683 2.79545 D73 -0.25697 -0.00337 0.00000 -0.04140 -0.04084 -0.29781 D74 -0.06779 -0.00067 0.00000 -0.08767 -0.08756 -0.15535 D75 2.11338 -0.00064 0.00000 -0.10121 -0.10130 2.01208 D76 -2.11487 -0.00139 0.00000 -0.10016 -0.10004 -2.21491 D77 -2.24995 0.00060 0.00000 -0.09394 -0.09372 -2.34367 D78 -0.06877 0.00063 0.00000 -0.10748 -0.10747 -0.17624 D79 1.98616 -0.00012 0.00000 -0.10643 -0.10621 1.87995 D80 1.98843 -0.00012 0.00000 -0.10210 -0.10211 1.88632 D81 -2.11359 -0.00008 0.00000 -0.11564 -0.11585 -2.22944 D82 -0.05865 -0.00083 0.00000 -0.11459 -0.11459 -0.17324 D83 0.17349 -0.00104 0.00000 -0.02808 -0.02777 0.14572 D84 -2.96276 -0.00085 0.00000 0.03821 0.04188 -2.92089 D85 -0.16755 -0.00083 0.00000 0.02886 0.02936 -0.13819 D86 2.93633 0.00255 0.00000 0.02465 0.02490 2.96123 Item Value Threshold Converged? Maximum Force 0.040213 0.000450 NO RMS Force 0.004812 0.000300 NO Maximum Displacement 0.293902 0.001800 NO RMS Displacement 0.055055 0.001200 NO Predicted change in Energy=-1.339067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663320 -1.879834 0.112579 2 6 0 -1.348788 -2.147938 0.410073 3 6 0 -2.105806 0.428800 0.267938 4 6 0 -3.057239 -0.540714 0.042501 5 1 0 -3.272970 -2.664420 -0.288137 6 1 0 -3.982803 -0.349545 -0.456603 7 6 0 -0.386323 -1.275672 -1.375526 8 1 0 0.546130 -1.645200 -1.018376 9 6 0 -0.819215 0.020742 -1.417441 10 1 0 -0.255578 0.899381 -1.203032 11 1 0 -2.342493 1.450227 0.036731 12 1 0 -0.977439 -3.145639 0.271759 13 6 0 -1.076772 0.201631 1.356314 14 1 0 -0.264036 0.912690 1.288895 15 1 0 -1.583935 0.392057 2.295870 16 6 0 -0.549089 -1.265813 1.351981 17 1 0 0.502880 -1.314944 1.108262 18 1 0 -0.661997 -1.676680 2.348486 19 6 0 -1.185995 -2.080773 -2.318643 20 6 0 -1.931293 0.092521 -2.380900 21 8 0 -2.171125 -1.250180 -2.808622 22 8 0 -1.021808 -3.201153 -2.698946 23 8 0 -2.545267 1.013647 -2.827396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374182 0.000000 3 C 2.380073 2.689397 0.000000 4 C 1.397614 2.374254 1.376955 0.000000 5 H 1.071365 2.111096 3.352536 2.160090 0.000000 6 H 2.099235 3.305053 2.157289 1.068793 2.427115 7 C 2.786428 2.208065 2.926230 3.112035 3.382863 8 H 3.410965 2.425681 3.604005 3.915306 4.019650 9 C 3.058410 2.885035 2.159243 2.730462 3.808718 10 H 3.905392 3.617094 2.410092 3.387408 4.758399 11 H 3.346339 3.751482 1.073680 2.115359 4.231033 12 H 2.114189 1.073517 3.748312 3.341222 2.411331 13 C 2.897672 2.547516 1.514952 2.489866 3.967588 14 H 3.865032 3.363995 2.160699 3.386424 4.933197 15 H 3.330662 3.172238 2.094327 2.849273 4.344189 16 C 2.526482 1.518174 2.543666 2.920843 3.473559 17 H 3.366794 2.147096 3.248390 3.796015 4.245946 18 H 3.007631 2.109790 3.293374 3.513570 3.839869 19 C 2.851965 2.734392 3.719464 3.383539 2.969690 20 C 3.262435 3.626085 2.675795 2.746200 3.712206 21 O 3.028554 3.441250 3.505491 3.068786 3.093054 22 O 3.513563 3.298815 4.811862 4.328562 3.341828 23 O 4.126696 4.680639 3.180607 3.303704 4.528306 6 7 8 9 10 6 H 0.000000 7 C 3.825807 0.000000 8 H 4.744001 1.064695 0.000000 9 C 3.326952 1.367422 2.190612 0.000000 10 H 4.001147 2.185796 2.674272 1.065676 0.000000 11 H 2.484587 3.640274 4.363377 2.545274 2.489107 12 H 4.169036 2.561199 2.497404 3.592269 4.365579 13 C 3.469218 3.181524 3.418150 2.791554 2.776953 14 H 4.297584 3.450076 3.538739 2.903111 2.491978 15 H 3.725673 4.206512 4.435292 3.809376 3.776801 16 C 3.987595 2.732377 2.638566 3.065598 3.361891 17 H 4.847901 2.638451 2.152563 3.148201 3.289464 18 H 4.545059 3.755672 3.577195 4.133784 4.406195 19 C 3.779745 1.475511 2.209225 2.315828 3.315356 20 C 2.847285 2.295574 3.318700 1.473134 2.201458 21 O 3.102469 2.289090 3.277880 2.319114 3.296643 22 O 4.682655 2.421313 2.775560 3.473313 4.431619 23 O 3.089573 3.465537 4.460802 2.439895 2.809678 11 12 13 14 15 11 H 0.000000 12 H 4.800062 0.000000 13 C 2.214123 3.519992 0.000000 14 H 2.485326 4.244237 1.081985 0.000000 15 H 2.607459 4.120698 1.084546 1.739882 0.000000 16 C 3.510421 2.210001 1.559442 2.197979 2.170338 17 H 4.109805 2.498504 2.203822 2.362868 2.946025 18 H 4.236251 2.563228 2.164369 2.825941 2.265482 19 C 4.399231 2.808490 4.327425 4.777569 5.250426 20 C 2.803103 4.293264 3.835216 4.113371 4.699207 21 O 3.926525 3.808727 4.544454 5.010454 5.394216 22 O 5.555490 2.971555 5.294062 5.779343 6.178619 23 O 2.904297 5.418718 4.507691 4.707235 5.249608 16 17 18 19 20 16 C 0.000000 17 H 1.080949 0.000000 18 H 1.083782 1.739525 0.000000 19 C 3.813566 3.896469 4.713805 0.000000 20 C 4.205943 4.481117 5.206561 2.298380 0.000000 21 O 4.465631 4.743045 5.390282 1.378566 1.429444 22 O 4.514312 4.514121 5.284889 1.194504 3.431705 23 O 5.162156 5.495720 6.129789 3.417877 1.193648 21 22 23 21 O 0.000000 22 O 2.266992 0.000000 23 O 2.294613 4.483521 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 0.752236 -0.630860 1.483515 2 6 0 1.136699 -1.378419 0.396446 3 6 0 1.314450 1.298491 0.208262 4 6 0 0.848287 0.760088 1.386743 5 1 0 0.176632 -1.099887 2.255859 6 1 0 0.293226 1.319938 2.108403 7 6 0 -0.387825 -0.717150 -1.057547 8 1 0 0.001108 -1.429757 -1.746385 9 6 0 -0.274565 0.644928 -1.099491 10 1 0 0.127619 1.237739 -1.888470 11 1 0 1.219427 2.356006 0.048819 12 1 0 0.885723 -2.421797 0.367934 13 6 0 2.453755 0.604879 -0.510047 14 1 0 2.578467 0.984094 -1.515698 15 1 0 3.355180 0.860264 0.036260 16 6 0 2.278465 -0.944673 -0.505268 17 1 0 2.137813 -1.337283 -1.502527 18 1 0 3.183809 -1.393740 -0.113767 19 6 0 -1.518997 -1.079246 -0.182065 20 6 0 -1.323238 1.210217 -0.232972 21 8 0 -1.973324 0.094570 0.380242 22 8 0 -2.047585 -2.136916 -0.012453 23 8 0 -1.683416 2.331708 -0.039775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2431380 0.9074683 0.6802836 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 827.9614383288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.010929 -0.001042 0.023982 Ang= 3.02 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) = -605.606242772 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 0.005354026 0.006731878 0.005092597 2 6 0.008495628 -0.003644740 -0.004188268 3 6 -0.002670761 0.004686169 -0.001080864 4 6 -0.000488986 -0.020078600 -0.005075368 5 1 -0.003365460 0.002389610 0.000124172 6 1 -0.002057699 0.009170532 0.001264268 7 6 -0.004100010 -0.012733747 0.013557646 8 1 0.001836242 0.002803989 -0.004228245 9 6 -0.004925287 0.009980992 0.002533940 10 1 0.001675492 -0.000403788 0.000299155 11 1 -0.000577622 0.000385034 -0.000180335 12 1 -0.000756924 -0.001435641 0.001868523 13 6 0.001173428 -0.001895001 0.000048966 14 1 -0.000053662 -0.000345218 -0.001962897 15 1 0.000829492 -0.000438331 0.000718445 16 6 -0.003557936 -0.000197499 0.002900898 17 1 -0.000048003 0.000951998 0.001291906 18 1 0.000242927 -0.000193006 0.000955353 19 6 0.014377852 -0.000265520 -0.008600164 20 6 -0.002398821 -0.006126037 -0.022026935 21 8 -0.004725880 0.019630325 0.007039316 22 8 -0.005681024 -0.002116111 0.003854602 23 8 0.001422989 -0.006857288 0.005793289 ------------------------------------------------------------------- Cartesian Forces: Max 0.022026935 RMS 0.006298048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015336775 RMS 0.002480498 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 --- -0.15686 -0.00937 -0.00194 0.00939 0.01048 Eigenvalues --- 0.01250 0.01591 0.01816 0.01848 0.02343 Eigenvalues --- 0.02525 0.02828 0.02928 0.03154 0.03456 Eigenvalues --- 0.03716 0.04055 0.04273 0.04740 0.05156 Eigenvalues --- 0.05276 0.05386 0.05599 0.05879 0.06777 Eigenvalues --- 0.07524 0.08106 0.08721 0.09145 0.09686 Eigenvalues --- 0.10472 0.10937 0.12871 0.13688 0.14619 Eigenvalues --- 0.15460 0.16484 0.21197 0.22517 0.23620 Eigenvalues --- 0.25610 0.27763 0.28286 0.28900 0.29303 Eigenvalues --- 0.29459 0.29619 0.29737 0.29850 0.29899 Eigenvalues --- 0.29994 0.30201 0.32910 0.33901 0.34869 Eigenvalues --- 0.36803 0.40357 0.42140 0.42745 0.53764 Eigenvalues --- 0.70214 0.75068 0.82516 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 0.56047 0.49526 0.22025 -0.14760 -0.14663 D33 R1 D46 D20 R13 1 0.14319 -0.13639 -0.13058 0.12545 -0.12092 RFO step: Lambda0=2.887979194D-04 Lambda=-1.02608966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.05682775 RMS(Int)= 0.00234801 Iteration 2 RMS(Cart)= 0.00257119 RMS(Int)= 0.00069934 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00069933 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59683 0.00277 0.00000 -0.01629 -0.01642 2.58041 R2 2.64111 -0.00441 0.00000 -0.01493 -0.01479 2.62631 R3 2.02459 0.00012 0.00000 -0.00312 -0.00312 2.02146 R4 4.17264 0.00027 0.00000 0.07284 0.07214 4.24478 R5 2.02865 0.00083 0.00000 0.00166 0.00166 2.03032 R6 2.86893 0.00063 0.00000 -0.00632 -0.00635 2.86259 R7 2.60207 0.00193 0.00000 0.01210 0.01235 2.61442 R8 4.08038 0.00031 0.00000 -0.00775 -0.00698 4.07340 R9 2.02896 0.00053 0.00000 -0.00021 -0.00021 2.02875 R10 2.86285 0.00204 0.00000 0.00875 0.00853 2.87138 R11 2.01973 0.00283 0.00000 0.00994 0.00994 2.02967 R12 2.01198 -0.00078 0.00000 -0.00321 -0.00321 2.00877 R13 2.58405 0.00863 0.00000 0.01525 0.01541 2.59946 R14 2.78831 0.00020 0.00000 -0.00222 -0.00203 2.78628 R15 2.01384 0.00061 0.00000 0.00309 0.00309 2.01693 R16 2.78382 0.00516 0.00000 0.01560 0.01542 2.79924 R17 2.04465 -0.00014 0.00000 -0.00047 -0.00047 2.04418 R18 2.04950 0.00016 0.00000 -0.00067 -0.00067 2.04883 R19 2.94692 -0.00041 0.00000 -0.00414 -0.00432 2.94260 R20 2.04270 -0.00038 0.00000 -0.00071 -0.00071 2.04199 R21 2.04805 0.00093 0.00000 0.00046 0.00046 2.04851 R22 2.60511 0.00830 0.00000 0.01566 0.01575 2.62086 R23 2.25728 -0.00002 0.00000 0.00834 0.00834 2.26563 R24 2.70126 -0.01534 0.00000 -0.04386 -0.04400 2.65725 R25 2.25567 -0.00819 0.00000 -0.00619 -0.00619 2.24947 A1 2.05715 0.00333 0.00000 0.02978 0.02957 2.08672 A2 2.07423 0.00233 0.00000 0.06968 0.07026 2.14449 A3 2.12062 -0.00558 0.00000 -0.09817 -0.09832 2.02230 A4 1.73638 -0.00094 0.00000 -0.01478 -0.01399 1.72239 A5 2.07640 0.00092 0.00000 -0.01305 -0.01298 2.06342 A6 2.12332 -0.00221 0.00000 0.02121 0.01972 2.14304 A7 1.68320 0.00108 0.00000 0.03526 0.03569 1.71889 A8 1.61339 0.00098 0.00000 -0.05422 -0.05432 1.55907 A9 2.02387 0.00090 0.00000 0.00483 0.00541 2.02928 A10 1.72224 0.00126 0.00000 0.01185 0.01202 1.73426 A11 2.07403 0.00079 0.00000 0.00851 0.00814 2.08216 A12 2.07303 -0.00208 0.00000 -0.01544 -0.01568 2.05735 A13 1.71434 -0.00061 0.00000 0.00370 0.00356 1.71790 A14 1.69883 0.00003 0.00000 0.01861 0.01857 1.71740 A15 2.03431 0.00095 0.00000 -0.00932 -0.00928 2.02503 A16 2.06198 -0.00062 0.00000 -0.01877 -0.01891 2.04308 A17 2.02514 0.00867 0.00000 0.16045 0.16148 2.18662 A18 2.15183 -0.00770 0.00000 -0.12903 -0.13033 2.02150 A19 1.54417 -0.00099 0.00000 -0.04552 -0.04519 1.49898 A20 1.83519 0.00130 0.00000 0.02654 0.02566 1.86085 A21 1.63595 0.00265 0.00000 0.02174 0.02167 1.65762 A22 2.23520 0.00064 0.00000 -0.01022 -0.00985 2.22535 A23 2.09403 0.00205 0.00000 0.00736 0.00744 2.10147 A24 1.90302 -0.00348 0.00000 0.00429 0.00390 1.90691 A25 1.92184 -0.00256 0.00000 -0.03444 -0.03438 1.88746 A26 1.57309 0.00124 0.00000 0.02004 0.01951 1.59260 A27 1.62229 0.00221 0.00000 0.07146 0.07152 1.69380 A28 2.22443 -0.00032 0.00000 -0.01662 -0.01653 2.20790 A29 1.88097 -0.00012 0.00000 -0.00846 -0.00818 1.87279 A30 2.08367 0.00012 0.00000 0.00258 0.00073 2.08440 A31 1.94648 -0.00133 0.00000 -0.00277 -0.00232 1.94416 A32 1.85294 -0.00015 0.00000 -0.01263 -0.01208 1.84085 A33 1.94868 0.00247 0.00000 0.01928 0.01750 1.96618 A34 1.86487 0.00078 0.00000 0.00695 0.00668 1.87155 A35 1.94342 -0.00009 0.00000 0.00627 0.00618 1.94960 A36 1.90272 -0.00179 0.00000 -0.01927 -0.01812 1.88460 A37 1.95007 -0.00110 0.00000 -0.02244 -0.02327 1.92680 A38 1.92446 0.00075 0.00000 0.00669 0.00674 1.93120 A39 1.87057 0.00102 0.00000 0.01356 0.01388 1.88445 A40 1.95272 -0.00037 0.00000 -0.00622 -0.00649 1.94623 A41 1.89540 0.00024 0.00000 0.01462 0.01544 1.91084 A42 1.86656 -0.00045 0.00000 -0.00427 -0.00443 1.86212 A43 1.86055 -0.00171 0.00000 -0.01647 -0.01623 1.84432 A44 2.26632 0.00358 0.00000 0.02827 0.02796 2.29429 A45 2.15338 -0.00160 0.00000 -0.00963 -0.00997 2.14341 A46 1.85104 0.00048 0.00000 -0.00071 -0.00088 1.85015 A47 2.30574 0.00026 0.00000 0.00456 0.00464 2.31038 A48 2.12543 -0.00058 0.00000 -0.00370 -0.00362 2.12181 A49 1.91739 0.00441 0.00000 0.02081 0.02088 1.93827 D1 -1.12847 0.00086 0.00000 0.03247 0.03252 -1.09594 D2 -2.92364 -0.00012 0.00000 0.00366 0.00276 -2.92088 D3 0.59670 0.00085 0.00000 -0.03682 -0.03746 0.55924 D4 1.75159 0.00034 0.00000 0.02254 0.02388 1.77547 D5 -0.04358 -0.00064 0.00000 -0.00626 -0.00589 -0.04946 D6 -2.80643 0.00033 0.00000 -0.04674 -0.04610 -2.85253 D7 0.00603 -0.00011 0.00000 -0.00778 -0.00840 -0.00237 D8 2.84322 -0.00032 0.00000 0.01129 0.01475 2.85798 D9 -2.86670 -0.00087 0.00000 -0.02471 -0.02547 -2.89218 D10 -0.02951 -0.00108 0.00000 -0.00565 -0.00232 -0.03183 D11 -3.05765 -0.00140 0.00000 -0.05966 -0.05966 -3.11731 D12 0.97087 -0.00199 0.00000 -0.03893 -0.03882 0.93204 D13 -0.96420 0.00061 0.00000 -0.05487 -0.05516 -1.01936 D14 -0.94814 -0.00038 0.00000 -0.06740 -0.06724 -1.01538 D15 3.08038 -0.00097 0.00000 -0.04668 -0.04640 3.03397 D16 1.14531 0.00163 0.00000 -0.06261 -0.06274 1.08257 D17 1.08464 0.00079 0.00000 -0.06684 -0.06720 1.01744 D18 -1.17003 0.00020 0.00000 -0.04612 -0.04636 -1.21639 D19 -3.10510 0.00280 0.00000 -0.06205 -0.06269 3.11539 D20 -0.48097 -0.00031 0.00000 0.09635 0.09580 -0.38518 D21 -2.66417 0.00042 0.00000 0.11587 0.11598 -2.54819 D22 1.59339 -0.00002 0.00000 0.10980 0.10972 1.70311 D23 1.31173 -0.00120 0.00000 0.04786 0.04684 1.35857 D24 -0.87146 -0.00047 0.00000 0.06738 0.06702 -0.80444 D25 -2.89709 -0.00091 0.00000 0.06132 0.06076 -2.83633 D26 3.02866 0.00060 0.00000 0.06082 0.06015 3.08881 D27 0.84547 0.00133 0.00000 0.08033 0.08034 0.92580 D28 -1.18016 0.00090 0.00000 0.07427 0.07407 -1.10608 D29 1.11840 0.00101 0.00000 0.03841 0.03822 1.15662 D30 -1.69516 -0.00192 0.00000 -0.03776 -0.03538 -1.73054 D31 2.94105 0.00129 0.00000 0.05253 0.05239 2.99344 D32 0.12749 -0.00163 0.00000 -0.02364 -0.02121 0.10628 D33 -0.68569 0.00082 0.00000 0.01383 0.01393 -0.67176 D34 2.78394 -0.00211 0.00000 -0.06233 -0.05967 2.72427 D35 -1.00752 0.00078 0.00000 -0.03128 -0.03082 -1.03834 D36 2.99938 0.00134 0.00000 -0.01166 -0.01112 2.98826 D37 0.91482 0.00107 0.00000 -0.01772 -0.01851 0.89631 D38 -3.11929 -0.00021 0.00000 -0.04424 -0.04354 3.12035 D39 0.88761 0.00034 0.00000 -0.02461 -0.02384 0.86377 D40 -1.19694 0.00008 0.00000 -0.03067 -0.03123 -1.22818 D41 1.09918 -0.00107 0.00000 -0.03976 -0.03920 1.05998 D42 -1.17710 -0.00051 0.00000 -0.02014 -0.01950 -1.19661 D43 3.02153 -0.00078 0.00000 -0.02620 -0.02690 2.99463 D44 2.91710 0.00013 0.00000 0.07177 0.07161 2.98871 D45 -1.34110 0.00028 0.00000 0.07130 0.07142 -1.26967 D46 0.73047 -0.00062 0.00000 0.05087 0.05158 0.78205 D47 1.09956 -0.00079 0.00000 0.05091 0.05097 1.15053 D48 3.12456 -0.00064 0.00000 0.05044 0.05078 -3.10785 D49 -1.08706 -0.00155 0.00000 0.03002 0.03093 -1.05613 D50 -0.69879 -0.00035 0.00000 0.03888 0.03926 -0.65953 D51 1.32620 -0.00020 0.00000 0.03841 0.03907 1.36527 D52 -2.88542 -0.00110 0.00000 0.01799 0.01923 -2.86619 D53 0.02369 -0.00065 0.00000 0.02537 0.02508 0.04877 D54 1.88200 -0.00142 0.00000 0.01205 0.01204 1.89404 D55 -1.72295 -0.00212 0.00000 -0.03861 -0.03868 -1.76163 D56 -1.72504 -0.00069 0.00000 0.06805 0.06795 -1.65709 D57 0.13328 -0.00146 0.00000 0.05474 0.05491 0.18818 D58 2.81151 -0.00215 0.00000 0.00407 0.00418 2.81570 D59 1.75999 0.00164 0.00000 0.06139 0.06107 1.82106 D60 -2.66488 0.00087 0.00000 0.04807 0.04803 -2.61685 D61 0.01335 0.00018 0.00000 -0.00259 -0.00269 0.01066 D62 1.77652 0.00066 0.00000 0.03948 0.03903 1.81556 D63 -1.44665 0.00420 0.00000 0.06867 0.06848 -1.37816 D64 -2.92904 0.00118 0.00000 -0.00010 -0.00024 -2.92928 D65 0.13098 0.00472 0.00000 0.02908 0.02921 0.16019 D66 -0.09848 -0.00114 0.00000 0.00195 0.00215 -0.09632 D67 2.96154 0.00241 0.00000 0.03114 0.03160 2.99314 D68 -1.88528 0.00353 0.00000 0.01668 0.01640 -1.86888 D69 1.30465 -0.00043 0.00000 0.01322 0.01306 1.31771 D70 0.07327 0.00160 0.00000 0.00462 0.00460 0.07786 D71 -3.01999 -0.00236 0.00000 0.00115 0.00126 -3.01873 D72 2.79545 0.00084 0.00000 -0.04692 -0.04704 2.74841 D73 -0.29781 -0.00312 0.00000 -0.05038 -0.05038 -0.34819 D74 -0.15535 0.00086 0.00000 -0.09289 -0.09294 -0.24829 D75 2.01208 0.00073 0.00000 -0.10576 -0.10605 1.90603 D76 -2.21491 0.00011 0.00000 -0.10546 -0.10565 -2.32057 D77 -2.34367 0.00080 0.00000 -0.10873 -0.10836 -2.45203 D78 -0.17624 0.00067 0.00000 -0.12160 -0.12147 -0.29771 D79 1.87995 0.00005 0.00000 -0.12130 -0.12108 1.75888 D80 1.88632 0.00101 0.00000 -0.10900 -0.10890 1.77742 D81 -2.22944 0.00089 0.00000 -0.12187 -0.12202 -2.35145 D82 -0.17324 0.00027 0.00000 -0.12157 -0.12162 -0.29486 D83 0.14572 0.00295 0.00000 0.00334 0.00323 0.14895 D84 -2.92089 -0.00061 0.00000 -0.02573 -0.02527 -2.94616 D85 -0.13819 -0.00271 0.00000 -0.00552 -0.00545 -0.14363 D86 2.96123 0.00077 0.00000 -0.00223 -0.00228 2.95895 Item Value Threshold Converged? Maximum Force 0.015337 0.000450 NO RMS Force 0.002480 0.000300 NO Maximum Displacement 0.263518 0.001800 NO RMS Displacement 0.056916 0.001200 NO Predicted change in Energy=-5.494140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669637 -1.881771 0.154760 2 6 0 -1.367651 -2.167597 0.450920 3 6 0 -2.113491 0.414191 0.273940 4 6 0 -3.075507 -0.556160 0.057159 5 1 0 -3.347776 -2.607913 -0.241638 6 1 0 -3.985742 -0.218216 -0.402037 7 6 0 -0.399746 -1.254103 -1.358580 8 1 0 0.517889 -1.597852 -0.946582 9 6 0 -0.850402 0.043428 -1.432969 10 1 0 -0.282791 0.925084 -1.233834 11 1 0 -2.349915 1.442219 0.074404 12 1 0 -1.026775 -3.178032 0.319951 13 6 0 -1.087782 0.166035 1.367158 14 1 0 -0.301813 0.908991 1.346781 15 1 0 -1.624206 0.291487 2.300961 16 6 0 -0.513424 -1.280931 1.333410 17 1 0 0.515133 -1.291326 1.002347 18 1 0 -0.522549 -1.696980 2.334377 19 6 0 -1.138068 -2.081787 -2.330067 20 6 0 -1.917137 0.081124 -2.460049 21 8 0 -2.108134 -1.250398 -2.869745 22 8 0 -0.979847 -3.214430 -2.689921 23 8 0 -2.524906 0.978129 -2.952978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365495 0.000000 3 C 2.365364 2.693183 0.000000 4 C 1.389785 2.380872 1.383493 0.000000 5 H 1.069713 2.143457 3.304905 2.091196 0.000000 6 H 2.193073 3.373726 2.088590 1.074055 2.478584 7 C 2.799388 2.246242 2.895730 3.106629 3.430925 8 H 3.384360 2.415136 3.530178 3.873644 4.057159 9 C 3.088187 2.950461 2.155551 2.744282 3.832200 10 H 3.937470 3.685105 2.426079 3.414676 4.781282 11 H 3.340298 3.759971 1.073570 2.126099 4.183202 12 H 2.099185 1.074396 3.753284 3.337751 2.455089 13 C 2.857566 2.522629 1.519468 2.487712 3.923083 14 H 3.849137 3.376977 2.162866 3.391633 4.916256 15 H 3.228336 3.087972 2.088844 2.803467 4.223981 16 C 2.529719 1.514816 2.560494 2.952690 3.503599 17 H 3.348102 2.148673 3.216990 3.785042 4.266493 18 H 3.065104 2.117330 3.351647 3.606215 3.930338 19 C 2.925761 2.791767 3.736605 3.432209 3.085637 20 C 3.355062 3.719196 2.761193 2.843288 3.768155 21 O 3.140311 3.523689 3.557196 3.159833 3.207258 22 O 3.567013 3.333336 4.820427 4.359431 3.459630 23 O 4.225875 4.777171 3.301559 3.423176 4.570359 6 7 8 9 10 6 H 0.000000 7 C 3.853233 0.000000 8 H 4.741584 1.062996 0.000000 9 C 3.310836 1.375577 2.191482 0.000000 10 H 3.963694 2.185886 2.662482 1.067312 0.000000 11 H 2.379069 3.623087 4.302180 2.545060 2.500384 12 H 4.247030 2.629095 2.546972 3.671736 4.450093 13 C 3.416997 3.149577 3.323082 2.812844 2.826540 14 H 4.230873 3.465191 3.495095 2.962627 2.580736 15 H 3.625306 4.156969 4.324895 3.821327 3.833487 16 C 4.024690 2.694523 2.522382 3.085504 3.392704 17 H 4.835466 2.532265 1.972889 3.094676 3.248024 18 H 4.654934 3.721445 3.443404 4.162860 4.434505 19 C 3.911450 1.474438 2.211429 2.324668 3.312779 20 C 2.933281 2.301856 3.322483 1.481296 2.210647 21 O 3.268086 2.280839 3.273420 2.306557 3.277317 22 O 4.821526 2.439645 2.809941 3.494328 4.443159 23 O 3.173733 3.470054 4.463172 2.447051 2.825836 11 12 13 14 15 11 H 0.000000 12 H 4.812246 0.000000 13 C 2.211976 3.504732 0.000000 14 H 2.469412 4.275946 1.081733 0.000000 15 H 2.609290 4.039664 1.084194 1.743701 0.000000 16 C 3.517576 2.211249 1.557156 2.200163 2.154644 17 H 4.067167 2.530377 2.196889 2.372220 2.961159 18 H 4.278004 2.550622 2.173896 2.795560 2.273492 19 C 4.434938 2.869972 4.327206 4.812826 5.226393 20 C 2.909180 4.375299 3.916957 4.217415 4.774650 21 O 3.997081 3.880628 4.582439 5.069995 5.417361 22 O 5.585961 3.010458 5.281958 5.810103 6.133152 23 O 3.067743 5.498195 4.624760 4.840956 5.374627 16 17 18 19 20 16 C 0.000000 17 H 1.080574 0.000000 18 H 1.084027 1.736560 0.000000 19 C 3.801660 3.803010 4.720591 0.000000 20 C 4.268013 4.448341 5.300287 2.302613 0.000000 21 O 4.495614 4.677211 5.458608 1.386899 1.406158 22 O 4.488113 4.423363 5.268334 1.198920 3.433953 23 O 5.246193 5.480590 6.254740 3.416786 1.190370 21 22 23 21 O 0.000000 22 O 2.272178 0.000000 23 O 2.268691 4.475932 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 0.861768 -0.584361 1.489653 2 6 0 1.250172 -1.333036 0.415780 3 6 0 1.279548 1.350959 0.195456 4 6 0 0.867972 0.802317 1.396976 5 1 0 0.326094 -0.994252 2.319911 6 1 0 0.361729 1.471211 2.067716 7 6 0 -0.348826 -0.705283 -1.031540 8 1 0 0.110807 -1.379093 -1.713212 9 6 0 -0.326995 0.669585 -1.069908 10 1 0 0.019452 1.276813 -1.876383 11 1 0 1.169390 2.406718 0.034867 12 1 0 1.045279 -2.387608 0.430786 13 6 0 2.433963 0.682764 -0.532296 14 1 0 2.569464 1.097631 -1.522080 15 1 0 3.319523 0.928456 0.042940 16 6 0 2.301085 -0.868224 -0.571237 17 1 0 2.071897 -1.221397 -1.566416 18 1 0 3.246096 -1.319215 -0.290748 19 6 0 -1.470268 -1.150381 -0.184058 20 6 0 -1.442489 1.151737 -0.222889 21 8 0 -2.009060 0.005197 0.361682 22 8 0 -1.932416 -2.238850 0.013585 23 8 0 -1.892937 2.236689 -0.030642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405398 0.8844987 0.6672879 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 823.8861630187 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= 2.97D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.000824 -0.007044 -0.024743 Ang= 2.95 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) = -605.604352417 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -0.020678575 0.009273724 -0.004910063 2 6 0.012249713 -0.007725560 -0.008785318 3 6 0.000635167 -0.000401622 0.001753612 4 6 0.012716040 0.018010497 -0.000957586 5 1 0.004400682 -0.008682881 0.001757000 6 1 -0.002808625 -0.012394845 0.000287800 7 6 -0.001910050 -0.008937156 0.007632426 8 1 0.002572951 0.002102673 -0.006756832 9 6 -0.001636029 0.000894160 0.004999185 10 1 -0.000139737 -0.000574666 0.001969534 11 1 -0.000990098 0.000234189 -0.000488213 12 1 0.000318897 -0.000295254 0.000815779 13 6 0.001656189 0.000169950 0.001601806 14 1 0.000831487 -0.000835452 -0.001184870 15 1 0.000748847 0.001552321 0.001024222 16 6 -0.004669317 0.002937947 0.002945623 17 1 -0.000429111 -0.000401946 0.002760204 18 1 -0.001152939 0.001320074 0.001351520 19 6 0.007661988 -0.004430021 -0.007135887 20 6 0.002132820 -0.007974629 -0.011750943 21 8 -0.006159809 0.005872485 0.001769818 22 8 -0.004225539 0.008934576 0.006599769 23 8 -0.001124951 0.001351435 0.004701414 ------------------------------------------------------------------- Cartesian Forces: Max 0.020678575 RMS 0.005958325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013523780 RMS 0.002601608 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15655 -0.01032 -0.00368 0.00955 0.01017 Eigenvalues --- 0.01234 0.01595 0.01837 0.01972 0.02376 Eigenvalues --- 0.02537 0.02849 0.03123 0.03432 0.03701 Eigenvalues --- 0.04079 0.04242 0.04644 0.05021 0.05192 Eigenvalues --- 0.05314 0.05661 0.05873 0.06782 0.07286 Eigenvalues --- 0.08127 0.08634 0.09112 0.09252 0.09686 Eigenvalues --- 0.10509 0.10944 0.12965 0.13686 0.14651 Eigenvalues --- 0.15628 0.16484 0.21182 0.22437 0.23869 Eigenvalues --- 0.25615 0.27781 0.28279 0.28877 0.29312 Eigenvalues --- 0.29464 0.29629 0.29739 0.29848 0.29905 Eigenvalues --- 0.30013 0.30200 0.32885 0.33946 0.34861 Eigenvalues --- 0.36759 0.40500 0.42245 0.42705 0.53803 Eigenvalues --- 0.70458 0.75114 0.82536 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 0.55860 0.49591 0.22074 -0.14709 -0.14652 D33 R1 D46 D20 R13 1 0.14110 -0.13530 -0.13257 0.12381 -0.12303 RFO step: Lambda0=1.590023885D-04 Lambda=-1.26999429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05661247 RMS(Int)= 0.00261689 Iteration 2 RMS(Cart)= 0.00260002 RMS(Int)= 0.00074072 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00074069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58041 0.00702 0.00000 0.02457 0.02463 2.60505 R2 2.62631 -0.00013 0.00000 -0.00621 -0.00603 2.62028 R3 2.02146 0.00245 0.00000 0.00238 0.00238 2.02385 R4 4.24478 -0.00101 0.00000 0.03219 0.03280 4.27758 R5 2.03032 0.00028 0.00000 0.00050 0.00050 2.03082 R6 2.86259 0.00451 0.00000 0.01410 0.01389 2.87647 R7 2.61442 -0.00132 0.00000 -0.01614 -0.01595 2.59847 R8 4.07340 -0.00189 0.00000 0.02215 0.02155 4.09495 R9 2.02875 0.00053 0.00000 0.00039 0.00039 2.02915 R10 2.87138 0.00193 0.00000 -0.00796 -0.00778 2.86360 R11 2.02967 -0.00164 0.00000 -0.00352 -0.00352 2.02615 R12 2.00877 -0.00108 0.00000 -0.00395 -0.00395 2.00482 R13 2.59946 0.00057 0.00000 0.00397 0.00374 2.60320 R14 2.78628 -0.00122 0.00000 -0.01195 -0.01166 2.77463 R15 2.01693 -0.00018 0.00000 0.00015 0.00015 2.01708 R16 2.79924 0.00280 0.00000 0.01705 0.01658 2.81583 R17 2.04418 0.00005 0.00000 -0.00046 -0.00046 2.04372 R18 2.04883 0.00069 0.00000 0.00180 0.00180 2.05063 R19 2.94260 0.00044 0.00000 -0.00108 -0.00149 2.94111 R20 2.04199 -0.00125 0.00000 -0.00202 -0.00202 2.03997 R21 2.04851 0.00075 0.00000 0.00012 0.00012 2.04863 R22 2.62086 0.00478 0.00000 0.01920 0.01957 2.64043 R23 2.26563 -0.01098 0.00000 -0.00264 -0.00264 2.26299 R24 2.65725 -0.00516 0.00000 -0.05201 -0.05195 2.60530 R25 2.24947 -0.00035 0.00000 0.00171 0.00171 2.25118 A1 2.08672 -0.00147 0.00000 -0.00179 -0.00229 2.08444 A2 2.14449 -0.00832 0.00000 -0.13390 -0.13408 2.01041 A3 2.02230 0.00980 0.00000 0.13597 0.13668 2.15897 A4 1.72239 -0.00217 0.00000 -0.02348 -0.02385 1.69854 A5 2.06342 0.00061 0.00000 -0.00951 -0.00912 2.05430 A6 2.14304 -0.00340 0.00000 -0.00615 -0.00658 2.13646 A7 1.71889 0.00068 0.00000 0.05040 0.05015 1.76905 A8 1.55907 0.00342 0.00000 -0.00884 -0.00882 1.55025 A9 2.02928 0.00218 0.00000 0.01077 0.01074 2.04002 A10 1.73426 -0.00330 0.00000 -0.03070 -0.03057 1.70370 A11 2.08216 0.00002 0.00000 -0.00103 -0.00089 2.08128 A12 2.05735 0.00024 0.00000 0.00634 0.00610 2.06345 A13 1.71790 0.00027 0.00000 0.00869 0.00892 1.72682 A14 1.71740 0.00242 0.00000 0.01639 0.01626 1.73366 A15 2.02503 0.00011 0.00000 -0.00201 -0.00207 2.02296 A16 2.04308 0.00272 0.00000 0.01303 0.01232 2.05540 A17 2.18662 -0.01352 0.00000 -0.12947 -0.13067 2.05595 A18 2.02150 0.01100 0.00000 0.12773 0.12861 2.15011 A19 1.49898 0.00276 0.00000 0.01949 0.01924 1.51822 A20 1.86085 -0.00130 0.00000 -0.01280 -0.01315 1.84769 A21 1.65762 -0.00028 0.00000 0.01540 0.01559 1.67321 A22 2.22535 -0.00089 0.00000 -0.01817 -0.01790 2.20745 A23 2.10147 0.00191 0.00000 0.00914 0.00877 2.11024 A24 1.90691 -0.00139 0.00000 0.00195 0.00189 1.90880 A25 1.88746 0.00282 0.00000 0.01549 0.01503 1.90248 A26 1.59260 -0.00102 0.00000 0.00906 0.00943 1.60203 A27 1.69380 -0.00177 0.00000 0.01183 0.01173 1.70554 A28 2.20790 -0.00062 0.00000 -0.02341 -0.02345 2.18444 A29 1.87279 -0.00018 0.00000 -0.00416 -0.00443 1.86836 A30 2.08440 0.00078 0.00000 0.01016 0.00996 2.09437 A31 1.94416 0.00121 0.00000 0.01552 0.01567 1.95983 A32 1.84085 -0.00033 0.00000 -0.01296 -0.01267 1.82819 A33 1.96618 -0.00086 0.00000 -0.01044 -0.01113 1.95504 A34 1.87155 -0.00023 0.00000 -0.00062 -0.00068 1.87087 A35 1.94960 -0.00086 0.00000 0.00215 0.00276 1.95236 A36 1.88460 0.00115 0.00000 0.00560 0.00524 1.88985 A37 1.92680 0.00210 0.00000 0.00870 0.00729 1.93410 A38 1.93120 -0.00075 0.00000 -0.00698 -0.00640 1.92480 A39 1.88445 0.00085 0.00000 0.00965 0.00993 1.89438 A40 1.94623 -0.00109 0.00000 -0.00510 -0.00476 1.94147 A41 1.91084 -0.00121 0.00000 -0.00211 -0.00172 1.90912 A42 1.86212 0.00006 0.00000 -0.00410 -0.00432 1.85780 A43 1.84432 0.00152 0.00000 -0.01319 -0.01363 1.83069 A44 2.29429 -0.00070 0.00000 0.04263 0.04142 2.33570 A45 2.14341 -0.00069 0.00000 -0.02583 -0.02694 2.11647 A46 1.85015 0.00159 0.00000 -0.00566 -0.00618 1.84398 A47 2.31038 -0.00407 0.00000 -0.01127 -0.01103 2.29934 A48 2.12181 0.00259 0.00000 0.01662 0.01685 2.13866 A49 1.93827 -0.00186 0.00000 0.01737 0.01742 1.95569 D1 -1.09594 -0.00067 0.00000 0.00498 0.00443 -1.09151 D2 -2.92088 -0.00035 0.00000 -0.03737 -0.03746 -2.95833 D3 0.55924 0.00132 0.00000 -0.02246 -0.02292 0.53632 D4 1.77547 0.00089 0.00000 0.02746 0.02623 1.80170 D5 -0.04946 0.00121 0.00000 -0.01489 -0.01566 -0.06512 D6 -2.85253 0.00289 0.00000 0.00002 -0.00112 -2.85365 D7 -0.00237 -0.00115 0.00000 -0.04528 -0.04492 -0.04729 D8 2.85798 0.00167 0.00000 0.02543 0.02114 2.87912 D9 -2.89218 0.00001 0.00000 -0.02694 -0.02602 -2.91820 D10 -0.03183 0.00282 0.00000 0.04377 0.04004 0.00821 D11 -3.11731 0.00005 0.00000 0.01969 0.01973 -3.09758 D12 0.93204 0.00028 0.00000 0.03435 0.03432 0.96637 D13 -1.01936 0.00214 0.00000 0.02951 0.02970 -0.98965 D14 -1.01538 0.00030 0.00000 0.01692 0.01667 -0.99871 D15 3.03397 0.00052 0.00000 0.03159 0.03126 3.06523 D16 1.08257 0.00238 0.00000 0.02675 0.02664 1.10921 D17 1.01744 0.00309 0.00000 0.02949 0.02948 1.04692 D18 -1.21639 0.00332 0.00000 0.04416 0.04407 -1.17232 D19 3.11539 0.00518 0.00000 0.03932 0.03946 -3.12834 D20 -0.38518 -0.00161 0.00000 0.08581 0.08582 -0.29935 D21 -2.54819 -0.00117 0.00000 0.09109 0.09129 -2.45689 D22 1.70311 -0.00133 0.00000 0.09424 0.09426 1.79738 D23 1.35857 -0.00231 0.00000 0.05140 0.05120 1.40977 D24 -0.80444 -0.00187 0.00000 0.05668 0.05666 -0.74778 D25 -2.83633 -0.00203 0.00000 0.05983 0.05964 -2.77669 D26 3.08881 0.00029 0.00000 0.10402 0.10378 -3.09059 D27 0.92580 0.00073 0.00000 0.10930 0.10925 1.03505 D28 -1.10608 0.00057 0.00000 0.11245 0.11222 -0.99386 D29 1.15662 0.00059 0.00000 0.03474 0.03493 1.19154 D30 -1.73054 0.00193 0.00000 0.01099 0.00817 -1.72238 D31 2.99344 -0.00115 0.00000 0.02552 0.02627 3.01971 D32 0.10628 0.00019 0.00000 0.00177 -0.00049 0.10579 D33 -0.67176 -0.00036 0.00000 0.03168 0.03214 -0.63962 D34 2.72427 0.00098 0.00000 0.00792 0.00538 2.72965 D35 -1.03834 -0.00042 0.00000 0.02171 0.02187 -1.01647 D36 2.98826 -0.00013 0.00000 0.03872 0.03878 3.02704 D37 0.89631 -0.00059 0.00000 0.02589 0.02587 0.92219 D38 3.12035 0.00040 0.00000 0.02879 0.02868 -3.13415 D39 0.86377 0.00069 0.00000 0.04579 0.04559 0.90936 D40 -1.22818 0.00022 0.00000 0.03297 0.03268 -1.19550 D41 1.05998 -0.00038 0.00000 0.02469 0.02436 1.08433 D42 -1.19661 -0.00009 0.00000 0.04170 0.04127 -1.15534 D43 2.99463 -0.00056 0.00000 0.02888 0.02836 3.02299 D44 2.98871 -0.00142 0.00000 0.04127 0.04113 3.02984 D45 -1.26967 -0.00129 0.00000 0.04089 0.04078 -1.22889 D46 0.78205 -0.00056 0.00000 0.03414 0.03368 0.81573 D47 1.15053 0.00095 0.00000 0.06565 0.06551 1.21604 D48 -3.10785 0.00109 0.00000 0.06526 0.06516 -3.04269 D49 -1.05613 0.00181 0.00000 0.05851 0.05807 -0.99806 D50 -0.65953 -0.00069 0.00000 0.04741 0.04705 -0.61248 D51 1.36527 -0.00055 0.00000 0.04702 0.04670 1.41197 D52 -2.86619 0.00017 0.00000 0.04028 0.03960 -2.82659 D53 0.04877 -0.00012 0.00000 -0.03711 -0.03725 0.01152 D54 1.89404 0.00059 0.00000 -0.02430 -0.02481 1.86923 D55 -1.76163 0.00081 0.00000 -0.05492 -0.05469 -1.81632 D56 -1.65709 -0.00237 0.00000 -0.04512 -0.04484 -1.70193 D57 0.18818 -0.00165 0.00000 -0.03230 -0.03241 0.15577 D58 2.81570 -0.00143 0.00000 -0.06293 -0.06229 2.75341 D59 1.82106 -0.00151 0.00000 -0.02441 -0.02455 1.79651 D60 -2.61685 -0.00080 0.00000 -0.01160 -0.01212 -2.62897 D61 0.01066 -0.00057 0.00000 -0.04222 -0.04200 -0.03134 D62 1.81556 -0.00242 0.00000 0.01468 0.01476 1.83031 D63 -1.37816 0.00065 0.00000 0.09404 0.09475 -1.28342 D64 -2.92928 0.00076 0.00000 0.04693 0.04715 -2.88212 D65 0.16019 0.00382 0.00000 0.12630 0.12715 0.28734 D66 -0.09632 -0.00060 0.00000 0.02191 0.02227 -0.07405 D67 2.99314 0.00246 0.00000 0.10127 0.10226 3.09540 D68 -1.86888 -0.00049 0.00000 0.02924 0.02934 -1.83954 D69 1.31771 -0.00355 0.00000 0.03711 0.03752 1.35523 D70 0.07786 0.00183 0.00000 0.04942 0.04892 0.12679 D71 -3.01873 -0.00123 0.00000 0.05729 0.05710 -2.96163 D72 2.74841 0.00157 0.00000 0.01006 0.00954 2.75795 D73 -0.34819 -0.00148 0.00000 0.01793 0.01772 -0.33047 D74 -0.24829 0.00170 0.00000 -0.08004 -0.08007 -0.32836 D75 1.90603 0.00148 0.00000 -0.08637 -0.08645 1.81958 D76 -2.32057 0.00013 0.00000 -0.09587 -0.09571 -2.41628 D77 -2.45203 0.00145 0.00000 -0.09434 -0.09447 -2.54650 D78 -0.29771 0.00123 0.00000 -0.10067 -0.10085 -0.39856 D79 1.75888 -0.00012 0.00000 -0.11017 -0.11010 1.64877 D80 1.77742 0.00152 0.00000 -0.09829 -0.09851 1.67890 D81 -2.35145 0.00130 0.00000 -0.10461 -0.10489 -2.45634 D82 -0.29486 -0.00005 0.00000 -0.11412 -0.11415 -0.40901 D83 0.14895 0.00179 0.00000 0.01329 0.01304 0.16200 D84 -2.94616 -0.00093 0.00000 -0.06000 -0.05695 -3.00311 D85 -0.14363 -0.00201 0.00000 -0.03821 -0.03780 -0.18143 D86 2.95895 0.00043 0.00000 -0.04583 -0.04584 2.91311 Item Value Threshold Converged? Maximum Force 0.013524 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.309586 0.001800 NO RMS Displacement 0.056732 0.001200 NO Predicted change in Energy=-7.160111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672330 -1.870212 0.156342 2 6 0 -1.364125 -2.169299 0.471770 3 6 0 -2.112031 0.423368 0.280398 4 6 0 -3.056094 -0.543985 0.027936 5 1 0 -3.254914 -2.694680 -0.201196 6 1 0 -3.993334 -0.338756 -0.450661 7 6 0 -0.410546 -1.277764 -1.377479 8 1 0 0.517274 -1.625753 -0.998561 9 6 0 -0.835874 0.031568 -1.426528 10 1 0 -0.229630 0.883262 -1.211090 11 1 0 -2.347832 1.451572 0.079917 12 1 0 -1.054022 -3.195458 0.396045 13 6 0 -1.114542 0.177917 1.394427 14 1 0 -0.351741 0.943327 1.438043 15 1 0 -1.696260 0.252401 2.307444 16 6 0 -0.499391 -1.249920 1.322629 17 1 0 0.508806 -1.222450 0.937767 18 1 0 -0.435128 -1.664699 2.322170 19 6 0 -1.178333 -2.075559 -2.341763 20 6 0 -1.884079 0.111144 -2.482579 21 8 0 -2.122482 -1.190650 -2.868868 22 8 0 -1.143673 -3.223007 -2.682681 23 8 0 -2.423999 1.040826 -2.995715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378530 0.000000 3 C 2.364283 2.705163 0.000000 4 C 1.386594 2.387759 1.375050 0.000000 5 H 1.070974 2.074606 3.355643 2.171985 0.000000 6 H 2.111602 3.333843 2.157449 1.072192 2.481506 7 C 2.796295 2.263597 2.921893 3.084242 3.388469 8 H 3.401049 2.448873 3.570417 3.872064 4.000975 9 C 3.081366 2.954048 2.166952 2.715899 3.845208 10 H 3.926611 3.665682 2.445296 3.400165 4.793110 11 H 3.338472 3.772524 1.073778 2.118156 4.253614 12 H 2.105387 1.074663 3.772089 3.342769 2.334824 13 C 2.855589 2.534366 1.515352 2.481544 3.921609 14 H 3.865733 3.412776 2.170050 3.393231 4.934634 15 H 3.175758 3.056901 2.076298 2.771197 4.172285 16 C 2.542961 1.522165 2.546909 2.951492 3.464431 17 H 3.339139 2.149779 3.163802 3.741206 4.198844 18 H 3.120596 2.131111 3.367619 3.659094 3.921662 19 C 2.918000 2.821219 3.740609 3.389275 3.045903 20 C 3.392789 3.768150 2.789891 2.847016 3.867369 21 O 3.148973 3.562684 3.538790 3.111476 3.265116 22 O 3.496698 3.333086 4.797250 4.264031 3.300642 23 O 4.297822 4.842694 3.348357 3.471834 4.738540 6 7 8 9 10 6 H 0.000000 7 C 3.817997 0.000000 8 H 4.722515 1.060908 0.000000 9 C 3.325510 1.377556 2.181943 0.000000 10 H 4.029523 2.174959 2.626440 1.067393 0.000000 11 H 2.488869 3.650528 4.340723 2.563553 2.544889 12 H 4.185357 2.690167 2.622570 3.712554 4.460769 13 C 3.458142 3.209062 3.412102 2.838461 2.840652 14 H 4.297923 3.586623 3.645874 3.044906 2.652626 15 H 3.637742 4.192031 4.399644 3.838174 3.863816 16 C 4.022738 2.701713 2.561793 3.051770 3.323096 17 H 4.793529 2.491713 1.977901 2.995099 3.097886 18 H 4.701867 3.719909 3.454828 4.134084 4.360993 19 C 3.810116 1.468270 2.209434 2.322696 3.306521 20 C 2.963117 2.306862 3.314455 1.490071 2.224871 21 O 3.173883 2.272125 3.264303 2.286814 3.260709 22 O 4.628324 2.454587 2.854160 3.502131 4.456736 23 O 3.292925 3.471101 4.444137 2.450120 2.832837 11 12 13 14 15 11 H 0.000000 12 H 4.834126 0.000000 13 C 2.207065 3.518535 0.000000 14 H 2.467225 4.325332 1.081490 0.000000 15 H 2.612362 3.994201 1.085147 1.743838 0.000000 16 C 3.501303 2.225150 1.556369 2.201238 2.158546 17 H 4.005831 2.574617 2.191992 2.383570 2.985552 18 H 4.289205 2.536969 2.171991 2.755073 2.294764 19 C 4.435416 2.960612 4.363639 4.907531 5.225206 20 C 2.928857 4.461960 3.953204 4.290905 4.795785 21 O 3.965785 3.977501 4.589619 5.122388 5.390572 22 O 5.561802 3.080155 5.309420 5.913193 6.106158 23 O 3.103872 5.597050 4.661827 4.895096 5.410611 16 17 18 19 20 16 C 0.000000 17 H 1.079507 0.000000 18 H 1.084091 1.732965 0.000000 19 C 3.817121 3.785439 4.740615 0.000000 20 C 4.271940 4.382139 5.323410 2.302081 0.000000 21 O 4.495173 4.627651 5.478937 1.397255 1.378667 22 O 4.511173 4.454274 5.289508 1.197524 3.421228 23 O 5.253544 5.403336 6.289306 3.419239 1.191273 21 22 23 21 O 0.000000 22 O 2.263450 0.000000 23 O 2.255325 4.462902 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 0.875765 -0.654808 1.454544 2 6 0 1.299772 -1.347749 0.340813 3 6 0 1.263235 1.356328 0.273430 4 6 0 0.826730 0.730418 1.417310 5 1 0 0.386232 -1.246890 2.200722 6 1 0 0.271971 1.231938 2.185629 7 6 0 -0.350933 -0.682982 -1.058161 8 1 0 0.091331 -1.312302 -1.788834 9 6 0 -0.327286 0.694263 -1.040950 10 1 0 0.026458 1.312920 -1.835592 11 1 0 1.131793 2.417302 0.173147 12 1 0 1.165717 -2.414001 0.334802 13 6 0 2.450067 0.764036 -0.459312 14 1 0 2.642485 1.263020 -1.399317 15 1 0 3.299400 0.959317 0.187251 16 6 0 2.316212 -0.776284 -0.637585 17 1 0 2.044184 -1.030486 -1.650856 18 1 0 3.275772 -1.244864 -0.450690 19 6 0 -1.458562 -1.161422 -0.221458 20 6 0 -1.476916 1.140524 -0.204580 21 8 0 -2.001242 -0.007623 0.350002 22 8 0 -1.895250 -2.246559 0.035142 23 8 0 -1.958988 2.215445 -0.027715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460954 0.8781381 0.6640323 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 823.3306276409 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= 3.09D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.017656 0.000683 -0.008319 Ang= -2.24 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) = -605.604317213 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014420834 -0.010093301 0.004083565 2 6 0.003323345 0.005127449 -0.004061346 3 6 -0.001949121 0.007402953 -0.006506946 4 6 -0.006158353 -0.009389926 -0.001431434 5 1 -0.008990938 0.005501705 -0.001314623 6 1 0.001495036 0.006228378 -0.000097799 7 6 0.001026012 -0.005857035 0.007305218 8 1 0.002760847 -0.000537425 -0.003824053 9 6 0.001545778 0.001304498 0.000522739 10 1 -0.001429449 0.000512584 0.001666377 11 1 -0.001032262 0.000035177 -0.001447316 12 1 0.002615573 0.001180858 -0.000824303 13 6 -0.000482869 -0.005542894 0.002066147 14 1 0.000585017 -0.000846126 -0.002848676 15 1 0.001953546 0.000649166 0.001829655 16 6 -0.002438447 0.001186933 0.002805792 17 1 0.000794593 0.000046502 0.003168108 18 1 -0.002013572 0.000555487 0.001161333 19 6 -0.008202525 -0.005366210 -0.004097012 20 6 0.009137480 0.001614841 -0.001882247 21 8 -0.008056578 -0.006177647 -0.005950774 22 8 0.003976170 0.010005582 0.005416497 23 8 -0.002880119 0.002458452 0.004261098 ------------------------------------------------------------------- Cartesian Forces: Max 0.014420834 RMS 0.004660072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011014105 RMS 0.002338433 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15639 -0.01017 -0.00253 0.00953 0.01045 Eigenvalues --- 0.01266 0.01754 0.01841 0.02163 0.02368 Eigenvalues --- 0.02686 0.02990 0.03151 0.03508 0.03708 Eigenvalues --- 0.04191 0.04385 0.04823 0.05195 0.05306 Eigenvalues --- 0.05390 0.05798 0.06182 0.06891 0.07651 Eigenvalues --- 0.08313 0.08779 0.09148 0.09682 0.10432 Eigenvalues --- 0.10901 0.12070 0.13212 0.13721 0.14728 Eigenvalues --- 0.15648 0.16731 0.21184 0.22351 0.23823 Eigenvalues --- 0.25611 0.27801 0.28270 0.28847 0.29294 Eigenvalues --- 0.29466 0.29632 0.29739 0.29845 0.29903 Eigenvalues --- 0.30029 0.30200 0.32773 0.33920 0.34883 Eigenvalues --- 0.36677 0.40687 0.42094 0.42526 0.53610 Eigenvalues --- 0.70631 0.75014 0.82516 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 0.55818 0.49474 0.22244 -0.14723 -0.14577 D33 R1 D46 R13 D20 1 0.14060 -0.13546 -0.13456 -0.12425 0.12162 RFO step: Lambda0=9.930954159D-05 Lambda=-1.20263181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.09192158 RMS(Int)= 0.00352746 Iteration 2 RMS(Cart)= 0.00490963 RMS(Int)= 0.00127198 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00127197 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60505 0.00038 0.00000 -0.00827 -0.00838 2.59667 R2 2.62028 0.00162 0.00000 0.01567 0.01587 2.63615 R3 2.02385 0.00109 0.00000 -0.00037 -0.00037 2.02348 R4 4.27758 -0.00097 0.00000 -0.06787 -0.06816 4.20942 R5 2.03082 -0.00031 0.00000 -0.00129 -0.00129 2.02953 R6 2.87647 0.00108 0.00000 -0.00338 -0.00348 2.87299 R7 2.59847 -0.00003 0.00000 0.00353 0.00390 2.60237 R8 4.09495 -0.00302 0.00000 0.08748 0.08733 4.18228 R9 2.02915 0.00053 0.00000 -0.00133 -0.00133 2.02782 R10 2.86360 0.00399 0.00000 0.00542 0.00605 2.86964 R11 2.02615 -0.00007 0.00000 -0.00250 -0.00250 2.02365 R12 2.00482 0.00122 0.00000 0.00396 0.00396 2.00878 R13 2.60320 0.00009 0.00000 -0.02417 -0.02547 2.57774 R14 2.77463 0.00250 0.00000 0.02249 0.02250 2.79712 R15 2.01708 -0.00007 0.00000 -0.00449 -0.00449 2.01259 R16 2.81583 -0.00065 0.00000 -0.03303 -0.03338 2.78245 R17 2.04372 -0.00030 0.00000 -0.00020 -0.00020 2.04352 R18 2.05063 0.00054 0.00000 0.00019 0.00019 2.05082 R19 2.94111 -0.00207 0.00000 0.00259 0.00297 2.94408 R20 2.03997 -0.00039 0.00000 0.00102 0.00102 2.04100 R21 2.04863 0.00074 0.00000 0.00015 0.00015 2.04878 R22 2.64043 0.00320 0.00000 -0.01624 -0.01572 2.62471 R23 2.26299 -0.01101 0.00000 0.00015 0.00015 2.26314 R24 2.60530 0.00740 0.00000 0.09430 0.09464 2.69994 R25 2.25118 0.00139 0.00000 0.00100 0.00100 2.25218 A1 2.08444 0.00103 0.00000 0.00397 0.00331 2.08774 A2 2.01041 0.00980 0.00000 0.12510 0.12494 2.13535 A3 2.15897 -0.01075 0.00000 -0.13434 -0.13375 2.02523 A4 1.69854 -0.00196 0.00000 -0.02448 -0.02512 1.67342 A5 2.05430 0.00048 0.00000 0.00804 0.00765 2.06195 A6 2.13646 -0.00091 0.00000 -0.00917 -0.00886 2.12759 A7 1.76905 -0.00057 0.00000 0.00816 0.01051 1.77956 A8 1.55025 0.00319 0.00000 0.05846 0.05655 1.60680 A9 2.04002 0.00018 0.00000 -0.01351 -0.01418 2.02584 A10 1.70370 -0.00074 0.00000 -0.00252 -0.00401 1.69969 A11 2.08128 0.00031 0.00000 0.00232 0.00187 2.08315 A12 2.06345 -0.00212 0.00000 0.00250 0.00223 2.06567 A13 1.72682 -0.00004 0.00000 0.01147 0.01367 1.74049 A14 1.73366 0.00111 0.00000 -0.05164 -0.05253 1.68114 A15 2.02296 0.00164 0.00000 0.01629 0.01615 2.03911 A16 2.05540 -0.00047 0.00000 0.00183 0.00190 2.05729 A17 2.05595 0.00633 0.00000 0.05562 0.05505 2.11100 A18 2.15011 -0.00596 0.00000 -0.06043 -0.06018 2.08993 A19 1.51822 0.00124 0.00000 0.02020 0.02238 1.54059 A20 1.84769 0.00002 0.00000 0.00521 -0.00050 1.84719 A21 1.67321 -0.00037 0.00000 0.01875 0.02174 1.69495 A22 2.20745 -0.00019 0.00000 -0.01098 -0.01068 2.19677 A23 2.11024 0.00135 0.00000 -0.00628 -0.00711 2.10314 A24 1.90880 -0.00145 0.00000 0.00111 0.00076 1.90957 A25 1.90248 0.00103 0.00000 0.00867 0.00302 1.90550 A26 1.60203 -0.00005 0.00000 0.00787 0.00995 1.61198 A27 1.70554 -0.00236 0.00000 -0.07386 -0.07134 1.63420 A28 2.18444 0.00010 0.00000 0.01583 0.01615 2.20060 A29 1.86836 0.00077 0.00000 0.00599 0.00532 1.87367 A30 2.09437 -0.00025 0.00000 0.00548 0.00471 2.09907 A31 1.95983 -0.00076 0.00000 -0.01167 -0.01146 1.94837 A32 1.82819 0.00031 0.00000 0.01265 0.01277 1.84095 A33 1.95504 0.00189 0.00000 0.00370 0.00309 1.95813 A34 1.87087 0.00045 0.00000 -0.00050 -0.00054 1.87033 A35 1.95236 -0.00146 0.00000 -0.00623 -0.00673 1.94563 A36 1.88985 -0.00036 0.00000 0.00380 0.00455 1.89440 A37 1.93410 -0.00053 0.00000 0.00899 0.00906 1.94316 A38 1.92480 0.00077 0.00000 0.00011 0.00014 1.92494 A39 1.89438 0.00084 0.00000 -0.00630 -0.00638 1.88800 A40 1.94147 -0.00116 0.00000 -0.00507 -0.00612 1.93535 A41 1.90912 0.00043 0.00000 0.00442 0.00547 1.91458 A42 1.85780 -0.00028 0.00000 -0.00267 -0.00267 1.85513 A43 1.83069 0.00415 0.00000 0.02395 0.02356 1.85425 A44 2.33570 -0.00748 0.00000 -0.02871 -0.02850 2.30720 A45 2.11647 0.00333 0.00000 0.00460 0.00474 2.12121 A46 1.84398 0.00316 0.00000 0.01349 0.01242 1.85640 A47 2.29934 -0.00429 0.00000 -0.00629 -0.00584 2.29351 A48 2.13866 0.00127 0.00000 -0.00759 -0.00698 2.13168 A49 1.95569 -0.00672 0.00000 -0.04737 -0.04691 1.90878 D1 -1.09151 -0.00058 0.00000 -0.03007 -0.02708 -1.11859 D2 -2.95833 0.00109 0.00000 -0.02756 -0.02669 -2.98503 D3 0.53632 0.00182 0.00000 0.02259 0.02282 0.55914 D4 1.80170 -0.00184 0.00000 -0.07141 -0.07054 1.73116 D5 -0.06512 -0.00016 0.00000 -0.06891 -0.07016 -0.13528 D6 -2.85365 0.00057 0.00000 -0.01876 -0.02064 -2.87429 D7 -0.04729 0.00060 0.00000 -0.02976 -0.02949 -0.07679 D8 2.87912 -0.00068 0.00000 -0.05212 -0.05314 2.82597 D9 -2.91820 -0.00129 0.00000 -0.02571 -0.02624 -2.94444 D10 0.00821 -0.00257 0.00000 -0.04807 -0.04989 -0.04168 D11 -3.09758 0.00105 0.00000 0.14867 0.14852 -2.94906 D12 0.96637 0.00085 0.00000 0.15303 0.15258 1.11894 D13 -0.98965 0.00252 0.00000 0.14414 0.14420 -0.84546 D14 -0.99871 0.00081 0.00000 0.15179 0.15155 -0.84716 D15 3.06523 0.00061 0.00000 0.15615 0.15560 -3.06235 D16 1.10921 0.00227 0.00000 0.14725 0.14722 1.25644 D17 1.04692 0.00164 0.00000 0.15120 0.15152 1.19845 D18 -1.17232 0.00144 0.00000 0.15556 0.15558 -1.01674 D19 -3.12834 0.00310 0.00000 0.14667 0.14720 -2.98114 D20 -0.29935 -0.00218 0.00000 -0.01797 -0.01845 -0.31781 D21 -2.45689 -0.00087 0.00000 -0.01784 -0.01706 -2.47396 D22 1.79738 -0.00144 0.00000 -0.01106 -0.01027 1.78710 D23 1.40977 -0.00253 0.00000 -0.01034 -0.01312 1.39665 D24 -0.74778 -0.00121 0.00000 -0.01021 -0.01172 -0.75950 D25 -2.77669 -0.00179 0.00000 -0.00342 -0.00494 -2.78163 D26 -3.09059 -0.00151 0.00000 0.02771 0.02598 -3.06461 D27 1.03505 -0.00020 0.00000 0.02784 0.02737 1.06242 D28 -0.99386 -0.00078 0.00000 0.03463 0.03416 -0.95970 D29 1.19154 -0.00027 0.00000 -0.02807 -0.03057 1.16097 D30 -1.72238 -0.00059 0.00000 -0.02031 -0.02240 -1.74478 D31 3.01971 -0.00068 0.00000 -0.01540 -0.01634 3.00337 D32 0.10579 -0.00100 0.00000 -0.00765 -0.00817 0.09762 D33 -0.63962 -0.00054 0.00000 0.03311 0.03239 -0.60723 D34 2.72965 -0.00085 0.00000 0.04086 0.04056 2.77021 D35 -1.01647 0.00059 0.00000 0.15711 0.15668 -0.85978 D36 3.02704 0.00019 0.00000 0.13330 0.13308 -3.12306 D37 0.92219 0.00072 0.00000 0.13495 0.13416 1.05634 D38 -3.13415 0.00047 0.00000 0.15246 0.15234 -2.98182 D39 0.90936 0.00007 0.00000 0.12865 0.12873 1.03809 D40 -1.19550 0.00060 0.00000 0.13030 0.12981 -1.06569 D41 1.08433 -0.00154 0.00000 0.14607 0.14588 1.23021 D42 -1.15534 -0.00195 0.00000 0.12226 0.12228 -1.03307 D43 3.02299 -0.00141 0.00000 0.12391 0.12335 -3.13685 D44 3.02984 -0.00062 0.00000 -0.04481 -0.04536 2.98448 D45 -1.22889 -0.00028 0.00000 -0.04376 -0.04429 -1.27318 D46 0.81573 0.00043 0.00000 -0.02992 -0.02959 0.78614 D47 1.21604 0.00023 0.00000 -0.01194 -0.01060 1.20544 D48 -3.04269 0.00057 0.00000 -0.01089 -0.00953 -3.05222 D49 -0.99806 0.00128 0.00000 0.00296 0.00516 -0.99290 D50 -0.61248 -0.00082 0.00000 -0.00182 -0.00190 -0.61438 D51 1.41197 -0.00048 0.00000 -0.00077 -0.00083 1.41115 D52 -2.82659 0.00023 0.00000 0.01308 0.01387 -2.81272 D53 0.01152 -0.00116 0.00000 -0.16757 -0.16785 -0.15633 D54 1.86923 -0.00032 0.00000 -0.14074 -0.14228 1.72695 D55 -1.81632 0.00076 0.00000 -0.09000 -0.09073 -1.90705 D56 -1.70193 -0.00272 0.00000 -0.19370 -0.19231 -1.89424 D57 0.15577 -0.00188 0.00000 -0.16687 -0.16674 -0.01097 D58 2.75341 -0.00079 0.00000 -0.11613 -0.11519 2.63822 D59 1.79651 -0.00209 0.00000 -0.14393 -0.14335 1.65316 D60 -2.62897 -0.00125 0.00000 -0.11710 -0.11778 -2.74675 D61 -0.03134 -0.00017 0.00000 -0.06636 -0.06623 -0.09757 D62 1.83031 -0.00093 0.00000 0.06209 0.05808 1.88840 D63 -1.28342 -0.00115 0.00000 0.06897 0.06548 -1.21793 D64 -2.88212 0.00043 0.00000 0.09630 0.09634 -2.78579 D65 0.28734 0.00021 0.00000 0.10318 0.10374 0.39107 D66 -0.07405 -0.00047 0.00000 0.04853 0.04946 -0.02459 D67 3.09540 -0.00069 0.00000 0.05541 0.05686 -3.13092 D68 -1.83954 0.00026 0.00000 0.07305 0.07696 -1.76258 D69 1.35523 -0.00274 0.00000 0.08168 0.08501 1.44024 D70 0.12679 0.00067 0.00000 0.05535 0.05473 0.18151 D71 -2.96163 -0.00234 0.00000 0.06398 0.06278 -2.89885 D72 2.75795 0.00179 0.00000 0.10679 0.10694 2.86489 D73 -0.33047 -0.00122 0.00000 0.11543 0.11500 -0.21548 D74 -0.32836 0.00094 0.00000 0.01891 0.01906 -0.30930 D75 1.81958 0.00073 0.00000 0.02187 0.02134 1.84091 D76 -2.41628 -0.00004 0.00000 0.01830 0.01777 -2.39850 D77 -2.54650 0.00162 0.00000 0.03670 0.03736 -2.50913 D78 -0.39856 0.00141 0.00000 0.03966 0.03963 -0.35892 D79 1.64877 0.00064 0.00000 0.03610 0.03607 1.68484 D80 1.67890 0.00215 0.00000 0.03858 0.03912 1.71803 D81 -2.45634 0.00194 0.00000 0.04154 0.04140 -2.41495 D82 -0.40901 0.00117 0.00000 0.03797 0.03784 -0.37118 D83 0.16200 0.00006 0.00000 -0.01940 -0.02049 0.14151 D84 -3.00311 0.00003 0.00000 -0.02592 -0.02762 -3.03074 D85 -0.18143 -0.00016 0.00000 -0.02036 -0.01897 -0.20040 D86 2.91311 0.00228 0.00000 -0.02803 -0.02614 2.88697 Item Value Threshold Converged? Maximum Force 0.011014 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.481332 0.001800 NO RMS Displacement 0.091633 0.001200 NO Predicted change in Energy=-9.264041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595364 -1.947020 0.160401 2 6 0 -1.278030 -2.170631 0.480985 3 6 0 -2.174598 0.387738 0.263519 4 6 0 -3.053528 -0.639190 0.000178 5 1 0 -3.229596 -2.717988 -0.226804 6 1 0 -3.968566 -0.435712 -0.517571 7 6 0 -0.438734 -1.329964 -1.403359 8 1 0 0.503655 -1.736941 -1.127234 9 6 0 -0.769596 -0.006622 -1.400377 10 1 0 -0.134106 0.798203 -1.112845 11 1 0 -2.457118 1.395602 0.027126 12 1 0 -0.914869 -3.181017 0.455089 13 6 0 -1.164614 0.203501 1.382441 14 1 0 -0.433419 1.000116 1.394661 15 1 0 -1.735001 0.278223 2.302677 16 6 0 -0.482349 -1.196289 1.334757 17 1 0 0.530827 -1.118572 0.968780 18 1 0 -0.413230 -1.603459 2.337183 19 6 0 -1.325738 -2.056670 -2.339329 20 6 0 -1.795461 0.191921 -2.437761 21 8 0 -2.204128 -1.112148 -2.854547 22 8 0 -1.398383 -3.212251 -2.645285 23 8 0 -2.222334 1.182360 -2.944916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374098 0.000000 3 C 2.374609 2.719628 0.000000 4 C 1.394992 2.393508 1.377116 0.000000 5 H 1.070780 2.146900 3.316470 2.098552 0.000000 6 H 2.151600 3.353512 2.122850 1.070869 2.416486 7 C 2.734438 2.227530 2.956721 3.047004 3.331636 8 H 3.362448 2.439028 3.690731 3.889688 3.963634 9 C 3.087815 2.912209 2.213165 2.752826 3.844526 10 H 3.900665 3.558487 2.495289 3.439178 4.767675 11 H 3.348133 3.783418 1.073075 2.120569 4.193188 12 H 2.105624 1.073981 3.789409 3.352863 2.457099 13 C 2.857475 2.542044 1.518551 2.487725 3.922871 14 H 3.857850 3.406142 2.164761 3.390705 4.926667 15 H 3.206443 3.086142 2.088876 2.807430 4.196352 16 C 2.531312 1.520321 2.553507 2.949987 3.507337 17 H 3.333597 2.148659 3.175796 3.743741 4.257738 18 H 3.101309 2.124860 3.371552 3.655486 3.968390 19 C 2.805819 2.823019 3.670219 3.235398 2.919722 20 C 3.459098 3.790576 2.734776 2.866536 3.925894 21 O 3.152775 3.619921 3.460183 3.015730 3.245819 22 O 3.302339 3.297427 4.692928 4.044580 3.073546 23 O 4.424383 4.885802 3.305716 3.561252 4.859571 6 7 8 9 10 6 H 0.000000 7 C 3.747535 0.000000 8 H 4.697409 1.063002 0.000000 9 C 3.346173 1.364079 2.165590 0.000000 10 H 4.071852 2.169398 2.614173 1.065019 0.000000 11 H 2.436161 3.680878 4.462236 2.617580 2.655711 12 H 4.219932 2.665882 2.569302 3.679761 4.347665 13 C 3.446851 3.261763 3.584259 2.818558 2.764429 14 H 4.267961 3.641183 3.837909 2.989778 2.533366 15 H 3.667740 4.242791 4.564730 3.837415 3.807760 16 C 4.020362 2.741724 2.706642 2.996461 3.176480 17 H 4.787491 2.571338 2.185497 2.922403 2.906772 18 H 4.706768 3.750613 3.586179 4.079980 4.212906 19 C 3.595948 1.480174 2.217674 2.322416 3.327844 20 C 2.967059 2.286226 3.274741 1.472408 2.209769 21 O 3.005372 2.295650 3.272013 2.322646 3.311791 22 O 4.340758 2.450778 2.845833 3.495887 4.475546 23 O 3.399925 3.445200 4.388315 2.430993 2.804418 11 12 13 14 15 11 H 0.000000 12 H 4.848414 0.000000 13 C 2.220033 3.518141 0.000000 14 H 2.474251 4.312361 1.081383 0.000000 15 H 2.635929 4.006562 1.085246 1.743485 0.000000 16 C 3.511055 2.213602 1.557938 2.197766 2.163375 17 H 4.016914 2.570524 2.189409 2.366428 2.977296 18 H 4.302116 2.506513 2.177433 2.768999 2.299782 19 C 4.335701 3.040023 4.357281 4.907428 5.212239 20 C 2.821755 4.529981 3.871956 4.146781 4.741609 21 O 3.828427 4.110487 4.556708 5.064863 5.361919 22 O 5.430931 3.138006 5.286264 5.915771 6.064574 23 O 2.988918 5.684062 4.561026 4.697378 5.347167 16 17 18 19 20 16 C 0.000000 17 H 1.080048 0.000000 18 H 1.084168 1.731729 0.000000 19 C 3.866584 3.907742 4.786212 0.000000 20 C 4.228863 4.328225 5.285266 2.299237 0.000000 21 O 4.530108 4.700836 5.513870 1.388936 1.428746 22 O 4.554554 4.600741 5.327638 1.197604 3.433530 23 O 5.196261 5.309539 6.239729 3.414958 1.191804 21 22 23 21 O 0.000000 22 O 2.259082 0.000000 23 O 2.296359 4.481215 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 0.882807 -0.869287 1.329253 2 6 0 1.351831 -1.363170 0.135837 3 6 0 1.179844 1.328900 0.481602 4 6 0 0.746333 0.508568 1.499233 5 1 0 0.372909 -1.483679 2.042763 6 1 0 0.131288 0.909060 2.279033 7 6 0 -0.357685 -0.642424 -1.097033 8 1 0 0.009132 -1.239223 -1.896564 9 6 0 -0.315642 0.719443 -1.031734 10 1 0 0.097776 1.370207 -1.766483 11 1 0 0.971702 2.380536 0.528792 12 1 0 1.310202 -2.424281 -0.024623 13 6 0 2.403269 0.907285 -0.313048 14 1 0 2.555563 1.540443 -1.176361 15 1 0 3.247548 1.062582 0.350906 16 6 0 2.356369 -0.598237 -0.711014 17 1 0 2.125743 -0.712251 -1.759974 18 1 0 3.332881 -1.045686 -0.563930 19 6 0 -1.439991 -1.143739 -0.220556 20 6 0 -1.459444 1.155404 -0.213420 21 8 0 -2.002811 -0.025096 0.380287 22 8 0 -1.822433 -2.249994 0.032808 23 8 0 -1.954867 2.228319 -0.059129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2421671 0.8905529 0.6707988 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 824.5077935562 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 -0.034917 0.004139 -0.009747 Ang= -4.18 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) = -605.605785600 A.U. after 16 cycles NFock= 16 Conv=0.55D-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 -0.008920331 0.007266075 -0.003247680 2 6 -0.002512155 -0.002673231 -0.001559954 3 6 -0.003109668 -0.003197004 -0.001022310 4 6 0.009011492 0.007182834 0.004794118 5 1 0.004890800 -0.007100510 0.002487046 6 1 -0.001406193 -0.002605602 0.000520972 7 6 0.005585936 -0.013171251 0.007260558 8 1 0.000990764 -0.002415474 0.000642145 9 6 -0.002604632 0.003823504 -0.005646665 10 1 -0.000330265 0.001077830 0.000204393 11 1 0.000519853 0.000663212 -0.001340140 12 1 0.001981828 0.000383274 -0.002795165 13 6 -0.000591712 -0.003218238 0.001566517 14 1 0.000728113 -0.000743799 -0.001582745 15 1 0.001152664 0.000528858 0.001106208 16 6 -0.002268054 0.003014203 -0.000147741 17 1 0.001323409 -0.000375357 0.000476164 18 1 -0.002193382 0.001026153 0.000991280 19 6 -0.006543754 -0.008313480 -0.005057267 20 6 -0.003857510 -0.005222508 -0.013692344 21 8 0.006422696 0.019830533 0.008009379 22 8 0.005479822 0.008168143 0.003870366 23 8 -0.003749721 -0.003928166 0.004162865 ------------------------------------------------------------------- Cartesian Forces: Max 0.019830533 RMS 0.005144086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015680602 RMS 0.002430573 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 --- -0.15596 -0.00776 0.00155 0.00946 0.01075 Eigenvalues --- 0.01270 0.01772 0.01843 0.02290 0.02405 Eigenvalues --- 0.02682 0.02924 0.03148 0.03469 0.03698 Eigenvalues --- 0.04156 0.04390 0.04778 0.05206 0.05303 Eigenvalues --- 0.05416 0.05778 0.06327 0.06907 0.07845 Eigenvalues --- 0.08329 0.08785 0.09123 0.09683 0.10439 Eigenvalues --- 0.10959 0.12756 0.13432 0.13726 0.14794 Eigenvalues --- 0.15666 0.16748 0.21396 0.22390 0.24033 Eigenvalues --- 0.25624 0.27839 0.28281 0.28866 0.29308 Eigenvalues --- 0.29465 0.29637 0.29741 0.29851 0.29905 Eigenvalues --- 0.30046 0.30197 0.32678 0.33879 0.34929 Eigenvalues --- 0.36713 0.40909 0.42166 0.42611 0.53449 Eigenvalues --- 0.70696 0.75060 0.82480 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D6 1 0.56062 0.49215 0.22308 -0.14693 -0.14519 D33 D46 R1 R13 D20 1 0.14052 -0.13509 -0.13196 -0.12306 0.12078 RFO step: Lambda0=1.648142014D-04 Lambda=-1.13115329D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.05971771 RMS(Int)= 0.00230139 Iteration 2 RMS(Cart)= 0.00266548 RMS(Int)= 0.00058450 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00058448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59667 -0.00081 0.00000 -0.00874 -0.00907 2.58760 R2 2.63615 0.00008 0.00000 0.00463 0.00370 2.63986 R3 2.02348 0.00132 0.00000 0.00810 0.00810 2.03158 R4 4.20942 -0.00092 0.00000 -0.08165 -0.08079 4.12863 R5 2.02953 0.00038 0.00000 0.00109 0.00109 2.03063 R6 2.87299 0.00074 0.00000 0.00248 0.00262 2.87561 R7 2.60237 -0.00417 0.00000 -0.01563 -0.01618 2.58619 R8 4.18228 0.00081 0.00000 0.14163 0.14137 4.32364 R9 2.02782 0.00078 0.00000 0.00107 0.00107 2.02889 R10 2.86964 0.00077 0.00000 -0.00452 -0.00474 2.86490 R11 2.02365 0.00045 0.00000 0.00676 0.00676 2.03041 R12 2.00878 0.00197 0.00000 0.00960 0.00960 2.01838 R13 2.57774 0.00846 0.00000 0.02611 0.02682 2.60456 R14 2.79712 -0.00274 0.00000 0.00402 0.00429 2.80142 R15 2.01259 0.00067 0.00000 0.00064 0.00064 2.01323 R16 2.78245 0.00340 0.00000 0.01075 0.01030 2.79275 R17 2.04352 -0.00007 0.00000 0.00033 0.00033 2.04385 R18 2.05082 0.00037 0.00000 -0.00212 -0.00212 2.04870 R19 2.94408 -0.00268 0.00000 -0.00397 -0.00398 2.94010 R20 2.04100 0.00105 0.00000 0.00571 0.00571 2.04670 R21 2.04878 0.00039 0.00000 0.00236 0.00236 2.05114 R22 2.62471 0.00404 0.00000 -0.00914 -0.00871 2.61600 R23 2.26314 -0.00920 0.00000 -0.00465 -0.00465 2.25849 R24 2.69994 -0.01568 0.00000 -0.06947 -0.06944 2.63050 R25 2.25218 -0.00369 0.00000 -0.00444 -0.00444 2.24775 A1 2.08774 -0.00068 0.00000 -0.02375 -0.02406 2.06368 A2 2.13535 -0.00788 0.00000 -0.09759 -0.09729 2.03806 A3 2.02523 0.00860 0.00000 0.12153 0.12168 2.14690 A4 1.67342 0.00180 0.00000 0.04008 0.04055 1.71397 A5 2.06195 0.00028 0.00000 0.01925 0.01941 2.08136 A6 2.12759 -0.00148 0.00000 -0.00121 -0.00149 2.12610 A7 1.77956 -0.00131 0.00000 -0.04449 -0.04432 1.73523 A8 1.60680 -0.00043 0.00000 0.00282 0.00166 1.60846 A9 2.02584 0.00111 0.00000 -0.01863 -0.01851 2.00732 A10 1.69969 0.00156 0.00000 0.03531 0.03563 1.73532 A11 2.08315 0.00051 0.00000 -0.00735 -0.00799 2.07516 A12 2.06567 -0.00138 0.00000 0.02076 0.02125 2.08692 A13 1.74049 -0.00138 0.00000 -0.01009 -0.00925 1.73124 A14 1.68114 -0.00013 0.00000 -0.06635 -0.06756 1.61358 A15 2.03911 0.00082 0.00000 0.00502 0.00436 2.04347 A16 2.05729 0.00191 0.00000 0.02069 0.02008 2.07737 A17 2.11100 -0.00364 0.00000 -0.02392 -0.02368 2.08732 A18 2.08993 0.00172 0.00000 -0.00071 -0.00050 2.08942 A19 1.54059 -0.00024 0.00000 -0.03334 -0.03344 1.50715 A20 1.84719 -0.00007 0.00000 0.04268 0.04250 1.88969 A21 1.69495 0.00182 0.00000 0.03894 0.03925 1.73420 A22 2.19677 0.00227 0.00000 0.01851 0.01802 2.21479 A23 2.10314 0.00165 0.00000 -0.01770 -0.01736 2.08578 A24 1.90957 -0.00433 0.00000 -0.01880 -0.01966 1.88990 A25 1.90550 -0.00176 0.00000 -0.06239 -0.06278 1.84272 A26 1.61198 -0.00033 0.00000 -0.01291 -0.01294 1.59904 A27 1.63420 0.00018 0.00000 0.01549 0.01584 1.65003 A28 2.20060 0.00038 0.00000 0.00964 0.00748 2.20807 A29 1.87367 0.00159 0.00000 0.00940 0.00953 1.88320 A30 2.09907 -0.00109 0.00000 0.01259 0.01229 2.11137 A31 1.94837 -0.00017 0.00000 -0.01110 -0.01020 1.93818 A32 1.84095 0.00065 0.00000 0.02225 0.02280 1.86375 A33 1.95813 0.00027 0.00000 -0.00729 -0.00980 1.94833 A34 1.87033 0.00016 0.00000 -0.00119 -0.00151 1.86883 A35 1.94563 -0.00035 0.00000 -0.00241 -0.00233 1.94330 A36 1.89440 -0.00051 0.00000 0.00183 0.00304 1.89744 A37 1.94316 0.00075 0.00000 0.01986 0.01832 1.96147 A38 1.92494 -0.00044 0.00000 -0.00585 -0.00571 1.91923 A39 1.88800 0.00043 0.00000 -0.01440 -0.01376 1.87424 A40 1.93535 0.00016 0.00000 0.00879 0.00884 1.94419 A41 1.91458 -0.00141 0.00000 -0.01720 -0.01629 1.89830 A42 1.85513 0.00048 0.00000 0.00733 0.00709 1.86223 A43 1.85425 -0.00168 0.00000 -0.01475 -0.01438 1.83988 A44 2.30720 -0.00462 0.00000 -0.02424 -0.02481 2.28239 A45 2.12121 0.00630 0.00000 0.04025 0.03967 2.16089 A46 1.85640 -0.00242 0.00000 -0.01598 -0.01642 1.83998 A47 2.29351 0.00356 0.00000 0.01837 0.01847 2.31198 A48 2.13168 -0.00102 0.00000 -0.00118 -0.00108 2.13060 A49 1.90878 0.00698 0.00000 0.04283 0.04328 1.95206 D1 -1.11859 -0.00007 0.00000 -0.01569 -0.01503 -1.13362 D2 -2.98503 0.00031 0.00000 0.00731 0.00690 -2.97813 D3 0.55914 0.00031 0.00000 0.01300 0.01265 0.57179 D4 1.73116 0.00155 0.00000 0.00530 0.00614 1.73730 D5 -0.13528 0.00194 0.00000 0.02830 0.02807 -0.10721 D6 -2.87429 0.00193 0.00000 0.03400 0.03383 -2.84047 D7 -0.07679 0.00034 0.00000 0.01991 0.01988 -0.05690 D8 2.82597 0.00056 0.00000 0.00148 0.00138 2.82735 D9 -2.94444 0.00140 0.00000 0.03433 0.03460 -2.90984 D10 -0.04168 0.00162 0.00000 0.01590 0.01609 -0.02558 D11 -2.94906 0.00024 0.00000 0.04828 0.04873 -2.90032 D12 1.11894 -0.00206 0.00000 0.03236 0.03388 1.15282 D13 -0.84546 0.00194 0.00000 0.02769 0.02764 -0.81782 D14 -0.84716 0.00076 0.00000 0.06993 0.06964 -0.77752 D15 -3.06235 -0.00154 0.00000 0.05401 0.05479 -3.00756 D16 1.25644 0.00246 0.00000 0.04935 0.04855 1.30498 D17 1.19845 0.00160 0.00000 0.04477 0.04501 1.24346 D18 -1.01674 -0.00070 0.00000 0.02885 0.03016 -0.98658 D19 -2.98114 0.00330 0.00000 0.02418 0.02392 -2.95722 D20 -0.31781 -0.00056 0.00000 -0.08126 -0.08188 -0.39969 D21 -2.47396 -0.00098 0.00000 -0.10231 -0.10222 -2.57617 D22 1.78710 -0.00156 0.00000 -0.09969 -0.09989 1.68722 D23 1.39665 0.00111 0.00000 -0.03213 -0.03295 1.36371 D24 -0.75950 0.00069 0.00000 -0.05318 -0.05328 -0.81278 D25 -2.78163 0.00010 0.00000 -0.05057 -0.05095 -2.83257 D26 -3.06461 -0.00040 0.00000 -0.08377 -0.08440 3.13417 D27 1.06242 -0.00082 0.00000 -0.10482 -0.10473 0.95769 D28 -0.95970 -0.00141 0.00000 -0.10220 -0.10241 -1.06211 D29 1.16097 -0.00016 0.00000 -0.04556 -0.04643 1.11454 D30 -1.74478 0.00038 0.00000 -0.02402 -0.02463 -1.76940 D31 3.00337 -0.00068 0.00000 -0.03775 -0.03776 2.96561 D32 0.09762 -0.00013 0.00000 -0.01621 -0.01596 0.08167 D33 -0.60723 -0.00058 0.00000 0.00617 0.00641 -0.60082 D34 2.77021 -0.00003 0.00000 0.02771 0.02822 2.79842 D35 -0.85978 -0.00006 0.00000 0.04941 0.04941 -0.81038 D36 -3.12306 0.00028 0.00000 0.06630 0.06569 -3.05737 D37 1.05634 0.00138 0.00000 0.05358 0.05335 1.10970 D38 -2.98182 -0.00067 0.00000 0.04978 0.05015 -2.93166 D39 1.03809 -0.00034 0.00000 0.06667 0.06644 1.10453 D40 -1.06569 0.00077 0.00000 0.05395 0.05410 -1.01159 D41 1.23021 -0.00119 0.00000 0.06377 0.06288 1.29309 D42 -1.03307 -0.00085 0.00000 0.08065 0.07917 -0.95390 D43 -3.13685 0.00026 0.00000 0.06794 0.06683 -3.07002 D44 2.98448 -0.00026 0.00000 -0.09813 -0.09866 2.88582 D45 -1.27318 0.00021 0.00000 -0.09229 -0.09252 -1.36570 D46 0.78614 0.00013 0.00000 -0.08039 -0.08021 0.70593 D47 1.20544 -0.00168 0.00000 -0.10562 -0.10483 1.10061 D48 -3.05222 -0.00121 0.00000 -0.09977 -0.09870 3.13227 D49 -0.99290 -0.00129 0.00000 -0.08788 -0.08639 -1.07929 D50 -0.61438 -0.00023 0.00000 -0.05876 -0.05868 -0.67306 D51 1.41115 0.00025 0.00000 -0.05292 -0.05255 1.35860 D52 -2.81272 0.00017 0.00000 -0.04103 -0.04024 -2.85296 D53 -0.15633 0.00134 0.00000 -0.02847 -0.02840 -0.18472 D54 1.72695 -0.00043 0.00000 -0.09523 -0.09552 1.63143 D55 -1.90705 0.00115 0.00000 -0.02598 -0.02581 -1.93286 D56 -1.89424 0.00077 0.00000 -0.02603 -0.02616 -1.92040 D57 -0.01097 -0.00099 0.00000 -0.09279 -0.09328 -0.10424 D58 2.63822 0.00059 0.00000 -0.02355 -0.02357 2.61465 D59 1.65316 0.00171 0.00000 0.02669 0.02663 1.67979 D60 -2.74675 -0.00005 0.00000 -0.04008 -0.04049 -2.78724 D61 -0.09757 0.00153 0.00000 0.02917 0.02922 -0.06835 D62 1.88840 -0.00119 0.00000 0.03529 0.03522 1.92362 D63 -1.21793 -0.00131 0.00000 -0.00851 -0.00812 -1.22606 D64 -2.78579 -0.00014 0.00000 0.01681 0.01626 -2.76952 D65 0.39107 -0.00026 0.00000 -0.02699 -0.02709 0.36398 D66 -0.02459 -0.00075 0.00000 -0.02273 -0.02226 -0.04685 D67 -3.13092 -0.00087 0.00000 -0.06653 -0.06561 3.08666 D68 -1.76258 0.00040 0.00000 0.03576 0.03570 -1.72688 D69 1.44024 -0.00194 0.00000 0.01297 0.01311 1.45336 D70 0.18151 -0.00111 0.00000 -0.02331 -0.02368 0.15783 D71 -2.89885 -0.00344 0.00000 -0.04609 -0.04627 -2.94512 D72 2.86489 0.00080 0.00000 0.04020 0.03984 2.90473 D73 -0.21548 -0.00154 0.00000 0.01741 0.01725 -0.19823 D74 -0.30930 0.00018 0.00000 0.10278 0.10302 -0.20628 D75 1.84091 0.00026 0.00000 0.11568 0.11548 1.95640 D76 -2.39850 0.00008 0.00000 0.11939 0.11938 -2.27912 D77 -2.50913 0.00047 0.00000 0.12521 0.12581 -2.38332 D78 -0.35892 0.00055 0.00000 0.13810 0.13828 -0.22065 D79 1.68484 0.00038 0.00000 0.14182 0.14218 1.82702 D80 1.71803 0.00081 0.00000 0.12694 0.12714 1.84516 D81 -2.41495 0.00089 0.00000 0.13984 0.13960 -2.27535 D82 -0.37118 0.00071 0.00000 0.14355 0.14350 -0.22768 D83 0.14151 0.00094 0.00000 0.01244 0.01238 0.15389 D84 -3.03074 0.00080 0.00000 0.04908 0.05040 -2.98034 D85 -0.20040 0.00018 0.00000 0.00542 0.00569 -0.19471 D86 2.88697 0.00246 0.00000 0.02651 0.02628 2.91324 Item Value Threshold Converged? Maximum Force 0.015681 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.280935 0.001800 NO RMS Displacement 0.060010 0.001200 NO Predicted change in Energy=-7.331472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621438 -1.981231 0.189180 2 6 0 -1.294550 -2.170444 0.469436 3 6 0 -2.228747 0.367069 0.293339 4 6 0 -3.090557 -0.671264 0.065115 5 1 0 -3.167176 -2.835189 -0.169559 6 1 0 -4.026938 -0.487503 -0.428707 7 6 0 -0.465459 -1.345481 -1.375911 8 1 0 0.455351 -1.802569 -1.086121 9 6 0 -0.744878 0.003743 -1.409878 10 1 0 -0.113359 0.790679 -1.067971 11 1 0 -2.538685 1.363587 0.041150 12 1 0 -0.883430 -3.161973 0.419143 13 6 0 -1.150598 0.226139 1.349803 14 1 0 -0.401561 0.999403 1.245996 15 1 0 -1.631547 0.375636 2.309838 16 6 0 -0.508400 -1.190807 1.328432 17 1 0 0.521985 -1.152608 0.996940 18 1 0 -0.496170 -1.583898 2.340091 19 6 0 -1.341001 -2.026645 -2.359317 20 6 0 -1.736815 0.235361 -2.480618 21 8 0 -2.146592 -1.031678 -2.886029 22 8 0 -1.398065 -3.173519 -2.690663 23 8 0 -2.145650 1.226382 -2.995922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369297 0.000000 3 C 2.383185 2.709743 0.000000 4 C 1.396953 2.374164 1.368554 0.000000 5 H 1.075067 2.087325 3.368885 2.177961 0.000000 6 H 2.142064 3.332400 2.117814 1.074448 2.513559 7 C 2.738965 2.184779 2.971263 3.069570 3.312671 8 H 3.335407 2.370072 3.716802 3.895980 3.876737 9 C 3.165215 2.925927 2.287973 2.851921 3.932614 10 H 3.943903 3.539362 2.550975 3.504978 4.824921 11 H 3.349115 3.771031 1.073643 2.108496 4.250779 12 H 2.113696 1.074561 3.778868 3.346697 2.380935 13 C 2.895323 2.557221 1.516042 2.493831 3.968221 14 H 3.863793 3.383549 2.155461 3.378803 4.935233 15 H 3.321430 3.159616 2.103091 2.874629 4.337622 16 C 2.527369 1.521708 2.541258 2.921203 3.466563 17 H 3.349657 2.148035 3.220404 3.761709 4.219207 18 H 3.049763 2.116790 3.316217 3.569210 3.872769 19 C 2.852440 2.832786 3.681649 3.282662 2.963730 20 C 3.581014 3.832272 2.820315 3.022473 4.100635 21 O 3.253312 3.644435 3.474424 3.119330 3.416644 22 O 3.348386 3.317092 4.704260 4.089025 3.098417 23 O 4.545331 4.926612 3.400671 3.723420 5.052545 6 7 8 9 10 6 H 0.000000 7 C 3.783841 0.000000 8 H 4.717256 1.068082 0.000000 9 C 3.460627 1.378272 2.192745 0.000000 10 H 4.166355 2.186775 2.654939 1.065357 0.000000 11 H 2.421198 3.693965 4.501060 2.678135 2.727743 12 H 4.213465 2.587771 2.430253 3.658725 4.292782 13 C 3.456258 3.220081 3.553654 2.798198 2.690763 14 H 4.261324 3.518091 3.744879 2.857075 2.341169 15 H 3.739324 4.231637 4.542275 3.841976 3.726493 16 C 3.995283 2.709103 2.670792 2.996867 3.134500 17 H 4.813267 2.577338 2.183124 2.955481 2.905837 18 H 4.618945 3.723769 3.562602 4.079795 4.171337 19 C 3.648351 1.482445 2.213170 2.319325 3.333465 20 C 3.158724 2.309932 3.302026 1.477860 2.222512 21 O 3.141697 2.281477 3.256386 2.283838 3.280298 22 O 4.386582 2.437222 2.808774 3.487414 4.471965 23 O 3.614864 3.473033 4.425731 2.443879 2.834967 11 12 13 14 15 11 H 0.000000 12 H 4.833575 0.000000 13 C 2.221069 3.523750 0.000000 14 H 2.480239 4.270004 1.081560 0.000000 15 H 2.635507 4.080330 1.084125 1.741755 0.000000 16 C 3.507718 2.202941 1.555831 2.194364 2.162952 17 H 4.075841 2.519244 2.196131 2.355020 2.949056 18 H 4.259656 2.516015 2.164528 2.807034 2.264900 19 C 4.323235 3.036146 4.343830 4.799770 5.258933 20 C 2.876665 4.547391 3.875031 4.031664 4.793666 21 O 3.802553 4.130121 4.529501 4.923825 5.407665 22 O 5.417486 3.152122 5.286235 5.822679 6.136451 23 O 3.065470 5.702064 4.569020 4.592084 5.398071 16 17 18 19 20 16 C 0.000000 17 H 1.083069 0.000000 18 H 1.085415 1.739743 0.000000 19 C 3.871865 3.936892 4.795226 0.000000 20 C 4.248743 4.372877 5.299825 2.299577 0.000000 21 O 4.524453 4.713107 5.508282 1.384327 1.392000 22 O 4.569001 4.622672 5.352457 1.195143 3.432104 23 O 5.217608 5.358995 6.252320 3.410998 1.189457 21 22 23 21 O 0.000000 22 O 2.277267 0.000000 23 O 2.260732 4.473388 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 0.977329 -0.921192 1.320171 2 6 0 1.386286 -1.336182 0.081013 3 6 0 1.187156 1.324923 0.551726 4 6 0 0.842904 0.450687 1.546785 5 1 0 0.540792 -1.666132 1.960693 6 1 0 0.261340 0.796131 2.381584 7 6 0 -0.340700 -0.645015 -1.064878 8 1 0 0.028694 -1.255015 -1.860017 9 6 0 -0.365042 0.732352 -1.021285 10 1 0 0.061638 1.396839 -1.736398 11 1 0 0.932772 2.362205 0.661471 12 1 0 1.350375 -2.382600 -0.160651 13 6 0 2.343887 0.991711 -0.369863 14 1 0 2.338989 1.627390 -1.244883 15 1 0 3.253568 1.210793 0.177686 16 6 0 2.348371 -0.513497 -0.763485 17 1 0 2.125129 -0.647605 -1.814778 18 1 0 3.344511 -0.913470 -0.602703 19 6 0 -1.427225 -1.157092 -0.196037 20 6 0 -1.524603 1.140416 -0.200936 21 8 0 -2.005286 -0.034197 0.370807 22 8 0 -1.794829 -2.274045 0.017628 23 8 0 -2.050882 2.191841 -0.021094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342244 0.8749436 0.6640083 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 821.9095554489 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= 3.04D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.010831 -0.009599 -0.011128 Ang= -2.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606857311 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005318936 -0.002918153 -0.001575830 2 6 0.007762309 0.000980028 0.003596901 3 6 -0.001390960 0.001838775 -0.000250545 4 6 -0.003906390 0.000332336 -0.006700132 5 1 -0.005694039 0.006254564 0.000409401 6 1 0.000615587 -0.000894900 0.001750811 7 6 0.005305750 0.003698434 0.001789018 8 1 -0.001371198 0.001826912 -0.000533525 9 6 0.000656343 -0.007606713 0.000839352 10 1 -0.000628400 -0.000149066 -0.000399358 11 1 0.000734089 0.000418242 -0.000095682 12 1 -0.000992774 -0.000277226 -0.001395504 13 6 0.000117771 -0.001753007 -0.001304230 14 1 0.000123589 -0.000615748 -0.000108660 15 1 -0.000425925 0.000553378 0.000576324 16 6 0.000232324 -0.001129202 0.003198216 17 1 -0.000596102 0.000369512 0.001797309 18 1 -0.000149947 0.000199026 -0.000204720 19 6 0.004837384 -0.001545981 0.000173931 20 6 0.004395211 -0.003911269 0.003317978 21 8 -0.009407890 -0.006916209 -0.008289865 22 8 -0.002693327 0.007418658 0.001087416 23 8 -0.002842342 0.003827608 0.002321395 ------------------------------------------------------------------- Cartesian Forces: Max 0.009407890 RMS 0.003315258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009024778 RMS 0.002090829 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 --- -0.15606 -0.00329 0.00421 0.00961 0.01101 Eigenvalues --- 0.01298 0.01751 0.01838 0.02309 0.02438 Eigenvalues --- 0.02664 0.02939 0.03138 0.03481 0.03724 Eigenvalues --- 0.04123 0.04389 0.04757 0.05190 0.05300 Eigenvalues --- 0.05481 0.05760 0.06608 0.07050 0.08107 Eigenvalues --- 0.08604 0.08776 0.09115 0.09685 0.10444 Eigenvalues --- 0.11001 0.12907 0.13631 0.13889 0.14813 Eigenvalues --- 0.15682 0.16803 0.21535 0.22599 0.24256 Eigenvalues --- 0.25658 0.27850 0.28295 0.28993 0.29314 Eigenvalues --- 0.29464 0.29643 0.29744 0.29851 0.29908 Eigenvalues --- 0.30067 0.30215 0.32695 0.33993 0.34986 Eigenvalues --- 0.36822 0.40918 0.42421 0.42717 0.53623 Eigenvalues --- 0.70738 0.75083 0.82497 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D6 1 0.56182 0.49095 0.22130 -0.14563 -0.14335 D33 D46 R1 R13 D20 1 0.14243 -0.13627 -0.13090 -0.12363 0.11922 RFO step: Lambda0=1.612000347D-07 Lambda=-7.47665291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09761307 RMS(Int)= 0.00926567 Iteration 2 RMS(Cart)= 0.00929649 RMS(Int)= 0.00141892 Iteration 3 RMS(Cart)= 0.00009621 RMS(Int)= 0.00141572 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58760 0.00459 0.00000 0.02485 0.02407 2.61167 R2 2.63986 -0.00171 0.00000 -0.01891 -0.01963 2.62023 R3 2.03158 -0.00221 0.00000 -0.01884 -0.01884 2.01274 R4 4.12863 0.00148 0.00000 -0.03847 -0.03865 4.08998 R5 2.03063 -0.00006 0.00000 -0.00054 -0.00054 2.03008 R6 2.87561 0.00037 0.00000 -0.00860 -0.00870 2.86691 R7 2.58619 -0.00185 0.00000 0.00008 0.00016 2.58636 R8 4.32364 -0.00203 0.00000 -0.06357 -0.06363 4.26002 R9 2.02889 0.00020 0.00000 -0.00011 -0.00011 2.02878 R10 2.86490 0.00174 0.00000 -0.00173 -0.00083 2.86407 R11 2.03041 -0.00149 0.00000 -0.00846 -0.00846 2.02195 R12 2.01838 -0.00211 0.00000 -0.01095 -0.01095 2.00743 R13 2.60456 -0.00718 0.00000 -0.02471 -0.02637 2.57819 R14 2.80142 0.00263 0.00000 0.00310 0.00314 2.80455 R15 2.01323 -0.00061 0.00000 -0.00342 -0.00342 2.00981 R16 2.79275 0.00048 0.00000 -0.01550 -0.01641 2.77634 R17 2.04385 -0.00034 0.00000 -0.00186 -0.00186 2.04199 R18 2.04870 0.00078 0.00000 0.00426 0.00426 2.05296 R19 2.94010 0.00066 0.00000 0.01481 0.01585 2.95595 R20 2.04670 -0.00110 0.00000 -0.00206 -0.00206 2.04465 R21 2.05114 -0.00026 0.00000 -0.00485 -0.00485 2.04629 R22 2.61600 0.00167 0.00000 -0.00469 -0.00328 2.61272 R23 2.25849 -0.00729 0.00000 -0.00787 -0.00787 2.25062 R24 2.63050 0.00516 0.00000 0.02533 0.02621 2.65671 R25 2.24775 0.00316 0.00000 0.00072 0.00072 2.24847 A1 2.06368 0.00232 0.00000 0.01821 0.01646 2.08014 A2 2.03806 0.00691 0.00000 0.09422 0.09522 2.13328 A3 2.14690 -0.00902 0.00000 -0.11326 -0.11248 2.03442 A4 1.71397 -0.00386 0.00000 -0.01725 -0.01462 1.69934 A5 2.08136 0.00034 0.00000 -0.00296 -0.00361 2.07775 A6 2.12610 -0.00129 0.00000 -0.04043 -0.04282 2.08328 A7 1.73523 0.00034 0.00000 -0.02855 -0.03009 1.70515 A8 1.60846 0.00376 0.00000 0.08506 0.08372 1.69219 A9 2.00732 0.00094 0.00000 0.02839 0.03068 2.03800 A10 1.73532 -0.00225 0.00000 -0.02532 -0.02355 1.71178 A11 2.07516 -0.00009 0.00000 0.01008 0.00927 2.08443 A12 2.08692 0.00003 0.00000 0.01315 0.01109 2.09801 A13 1.73124 0.00058 0.00000 -0.01410 -0.01413 1.71711 A14 1.61358 0.00162 0.00000 -0.00674 -0.00827 1.60531 A15 2.04347 0.00012 0.00000 -0.00400 -0.00236 2.04111 A16 2.07737 -0.00153 0.00000 -0.00427 -0.00524 2.07213 A17 2.08732 -0.00002 0.00000 -0.04221 -0.04168 2.04564 A18 2.08942 0.00171 0.00000 0.04011 0.04023 2.12965 A19 1.50715 0.00118 0.00000 0.02416 0.02467 1.53183 A20 1.88969 -0.00109 0.00000 -0.01726 -0.01853 1.87116 A21 1.73420 -0.00003 0.00000 -0.03290 -0.03273 1.70148 A22 2.21479 -0.00001 0.00000 0.01941 0.01867 2.23346 A23 2.08578 0.00125 0.00000 -0.00458 -0.00369 2.08208 A24 1.88990 -0.00120 0.00000 -0.00494 -0.00530 1.88461 A25 1.84272 0.00307 0.00000 0.04366 0.04314 1.88586 A26 1.59904 -0.00032 0.00000 -0.04041 -0.04073 1.55831 A27 1.65003 -0.00410 0.00000 -0.06943 -0.06807 1.58196 A28 2.20807 -0.00114 0.00000 0.00397 0.00352 2.21160 A29 1.88320 0.00118 0.00000 0.01221 0.01209 1.89530 A30 2.11137 0.00042 0.00000 0.01139 0.00962 2.12098 A31 1.93818 0.00023 0.00000 -0.01247 -0.00987 1.92830 A32 1.86375 -0.00146 0.00000 0.00947 0.01061 1.87437 A33 1.94833 0.00210 0.00000 0.01985 0.01333 1.96166 A34 1.86883 0.00034 0.00000 -0.00539 -0.00630 1.86253 A35 1.94330 -0.00189 0.00000 -0.01767 -0.01553 1.92777 A36 1.89744 0.00064 0.00000 0.00679 0.00817 1.90562 A37 1.96147 -0.00201 0.00000 0.00670 -0.00079 1.96069 A38 1.91923 0.00108 0.00000 0.01039 0.01238 1.93161 A39 1.87424 0.00093 0.00000 -0.02102 -0.01838 1.85587 A40 1.94419 -0.00045 0.00000 -0.00972 -0.00660 1.93758 A41 1.89830 0.00118 0.00000 0.00479 0.00593 1.90423 A42 1.86223 -0.00060 0.00000 0.00843 0.00736 1.86958 A43 1.83988 0.00478 0.00000 0.02019 0.01881 1.85869 A44 2.28239 0.00092 0.00000 0.04267 0.04321 2.32560 A45 2.16089 -0.00569 0.00000 -0.06268 -0.06209 2.09880 A46 1.83998 0.00342 0.00000 0.01573 0.01296 1.85294 A47 2.31198 -0.00372 0.00000 -0.00223 -0.00090 2.31108 A48 2.13060 0.00034 0.00000 -0.01296 -0.01165 2.11895 A49 1.95206 -0.00817 0.00000 -0.02255 -0.02373 1.92833 D1 -1.13362 -0.00074 0.00000 -0.03073 -0.02978 -1.16340 D2 -2.97813 0.00116 0.00000 0.01479 0.01568 -2.96245 D3 0.57179 0.00098 0.00000 0.05084 0.05007 0.62186 D4 1.73730 -0.00139 0.00000 -0.05216 -0.05138 1.68592 D5 -0.10721 0.00051 0.00000 -0.00664 -0.00593 -0.11313 D6 -2.84047 0.00033 0.00000 0.02941 0.02846 -2.81201 D7 -0.05690 0.00005 0.00000 0.04278 0.04240 -0.01450 D8 2.82735 0.00104 0.00000 0.02117 0.02159 2.84894 D9 -2.90984 -0.00203 0.00000 0.02975 0.02974 -2.88010 D10 -0.02558 -0.00104 0.00000 0.00813 0.00893 -0.01665 D11 -2.90032 -0.00044 0.00000 -0.03207 -0.03193 -2.93225 D12 1.15282 -0.00067 0.00000 -0.05866 -0.05742 1.09540 D13 -0.81782 0.00101 0.00000 -0.03365 -0.03297 -0.85079 D14 -0.77752 -0.00109 0.00000 -0.04782 -0.04703 -0.82455 D15 -3.00756 -0.00132 0.00000 -0.07441 -0.07252 -3.08008 D16 1.30498 0.00036 0.00000 -0.04940 -0.04808 1.25691 D17 1.24346 0.00067 0.00000 -0.00509 -0.00299 1.24046 D18 -0.98658 0.00044 0.00000 -0.03168 -0.02849 -1.01507 D19 -2.95722 0.00212 0.00000 -0.00667 -0.00404 -2.96126 D20 -0.39969 -0.00054 0.00000 -0.17713 -0.17553 -0.57522 D21 -2.57617 0.00069 0.00000 -0.17715 -0.17568 -2.75185 D22 1.68722 0.00032 0.00000 -0.18093 -0.18052 1.50669 D23 1.36371 -0.00293 0.00000 -0.14966 -0.14958 1.21413 D24 -0.81278 -0.00170 0.00000 -0.14969 -0.14973 -0.96250 D25 -2.83257 -0.00206 0.00000 -0.15346 -0.15457 -2.98715 D26 3.13417 -0.00061 0.00000 -0.13648 -0.13493 2.99924 D27 0.95769 0.00062 0.00000 -0.13651 -0.13509 0.82260 D28 -1.06211 0.00026 0.00000 -0.14029 -0.13993 -1.20204 D29 1.11454 0.00050 0.00000 -0.02429 -0.02512 1.08942 D30 -1.76940 -0.00023 0.00000 0.00970 0.00938 -1.76002 D31 2.96561 -0.00025 0.00000 -0.05347 -0.05361 2.91200 D32 0.08167 -0.00097 0.00000 -0.01948 -0.01911 0.06256 D33 -0.60082 -0.00007 0.00000 -0.00452 -0.00383 -0.60465 D34 2.79842 -0.00080 0.00000 0.02947 0.03067 2.82910 D35 -0.81038 -0.00154 0.00000 -0.05295 -0.05340 -0.86378 D36 -3.05737 -0.00099 0.00000 -0.05319 -0.05204 -3.10941 D37 1.10970 -0.00105 0.00000 -0.05456 -0.05683 1.05287 D38 -2.93166 -0.00095 0.00000 -0.05205 -0.05274 -2.98441 D39 1.10453 -0.00041 0.00000 -0.05229 -0.05138 1.05315 D40 -1.01159 -0.00047 0.00000 -0.05366 -0.05617 -1.06776 D41 1.29309 -0.00149 0.00000 -0.04468 -0.04696 1.24613 D42 -0.95390 -0.00094 0.00000 -0.04492 -0.04560 -0.99950 D43 -3.07002 -0.00100 0.00000 -0.04629 -0.05039 -3.12041 D44 2.88582 -0.00017 0.00000 -0.14715 -0.14734 2.73849 D45 -1.36570 -0.00049 0.00000 -0.15468 -0.15399 -1.51969 D46 0.70593 0.00056 0.00000 -0.12946 -0.12947 0.57645 D47 1.10061 0.00148 0.00000 -0.11596 -0.11675 0.98387 D48 3.13227 0.00116 0.00000 -0.12349 -0.12340 3.00887 D49 -1.07929 0.00222 0.00000 -0.09826 -0.09888 -1.17817 D50 -0.67306 -0.00005 0.00000 -0.09581 -0.09608 -0.76914 D51 1.35860 -0.00037 0.00000 -0.10333 -0.10273 1.25587 D52 -2.85296 0.00069 0.00000 -0.07811 -0.07822 -2.93117 D53 -0.18472 -0.00100 0.00000 0.05295 0.05378 -0.13094 D54 1.63143 0.00059 0.00000 0.03741 0.03710 1.66853 D55 -1.93286 0.00196 0.00000 0.10899 0.10879 -1.82407 D56 -1.92040 -0.00168 0.00000 0.02593 0.02752 -1.89287 D57 -0.10424 -0.00009 0.00000 0.01039 0.01084 -0.09341 D58 2.61465 0.00129 0.00000 0.08196 0.08253 2.69718 D59 1.67979 -0.00205 0.00000 0.00546 0.00649 1.68628 D60 -2.78724 -0.00046 0.00000 -0.01008 -0.01019 -2.79744 D61 -0.06835 0.00091 0.00000 0.06150 0.06150 -0.00684 D62 1.92362 -0.00283 0.00000 -0.03892 -0.03864 1.88499 D63 -1.22606 -0.00082 0.00000 -0.01477 -0.01468 -1.24073 D64 -2.76952 -0.00125 0.00000 -0.03037 -0.02919 -2.79872 D65 0.36398 0.00076 0.00000 -0.00622 -0.00523 0.35875 D66 -0.04685 -0.00123 0.00000 -0.00427 -0.00335 -0.05021 D67 3.08666 0.00078 0.00000 0.01988 0.02061 3.10726 D68 -1.72688 -0.00212 0.00000 -0.11994 -0.12055 -1.84743 D69 1.45336 -0.00334 0.00000 -0.13617 -0.13640 1.31695 D70 0.15783 -0.00011 0.00000 -0.09639 -0.09741 0.06043 D71 -2.94512 -0.00133 0.00000 -0.11262 -0.11326 -3.05838 D72 2.90473 0.00070 0.00000 -0.03173 -0.03197 2.87276 D73 -0.19823 -0.00052 0.00000 -0.04796 -0.04782 -0.24604 D74 -0.20628 0.00111 0.00000 0.20630 0.20706 0.00078 D75 1.95640 0.00069 0.00000 0.21760 0.21772 2.17412 D76 -2.27912 0.00041 0.00000 0.22518 0.22649 -2.05263 D77 -2.38332 0.00065 0.00000 0.22106 0.22177 -2.16155 D78 -0.22065 0.00023 0.00000 0.23237 0.23243 0.01179 D79 1.82702 -0.00004 0.00000 0.23995 0.24120 2.06823 D80 1.84516 0.00095 0.00000 0.23384 0.23356 2.07873 D81 -2.27535 0.00053 0.00000 0.24515 0.24422 -2.03112 D82 -0.22768 0.00026 0.00000 0.25273 0.25299 0.02532 D83 0.15389 0.00016 0.00000 -0.06402 -0.06373 0.09016 D84 -2.98034 -0.00170 0.00000 -0.08661 -0.08448 -3.06482 D85 -0.19471 0.00047 0.00000 0.10095 0.10049 -0.09422 D86 2.91324 0.00141 0.00000 0.11528 0.11442 3.02766 Item Value Threshold Converged? Maximum Force 0.009025 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.480356 0.001800 NO RMS Displacement 0.099689 0.001200 NO Predicted change in Energy=-7.665924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582445 -1.949036 0.122947 2 6 0 -1.250825 -2.160215 0.426616 3 6 0 -2.195462 0.384460 0.280544 4 6 0 -3.059278 -0.649650 0.040512 5 1 0 -3.195647 -2.709276 -0.301851 6 1 0 -3.996156 -0.502877 -0.455021 7 6 0 -0.416524 -1.321050 -1.385580 8 1 0 0.515033 -1.747392 -1.104706 9 6 0 -0.760756 -0.001199 -1.414972 10 1 0 -0.169031 0.817776 -1.082893 11 1 0 -2.483748 1.384534 0.017237 12 1 0 -0.843842 -3.149484 0.327743 13 6 0 -1.096578 0.235949 1.313715 14 1 0 -0.290875 0.926824 1.110782 15 1 0 -1.515097 0.517915 2.275775 16 6 0 -0.552701 -1.228191 1.399013 17 1 0 0.518667 -1.253437 1.249973 18 1 0 -0.746084 -1.620956 2.389418 19 6 0 -1.283958 -2.042318 -2.349893 20 6 0 -1.842221 0.179169 -2.392917 21 8 0 -2.160463 -1.105885 -2.866019 22 8 0 -1.346443 -3.179213 -2.699172 23 8 0 -2.399844 1.146745 -2.803483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382035 0.000000 3 C 2.370611 2.718280 0.000000 4 C 1.386567 2.387757 1.368640 0.000000 5 H 1.065099 2.148130 3.303144 2.092335 0.000000 6 H 2.103332 3.325793 2.137972 1.069971 2.352121 7 C 2.713159 2.164327 2.974786 3.077119 3.290162 8 H 3.337988 2.373526 3.716248 3.910532 3.916497 9 C 3.078606 2.879750 2.254304 2.796805 3.808072 10 H 3.864436 3.509605 2.480554 3.430583 4.712805 11 H 3.336705 3.775306 1.073586 2.114162 4.167481 12 H 2.122677 1.074274 3.783896 3.352585 2.474098 13 C 2.898256 2.559754 1.515601 2.501504 3.961123 14 H 3.807582 3.304451 2.147302 3.360774 4.863584 15 H 3.443798 3.265212 2.112262 2.957042 4.459054 16 C 2.503562 1.517103 2.559352 2.909151 3.474438 17 H 3.372083 2.152038 3.314966 3.824793 4.280626 18 H 2.935429 2.097178 3.251113 3.436809 3.798385 19 C 2.794586 2.779208 3.693141 3.287144 2.879907 20 C 3.377390 3.711096 2.704499 2.844248 3.814110 21 O 3.134149 3.574982 3.481840 3.076352 3.196471 22 O 3.317438 3.289080 4.722214 4.103457 3.063911 23 O 4.263942 4.763378 3.183406 3.427856 4.664801 6 7 8 9 10 6 H 0.000000 7 C 3.788022 0.000000 8 H 4.724589 1.062288 0.000000 9 C 3.411891 1.364318 2.184741 0.000000 10 H 4.096979 2.174269 2.654902 1.063548 0.000000 11 H 2.464290 3.682593 4.478884 2.634421 2.624769 12 H 4.189790 2.541898 2.421634 3.599397 4.264319 13 C 3.475895 3.189500 3.518479 2.759483 2.634881 14 H 4.269062 3.361628 3.565011 2.731564 2.199761 15 H 3.828174 4.241953 4.547603 3.802646 3.630766 16 C 3.977551 2.789466 2.770963 3.076898 3.239296 17 H 4.884053 2.797372 2.405934 3.210444 3.194544 18 H 4.461379 3.801205 3.716895 4.134877 4.282213 19 C 3.649169 1.484106 2.207677 2.305208 3.320916 20 C 2.976586 2.301737 3.305718 1.469175 2.218906 21 O 3.089708 2.297677 3.266807 2.298923 3.293297 22 O 4.384059 2.458261 2.838578 3.477351 4.469292 23 O 3.284013 3.469008 4.445040 2.435641 2.836402 11 12 13 14 15 11 H 0.000000 12 H 4.831462 0.000000 13 C 2.219086 3.535134 0.000000 14 H 2.492796 4.187506 1.080577 0.000000 15 H 2.605821 4.206570 1.086380 1.738717 0.000000 16 C 3.530521 2.218953 1.564220 2.189913 2.178028 17 H 4.182466 2.510366 2.198033 2.329864 2.885508 18 H 4.204722 2.568357 2.174414 2.886747 2.275755 19 C 4.334295 2.930743 4.318291 4.666721 5.291977 20 C 2.770073 4.413466 3.781313 3.904044 4.692381 21 O 3.823593 4.013715 4.516917 4.841715 5.430586 22 O 5.431402 3.068502 5.275322 5.699957 6.200588 23 O 2.831968 5.539252 4.413544 4.451694 5.193945 16 17 18 19 20 16 C 0.000000 17 H 1.081980 0.000000 18 H 1.082850 1.741552 0.000000 19 C 3.905359 4.102539 4.788311 0.000000 20 C 4.245262 4.571301 5.226154 2.290963 0.000000 21 O 4.559644 4.913339 5.466752 1.382589 1.405869 22 O 4.607779 4.773153 5.355590 1.190979 3.408566 23 O 5.168484 5.541578 6.112390 3.408969 1.189837 21 22 23 21 O 0.000000 22 O 2.233642 0.000000 23 O 2.266177 4.453589 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 0.797275 -0.834065 1.360602 2 6 0 1.245600 -1.396874 0.180657 3 6 0 1.231675 1.308584 0.444005 4 6 0 0.783123 0.546508 1.488618 5 1 0 0.225192 -1.384169 2.070913 6 1 0 0.189306 0.958583 2.277550 7 6 0 -0.354299 -0.685440 -1.091544 8 1 0 -0.000537 -1.352300 -1.838943 9 6 0 -0.297217 0.677679 -1.087771 10 1 0 0.186401 1.295802 -1.805526 11 1 0 1.033536 2.363707 0.437543 12 1 0 1.102435 -2.448939 0.017168 13 6 0 2.376568 0.819453 -0.420297 14 1 0 2.346752 1.293242 -1.391008 15 1 0 3.300613 1.137405 0.054329 16 6 0 2.385860 -0.737368 -0.571978 17 1 0 2.372561 -1.025711 -1.614744 18 1 0 3.300124 -1.129654 -0.144429 19 6 0 -1.487380 -1.098909 -0.226823 20 6 0 -1.382252 1.189604 -0.239770 21 8 0 -2.016134 0.060935 0.308652 22 8 0 -1.951937 -2.157743 0.058640 23 8 0 -1.763192 2.291433 -0.001924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2481498 0.9022302 0.6781112 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 827.4820033673 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= 2.88D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999016 0.026654 0.013029 0.032955 Ang= 5.08 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) = -605.607496854 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.004945309 -0.000177352 0.003352467 2 6 -0.009138135 -0.002506074 -0.004026074 3 6 0.002951217 0.002866508 -0.001279406 4 6 0.000915403 -0.000910358 -0.000691714 5 1 0.001650010 -0.009363980 0.000146025 6 1 -0.001591129 0.005629309 0.000947813 7 6 0.000311369 -0.011799663 0.004621187 8 1 0.004245680 0.001650709 0.000470563 9 6 -0.003611816 0.008730087 0.002880297 10 1 0.000520079 0.000987551 -0.002758445 11 1 0.000157546 0.000305429 0.000333856 12 1 -0.000530154 -0.000183535 0.000820831 13 6 0.000935429 -0.001232184 0.002588728 14 1 -0.000270563 0.001008913 0.000670932 15 1 0.000051840 -0.001194081 -0.000634760 16 6 -0.001345980 0.000807603 -0.002079788 17 1 0.000144382 0.000056203 -0.000089613 18 1 0.000419002 0.000602172 0.001621273 19 6 -0.006681547 -0.001612751 -0.008096498 20 6 0.000686408 -0.005088614 -0.012039742 21 8 -0.001208467 0.012021663 0.006892109 22 8 0.008418397 -0.006120067 0.005075762 23 8 -0.001974281 0.005522512 0.001274198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012039742 RMS 0.004251897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013577148 RMS 0.002546435 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 --- -0.15620 -0.00157 0.00489 0.00964 0.01092 Eigenvalues --- 0.01292 0.01749 0.01839 0.02315 0.02463 Eigenvalues --- 0.02659 0.02917 0.03178 0.03453 0.03713 Eigenvalues --- 0.04066 0.04355 0.04719 0.05164 0.05300 Eigenvalues --- 0.05465 0.05733 0.06637 0.07243 0.08166 Eigenvalues --- 0.08684 0.08932 0.09122 0.09690 0.10443 Eigenvalues --- 0.11036 0.13002 0.13644 0.13903 0.14808 Eigenvalues --- 0.15691 0.16959 0.21840 0.22747 0.24564 Eigenvalues --- 0.25684 0.27927 0.28344 0.29072 0.29364 Eigenvalues --- 0.29470 0.29657 0.29772 0.29857 0.29915 Eigenvalues --- 0.30095 0.30250 0.32995 0.34059 0.35017 Eigenvalues --- 0.36911 0.40845 0.42575 0.43647 0.54215 Eigenvalues --- 0.70742 0.75461 0.82634 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D33 D3 1 -0.56166 -0.48995 -0.22172 -0.14466 0.14410 D6 D46 R1 R13 D34 1 0.14127 0.13813 0.13012 0.12251 -0.12113 RFO step: Lambda0=2.101043802D-05 Lambda=-7.31065495D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.09286736 RMS(Int)= 0.00389781 Iteration 2 RMS(Cart)= 0.00528145 RMS(Int)= 0.00095312 Iteration 3 RMS(Cart)= 0.00001306 RMS(Int)= 0.00095306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 -0.00658 0.00000 -0.01432 -0.01421 2.59745 R2 2.62023 0.00837 0.00000 0.02329 0.02332 2.64355 R3 2.01274 0.00568 0.00000 0.01736 0.01736 2.03011 R4 4.08998 0.00135 0.00000 0.06786 0.06738 4.15737 R5 2.03008 -0.00011 0.00000 -0.00091 -0.00091 2.02917 R6 2.86691 0.00158 0.00000 -0.00292 -0.00312 2.86379 R7 2.58636 0.00292 0.00000 0.03423 0.03415 2.62050 R8 4.26002 0.00037 0.00000 -0.15142 -0.15162 4.10840 R9 2.02878 0.00016 0.00000 -0.00047 -0.00047 2.02832 R10 2.86407 0.00027 0.00000 -0.00212 -0.00111 2.86296 R11 2.02195 0.00173 0.00000 0.00661 0.00661 2.02857 R12 2.00743 0.00319 0.00000 0.00704 0.00704 2.01448 R13 2.57819 0.00902 0.00000 0.02346 0.02209 2.60028 R14 2.80455 -0.00031 0.00000 -0.01447 -0.01446 2.79009 R15 2.00981 0.00019 0.00000 -0.00089 -0.00089 2.00892 R16 2.77634 0.00369 0.00000 0.02464 0.02448 2.80082 R17 2.04199 0.00032 0.00000 0.00125 0.00125 2.04324 R18 2.05296 -0.00089 0.00000 -0.00440 -0.00440 2.04856 R19 2.95595 -0.00104 0.00000 -0.01047 -0.00938 2.94656 R20 2.04465 0.00015 0.00000 -0.00258 -0.00258 2.04206 R21 2.04629 0.00119 0.00000 0.00406 0.00406 2.05035 R22 2.61272 0.00871 0.00000 0.00986 0.01009 2.62281 R23 2.25062 0.00391 0.00000 0.00632 0.00632 2.25695 R24 2.65671 -0.00271 0.00000 -0.03006 -0.02987 2.62684 R25 2.24847 0.00498 0.00000 0.01818 0.01818 2.26665 A1 2.08014 -0.00198 0.00000 -0.01521 -0.01546 2.06468 A2 2.13328 -0.00618 0.00000 -0.07390 -0.07371 2.05958 A3 2.03442 0.00818 0.00000 0.09046 0.09059 2.12501 A4 1.69934 0.00184 0.00000 0.01612 0.01675 1.71609 A5 2.07775 -0.00073 0.00000 -0.00701 -0.00758 2.07016 A6 2.08328 0.00072 0.00000 -0.00689 -0.00793 2.07535 A7 1.70515 0.00085 0.00000 0.01984 0.02076 1.72590 A8 1.69219 -0.00209 0.00000 -0.00221 -0.00391 1.68828 A9 2.03800 -0.00027 0.00000 -0.00072 0.00035 2.03835 A10 1.71178 0.00045 0.00000 0.01602 0.01544 1.72721 A11 2.08443 0.00045 0.00000 -0.01322 -0.01336 2.07107 A12 2.09801 -0.00135 0.00000 0.00559 0.00457 2.10258 A13 1.71711 -0.00075 0.00000 -0.01379 -0.01282 1.70429 A14 1.60531 0.00106 0.00000 0.03623 0.03519 1.64050 A15 2.04111 0.00061 0.00000 -0.00624 -0.00573 2.03538 A16 2.07213 0.00089 0.00000 -0.00982 -0.01032 2.06181 A17 2.04564 0.00497 0.00000 0.08981 0.09015 2.13580 A18 2.12965 -0.00566 0.00000 -0.07652 -0.07641 2.05324 A19 1.53183 0.00057 0.00000 0.05229 0.05460 1.58643 A20 1.87116 0.00151 0.00000 0.00607 0.00176 1.87292 A21 1.70148 -0.00073 0.00000 -0.05905 -0.05763 1.64384 A22 2.23346 -0.00152 0.00000 -0.01956 -0.02043 2.21303 A23 2.08208 0.00117 0.00000 0.01894 0.01950 2.10158 A24 1.88461 -0.00023 0.00000 -0.00244 -0.00179 1.88281 A25 1.88586 -0.00263 0.00000 0.00377 0.00000 1.88586 A26 1.55831 0.00082 0.00000 -0.00641 -0.00507 1.55324 A27 1.58196 0.00252 0.00000 0.04960 0.05141 1.63337 A28 2.21160 0.00010 0.00000 -0.00388 -0.00411 2.20749 A29 1.89530 0.00055 0.00000 -0.00399 -0.00414 1.89116 A30 2.12098 -0.00090 0.00000 -0.00734 -0.00775 2.11324 A31 1.92830 -0.00054 0.00000 0.00029 0.00058 1.92889 A32 1.87437 0.00105 0.00000 0.00232 0.00279 1.87716 A33 1.96166 -0.00085 0.00000 -0.00755 -0.00886 1.95280 A34 1.86253 -0.00018 0.00000 -0.00614 -0.00632 1.85621 A35 1.92777 0.00144 0.00000 0.01702 0.01714 1.94491 A36 1.90562 -0.00091 0.00000 -0.00651 -0.00585 1.89977 A37 1.96069 0.00250 0.00000 0.00282 -0.00012 1.96057 A38 1.93161 -0.00027 0.00000 0.01032 0.01139 1.94299 A39 1.85587 -0.00050 0.00000 -0.00428 -0.00365 1.85222 A40 1.93758 -0.00103 0.00000 0.00595 0.00637 1.94396 A41 1.90423 -0.00106 0.00000 -0.01104 -0.00987 1.89436 A42 1.86958 0.00027 0.00000 -0.00508 -0.00548 1.86410 A43 1.85869 -0.00263 0.00000 -0.00118 -0.00188 1.85680 A44 2.32560 -0.01094 0.00000 -0.06657 -0.06688 2.25872 A45 2.09880 0.01358 0.00000 0.06851 0.06805 2.16685 A46 1.85294 -0.00184 0.00000 -0.00634 -0.00673 1.84621 A47 2.31108 -0.00222 0.00000 -0.01798 -0.01783 2.29326 A48 2.11895 0.00411 0.00000 0.02412 0.02432 2.14327 A49 1.92833 0.00400 0.00000 0.01737 0.01738 1.94572 D1 -1.16340 0.00079 0.00000 0.02703 0.02832 -1.13508 D2 -2.96245 -0.00112 0.00000 -0.00408 -0.00403 -2.96648 D3 0.62186 -0.00037 0.00000 0.03241 0.03170 0.65356 D4 1.68592 0.00225 0.00000 0.04768 0.04882 1.73474 D5 -0.11313 0.00033 0.00000 0.01656 0.01647 -0.09667 D6 -2.81201 0.00109 0.00000 0.05305 0.05220 -2.75981 D7 -0.01450 -0.00012 0.00000 0.03602 0.03605 0.02154 D8 2.84894 -0.00029 0.00000 0.03674 0.03714 2.88608 D9 -2.88010 0.00077 0.00000 0.04259 0.04252 -2.83758 D10 -0.01665 0.00061 0.00000 0.04331 0.04361 0.02696 D11 -2.93225 -0.00062 0.00000 -0.10692 -0.10639 -3.03865 D12 1.09540 0.00048 0.00000 -0.10654 -0.10624 0.98916 D13 -0.85079 0.00062 0.00000 -0.08278 -0.08331 -0.93410 D14 -0.82455 -0.00074 0.00000 -0.10582 -0.10493 -0.92949 D15 -3.08008 0.00036 0.00000 -0.10544 -0.10478 3.09832 D16 1.25691 0.00049 0.00000 -0.08168 -0.08185 1.17506 D17 1.24046 -0.00130 0.00000 -0.10285 -0.10101 1.13945 D18 -1.01507 -0.00020 0.00000 -0.10247 -0.10086 -1.11593 D19 -2.96126 -0.00006 0.00000 -0.07871 -0.07792 -3.03918 D20 -0.57522 -0.00068 0.00000 -0.11736 -0.11773 -0.69295 D21 -2.75185 -0.00098 0.00000 -0.13512 -0.13487 -2.88672 D22 1.50669 -0.00088 0.00000 -0.13196 -0.13211 1.37459 D23 1.21413 0.00040 0.00000 -0.10149 -0.10243 1.11170 D24 -0.96250 0.00010 0.00000 -0.11925 -0.11958 -1.08208 D25 -2.98715 0.00020 0.00000 -0.11610 -0.11681 -3.10396 D26 2.99924 0.00018 0.00000 -0.08016 -0.08071 2.91853 D27 0.82260 -0.00012 0.00000 -0.09792 -0.09785 0.72475 D28 -1.20204 -0.00002 0.00000 -0.09477 -0.09509 -1.29713 D29 1.08942 0.00132 0.00000 0.02875 0.02765 1.11707 D30 -1.76002 -0.00034 0.00000 -0.00029 -0.00067 -1.76070 D31 2.91200 0.00084 0.00000 0.01847 0.01800 2.93001 D32 0.06256 -0.00082 0.00000 -0.01057 -0.01032 0.05224 D33 -0.60465 0.00009 0.00000 -0.02478 -0.02456 -0.62921 D34 2.82910 -0.00157 0.00000 -0.05382 -0.05289 2.77621 D35 -0.86378 -0.00043 0.00000 -0.12217 -0.12290 -0.98668 D36 -3.10941 -0.00022 0.00000 -0.11629 -0.11642 3.05735 D37 1.05287 0.00069 0.00000 -0.10852 -0.10874 0.94413 D38 -2.98441 -0.00082 0.00000 -0.10900 -0.10957 -3.09398 D39 1.05315 -0.00062 0.00000 -0.10312 -0.10309 0.95005 D40 -1.06776 0.00030 0.00000 -0.09536 -0.09541 -1.16317 D41 1.24613 -0.00155 0.00000 -0.10773 -0.10859 1.13754 D42 -0.99950 -0.00134 0.00000 -0.10185 -0.10211 -1.10161 D43 -3.12041 -0.00042 0.00000 -0.09409 -0.09443 3.06835 D44 2.73849 0.00061 0.00000 -0.04002 -0.04044 2.69804 D45 -1.51969 0.00071 0.00000 -0.04586 -0.04608 -1.56577 D46 0.57645 -0.00024 0.00000 -0.05693 -0.05676 0.51970 D47 0.98387 -0.00035 0.00000 -0.08119 -0.08075 0.90312 D48 3.00887 -0.00026 0.00000 -0.08703 -0.08638 2.92249 D49 -1.17817 -0.00120 0.00000 -0.09809 -0.09706 -1.27523 D50 -0.76914 -0.00013 0.00000 -0.08377 -0.08383 -0.85297 D51 1.25587 -0.00004 0.00000 -0.08961 -0.08946 1.16640 D52 -2.93117 -0.00098 0.00000 -0.10068 -0.10014 -3.03131 D53 -0.13094 0.00215 0.00000 0.13395 0.13437 0.00343 D54 1.66853 0.00109 0.00000 0.12651 0.12549 1.79402 D55 -1.82407 0.00013 0.00000 0.07855 0.07832 -1.74575 D56 -1.89287 0.00079 0.00000 0.06722 0.06913 -1.82374 D57 -0.09341 -0.00027 0.00000 0.05978 0.06026 -0.03315 D58 2.69718 -0.00123 0.00000 0.01182 0.01309 2.71027 D59 1.68628 0.00186 0.00000 0.06904 0.06979 1.75607 D60 -2.79744 0.00079 0.00000 0.06160 0.06092 -2.73652 D61 -0.00684 -0.00016 0.00000 0.01363 0.01374 0.00690 D62 1.88499 0.00071 0.00000 -0.00900 -0.01166 1.87332 D63 -1.24073 0.00044 0.00000 -0.06899 -0.07011 -1.31084 D64 -2.79872 0.00113 0.00000 0.02088 0.02081 -2.77790 D65 0.35875 0.00085 0.00000 -0.03911 -0.03763 0.32112 D66 -0.05021 -0.00058 0.00000 0.00853 0.00892 -0.04129 D67 3.10726 -0.00085 0.00000 -0.05146 -0.04953 3.05774 D68 -1.84743 0.00288 0.00000 -0.05119 -0.04890 -1.89633 D69 1.31695 0.00053 0.00000 -0.04129 -0.03917 1.27778 D70 0.06043 0.00106 0.00000 -0.02982 -0.03061 0.02981 D71 -3.05838 -0.00129 0.00000 -0.01993 -0.02088 -3.07926 D72 2.87276 0.00038 0.00000 -0.07403 -0.07393 2.79883 D73 -0.24604 -0.00196 0.00000 -0.06414 -0.06420 -0.31024 D74 0.00078 -0.00096 0.00000 0.11248 0.11213 0.11291 D75 2.17412 -0.00023 0.00000 0.13271 0.13205 2.30617 D76 -2.05263 -0.00117 0.00000 0.12321 0.12301 -1.92962 D77 -2.16155 -0.00071 0.00000 0.10487 0.10504 -2.05651 D78 0.01179 0.00002 0.00000 0.12510 0.12496 0.13674 D79 2.06823 -0.00092 0.00000 0.11560 0.11592 2.18415 D80 2.07873 -0.00078 0.00000 0.10633 0.10630 2.18503 D81 -2.03112 -0.00006 0.00000 0.12655 0.12622 -1.90490 D82 0.02532 -0.00099 0.00000 0.11705 0.11718 0.14250 D83 0.09016 0.00160 0.00000 -0.02638 -0.02788 0.06228 D84 -3.06482 0.00159 0.00000 0.02282 0.02525 -3.03957 D85 -0.09422 -0.00165 0.00000 0.03503 0.03640 -0.05782 D86 3.02766 0.00029 0.00000 0.02586 0.02709 3.05475 Item Value Threshold Converged? Maximum Force 0.013577 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.456093 0.001800 NO RMS Displacement 0.092855 0.001200 NO Predicted change in Energy=-5.702911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615111 -1.939043 0.105937 2 6 0 -1.293894 -2.174154 0.403258 3 6 0 -2.130508 0.394542 0.275729 4 6 0 -3.056829 -0.612808 0.051800 5 1 0 -3.187775 -2.743404 -0.317326 6 1 0 -3.995172 -0.337151 -0.390768 7 6 0 -0.396949 -1.254309 -1.382606 8 1 0 0.571216 -1.591638 -1.090620 9 6 0 -0.834395 0.049251 -1.435250 10 1 0 -0.278290 0.913960 -1.164780 11 1 0 -2.404535 1.406444 0.045468 12 1 0 -0.910109 -3.170289 0.287284 13 6 0 -1.020155 0.205788 1.289016 14 1 0 -0.172790 0.830918 1.043531 15 1 0 -1.389074 0.554133 2.246993 16 6 0 -0.604144 -1.290923 1.423424 17 1 0 0.469433 -1.406692 1.381560 18 1 0 -0.920754 -1.650902 2.396766 19 6 0 -1.209207 -2.043568 -2.329823 20 6 0 -1.946564 0.129278 -2.411662 21 8 0 -2.141393 -1.168536 -2.869915 22 8 0 -1.105088 -3.190780 -2.645218 23 8 0 -2.582189 1.063073 -2.815029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374514 0.000000 3 C 2.389412 2.704512 0.000000 4 C 1.398909 2.381021 1.386711 0.000000 5 H 1.074287 2.104774 3.363961 2.166297 0.000000 6 H 2.171945 3.361838 2.111057 1.073471 2.539161 7 C 2.757691 2.199984 2.911016 3.089337 3.337804 8 H 3.421274 2.459600 3.620930 3.927588 4.006815 9 C 3.082129 2.921435 2.174071 2.754787 3.819303 10 H 3.900651 3.609244 2.403242 3.395787 4.749694 11 H 3.352653 3.765928 1.073339 2.122005 4.238670 12 H 2.110896 1.073790 3.767960 3.347322 2.394900 13 C 2.922989 2.554139 1.515013 2.519692 3.997081 14 H 3.810078 3.270670 2.147697 3.374249 4.870097 15 H 3.507593 3.294232 2.112125 2.993665 4.548055 16 C 2.489943 1.515450 2.547113 2.890823 3.437304 17 H 3.380092 2.157637 3.350672 3.851369 4.248316 18 H 2.863872 2.094540 3.185301 3.337562 3.701248 19 C 2.814324 2.737509 3.685387 3.336601 2.907688 20 C 3.326140 3.695341 2.706708 2.802146 3.765521 21 O 3.110271 3.527490 3.512607 3.111796 3.176608 22 O 3.378737 3.219065 4.736871 4.210598 3.155441 23 O 4.188774 4.743070 3.194329 3.354485 4.592878 6 7 8 9 10 6 H 0.000000 7 C 3.843453 0.000000 8 H 4.787006 1.066016 0.000000 9 C 3.351232 1.376009 2.187929 0.000000 10 H 3.997447 2.182412 2.646731 1.063075 0.000000 11 H 2.400115 3.626210 4.374275 2.549478 2.495627 12 H 4.243116 2.592844 2.566142 3.652163 4.380499 13 C 3.459362 3.107705 3.380218 2.735076 2.659508 14 H 4.246434 3.206955 3.313145 2.681992 2.212389 15 H 3.813648 4.174776 4.425690 3.757857 3.606038 16 C 3.962328 2.813907 2.791473 3.165612 3.415624 17 H 4.921155 2.900767 2.481177 3.428434 3.525388 18 H 4.352968 3.836053 3.793593 4.193128 4.435751 19 C 3.799130 1.476453 2.215801 2.306650 3.312235 20 C 2.915195 2.318314 3.323541 1.482128 2.225664 21 O 3.205287 2.294021 3.271568 2.291182 3.273443 22 O 4.645248 2.417761 2.789987 3.469164 4.441192 23 O 3.135952 3.492474 4.468226 2.446713 2.837870 11 12 13 14 15 11 H 0.000000 12 H 4.820608 0.000000 13 C 2.214609 3.523276 0.000000 14 H 2.511582 4.138261 1.081238 0.000000 15 H 2.569884 4.235703 1.084050 1.733285 0.000000 16 C 3.523629 2.217305 1.559255 2.198317 2.167628 17 H 4.237755 2.492158 2.197164 2.352363 2.836874 18 H 4.132502 2.599723 2.164322 2.924060 2.259189 19 C 4.355846 2.864998 4.265131 4.551522 5.265704 20 C 2.806844 4.386991 3.815640 3.946762 4.711089 21 O 3.898618 3.935859 4.521355 4.815421 5.451267 22 O 5.482957 2.939048 5.198277 5.536254 6.167556 23 O 2.886504 5.508317 4.474157 4.554952 5.225572 16 17 18 19 20 16 C 0.000000 17 H 1.080613 0.000000 18 H 1.084998 1.738650 0.000000 19 C 3.875492 4.122840 4.751635 0.000000 20 C 4.304294 4.752344 5.228987 2.296008 0.000000 21 O 4.561894 4.994815 5.427759 1.387930 1.390063 22 O 4.518213 4.677289 5.275111 1.194325 3.432990 23 O 5.236262 5.746607 6.106458 3.430994 1.199457 21 22 23 21 O 0.000000 22 O 2.283394 0.000000 23 O 2.275388 4.506210 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 0.794699 -0.693247 1.435775 2 6 0 1.241096 -1.346764 0.311971 3 6 0 1.214025 1.357461 0.283365 4 6 0 0.791022 0.705651 1.431921 5 1 0 0.237040 -1.258093 2.159695 6 1 0 0.254085 1.281010 2.161990 7 6 0 -0.332931 -0.696782 -1.080829 8 1 0 0.054084 -1.334678 -1.842208 9 6 0 -0.336411 0.679223 -1.081453 10 1 0 0.072980 1.311962 -1.831232 11 1 0 1.032669 2.411514 0.193154 12 1 0 1.095819 -2.408425 0.242723 13 6 0 2.344327 0.789365 -0.550271 14 1 0 2.262295 1.120917 -1.576146 15 1 0 3.271275 1.202518 -0.169172 16 6 0 2.410213 -0.765736 -0.457549 17 1 0 2.498903 -1.215328 -1.436183 18 1 0 3.301892 -1.040842 0.096026 19 6 0 -1.438272 -1.152424 -0.214502 20 6 0 -1.439294 1.143571 -0.206963 21 8 0 -2.022345 -0.007686 0.309696 22 8 0 -1.829152 -2.261166 -0.003984 23 8 0 -1.844989 2.244794 0.040859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374952 0.9082681 0.6768841 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 826.8216971210 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= 2.94D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.019608 -0.001152 -0.013400 Ang= 2.73 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) = -605.608485841 A.U. after 16 cycles NFock= 16 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 -0.007320283 0.007554477 -0.005376398 2 6 0.006073986 0.001505622 -0.001106273 3 6 0.000904665 -0.005321805 -0.004157296 4 6 0.006561432 -0.001763804 0.001388140 5 1 -0.004214187 0.004217503 0.001319082 6 1 -0.000657385 -0.006098369 0.000434095 7 6 -0.003652802 -0.001542749 0.009708885 8 1 -0.000040992 0.000201198 -0.000387634 9 6 -0.008099139 0.003523606 0.007979014 10 1 0.001406538 0.001811089 -0.003085330 11 1 -0.000915175 0.000539330 0.000866760 12 1 0.000790853 0.000241193 -0.000622213 13 6 0.000621946 -0.000074099 0.002151876 14 1 0.000566248 -0.000283420 -0.000097769 15 1 -0.000886313 -0.000467167 0.000637110 16 6 0.000041329 0.000550279 0.001317469 17 1 0.000767286 0.000328853 -0.001510911 18 1 0.000595780 0.000110897 0.000383904 19 6 0.015023301 -0.003042454 -0.004313728 20 6 0.005003123 0.012315111 -0.010556504 21 8 -0.010111392 -0.005447222 0.000605608 22 8 -0.007771319 0.003109348 -0.001540768 23 8 0.005312500 -0.011967417 0.005962882 ------------------------------------------------------------------- Cartesian Forces: Max 0.015023301 RMS 0.004792698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014137317 RMS 0.002362761 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15789 -0.00947 0.00359 0.00933 0.01114 Eigenvalues --- 0.01301 0.01760 0.01834 0.02297 0.02442 Eigenvalues --- 0.02667 0.02979 0.03208 0.03364 0.03733 Eigenvalues --- 0.04147 0.04515 0.04777 0.05189 0.05312 Eigenvalues --- 0.05620 0.05781 0.06625 0.07351 0.07913 Eigenvalues --- 0.08672 0.09068 0.09236 0.09701 0.10456 Eigenvalues --- 0.11065 0.13129 0.13653 0.13903 0.14822 Eigenvalues --- 0.15694 0.17020 0.22236 0.22756 0.24725 Eigenvalues --- 0.25752 0.28013 0.28407 0.29065 0.29392 Eigenvalues --- 0.29499 0.29664 0.29803 0.29864 0.29918 Eigenvalues --- 0.30108 0.30263 0.33204 0.34262 0.35081 Eigenvalues --- 0.36885 0.41001 0.42605 0.43985 0.54455 Eigenvalues --- 0.70716 0.75310 0.82774 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D33 D6 1 0.55343 0.50149 0.22438 0.14725 -0.14663 D3 R1 D46 D34 D20 1 -0.14325 -0.13161 -0.13059 0.12857 0.12325 RFO step: Lambda0=6.396876582D-04 Lambda=-1.24547681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.07639430 RMS(Int)= 0.00298617 Iteration 2 RMS(Cart)= 0.00359119 RMS(Int)= 0.00102167 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00102167 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59745 0.00678 0.00000 -0.00337 -0.00340 2.59405 R2 2.64355 -0.01152 0.00000 -0.03702 -0.03646 2.60710 R3 2.03011 -0.00143 0.00000 -0.00552 -0.00552 2.02459 R4 4.15737 -0.00492 0.00000 0.09350 0.09296 4.25033 R5 2.02917 0.00013 0.00000 0.00088 0.00088 2.03005 R6 2.86379 0.00069 0.00000 0.00690 0.00730 2.87109 R7 2.62050 -0.00223 0.00000 -0.02324 -0.02262 2.59788 R8 4.10840 -0.00141 0.00000 -0.03153 -0.03114 4.07726 R9 2.02832 0.00056 0.00000 0.00549 0.00549 2.03381 R10 2.86296 0.00178 0.00000 0.01275 0.01208 2.87504 R11 2.02857 -0.00117 0.00000 -0.00687 -0.00687 2.02170 R12 2.01448 -0.00021 0.00000 -0.00203 -0.00203 2.01245 R13 2.60028 0.00252 0.00000 -0.00928 -0.00939 2.59089 R14 2.79009 0.00428 0.00000 -0.00109 -0.00092 2.78917 R15 2.00892 0.00142 0.00000 0.00749 0.00749 2.01641 R16 2.80082 -0.00102 0.00000 0.02675 0.02661 2.82743 R17 2.04324 0.00030 0.00000 0.00151 0.00151 2.04475 R18 2.04856 0.00071 0.00000 0.00072 0.00072 2.04928 R19 2.94656 -0.00141 0.00000 0.00826 0.00786 2.95443 R20 2.04206 0.00079 0.00000 0.00173 0.00173 2.04379 R21 2.05035 0.00013 0.00000 0.00221 0.00221 2.05256 R22 2.62281 0.00066 0.00000 0.01069 0.01068 2.63349 R23 2.25695 -0.00326 0.00000 0.00823 0.00823 2.26518 R24 2.62684 0.00210 0.00000 -0.00518 -0.00524 2.62160 R25 2.26665 -0.01414 0.00000 -0.01513 -0.01513 2.25151 A1 2.06468 -0.00057 0.00000 0.00128 0.00026 2.06494 A2 2.05958 0.00609 0.00000 0.10587 0.10613 2.16570 A3 2.12501 -0.00525 0.00000 -0.09067 -0.09218 2.03283 A4 1.71609 0.00032 0.00000 0.00946 0.00829 1.72438 A5 2.07016 0.00133 0.00000 0.01477 0.01461 2.08477 A6 2.07535 -0.00083 0.00000 0.00840 0.00824 2.08359 A7 1.72590 -0.00091 0.00000 -0.02498 -0.02352 1.70238 A8 1.68828 0.00035 0.00000 -0.05055 -0.05070 1.63758 A9 2.03835 -0.00041 0.00000 0.00736 0.00528 2.04363 A10 1.72721 0.00072 0.00000 0.01921 0.01819 1.74540 A11 2.07107 -0.00013 0.00000 -0.00581 -0.00650 2.06457 A12 2.10258 -0.00014 0.00000 -0.00318 -0.00299 2.09960 A13 1.70429 0.00011 0.00000 0.00878 0.01011 1.71440 A14 1.64050 0.00000 0.00000 0.02100 0.02025 1.66075 A15 2.03538 -0.00008 0.00000 -0.01106 -0.01166 2.02372 A16 2.06181 0.00277 0.00000 0.01041 0.01049 2.07229 A17 2.13580 -0.00731 0.00000 -0.11866 -0.11898 2.01682 A18 2.05324 0.00473 0.00000 0.11226 0.11218 2.16542 A19 1.58643 -0.00059 0.00000 -0.03956 -0.03876 1.54767 A20 1.87292 0.00015 0.00000 0.01294 0.00944 1.88235 A21 1.64384 0.00135 0.00000 -0.03664 -0.03430 1.60954 A22 2.21303 0.00076 0.00000 0.01201 0.01254 2.22557 A23 2.10158 -0.00053 0.00000 -0.00661 -0.00847 2.09311 A24 1.88281 -0.00058 0.00000 0.02172 0.02099 1.90380 A25 1.88586 -0.00140 0.00000 -0.02148 -0.02379 1.86207 A26 1.55324 0.00084 0.00000 -0.00857 -0.00711 1.54613 A27 1.63337 0.00233 0.00000 0.08016 0.08078 1.71415 A28 2.20749 0.00108 0.00000 0.00520 0.00495 2.21244 A29 1.89116 -0.00132 0.00000 -0.01929 -0.01910 1.87206 A30 2.11324 -0.00045 0.00000 -0.00307 -0.00385 2.10939 A31 1.92889 0.00024 0.00000 0.00802 0.00801 1.93689 A32 1.87716 0.00037 0.00000 -0.01329 -0.01312 1.86404 A33 1.95280 -0.00072 0.00000 -0.00634 -0.00677 1.94604 A34 1.85621 0.00023 0.00000 0.00800 0.00799 1.86420 A35 1.94491 0.00013 0.00000 0.00935 0.00920 1.95411 A36 1.89977 -0.00020 0.00000 -0.00614 -0.00591 1.89386 A37 1.96057 -0.00072 0.00000 -0.00839 -0.00779 1.95278 A38 1.94299 -0.00006 0.00000 0.00559 0.00558 1.94857 A39 1.85222 0.00047 0.00000 -0.00068 -0.00108 1.85113 A40 1.94396 0.00051 0.00000 0.00772 0.00720 1.95116 A41 1.89436 -0.00029 0.00000 -0.00515 -0.00499 1.88937 A42 1.86410 0.00011 0.00000 0.00058 0.00068 1.86478 A43 1.85680 0.00095 0.00000 -0.01289 -0.01386 1.84294 A44 2.25872 0.00787 0.00000 0.07711 0.07711 2.33583 A45 2.16685 -0.00869 0.00000 -0.06245 -0.06244 2.10441 A46 1.84621 0.00333 0.00000 0.00417 0.00307 1.84928 A47 2.29326 -0.00042 0.00000 0.00218 0.00261 2.29587 A48 2.14327 -0.00281 0.00000 -0.00572 -0.00527 2.13800 A49 1.94572 -0.00260 0.00000 0.00058 -0.00055 1.94517 D1 -1.13508 -0.00019 0.00000 0.01677 0.01770 -1.11738 D2 -2.96648 0.00029 0.00000 0.03607 0.03608 -2.93040 D3 0.65356 0.00019 0.00000 -0.03465 -0.03474 0.61882 D4 1.73474 0.00002 0.00000 0.06667 0.06959 1.80433 D5 -0.09667 0.00050 0.00000 0.08598 0.08798 -0.00869 D6 -2.75981 0.00040 0.00000 0.01526 0.01716 -2.74265 D7 0.02154 0.00016 0.00000 0.05173 0.05138 0.07292 D8 2.88608 0.00179 0.00000 0.08712 0.08406 2.97014 D9 -2.83758 -0.00193 0.00000 -0.03288 -0.02790 -2.86548 D10 0.02696 -0.00031 0.00000 0.00252 0.00478 0.03175 D11 -3.03865 -0.00110 0.00000 -0.11830 -0.11874 3.12580 D12 0.98916 -0.00171 0.00000 -0.11845 -0.11894 0.87022 D13 -0.93410 -0.00161 0.00000 -0.13092 -0.13063 -1.06473 D14 -0.92949 0.00014 0.00000 -0.10689 -0.10753 -1.03702 D15 3.09832 -0.00047 0.00000 -0.10703 -0.10773 2.99059 D16 1.17506 -0.00037 0.00000 -0.11951 -0.11942 1.05564 D17 1.13945 -0.00040 0.00000 -0.11699 -0.11722 1.02223 D18 -1.11593 -0.00101 0.00000 -0.11713 -0.11742 -1.23334 D19 -3.03918 -0.00091 0.00000 -0.12960 -0.12911 3.11489 D20 -0.69295 0.00077 0.00000 0.00640 0.00655 -0.68640 D21 -2.88672 0.00070 0.00000 -0.00176 -0.00135 -2.88807 D22 1.37459 0.00032 0.00000 -0.00491 -0.00439 1.37019 D23 1.11170 0.00115 0.00000 -0.01052 -0.01203 1.09967 D24 -1.08208 0.00107 0.00000 -0.01868 -0.01993 -1.10201 D25 -3.10396 0.00070 0.00000 -0.02183 -0.02297 -3.12692 D26 2.91853 0.00020 0.00000 -0.06505 -0.06513 2.85340 D27 0.72475 0.00013 0.00000 -0.07321 -0.07303 0.65172 D28 -1.29713 -0.00025 0.00000 -0.07635 -0.07607 -1.37320 D29 1.11707 -0.00034 0.00000 0.00241 0.00123 1.11830 D30 -1.76070 0.00004 0.00000 0.00499 0.00405 -1.75665 D31 2.93001 0.00018 0.00000 0.02260 0.02210 2.95210 D32 0.05224 0.00056 0.00000 0.02518 0.02492 0.07716 D33 -0.62921 -0.00075 0.00000 -0.03375 -0.03355 -0.66276 D34 2.77621 -0.00037 0.00000 -0.03117 -0.03073 2.74548 D35 -0.98668 0.00077 0.00000 -0.09534 -0.09532 -1.08200 D36 3.05735 -0.00040 0.00000 -0.09246 -0.09268 2.96467 D37 0.94413 -0.00004 0.00000 -0.09023 -0.09108 0.85305 D38 -3.09398 0.00069 0.00000 -0.09639 -0.09608 3.09312 D39 0.95005 -0.00048 0.00000 -0.09351 -0.09344 0.85661 D40 -1.16317 -0.00012 0.00000 -0.09128 -0.09183 -1.25501 D41 1.13754 0.00076 0.00000 -0.09037 -0.08982 1.04772 D42 -1.10161 -0.00042 0.00000 -0.08748 -0.08718 -1.18879 D43 3.06835 -0.00006 0.00000 -0.08525 -0.08557 2.98277 D44 2.69804 0.00018 0.00000 0.01056 0.00983 2.70787 D45 -1.56577 0.00079 0.00000 0.01682 0.01609 -1.54968 D46 0.51970 0.00036 0.00000 -0.00299 -0.00320 0.51649 D47 0.90312 -0.00063 0.00000 -0.02443 -0.02360 0.87952 D48 2.92249 -0.00002 0.00000 -0.01817 -0.01735 2.90515 D49 -1.27523 -0.00046 0.00000 -0.03797 -0.03664 -1.31186 D50 -0.85297 -0.00074 0.00000 -0.04352 -0.04345 -0.89642 D51 1.16640 -0.00013 0.00000 -0.03726 -0.03719 1.12921 D52 -3.03131 -0.00056 0.00000 -0.05706 -0.05648 -3.08780 D53 0.00343 -0.00013 0.00000 0.11795 0.11670 0.12013 D54 1.79402 0.00038 0.00000 0.09122 0.08994 1.88396 D55 -1.74575 -0.00168 0.00000 0.04391 0.04309 -1.70266 D56 -1.82374 0.00015 0.00000 0.15415 0.15472 -1.66902 D57 -0.03315 0.00066 0.00000 0.12742 0.12796 0.09481 D58 2.71027 -0.00139 0.00000 0.08010 0.08110 2.79138 D59 1.75607 0.00122 0.00000 0.09022 0.08992 1.84599 D60 -2.73652 0.00173 0.00000 0.06349 0.06316 -2.67336 D61 0.00690 -0.00033 0.00000 0.01618 0.01631 0.02321 D62 1.87332 -0.00114 0.00000 -0.05706 -0.05973 1.81359 D63 -1.31084 0.00185 0.00000 -0.01270 -0.01435 -1.32519 D64 -2.77790 -0.00109 0.00000 -0.12556 -0.12529 -2.90319 D65 0.32112 0.00190 0.00000 -0.08120 -0.07990 0.24122 D66 -0.04129 -0.00169 0.00000 -0.06157 -0.06072 -0.10201 D67 3.05774 0.00130 0.00000 -0.01721 -0.01534 3.04240 D68 -1.89633 0.00307 0.00000 0.03164 0.03385 -1.86248 D69 1.27778 -0.00040 0.00000 0.00913 0.01102 1.28880 D70 0.02981 0.00220 0.00000 0.03521 0.03466 0.06447 D71 -3.07926 -0.00127 0.00000 0.01271 0.01184 -3.06742 D72 2.79883 0.00071 0.00000 -0.00652 -0.00618 2.79265 D73 -0.31024 -0.00276 0.00000 -0.02903 -0.02900 -0.33925 D74 0.11291 -0.00026 0.00000 0.01093 0.01053 0.12344 D75 2.30617 -0.00049 0.00000 0.01792 0.01755 2.32371 D76 -1.92962 -0.00024 0.00000 0.01994 0.01946 -1.91015 D77 -2.05651 -0.00014 0.00000 -0.00190 -0.00185 -2.05837 D78 0.13674 -0.00037 0.00000 0.00509 0.00516 0.14190 D79 2.18415 -0.00011 0.00000 0.00711 0.00708 2.19122 D80 2.18503 -0.00037 0.00000 -0.01336 -0.01336 2.17167 D81 -1.90490 -0.00060 0.00000 -0.00636 -0.00635 -1.91125 D82 0.14250 -0.00034 0.00000 -0.00435 -0.00443 0.13807 D83 0.06228 0.00306 0.00000 0.08649 0.08481 0.14709 D84 -3.03957 -0.00022 0.00000 0.04088 0.04271 -2.99686 D85 -0.05782 -0.00332 0.00000 -0.07696 -0.07596 -0.13378 D86 3.05475 -0.00018 0.00000 -0.05671 -0.05554 2.99921 Item Value Threshold Converged? Maximum Force 0.014137 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.311305 0.001800 NO RMS Displacement 0.076812 0.001200 NO Predicted change in Energy=-7.231684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658120 -1.891859 0.105927 2 6 0 -1.348144 -2.181265 0.396699 3 6 0 -2.098290 0.403188 0.296074 4 6 0 -3.049975 -0.569080 0.098832 5 1 0 -3.352511 -2.597859 -0.302991 6 1 0 -4.028630 -0.379736 -0.289669 7 6 0 -0.374869 -1.178618 -1.365752 8 1 0 0.572343 -1.475881 -0.980355 9 6 0 -0.877606 0.093737 -1.455893 10 1 0 -0.364705 1.000828 -1.226344 11 1 0 -2.371143 1.428327 0.114577 12 1 0 -0.974279 -3.172576 0.219076 13 6 0 -0.968674 0.180985 1.290693 14 1 0 -0.106085 0.783433 1.038110 15 1 0 -1.324986 0.531356 2.253123 16 6 0 -0.606537 -1.334637 1.417264 17 1 0 0.461611 -1.497541 1.370102 18 1 0 -0.935248 -1.682682 2.392239 19 6 0 -1.085006 -2.047055 -2.324916 20 6 0 -1.971308 0.067676 -2.476571 21 8 0 -2.098378 -1.257873 -2.865604 22 8 0 -0.949245 -3.186585 -2.671146 23 8 0 -2.644495 0.936909 -2.935704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372714 0.000000 3 C 2.369980 2.692999 0.000000 4 C 1.379617 2.363069 1.374741 0.000000 5 H 1.071368 2.163471 3.307300 2.090199 0.000000 6 H 2.078776 3.301759 2.163857 1.069837 2.318918 7 C 2.808521 2.249177 2.869487 3.110102 3.465553 8 H 3.433502 2.466194 3.506059 3.886916 4.137890 9 C 3.090647 2.971386 2.157595 2.752396 3.833930 10 H 3.924581 3.705014 2.383327 3.381032 4.767610 11 H 3.332577 3.762350 1.076244 2.109668 4.165048 12 H 2.118575 1.074255 3.749056 3.331841 2.501768 13 C 2.924821 2.554104 1.521405 2.512955 3.993054 14 H 3.813009 3.277736 2.159650 3.373133 4.875548 15 H 3.501380 3.287120 2.108191 2.971113 4.520681 16 C 2.497818 1.519313 2.549986 2.880057 3.477842 17 H 3.389152 2.165688 3.364432 3.848299 4.307838 18 H 2.870412 2.097915 3.177645 3.312385 3.734297 19 C 2.899615 2.737598 3.728273 3.452545 3.087578 20 C 3.313726 3.701587 2.795756 2.863857 3.706378 21 O 3.089538 3.472481 3.571461 3.188707 3.152046 22 O 3.508376 3.252916 4.796995 4.351686 3.424973 23 O 4.153749 4.744306 3.320781 3.411865 4.463972 6 7 8 9 10 6 H 0.000000 7 C 3.891804 0.000000 8 H 4.779910 1.064944 0.000000 9 C 3.393112 1.371042 2.189107 0.000000 10 H 4.025875 2.183923 2.659446 1.067040 0.000000 11 H 2.485915 3.601757 4.277548 2.545224 2.450841 12 H 4.169873 2.616647 2.590260 3.672011 4.458488 13 C 3.489310 3.042668 3.205869 2.749480 2.715216 14 H 4.301433 3.114553 3.104669 2.700181 2.289519 15 H 3.821724 4.113757 4.252557 3.761444 3.639950 16 C 3.941596 2.796997 2.675497 3.220056 3.535752 17 H 4.915953 2.878595 2.353163 3.508834 3.696779 18 H 4.296430 3.832832 3.699998 4.238762 4.541023 19 C 3.948051 1.475965 2.209274 2.319743 3.318928 20 C 3.035670 2.309932 3.330374 1.496211 2.239423 21 O 3.336531 2.286115 3.276345 2.303132 3.285502 22 O 4.799213 2.462903 2.846139 3.498925 4.468060 23 O 3.263570 3.477270 4.471352 2.454114 2.850165 11 12 13 14 15 11 H 0.000000 12 H 4.809414 0.000000 13 C 2.214956 3.520620 0.000000 14 H 2.529681 4.132141 1.082036 0.000000 15 H 2.544087 4.240219 1.084431 1.739403 0.000000 16 C 3.527718 2.224615 1.563417 2.209170 2.167200 17 H 4.261636 2.488450 2.206688 2.373887 2.843955 18 H 4.114355 2.635136 2.165127 2.933071 2.252379 19 C 4.436616 2.784053 4.248567 4.503320 5.259680 20 C 2.953860 4.331259 3.900050 4.042814 4.796117 21 O 4.021388 3.800649 4.541074 4.834785 5.477302 22 O 5.574896 2.890364 5.199718 5.498230 6.181641 23 O 3.101682 5.443356 4.608929 4.717868 5.369311 16 17 18 19 20 16 C 0.000000 17 H 1.081528 0.000000 18 H 1.086168 1.740764 0.000000 19 C 3.839321 4.043160 4.733576 0.000000 20 C 4.357870 4.813096 5.276597 2.297959 0.000000 21 O 4.535906 4.955016 5.401689 1.393583 1.387290 22 O 4.501362 4.601637 5.282024 1.198680 3.416531 23 O 5.316157 5.840754 6.178249 3.421858 1.191449 21 22 23 21 O 0.000000 22 O 2.253497 0.000000 23 O 2.262792 4.466213 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 0.814952 -0.558411 1.490520 2 6 0 1.227761 -1.315429 0.422411 3 6 0 1.266505 1.366724 0.184089 4 6 0 0.877820 0.815494 1.381997 5 1 0 0.269398 -0.946964 2.326717 6 1 0 0.397596 1.362810 2.165820 7 6 0 -0.317769 -0.666310 -1.077182 8 1 0 0.146412 -1.302522 -1.794033 9 6 0 -0.354172 0.704248 -1.076764 10 1 0 0.010524 1.353028 -1.841392 11 1 0 1.144593 2.427236 0.047149 12 1 0 1.008802 -2.366976 0.404299 13 6 0 2.361003 0.709993 -0.643832 14 1 0 2.262225 0.967174 -1.690208 15 1 0 3.302994 1.127577 -0.305798 16 6 0 2.396225 -0.837323 -0.422823 17 1 0 2.457868 -1.375339 -1.359008 18 1 0 3.293173 -1.080327 0.139488 19 6 0 -1.423754 -1.178581 -0.244805 20 6 0 -1.491889 1.117880 -0.197471 21 8 0 -2.006500 -0.054324 0.337025 22 8 0 -1.849729 -2.274872 -0.013454 23 8 0 -1.947980 2.189770 0.052695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419719 0.8857853 0.6705118 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 824.2125591840 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.015413 -0.004389 -0.001300 Ang= 1.84 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) = -605.607197548 A.U. after 14 cycles NFock= 14 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 -0.000768894 -0.001492250 0.004008067 2 6 0.006928895 -0.004587444 -0.007685350 3 6 -0.000861940 0.012758333 -0.004107472 4 6 -0.004191734 -0.004558480 -0.000815497 5 1 0.006445099 -0.006921894 0.000031868 6 1 0.000517326 0.011538224 -0.001185378 7 6 0.003675795 -0.015915534 0.006563742 8 1 0.001650386 0.002341269 -0.002095892 9 6 -0.010470184 0.003788801 0.003811316 10 1 0.000227831 -0.000920212 -0.002274023 11 1 0.000561273 -0.000578127 0.001099391 12 1 -0.000388894 -0.000178443 0.001480498 13 6 -0.002059297 -0.003092662 0.000201671 14 1 0.000057795 -0.000895010 -0.000823790 15 1 0.000425894 0.000069880 0.000170031 16 6 -0.004039203 0.001172987 0.001956580 17 1 -0.000530058 0.000412283 -0.002024290 18 1 0.001148920 0.000188759 -0.000136145 19 6 -0.003863973 -0.008279105 -0.008857093 20 6 0.005906075 0.001146887 -0.000256797 21 8 -0.004539745 0.003125492 -0.000507647 22 8 0.004179802 0.010160015 0.008996548 23 8 -0.000011171 0.000716231 0.002449665 ------------------------------------------------------------------- Cartesian Forces: Max 0.015915534 RMS 0.004727231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013480883 RMS 0.002769041 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 --- -0.15759 -0.00310 0.00326 0.01026 0.01147 Eigenvalues --- 0.01313 0.01764 0.01854 0.02377 0.02503 Eigenvalues --- 0.02730 0.03029 0.03252 0.03378 0.03720 Eigenvalues --- 0.04155 0.04606 0.04799 0.05228 0.05318 Eigenvalues --- 0.05783 0.05796 0.06698 0.07738 0.08041 Eigenvalues --- 0.08704 0.09058 0.09659 0.10090 0.10462 Eigenvalues --- 0.11529 0.13017 0.13668 0.13956 0.14810 Eigenvalues --- 0.15806 0.17321 0.22535 0.22663 0.24505 Eigenvalues --- 0.25839 0.28116 0.28476 0.29052 0.29399 Eigenvalues --- 0.29544 0.29661 0.29837 0.29869 0.29919 Eigenvalues --- 0.30113 0.30255 0.33241 0.34374 0.35113 Eigenvalues --- 0.36853 0.40978 0.42606 0.43208 0.54208 Eigenvalues --- 0.71001 0.75068 0.82719 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D33 1 -0.55095 -0.50174 -0.22667 0.14936 -0.14904 D3 R1 D46 D34 D20 1 0.14415 0.13327 0.12930 -0.12834 -0.12421 RFO step: Lambda0=7.317759762D-05 Lambda=-7.17161073D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.08918822 RMS(Int)= 0.00360617 Iteration 2 RMS(Cart)= 0.00427318 RMS(Int)= 0.00108707 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00108706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59405 0.00042 0.00000 0.02060 0.02026 2.61431 R2 2.60710 0.01348 0.00000 0.04020 0.03925 2.64634 R3 2.02459 0.00037 0.00000 0.00088 0.00088 2.02548 R4 4.25033 -0.00460 0.00000 0.01895 0.01959 4.26992 R5 2.03005 -0.00022 0.00000 -0.00237 -0.00237 2.02767 R6 2.87109 -0.00095 0.00000 -0.00656 -0.00650 2.86458 R7 2.59788 0.00240 0.00000 0.00816 0.00755 2.60543 R8 4.07726 -0.00357 0.00000 -0.06430 -0.06479 4.01247 R9 2.03381 -0.00088 0.00000 -0.00237 -0.00237 2.03143 R10 2.87504 -0.00006 0.00000 0.00071 0.00122 2.87626 R11 2.02170 0.00200 0.00000 0.01165 0.01165 2.03334 R12 2.01245 0.00006 0.00000 -0.00431 -0.00431 2.00814 R13 2.59089 0.00612 0.00000 -0.00025 0.00006 2.59095 R14 2.78917 -0.00240 0.00000 -0.01069 -0.01036 2.77881 R15 2.01641 -0.00116 0.00000 0.00119 0.00119 2.01760 R16 2.82743 -0.00503 0.00000 -0.01139 -0.01162 2.81581 R17 2.04475 -0.00026 0.00000 0.00076 0.00076 2.04551 R18 2.04928 0.00003 0.00000 0.00089 0.00089 2.05017 R19 2.95443 0.00081 0.00000 -0.01255 -0.01178 2.94265 R20 2.04379 -0.00050 0.00000 -0.00163 -0.00163 2.04216 R21 2.05256 -0.00053 0.00000 -0.00362 -0.00362 2.04895 R22 2.63349 0.00568 0.00000 0.01772 0.01776 2.65125 R23 2.26518 -0.01178 0.00000 -0.00998 -0.00998 2.25519 R24 2.62160 0.00206 0.00000 0.01689 0.01661 2.63821 R25 2.25151 -0.00042 0.00000 0.00694 0.00694 2.25845 A1 2.06494 0.00069 0.00000 0.00337 0.00352 2.06847 A2 2.16570 -0.01000 0.00000 -0.10674 -0.10696 2.05874 A3 2.03283 0.00906 0.00000 0.10255 0.10240 2.13523 A4 1.72438 -0.00019 0.00000 0.01185 0.01106 1.73543 A5 2.08477 -0.00008 0.00000 -0.00576 -0.00665 2.07812 A6 2.08359 -0.00131 0.00000 -0.00226 -0.00159 2.08200 A7 1.70238 0.00069 0.00000 -0.01099 -0.00935 1.69303 A8 1.63758 -0.00032 0.00000 -0.02275 -0.02399 1.61359 A9 2.04363 0.00133 0.00000 0.01673 0.01694 2.06056 A10 1.74540 -0.00092 0.00000 -0.04351 -0.04370 1.70170 A11 2.06457 0.00062 0.00000 0.00481 0.00474 2.06931 A12 2.09960 -0.00133 0.00000 0.00400 0.00447 2.10407 A13 1.71440 0.00137 0.00000 0.04804 0.05028 1.76468 A14 1.66075 -0.00106 0.00000 0.01526 0.01322 1.67397 A15 2.02372 0.00100 0.00000 -0.01711 -0.01750 2.00622 A16 2.07229 -0.00201 0.00000 -0.01179 -0.01232 2.05997 A17 2.01682 0.01218 0.00000 0.13128 0.13026 2.14708 A18 2.16542 -0.01034 0.00000 -0.12639 -0.12545 2.03997 A19 1.54767 0.00113 0.00000 0.05294 0.05492 1.60259 A20 1.88235 0.00030 0.00000 -0.03944 -0.04296 1.83940 A21 1.60954 -0.00026 0.00000 -0.06477 -0.06432 1.54522 A22 2.22557 -0.00135 0.00000 -0.01568 -0.01660 2.20898 A23 2.09311 0.00225 0.00000 0.04268 0.04339 2.13650 A24 1.90380 -0.00124 0.00000 -0.00926 -0.01025 1.89356 A25 1.86207 0.00178 0.00000 0.03847 0.03414 1.89621 A26 1.54613 0.00019 0.00000 -0.00428 -0.00258 1.54355 A27 1.71415 -0.00123 0.00000 0.01155 0.01281 1.72696 A28 2.21244 -0.00132 0.00000 0.00600 0.00488 2.21732 A29 1.87206 0.00133 0.00000 0.01024 0.01095 1.88301 A30 2.10939 -0.00043 0.00000 -0.03796 -0.03851 2.07088 A31 1.93689 -0.00103 0.00000 -0.00813 -0.00792 1.92898 A32 1.86404 -0.00030 0.00000 -0.00200 -0.00198 1.86205 A33 1.94604 0.00261 0.00000 0.01805 0.01776 1.96380 A34 1.86420 0.00059 0.00000 0.00805 0.00798 1.87218 A35 1.95411 -0.00161 0.00000 -0.01442 -0.01467 1.93944 A36 1.89386 -0.00027 0.00000 -0.00125 -0.00082 1.89304 A37 1.95278 0.00162 0.00000 -0.00153 -0.00272 1.95006 A38 1.94857 -0.00164 0.00000 -0.01192 -0.01161 1.93696 A39 1.85113 0.00049 0.00000 0.01276 0.01311 1.86424 A40 1.95116 -0.00051 0.00000 -0.00622 -0.00633 1.94483 A41 1.88937 -0.00039 0.00000 0.00127 0.00193 1.89130 A42 1.86478 0.00047 0.00000 0.00766 0.00754 1.87232 A43 1.84294 0.00038 0.00000 0.01357 0.01370 1.85664 A44 2.33583 -0.00910 0.00000 -0.02107 -0.02148 2.31435 A45 2.10441 0.00872 0.00000 0.00740 0.00689 2.11130 A46 1.84928 0.00096 0.00000 0.00350 0.00307 1.85235 A47 2.29587 -0.00258 0.00000 -0.00340 -0.00322 2.29264 A48 2.13800 0.00163 0.00000 0.00001 0.00019 2.13818 A49 1.94517 -0.00157 0.00000 -0.02169 -0.02139 1.92377 D1 -1.11738 0.00058 0.00000 0.01296 0.01518 -1.10220 D2 -2.93040 -0.00010 0.00000 0.02037 0.02146 -2.90894 D3 0.61882 -0.00024 0.00000 -0.00727 -0.00682 0.61200 D4 1.80433 0.00043 0.00000 0.02194 0.02281 1.82715 D5 -0.00869 -0.00024 0.00000 0.02936 0.02910 0.02041 D6 -2.74265 -0.00039 0.00000 0.00172 0.00081 -2.74184 D7 0.07292 -0.00078 0.00000 0.00384 0.00371 0.07662 D8 2.97014 -0.00298 0.00000 -0.04316 -0.04682 2.92332 D9 -2.86548 0.00168 0.00000 0.02096 0.02256 -2.84292 D10 0.03175 -0.00052 0.00000 -0.02604 -0.02797 0.00378 D11 3.12580 -0.00028 0.00000 -0.12731 -0.12642 2.99938 D12 0.87022 0.00065 0.00000 -0.12225 -0.11928 0.75094 D13 -1.06473 0.00201 0.00000 -0.08264 -0.08301 -1.14774 D14 -1.03702 -0.00023 0.00000 -0.13323 -0.13310 -1.17012 D15 2.99059 0.00070 0.00000 -0.12817 -0.12596 2.86463 D16 1.05564 0.00206 0.00000 -0.08857 -0.08970 0.96594 D17 1.02223 0.00116 0.00000 -0.12200 -0.12130 0.90093 D18 -1.23334 0.00210 0.00000 -0.11694 -0.11416 -1.34750 D19 3.11489 0.00346 0.00000 -0.07734 -0.07789 3.03700 D20 -0.68640 -0.00001 0.00000 -0.01321 -0.01311 -0.69951 D21 -2.88807 0.00068 0.00000 0.00567 0.00629 -2.88178 D22 1.37019 0.00069 0.00000 -0.00477 -0.00426 1.36593 D23 1.09967 -0.00068 0.00000 -0.01330 -0.01465 1.08502 D24 -1.10201 0.00002 0.00000 0.00558 0.00476 -1.09725 D25 -3.12692 0.00002 0.00000 -0.00486 -0.00580 -3.13272 D26 2.85340 0.00015 0.00000 -0.03517 -0.03575 2.81764 D27 0.65172 0.00084 0.00000 -0.01629 -0.01635 0.63537 D28 -1.37320 0.00085 0.00000 -0.02673 -0.02690 -1.40010 D29 1.11830 -0.00047 0.00000 0.01481 0.01216 1.13046 D30 -1.75665 -0.00157 0.00000 0.02581 0.02226 -1.73439 D31 2.95210 0.00081 0.00000 0.04685 0.04645 2.99855 D32 0.07716 -0.00029 0.00000 0.05784 0.05654 0.13370 D33 -0.66276 0.00179 0.00000 0.02295 0.02275 -0.64001 D34 2.74548 0.00069 0.00000 0.03395 0.03285 2.77832 D35 -1.08200 -0.00062 0.00000 -0.14262 -0.14409 -1.22609 D36 2.96467 0.00035 0.00000 -0.15530 -0.15584 2.80883 D37 0.85305 0.00083 0.00000 -0.11690 -0.11715 0.73590 D38 3.09312 -0.00142 0.00000 -0.14978 -0.15053 2.94260 D39 0.85661 -0.00045 0.00000 -0.16246 -0.16228 0.69433 D40 -1.25501 0.00002 0.00000 -0.12406 -0.12359 -1.37859 D41 1.04772 -0.00247 0.00000 -0.14386 -0.14546 0.90226 D42 -1.18879 -0.00150 0.00000 -0.15654 -0.15721 -1.34600 D43 2.98277 -0.00103 0.00000 -0.11814 -0.11852 2.86425 D44 2.70787 -0.00109 0.00000 -0.04454 -0.04504 2.66283 D45 -1.54968 -0.00110 0.00000 -0.04035 -0.04081 -1.59049 D46 0.51649 -0.00016 0.00000 -0.03304 -0.03304 0.48345 D47 0.87952 0.00099 0.00000 -0.00358 -0.00265 0.87687 D48 2.90515 0.00098 0.00000 0.00061 0.00158 2.90673 D49 -1.31186 0.00192 0.00000 0.00791 0.00935 -1.30251 D50 -0.89642 -0.00021 0.00000 -0.06237 -0.06240 -0.95882 D51 1.12921 -0.00022 0.00000 -0.05818 -0.05817 1.07104 D52 -3.08780 0.00072 0.00000 -0.05087 -0.05041 -3.13820 D53 0.12013 0.00004 0.00000 0.14115 0.14125 0.26137 D54 1.88396 0.00115 0.00000 0.16971 0.16862 2.05258 D55 -1.70266 0.00019 0.00000 0.10893 0.10799 -1.59467 D56 -1.66902 -0.00108 0.00000 0.11102 0.11187 -1.55716 D57 0.09481 0.00003 0.00000 0.13959 0.13924 0.23405 D58 2.79138 -0.00093 0.00000 0.07881 0.07861 2.86999 D59 1.84599 -0.00061 0.00000 0.04901 0.05031 1.89630 D60 -2.67336 0.00050 0.00000 0.07757 0.07768 -2.59568 D61 0.02321 -0.00046 0.00000 0.01680 0.01705 0.04026 D62 1.81359 -0.00012 0.00000 -0.09502 -0.09642 1.71717 D63 -1.32519 0.00024 0.00000 -0.05143 -0.05256 -1.37775 D64 -2.90319 0.00111 0.00000 -0.06964 -0.07060 -2.97379 D65 0.24122 0.00147 0.00000 -0.02605 -0.02675 0.21447 D66 -0.10201 -0.00014 0.00000 -0.02654 -0.02643 -0.12844 D67 3.04240 0.00022 0.00000 0.01705 0.01743 3.05983 D68 -1.86248 -0.00074 0.00000 -0.04999 -0.04725 -1.90974 D69 1.28880 -0.00178 0.00000 -0.06260 -0.06033 1.22847 D70 0.06447 0.00107 0.00000 -0.00118 -0.00180 0.06267 D71 -3.06742 0.00002 0.00000 -0.01379 -0.01489 -3.08231 D72 2.79265 -0.00014 0.00000 -0.04517 -0.04463 2.74802 D73 -0.33925 -0.00118 0.00000 -0.05777 -0.05771 -0.39696 D74 0.12344 0.00036 0.00000 0.03329 0.03331 0.15676 D75 2.32371 -0.00095 0.00000 0.01128 0.01095 2.33466 D76 -1.91015 -0.00092 0.00000 0.01783 0.01768 -1.89247 D77 -2.05837 0.00095 0.00000 0.04116 0.04149 -2.01688 D78 0.14190 -0.00036 0.00000 0.01915 0.01912 0.16102 D79 2.19122 -0.00033 0.00000 0.02570 0.02585 2.21708 D80 2.17167 0.00135 0.00000 0.04056 0.04080 2.21247 D81 -1.91125 0.00003 0.00000 0.01855 0.01844 -1.89281 D82 0.13807 0.00006 0.00000 0.02510 0.02517 0.16325 D83 0.14709 0.00076 0.00000 0.02458 0.02405 0.17113 D84 -2.99686 0.00043 0.00000 -0.01200 -0.01366 -3.01052 D85 -0.13378 -0.00102 0.00000 -0.01378 -0.01285 -0.14663 D86 2.99921 -0.00013 0.00000 -0.00262 -0.00123 2.99798 Item Value Threshold Converged? Maximum Force 0.013481 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.479435 0.001800 NO RMS Displacement 0.089135 0.001200 NO Predicted change in Energy=-5.417298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693501 -1.843137 0.050800 2 6 0 -1.386604 -2.180857 0.353870 3 6 0 -2.069339 0.441632 0.309179 4 6 0 -3.057258 -0.491028 0.074503 5 1 0 -3.320643 -2.598142 -0.379887 6 1 0 -3.984260 -0.126030 -0.331968 7 6 0 -0.329627 -1.133634 -1.346616 8 1 0 0.623855 -1.334992 -0.922845 9 6 0 -0.934596 0.092306 -1.451153 10 1 0 -0.479446 1.048069 -1.312334 11 1 0 -2.309195 1.483565 0.197625 12 1 0 -1.039659 -3.171910 0.133034 13 6 0 -0.940135 0.143724 1.285288 14 1 0 -0.050658 0.699482 1.017632 15 1 0 -1.264560 0.503262 2.256108 16 6 0 -0.636949 -1.379374 1.399580 17 1 0 0.424602 -1.575480 1.349756 18 1 0 -0.983155 -1.724907 2.367236 19 6 0 -0.989919 -2.060510 -2.277867 20 6 0 -2.053479 -0.031204 -2.427438 21 8 0 -2.100830 -1.377218 -2.794927 22 8 0 -0.767374 -3.192017 -2.585051 23 8 0 -2.811547 0.781593 -2.866760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383432 0.000000 3 C 2.382542 2.710272 0.000000 4 C 1.400385 2.392625 1.378735 0.000000 5 H 1.071836 2.110221 3.358690 2.171582 0.000000 6 H 2.181977 3.382381 2.097673 1.075999 2.560082 7 C 2.836206 2.259542 2.872233 3.142053 3.467784 8 H 3.494430 2.527337 3.453632 3.906094 4.177249 9 C 3.015882 2.937633 2.123309 2.678357 3.752244 10 H 3.888348 3.745015 2.350496 3.307152 4.715582 11 H 3.352043 3.782006 1.074988 2.115130 4.244629 12 H 2.123109 1.072999 3.761510 3.355780 2.407319 13 C 2.923331 2.543728 1.522051 2.520143 3.994678 14 H 3.792662 3.243715 2.154870 3.368449 4.849761 15 H 3.522902 3.292096 2.107605 2.993623 4.560115 16 C 2.502736 1.515871 2.560620 2.898773 3.442980 17 H 3.388435 2.153773 3.372134 3.863374 4.250219 18 H 2.881863 2.103403 3.179510 3.328811 3.711210 19 C 2.893464 2.664185 3.757482 3.502971 3.053464 20 C 3.135983 3.577905 2.777210 2.734724 3.519564 21 O 2.943892 3.327293 3.597872 3.151780 2.968335 22 O 3.532302 3.169093 4.824426 4.428559 3.425583 23 O 3.926232 4.602068 3.279183 3.214182 4.226857 6 7 8 9 10 6 H 0.000000 7 C 3.924426 0.000000 8 H 4.800568 1.062664 0.000000 9 C 3.255871 1.371074 2.178315 0.000000 10 H 3.824049 2.187110 2.654799 1.067669 0.000000 11 H 2.382668 3.626721 4.219301 2.558045 2.411974 12 H 4.261958 2.616883 2.693775 3.629847 4.495682 13 C 3.457597 2.988525 3.083588 2.736929 2.788856 14 H 4.239824 3.004631 2.891281 2.691636 2.394601 15 H 3.806693 4.066097 4.129289 3.744535 3.694184 16 C 3.971601 2.774243 2.642963 3.221973 3.643043 17 H 4.936311 2.834521 2.293959 3.531857 3.845392 18 H 4.341513 3.816988 3.682274 4.229032 4.634906 19 C 4.061380 1.470481 2.228616 2.306758 3.294860 20 C 2.850948 2.314129 3.336432 1.490062 2.210400 21 O 3.343493 2.300891 3.306113 2.307668 3.272459 22 O 4.982471 2.441779 2.854293 3.478572 4.436332 23 O 2.936700 3.484087 4.478921 2.449900 2.815306 11 12 13 14 15 11 H 0.000000 12 H 4.825903 0.000000 13 C 2.202841 3.511556 0.000000 14 H 2.527486 4.092470 1.082440 0.000000 15 H 2.507908 4.250284 1.084901 1.745245 0.000000 16 C 3.526686 2.231479 1.557181 2.193459 2.161447 17 H 4.261315 2.484565 2.195980 2.347687 2.827705 18 H 4.093883 2.662456 2.159686 2.927224 2.248616 19 C 4.519847 2.655208 4.190131 4.400009 5.215868 20 C 3.041524 4.177066 3.880008 4.051382 4.779502 21 O 4.145222 3.594435 4.506510 4.801197 5.454219 22 O 5.655224 2.731763 5.112390 5.351333 6.110572 23 O 3.183643 5.269586 4.598757 4.766314 5.358583 16 17 18 19 20 16 C 0.000000 17 H 1.080663 0.000000 18 H 1.084255 1.743381 0.000000 19 C 3.756614 3.923745 4.657216 0.000000 20 C 4.297695 4.774187 5.196452 2.295999 0.000000 21 O 4.442616 4.857521 5.293204 1.402983 1.396081 22 O 4.379494 4.417771 5.169538 1.193397 3.416086 23 O 5.253600 5.814419 6.084429 3.426758 1.195120 21 22 23 21 O 0.000000 22 O 2.261780 0.000000 23 O 2.273927 4.477452 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 0.698104 -0.379023 1.538789 2 6 0 1.095839 -1.289729 0.576341 3 6 0 1.337007 1.354935 0.034895 4 6 0 0.867136 0.986364 1.277589 5 1 0 0.100124 -0.737301 2.352969 6 1 0 0.413845 1.758096 1.874858 7 6 0 -0.315247 -0.707833 -1.089722 8 1 0 0.180582 -1.347091 -1.778749 9 6 0 -0.316758 0.663175 -1.103071 10 1 0 0.002435 1.298985 -1.899173 11 1 0 1.344024 2.398458 -0.223192 12 1 0 0.780683 -2.311668 0.663769 13 6 0 2.382737 0.510057 -0.678735 14 1 0 2.295302 0.624386 -1.751563 15 1 0 3.351459 0.904556 -0.390711 16 6 0 2.319177 -0.990442 -0.267305 17 1 0 2.361722 -1.638779 -1.130834 18 1 0 3.185179 -1.213505 0.345796 19 6 0 -1.433239 -1.167349 -0.252314 20 6 0 -1.419588 1.128316 -0.215549 21 8 0 -1.972046 -0.021445 0.351800 22 8 0 -1.866630 -2.252002 -0.007577 23 8 0 -1.824620 2.225077 0.032193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362310 0.9163549 0.6854618 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 828.3757689238 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 0.032142 0.006971 0.017487 Ang= 4.27 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) = -605.606435998 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004017790 0.001759176 0.004321789 2 6 -0.002616377 0.008226718 -0.005602291 3 6 0.007313833 0.000943072 0.001513741 4 6 0.000295088 -0.008946468 -0.001887832 5 1 -0.003945137 0.004729741 -0.001570886 6 1 -0.000173208 -0.008600428 0.001050778 7 6 -0.006797876 -0.008712267 0.005674827 8 1 0.002553601 -0.000908418 -0.004072395 9 6 -0.005718882 0.014613635 0.001170915 10 1 0.001898235 -0.001128067 0.000195907 11 1 -0.000000568 -0.000507581 -0.002101681 12 1 -0.000559882 -0.000837079 0.002893003 13 6 -0.000628416 0.000201112 0.000978355 14 1 -0.000407506 0.000664882 0.000147557 15 1 0.001231259 0.000610081 -0.000112978 16 6 -0.002359552 -0.000170207 0.000506490 17 1 0.000181930 0.000428679 0.000189034 18 1 0.000631042 -0.001079669 0.000613656 19 6 -0.006238516 -0.005947600 -0.002578561 20 6 -0.001482399 -0.000708578 -0.008419046 21 8 0.004040623 0.008975155 0.001879604 22 8 0.003972025 0.000826671 0.001219276 23 8 0.004792891 -0.004432563 0.003990738 ------------------------------------------------------------------- Cartesian Forces: Max 0.014613635 RMS 0.004149289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012024303 RMS 0.002293727 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 --- -0.15648 -0.00215 0.00427 0.01030 0.01144 Eigenvalues --- 0.01339 0.01769 0.01853 0.02390 0.02516 Eigenvalues --- 0.02774 0.03065 0.03248 0.03570 0.03739 Eigenvalues --- 0.04169 0.04640 0.04827 0.05238 0.05320 Eigenvalues --- 0.05798 0.05876 0.06818 0.07696 0.08216 Eigenvalues --- 0.08677 0.09055 0.09671 0.10395 0.10475 Eigenvalues --- 0.12208 0.12998 0.13660 0.13937 0.14754 Eigenvalues --- 0.15825 0.17267 0.22457 0.22682 0.24632 Eigenvalues --- 0.25868 0.28226 0.28585 0.29150 0.29395 Eigenvalues --- 0.29549 0.29661 0.29838 0.29879 0.29950 Eigenvalues --- 0.30155 0.30251 0.33544 0.34384 0.35141 Eigenvalues --- 0.36860 0.40854 0.42506 0.43087 0.54103 Eigenvalues --- 0.71007 0.74996 0.82762 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D33 1 0.54829 0.50646 0.22424 -0.14978 0.14804 D3 R1 D46 D34 D20 1 -0.14333 -0.13782 -0.12893 0.12761 0.12582 RFO step: Lambda0=3.945979560D-04 Lambda=-5.51213042D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09355554 RMS(Int)= 0.00324498 Iteration 2 RMS(Cart)= 0.00455778 RMS(Int)= 0.00112369 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00112369 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61431 -0.00552 0.00000 -0.01189 -0.01201 2.60230 R2 2.64634 -0.01202 0.00000 -0.00971 -0.00988 2.63646 R3 2.02548 -0.00039 0.00000 0.00075 0.00075 2.02623 R4 4.26992 -0.00086 0.00000 -0.04676 -0.04665 4.22326 R5 2.02767 0.00000 0.00000 0.00107 0.00107 2.02874 R6 2.86458 0.00036 0.00000 0.00214 0.00246 2.86704 R7 2.60543 0.00701 0.00000 -0.00234 -0.00239 2.60304 R8 4.01247 -0.00132 0.00000 0.09489 0.09438 4.10685 R9 2.03143 -0.00027 0.00000 -0.00074 -0.00074 2.03069 R10 2.87626 -0.00068 0.00000 -0.00561 -0.00531 2.87095 R11 2.03334 -0.00317 0.00000 -0.00515 -0.00515 2.02819 R12 2.00814 0.00084 0.00000 0.00363 0.00363 2.01178 R13 2.59095 0.00678 0.00000 0.00583 0.00535 2.59631 R14 2.77881 0.00095 0.00000 0.01127 0.01152 2.79032 R15 2.01760 -0.00018 0.00000 -0.00286 -0.00286 2.01474 R16 2.81581 -0.00155 0.00000 -0.00653 -0.00668 2.80913 R17 2.04551 -0.00003 0.00000 -0.00100 -0.00100 2.04452 R18 2.05017 -0.00027 0.00000 -0.00025 -0.00025 2.04991 R19 2.94265 -0.00046 0.00000 0.00107 0.00190 2.94454 R20 2.04216 0.00009 0.00000 0.00097 0.00097 2.04313 R21 2.04895 0.00069 0.00000 0.00122 0.00122 2.05016 R22 2.65125 -0.00022 0.00000 -0.01543 -0.01545 2.63581 R23 2.25519 -0.00036 0.00000 0.00107 0.00107 2.25626 R24 2.63821 -0.00486 0.00000 -0.00333 -0.00356 2.63465 R25 2.25845 -0.00752 0.00000 -0.00231 -0.00231 2.25614 A1 2.06847 0.00129 0.00000 0.00159 0.00117 2.06964 A2 2.05874 0.00567 0.00000 0.02877 0.02874 2.08748 A3 2.13523 -0.00692 0.00000 -0.03457 -0.03452 2.10071 A4 1.73543 0.00156 0.00000 -0.01260 -0.01340 1.72204 A5 2.07812 -0.00017 0.00000 0.00213 0.00173 2.07985 A6 2.08200 0.00014 0.00000 0.00434 0.00445 2.08646 A7 1.69303 0.00001 0.00000 0.01084 0.01266 1.70569 A8 1.61359 0.00017 0.00000 0.02719 0.02581 1.63940 A9 2.06056 -0.00064 0.00000 -0.01604 -0.01588 2.04469 A10 1.70170 0.00044 0.00000 0.01531 0.01462 1.71632 A11 2.06931 0.00188 0.00000 0.00353 0.00314 2.07245 A12 2.10407 -0.00216 0.00000 -0.00493 -0.00480 2.09927 A13 1.76468 -0.00229 0.00000 -0.03292 -0.03084 1.73384 A14 1.67397 0.00203 0.00000 -0.01571 -0.01739 1.65658 A15 2.00622 0.00013 0.00000 0.01661 0.01658 2.02280 A16 2.05997 0.00146 0.00000 0.00798 0.00752 2.06749 A17 2.14708 -0.00843 0.00000 -0.04373 -0.04396 2.10312 A18 2.03997 0.00721 0.00000 0.03874 0.03916 2.07913 A19 1.60259 -0.00053 0.00000 -0.02997 -0.02784 1.57474 A20 1.83940 0.00025 0.00000 0.03310 0.02830 1.86770 A21 1.54522 0.00223 0.00000 0.05844 0.06048 1.60570 A22 2.20898 0.00053 0.00000 0.00548 0.00495 2.21392 A23 2.13650 -0.00132 0.00000 -0.02166 -0.02191 2.11459 A24 1.89356 0.00018 0.00000 -0.00169 -0.00249 1.89107 A25 1.89621 -0.00308 0.00000 -0.00524 -0.01042 1.88579 A26 1.54355 0.00080 0.00000 0.00647 0.00914 1.55269 A27 1.72696 0.00411 0.00000 -0.04584 -0.04398 1.68299 A28 2.21732 0.00151 0.00000 -0.00301 -0.00366 2.21366 A29 1.88301 -0.00223 0.00000 0.00018 0.00085 1.88386 A30 2.07088 0.00005 0.00000 0.02410 0.02342 2.09430 A31 1.92898 -0.00022 0.00000 0.00120 0.00157 1.93054 A32 1.86205 0.00132 0.00000 0.00261 0.00293 1.86498 A33 1.96380 -0.00187 0.00000 -0.00268 -0.00376 1.96004 A34 1.87218 -0.00078 0.00000 -0.00475 -0.00492 1.86726 A35 1.93944 0.00166 0.00000 0.00264 0.00242 1.94186 A36 1.89304 -0.00009 0.00000 0.00082 0.00169 1.89473 A37 1.95006 0.00024 0.00000 0.00969 0.00836 1.95842 A38 1.93696 0.00043 0.00000 -0.00051 -0.00004 1.93693 A39 1.86424 -0.00050 0.00000 -0.00461 -0.00428 1.85996 A40 1.94483 -0.00042 0.00000 -0.00132 -0.00149 1.94334 A41 1.89130 0.00048 0.00000 0.00014 0.00110 1.89240 A42 1.87232 -0.00025 0.00000 -0.00412 -0.00434 1.86798 A43 1.85664 -0.00247 0.00000 -0.00317 -0.00317 1.85346 A44 2.31435 -0.00310 0.00000 -0.01429 -0.01449 2.29986 A45 2.11130 0.00566 0.00000 0.01869 0.01847 2.12977 A46 1.85235 0.00124 0.00000 -0.00145 -0.00188 1.85047 A47 2.29264 -0.00194 0.00000 0.00269 0.00286 2.29551 A48 2.13818 0.00070 0.00000 -0.00121 -0.00101 2.13717 A49 1.92377 0.00346 0.00000 0.01115 0.01126 1.93504 D1 -1.10220 0.00007 0.00000 -0.02308 -0.02067 -1.12288 D2 -2.90894 -0.00085 0.00000 -0.02886 -0.02797 -2.93692 D3 0.61200 0.00123 0.00000 0.00247 0.00278 0.61478 D4 1.82715 -0.00061 0.00000 -0.04861 -0.04750 1.77965 D5 0.02041 -0.00153 0.00000 -0.05438 -0.05480 -0.03439 D6 -2.74184 0.00055 0.00000 -0.02306 -0.02405 -2.76588 D7 0.07662 -0.00014 0.00000 -0.03512 -0.03519 0.04143 D8 2.92332 0.00210 0.00000 -0.01631 -0.01759 2.90573 D9 -2.84292 -0.00110 0.00000 -0.01677 -0.01631 -2.85922 D10 0.00378 0.00114 0.00000 0.00205 0.00129 0.00507 D11 2.99938 0.00084 0.00000 0.14074 0.14093 3.14031 D12 0.75094 0.00041 0.00000 0.13755 0.13914 0.89008 D13 -1.14774 -0.00043 0.00000 0.12062 0.11999 -1.02775 D14 -1.17012 0.00105 0.00000 0.14280 0.14276 -1.02736 D15 2.86463 0.00062 0.00000 0.13961 0.14097 3.00560 D16 0.96594 -0.00022 0.00000 0.12268 0.12183 1.08777 D17 0.90093 0.00043 0.00000 0.13223 0.13287 1.03380 D18 -1.34750 -0.00001 0.00000 0.12904 0.13108 -1.21643 D19 3.03700 -0.00084 0.00000 0.11211 0.11193 -3.13426 D20 -0.69951 -0.00121 0.00000 0.05345 0.05324 -0.64627 D21 -2.88178 -0.00117 0.00000 0.04832 0.04893 -2.83285 D22 1.36593 -0.00081 0.00000 0.05619 0.05660 1.42253 D23 1.08502 0.00072 0.00000 0.05544 0.05368 1.13870 D24 -1.09725 0.00077 0.00000 0.05031 0.04937 -1.04788 D25 -3.13272 0.00112 0.00000 0.05818 0.05704 -3.07568 D26 2.81764 0.00075 0.00000 0.08059 0.07969 2.89733 D27 0.63537 0.00079 0.00000 0.07546 0.07538 0.71075 D28 -1.40010 0.00115 0.00000 0.08333 0.08305 -1.31705 D29 1.13046 0.00132 0.00000 -0.00129 -0.00404 1.12642 D30 -1.73439 0.00182 0.00000 -0.00523 -0.00736 -1.74176 D31 2.99855 -0.00055 0.00000 -0.02968 -0.03053 2.96802 D32 0.13370 -0.00005 0.00000 -0.03363 -0.03386 0.09983 D33 -0.64001 -0.00083 0.00000 0.00901 0.00871 -0.63130 D34 2.77832 -0.00033 0.00000 0.00506 0.00538 2.78370 D35 -1.22609 0.00373 0.00000 0.15039 0.14934 -1.07675 D36 2.80883 0.00249 0.00000 0.15223 0.15204 2.96087 D37 0.73590 0.00208 0.00000 0.12927 0.12928 0.86518 D38 2.94260 0.00224 0.00000 0.15091 0.15010 3.09270 D39 0.69433 0.00100 0.00000 0.15274 0.15280 0.84714 D40 -1.37859 0.00059 0.00000 0.12978 0.13004 -1.24856 D41 0.90226 0.00204 0.00000 0.14499 0.14342 1.04568 D42 -1.34600 0.00081 0.00000 0.14683 0.14612 -1.19988 D43 2.86425 0.00040 0.00000 0.12387 0.12336 2.98761 D44 2.66283 0.00014 0.00000 0.04736 0.04669 2.70952 D45 -1.59049 -0.00016 0.00000 0.04383 0.04332 -1.54717 D46 0.48345 -0.00048 0.00000 0.04497 0.04511 0.52856 D47 0.87687 -0.00115 0.00000 0.04023 0.04132 0.91819 D48 2.90673 -0.00144 0.00000 0.03670 0.03795 2.94468 D49 -1.30251 -0.00177 0.00000 0.03784 0.03974 -1.26277 D50 -0.95882 0.00037 0.00000 0.08148 0.08146 -0.87736 D51 1.07104 0.00008 0.00000 0.07795 0.07809 1.14913 D52 -3.13820 -0.00025 0.00000 0.07909 0.07988 -3.05832 D53 0.26137 -0.00052 0.00000 -0.15673 -0.15715 0.10423 D54 2.05258 -0.00128 0.00000 -0.15396 -0.15547 1.89711 D55 -1.59467 -0.00288 0.00000 -0.10219 -0.10321 -1.69787 D56 -1.55716 -0.00028 0.00000 -0.14704 -0.14606 -1.70321 D57 0.23405 -0.00104 0.00000 -0.14427 -0.14438 0.08967 D58 2.86999 -0.00263 0.00000 -0.09251 -0.09211 2.77788 D59 1.89630 0.00207 0.00000 -0.08152 -0.08089 1.81541 D60 -2.59568 0.00131 0.00000 -0.07876 -0.07922 -2.67490 D61 0.04026 -0.00029 0.00000 -0.02699 -0.02695 0.01331 D62 1.71717 0.00207 0.00000 0.08987 0.08666 1.80384 D63 -1.37775 -0.00049 0.00000 0.05732 0.05487 -1.32288 D64 -2.97379 0.00288 0.00000 0.09172 0.09097 -2.88283 D65 0.21447 0.00031 0.00000 0.05916 0.05917 0.27364 D66 -0.12844 0.00103 0.00000 0.03513 0.03574 -0.09269 D67 3.05983 -0.00153 0.00000 0.00257 0.00395 3.06378 D68 -1.90974 0.00207 0.00000 0.03363 0.03701 -1.87273 D69 1.22847 0.00165 0.00000 0.04632 0.04916 1.27763 D70 0.06267 -0.00027 0.00000 0.00880 0.00814 0.07081 D71 -3.08231 -0.00069 0.00000 0.02149 0.02029 -3.06202 D72 2.74802 -0.00114 0.00000 0.04711 0.04763 2.79566 D73 -0.39696 -0.00156 0.00000 0.05980 0.05978 -0.33717 D74 0.15676 -0.00068 0.00000 -0.07192 -0.07196 0.08479 D75 2.33466 -0.00025 0.00000 -0.06628 -0.06680 2.26786 D76 -1.89247 -0.00050 0.00000 -0.07200 -0.07229 -1.96476 D77 -2.01688 -0.00026 0.00000 -0.07351 -0.07305 -2.08993 D78 0.16102 0.00018 0.00000 -0.06787 -0.06789 0.09313 D79 2.21708 -0.00007 0.00000 -0.07359 -0.07338 2.14370 D80 2.21247 -0.00022 0.00000 -0.06976 -0.06950 2.14298 D81 -1.89281 0.00022 0.00000 -0.06412 -0.06433 -1.95714 D82 0.16325 -0.00003 0.00000 -0.06984 -0.06982 0.09342 D83 0.17113 -0.00086 0.00000 -0.02869 -0.02989 0.14124 D84 -3.01052 0.00109 0.00000 -0.00173 -0.00292 -3.01344 D85 -0.14663 0.00044 0.00000 0.01225 0.01356 -0.13307 D86 2.99798 0.00082 0.00000 0.00095 0.00277 3.00075 Item Value Threshold Converged? Maximum Force 0.012024 0.000450 NO RMS Force 0.002294 0.000300 NO Maximum Displacement 0.413569 0.001800 NO RMS Displacement 0.093357 0.001200 NO Predicted change in Energy=-4.014178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.651568 -1.896058 0.091935 2 6 0 -1.338437 -2.180271 0.394023 3 6 0 -2.114010 0.415513 0.299522 4 6 0 -3.057203 -0.561381 0.068260 5 1 0 -3.275427 -2.659659 -0.329250 6 1 0 -3.998762 -0.285852 -0.367013 7 6 0 -0.369114 -1.207014 -1.368862 8 1 0 0.589292 -1.496923 -1.007263 9 6 0 -0.868192 0.070625 -1.447480 10 1 0 -0.346910 0.974924 -1.230250 11 1 0 -2.379560 1.441968 0.124509 12 1 0 -0.967688 -3.174661 0.231925 13 6 0 -0.998223 0.180671 1.303493 14 1 0 -0.140808 0.798337 1.071414 15 1 0 -1.370584 0.505327 2.269237 16 6 0 -0.600800 -1.322556 1.404980 17 1 0 0.468762 -1.453662 1.316697 18 1 0 -0.885616 -1.687060 2.386318 19 6 0 -1.117859 -2.057631 -2.315490 20 6 0 -1.972867 0.070208 -2.442192 21 8 0 -2.132066 -1.256518 -2.839985 22 8 0 -0.986225 -3.201114 -2.632760 23 8 0 -2.640411 0.955976 -2.884000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377079 0.000000 3 C 2.382315 2.710819 0.000000 4 C 1.395157 2.383503 1.377468 0.000000 5 H 1.072233 2.122467 3.346779 2.146720 0.000000 6 H 2.149030 3.353406 2.118602 1.073272 2.481854 7 C 2.796123 2.234855 2.908739 3.115764 3.411397 8 H 3.445391 2.479255 3.559908 3.915217 4.092397 9 C 3.068887 2.945979 2.173252 2.736543 3.807843 10 H 3.911798 3.684650 2.403287 3.375212 4.753758 11 H 3.349249 3.778517 1.074596 2.115602 4.222774 12 H 2.118932 1.073564 3.769346 3.349939 2.430186 13 C 2.917914 2.552828 1.519239 2.513133 3.989859 14 H 3.810914 3.281050 2.153114 3.370537 4.872929 15 H 3.485430 3.275653 2.107256 2.971002 4.516382 16 C 2.501728 1.517174 2.555920 2.898297 3.456736 17 H 3.381156 2.155286 3.346516 3.845412 4.264097 18 H 2.902837 2.101796 3.206943 3.369916 3.745858 19 C 2.859031 2.721241 3.734574 3.417906 2.993775 20 C 3.278511 3.675768 2.766975 2.806610 3.689629 21 O 3.045496 3.455716 3.557038 3.130014 3.095137 22 O 3.449710 3.213656 4.790633 4.307279 3.292382 23 O 4.121943 4.719811 3.271699 3.345434 4.472450 6 7 8 9 10 6 H 0.000000 7 C 3.876414 0.000000 8 H 4.788200 1.064586 0.000000 9 C 3.330908 1.373907 2.185237 0.000000 10 H 3.958631 2.186449 2.652589 1.066153 0.000000 11 H 2.418423 3.645429 4.328057 2.576036 2.487000 12 H 4.229817 2.606231 2.602802 3.655431 4.443239 13 C 3.465756 3.076187 3.267127 2.756241 2.734026 14 H 4.257740 3.166781 3.181535 2.720933 2.317610 15 H 3.805667 4.143769 4.311099 3.775626 3.676254 16 C 3.969995 2.785897 2.695484 3.185746 3.505326 17 H 4.915021 2.824022 2.327485 3.428056 3.612519 18 H 4.385875 3.820810 3.705117 4.217554 4.522823 19 C 3.903250 1.476575 2.222660 2.311979 3.311872 20 C 2.921882 2.314165 3.328601 1.486526 2.220597 21 O 3.246896 2.296662 3.289750 2.301685 3.279842 22 O 4.765264 2.440225 2.833507 3.481823 4.451410 23 O 3.118088 3.483240 4.468763 2.447080 2.827614 11 12 13 14 15 11 H 0.000000 12 H 4.828890 0.000000 13 C 2.211101 3.522420 0.000000 14 H 2.514539 4.144055 1.081912 0.000000 15 H 2.548566 4.225551 1.084766 1.741547 0.000000 16 C 3.527915 2.222826 1.558184 2.195689 2.163485 17 H 4.233075 2.490372 2.196193 2.345899 2.850994 18 H 4.139863 2.619371 2.161853 2.908765 2.248436 19 C 4.448896 2.785611 4.256917 4.536772 5.258550 20 C 2.938549 4.323246 3.871987 4.028900 4.769658 21 O 4.016379 3.804166 4.529847 4.846296 5.457848 22 O 5.576928 2.864867 5.189479 5.516452 6.157517 23 O 3.058653 5.437752 4.564316 4.681685 5.326482 16 17 18 19 20 16 C 0.000000 17 H 1.081177 0.000000 18 H 1.084900 1.741523 0.000000 19 C 3.827476 4.009355 4.722103 0.000000 20 C 4.315448 4.734235 5.252105 2.296691 0.000000 21 O 4.513187 4.907258 5.390106 1.394809 1.394198 22 O 4.469997 4.557278 5.243436 1.193961 3.422182 23 O 5.267549 5.754926 6.151520 3.423915 1.193899 21 22 23 21 O 0.000000 22 O 2.266571 0.000000 23 O 2.270569 4.481166 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 0.773016 -0.577020 1.481772 2 6 0 1.200841 -1.332548 0.412899 3 6 0 1.273424 1.369085 0.202049 4 6 0 0.834121 0.813322 1.383387 5 1 0 0.205796 -1.040527 2.264783 6 1 0 0.318537 1.432750 2.092184 7 6 0 -0.326735 -0.690008 -1.086512 8 1 0 0.116668 -1.325245 -1.816725 9 6 0 -0.336824 0.683861 -1.086592 10 1 0 0.030664 1.325680 -1.854514 11 1 0 1.171114 2.429363 0.060277 12 1 0 0.986024 -2.384268 0.396252 13 6 0 2.375722 0.695963 -0.597909 14 1 0 2.311204 0.971642 -1.642118 15 1 0 3.317265 1.084817 -0.225072 16 6 0 2.373661 -0.852154 -0.421088 17 1 0 2.401921 -1.357408 -1.376527 18 1 0 3.272329 -1.137189 0.115718 19 6 0 -1.436643 -1.162983 -0.235234 20 6 0 -1.452128 1.133546 -0.212727 21 8 0 -1.996616 -0.023623 0.342503 22 8 0 -1.848350 -2.259044 -0.001377 23 8 0 -1.880315 2.221918 0.027059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377743 0.9013335 0.6761577 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 825.8741273813 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= 2.91D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 -0.031092 -0.003140 -0.012046 Ang= -3.84 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) = -605.609958689 A.U. after 15 cycles NFock= 15 Conv=0.97D-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 0.000550861 0.001969119 0.001211805 2 6 0.000733004 0.003076080 -0.003885887 3 6 0.002213987 0.000992748 -0.000778038 4 6 0.001327170 -0.004234775 -0.001560159 5 1 -0.001024348 0.001284019 -0.000165758 6 1 -0.000045545 -0.002179723 0.000865407 7 6 -0.003632035 -0.004204262 0.004987309 8 1 0.000878088 0.000081940 -0.001999018 9 6 -0.004378385 0.004727146 0.002568736 10 1 0.000682041 -0.000431280 -0.000642803 11 1 0.000108005 -0.000240965 -0.000764606 12 1 -0.000264129 -0.000315798 0.000933054 13 6 -0.000655764 0.000091327 0.000339414 14 1 -0.000122998 0.000140826 0.000023658 15 1 0.000484131 0.000446731 -0.000006487 16 6 -0.001450889 -0.000694364 0.000846721 17 1 0.000000050 0.000155761 -0.000347103 18 1 0.000731722 -0.000518749 0.000241919 19 6 0.000050326 -0.003469860 -0.002588546 20 6 0.001943068 0.001418733 -0.005399865 21 8 -0.000990251 0.002649643 0.001279686 22 8 0.000741505 0.002517950 0.001507894 23 8 0.002120385 -0.003262250 0.003332668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399865 RMS 0.002025413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004839143 RMS 0.000884904 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 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15284 0.00154 0.00413 0.00933 0.01125 Eigenvalues --- 0.01336 0.01747 0.01807 0.02399 0.02514 Eigenvalues --- 0.02760 0.03055 0.03177 0.03565 0.03729 Eigenvalues --- 0.04143 0.04663 0.04808 0.05221 0.05318 Eigenvalues --- 0.05762 0.05928 0.06834 0.07718 0.08260 Eigenvalues --- 0.08707 0.09071 0.09676 0.10449 0.10558 Eigenvalues --- 0.12721 0.12996 0.13660 0.13935 0.14868 Eigenvalues --- 0.16003 0.17224 0.22403 0.22731 0.24799 Eigenvalues --- 0.25953 0.28264 0.28684 0.29235 0.29399 Eigenvalues --- 0.29564 0.29665 0.29842 0.29885 0.29972 Eigenvalues --- 0.30207 0.30264 0.33752 0.34397 0.35246 Eigenvalues --- 0.36927 0.41023 0.42610 0.43277 0.54180 Eigenvalues --- 0.71029 0.75108 0.82931 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 0.55670 0.49650 0.22203 -0.14493 -0.14270 D33 R1 D46 R13 D34 1 0.14200 -0.13862 -0.13746 -0.12147 0.11781 RFO step: Lambda0=1.841667164D-04 Lambda=-8.26674217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03916883 RMS(Int)= 0.00061694 Iteration 2 RMS(Cart)= 0.00085077 RMS(Int)= 0.00018351 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60230 -0.00146 0.00000 -0.01217 -0.01219 2.59012 R2 2.63646 -0.00448 0.00000 -0.00346 -0.00344 2.63302 R3 2.02623 -0.00025 0.00000 -0.00016 -0.00016 2.02606 R4 4.22326 -0.00238 0.00000 -0.00829 -0.00828 4.21499 R5 2.02874 0.00006 0.00000 0.00104 0.00104 2.02978 R6 2.86704 -0.00015 0.00000 0.00160 0.00154 2.86858 R7 2.60304 0.00188 0.00000 -0.00656 -0.00653 2.59651 R8 4.10685 -0.00208 0.00000 0.04768 0.04757 4.15443 R9 2.03069 -0.00013 0.00000 -0.00062 -0.00062 2.03007 R10 2.87095 -0.00014 0.00000 -0.00237 -0.00221 2.86874 R11 2.02819 -0.00087 0.00000 0.00007 0.00007 2.02826 R12 2.01178 0.00009 0.00000 0.00092 0.00092 2.01269 R13 2.59631 0.00207 0.00000 -0.00264 -0.00280 2.59351 R14 2.79032 0.00014 0.00000 0.00228 0.00229 2.79261 R15 2.01474 -0.00016 0.00000 -0.00145 -0.00145 2.01329 R16 2.80913 -0.00184 0.00000 -0.00682 -0.00684 2.80228 R17 2.04452 -0.00002 0.00000 -0.00036 -0.00036 2.04415 R18 2.04991 -0.00004 0.00000 0.00036 0.00036 2.05027 R19 2.94454 0.00036 0.00000 0.00349 0.00363 2.94817 R20 2.04313 0.00001 0.00000 0.00044 0.00044 2.04357 R21 2.05016 0.00020 0.00000 0.00010 0.00010 2.05027 R22 2.63581 0.00085 0.00000 -0.00149 -0.00147 2.63434 R23 2.25626 -0.00273 0.00000 -0.00215 -0.00215 2.25411 R24 2.63465 -0.00154 0.00000 -0.00111 -0.00110 2.63355 R25 2.25614 -0.00484 0.00000 -0.00115 -0.00115 2.25499 A1 2.06964 0.00053 0.00000 0.00451 0.00433 2.07396 A2 2.08748 0.00139 0.00000 0.00915 0.00912 2.09660 A3 2.10071 -0.00193 0.00000 -0.01730 -0.01724 2.08346 A4 1.72204 0.00029 0.00000 -0.00829 -0.00833 1.71371 A5 2.07985 0.00002 0.00000 -0.00174 -0.00174 2.07811 A6 2.08646 -0.00005 0.00000 0.00862 0.00852 2.09497 A7 1.70569 0.00007 0.00000 0.01042 0.01064 1.71633 A8 1.63940 0.00022 0.00000 -0.00166 -0.00189 1.63750 A9 2.04469 -0.00021 0.00000 -0.00700 -0.00684 2.03785 A10 1.71632 -0.00007 0.00000 -0.00392 -0.00400 1.71233 A11 2.07245 0.00071 0.00000 0.00372 0.00356 2.07601 A12 2.09927 -0.00078 0.00000 0.00294 0.00277 2.10204 A13 1.73384 -0.00057 0.00000 -0.01198 -0.01167 1.72217 A14 1.65658 0.00057 0.00000 -0.01293 -0.01312 1.64346 A15 2.02280 0.00010 0.00000 0.00603 0.00591 2.02871 A16 2.06749 0.00066 0.00000 0.00347 0.00332 2.07081 A17 2.10312 -0.00231 0.00000 -0.01721 -0.01731 2.08581 A18 2.07913 0.00177 0.00000 0.01800 0.01808 2.09721 A19 1.57474 0.00006 0.00000 -0.00636 -0.00600 1.56874 A20 1.86770 0.00026 0.00000 0.00563 0.00490 1.87260 A21 1.60570 0.00059 0.00000 0.01971 0.02003 1.62572 A22 2.21392 0.00007 0.00000 0.00226 0.00217 2.21610 A23 2.11459 -0.00030 0.00000 -0.00783 -0.00787 2.10672 A24 1.89107 -0.00011 0.00000 -0.00116 -0.00117 1.88990 A25 1.88579 -0.00083 0.00000 -0.00170 -0.00251 1.88329 A26 1.55269 0.00039 0.00000 0.00494 0.00530 1.55798 A27 1.68299 0.00119 0.00000 -0.02004 -0.01965 1.66333 A28 2.21366 0.00046 0.00000 -0.00271 -0.00277 2.21089 A29 1.88386 -0.00062 0.00000 0.00161 0.00164 1.88550 A30 2.09430 -0.00015 0.00000 0.00814 0.00809 2.10239 A31 1.93054 -0.00013 0.00000 -0.00066 -0.00058 1.92997 A32 1.86498 0.00048 0.00000 0.00168 0.00174 1.86672 A33 1.96004 -0.00057 0.00000 0.00019 -0.00005 1.96000 A34 1.86726 -0.00030 0.00000 -0.00355 -0.00358 1.86368 A35 1.94186 0.00045 0.00000 -0.00213 -0.00212 1.93974 A36 1.89473 0.00008 0.00000 0.00456 0.00469 1.89942 A37 1.95842 -0.00011 0.00000 0.00234 0.00183 1.96025 A38 1.93693 -0.00003 0.00000 -0.00365 -0.00349 1.93344 A39 1.85996 0.00002 0.00000 0.00173 0.00185 1.86181 A40 1.94334 -0.00004 0.00000 -0.00479 -0.00471 1.93863 A41 1.89240 0.00034 0.00000 0.00739 0.00759 1.89999 A42 1.86798 -0.00016 0.00000 -0.00262 -0.00269 1.86529 A43 1.85346 -0.00061 0.00000 -0.00131 -0.00137 1.85210 A44 2.29986 -0.00117 0.00000 -0.00940 -0.00938 2.29048 A45 2.12977 0.00179 0.00000 0.01078 0.01080 2.14056 A46 1.85047 0.00117 0.00000 0.00028 0.00018 1.85065 A47 2.29551 -0.00148 0.00000 -0.00312 -0.00308 2.29243 A48 2.13717 0.00032 0.00000 0.00288 0.00293 2.14010 A49 1.93504 0.00009 0.00000 -0.00068 -0.00067 1.93437 D1 -1.12288 0.00019 0.00000 -0.00430 -0.00395 -1.12683 D2 -2.93692 -0.00007 0.00000 -0.01103 -0.01092 -2.94784 D3 0.61478 0.00062 0.00000 -0.00907 -0.00913 0.60565 D4 1.77965 -0.00007 0.00000 -0.02360 -0.02348 1.75616 D5 -0.03439 -0.00033 0.00000 -0.03033 -0.03045 -0.06485 D6 -2.76588 0.00036 0.00000 -0.02837 -0.02867 -2.79455 D7 0.04143 -0.00020 0.00000 -0.02469 -0.02469 0.01674 D8 2.90573 0.00059 0.00000 -0.00447 -0.00477 2.90096 D9 -2.85922 -0.00041 0.00000 -0.00900 -0.00901 -2.86823 D10 0.00507 0.00038 0.00000 0.01121 0.01092 0.01599 D11 3.14031 0.00016 0.00000 0.05463 0.05464 -3.08824 D12 0.89008 -0.00001 0.00000 0.05330 0.05346 0.94354 D13 -1.02775 -0.00013 0.00000 0.04703 0.04700 -0.98075 D14 -1.02736 0.00027 0.00000 0.05345 0.05346 -0.97390 D15 3.00560 0.00010 0.00000 0.05212 0.05227 3.05787 D16 1.08777 -0.00001 0.00000 0.04585 0.04582 1.13359 D17 1.03380 0.00011 0.00000 0.04756 0.04771 1.08151 D18 -1.21643 -0.00006 0.00000 0.04623 0.04653 -1.16990 D19 -3.13426 -0.00018 0.00000 0.03996 0.04007 -3.09419 D20 -0.64627 -0.00036 0.00000 0.04548 0.04547 -0.60080 D21 -2.83285 -0.00019 0.00000 0.05285 0.05298 -2.77987 D22 1.42253 0.00000 0.00000 0.05687 0.05693 1.47947 D23 1.13870 0.00010 0.00000 0.03650 0.03623 1.17493 D24 -1.04788 0.00027 0.00000 0.04386 0.04374 -1.00414 D25 -3.07568 0.00046 0.00000 0.04789 0.04770 -3.02799 D26 2.89733 0.00026 0.00000 0.04628 0.04615 2.94348 D27 0.71075 0.00043 0.00000 0.05365 0.05366 0.76441 D28 -1.31705 0.00063 0.00000 0.05768 0.05761 -1.25944 D29 1.12642 0.00028 0.00000 0.00528 0.00494 1.13137 D30 -1.74176 0.00016 0.00000 -0.00898 -0.00937 -1.75113 D31 2.96802 -0.00023 0.00000 -0.01012 -0.01020 2.95781 D32 0.09983 -0.00035 0.00000 -0.02438 -0.02452 0.07532 D33 -0.63130 -0.00014 0.00000 0.02229 0.02228 -0.60902 D34 2.78370 -0.00027 0.00000 0.00803 0.00797 2.79167 D35 -1.07675 0.00125 0.00000 0.05569 0.05558 -1.02118 D36 2.96087 0.00079 0.00000 0.05703 0.05703 3.01790 D37 0.86518 0.00084 0.00000 0.04913 0.04914 0.91431 D38 3.09270 0.00068 0.00000 0.05613 0.05602 -3.13447 D39 0.84714 0.00022 0.00000 0.05746 0.05747 0.90461 D40 -1.24856 0.00027 0.00000 0.04956 0.04958 -1.19898 D41 1.04568 0.00056 0.00000 0.05506 0.05483 1.10051 D42 -1.19988 0.00010 0.00000 0.05640 0.05628 -1.14360 D43 2.98761 0.00015 0.00000 0.04850 0.04839 3.03600 D44 2.70952 -0.00016 0.00000 0.01060 0.01049 2.72000 D45 -1.54717 -0.00031 0.00000 0.00699 0.00691 -1.54026 D46 0.52856 -0.00023 0.00000 0.01374 0.01374 0.54230 D47 0.91819 -0.00026 0.00000 0.02255 0.02270 0.94089 D48 2.94468 -0.00041 0.00000 0.01894 0.01913 2.96381 D49 -1.26277 -0.00033 0.00000 0.02570 0.02595 -1.23682 D50 -0.87736 0.00008 0.00000 0.04157 0.04156 -0.83580 D51 1.14913 -0.00007 0.00000 0.03796 0.03799 1.18712 D52 -3.05832 0.00001 0.00000 0.04472 0.04482 -3.01351 D53 0.10423 -0.00012 0.00000 -0.06075 -0.06071 0.04352 D54 1.89711 -0.00006 0.00000 -0.05689 -0.05708 1.84003 D55 -1.69787 -0.00087 0.00000 -0.03810 -0.03821 -1.73608 D56 -1.70321 -0.00046 0.00000 -0.05808 -0.05786 -1.76107 D57 0.08967 -0.00040 0.00000 -0.05422 -0.05423 0.03544 D58 2.77788 -0.00121 0.00000 -0.03543 -0.03536 2.74251 D59 1.81541 0.00059 0.00000 -0.03711 -0.03695 1.77846 D60 -2.67490 0.00065 0.00000 -0.03325 -0.03332 -2.70822 D61 0.01331 -0.00016 0.00000 -0.01446 -0.01445 -0.00114 D62 1.80384 0.00034 0.00000 0.01931 0.01880 1.82264 D63 -1.32288 0.00017 0.00000 0.01414 0.01374 -1.30914 D64 -2.88283 0.00075 0.00000 0.02342 0.02334 -2.85949 D65 0.27364 0.00059 0.00000 0.01825 0.01828 0.29192 D66 -0.09269 -0.00013 0.00000 0.00636 0.00645 -0.08625 D67 3.06378 -0.00030 0.00000 0.00119 0.00138 3.06516 D68 -1.87273 0.00109 0.00000 0.02669 0.02723 -1.84550 D69 1.27763 -0.00014 0.00000 0.02145 0.02191 1.29953 D70 0.07081 0.00051 0.00000 0.01740 0.01729 0.08811 D71 -3.06202 -0.00072 0.00000 0.01217 0.01198 -3.05004 D72 2.79566 -0.00004 0.00000 0.03150 0.03158 2.82723 D73 -0.33717 -0.00127 0.00000 0.02626 0.02626 -0.31092 D74 0.08479 -0.00017 0.00000 -0.04395 -0.04392 0.04087 D75 2.26786 -0.00033 0.00000 -0.05069 -0.05077 2.21708 D76 -1.96476 -0.00035 0.00000 -0.05213 -0.05214 -2.01690 D77 -2.08993 0.00008 0.00000 -0.04159 -0.04151 -2.13144 D78 0.09313 -0.00008 0.00000 -0.04834 -0.04836 0.04477 D79 2.14370 -0.00009 0.00000 -0.04978 -0.04973 2.09397 D80 2.14298 0.00013 0.00000 -0.03882 -0.03878 2.10420 D81 -1.95714 -0.00003 0.00000 -0.04557 -0.04563 -2.00277 D82 0.09342 -0.00004 0.00000 -0.04701 -0.04700 0.04643 D83 0.14124 0.00047 0.00000 0.00495 0.00476 0.14600 D84 -3.01344 0.00058 0.00000 0.00930 0.00909 -3.00435 D85 -0.13307 -0.00067 0.00000 -0.01366 -0.01347 -0.14654 D86 3.00075 0.00041 0.00000 -0.00905 -0.00877 2.99198 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.154768 0.001800 NO RMS Displacement 0.039194 0.001200 NO Predicted change in Energy=-3.756461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636914 -1.913510 0.105310 2 6 0 -1.328081 -2.180643 0.412270 3 6 0 -2.138980 0.405930 0.298425 4 6 0 -3.058126 -0.586272 0.056315 5 1 0 -3.256724 -2.677994 -0.320008 6 1 0 -4.003350 -0.347843 -0.392789 7 6 0 -0.383632 -1.235537 -1.373734 8 1 0 0.573191 -1.560048 -1.036750 9 6 0 -0.840472 0.056880 -1.440864 10 1 0 -0.295309 0.938151 -1.193462 11 1 0 -2.409488 1.425797 0.096559 12 1 0 -0.953481 -3.178194 0.277018 13 6 0 -1.027244 0.194168 1.310224 14 1 0 -0.186328 0.838506 1.091579 15 1 0 -1.415119 0.502070 2.275561 16 6 0 -0.583863 -1.298984 1.398730 17 1 0 0.485350 -1.395499 1.268669 18 1 0 -0.815857 -1.675622 2.389411 19 6 0 -1.167075 -2.054046 -2.322478 20 6 0 -1.934560 0.105632 -2.440666 21 8 0 -2.150434 -1.212090 -2.839622 22 8 0 -1.068125 -3.199350 -2.640775 23 8 0 -2.559659 1.021688 -2.881155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370631 0.000000 3 C 2.380133 2.713094 0.000000 4 C 1.393334 2.379449 1.374012 0.000000 5 H 1.072146 2.122087 3.338023 2.134564 0.000000 6 H 2.136951 3.341308 2.126458 1.073309 2.447928 7 C 2.779298 2.230475 2.927759 3.101532 3.383146 8 H 3.425494 2.469743 3.606055 3.915290 4.053612 9 C 3.082254 2.945908 2.198428 2.751941 3.817607 10 H 3.911764 3.656757 2.430660 3.393960 4.754935 11 H 3.347054 3.778297 1.074269 2.114420 4.210991 12 H 2.112547 1.074116 3.775156 3.346086 2.431371 13 C 2.912930 2.556668 1.518070 2.511146 3.984665 14 H 3.814668 3.298534 2.151527 3.368826 4.877057 15 H 3.469553 3.267473 2.107673 2.967998 4.499033 16 C 2.503117 1.517988 2.556519 2.903792 3.464090 17 H 3.371984 2.153696 3.327706 3.831563 4.262841 18 H 2.930863 2.103927 3.233533 3.414350 3.782001 19 C 2.841536 2.742406 3.723601 3.374772 2.960714 20 C 3.324489 3.705956 2.763075 2.824190 3.740840 21 O 3.066150 3.491297 3.530645 3.098710 3.117884 22 O 3.414010 3.228997 4.773224 4.250009 3.232296 23 O 4.188117 4.755875 3.265862 3.385666 4.553352 6 7 8 9 10 6 H 0.000000 7 C 3.853908 0.000000 8 H 4.777955 1.065072 0.000000 9 C 3.356495 1.372425 2.185454 0.000000 10 H 4.005549 2.182938 2.649500 1.065387 0.000000 11 H 2.434267 3.653567 4.369901 2.588323 2.524224 12 H 4.214407 2.612207 2.583623 3.664640 4.420384 13 C 3.471489 3.108363 3.338705 2.760836 2.712505 14 H 4.263852 3.227748 3.295409 2.729856 2.289808 15 H 3.813317 4.171402 4.379168 3.786850 3.671276 16 C 3.975814 2.780409 2.708965 3.157136 3.436204 17 H 4.899638 2.786219 2.312953 3.347951 3.481012 18 H 4.434382 3.813366 3.698837 4.203948 4.465396 19 C 3.831355 1.477787 2.219382 2.310826 3.314799 20 C 2.946070 2.311375 3.321790 1.482905 2.221654 21 O 3.188606 2.295858 3.284746 2.298436 3.282509 22 O 4.669055 2.435259 2.820306 3.477735 4.450941 23 O 3.186192 3.478860 4.458917 2.441494 2.825343 11 12 13 14 15 11 H 0.000000 12 H 4.832106 0.000000 13 C 2.213706 3.527857 0.000000 14 H 2.505478 4.169642 1.081720 0.000000 15 H 2.567118 4.213268 1.084955 1.739233 0.000000 16 C 3.528879 2.219524 1.560103 2.195732 2.168782 17 H 4.208758 2.496319 2.194700 2.339507 2.868167 18 H 4.173204 2.595933 2.169203 2.898537 2.261508 19 C 4.416405 2.840195 4.274405 4.580885 5.266613 20 C 2.899293 4.373995 3.860082 4.008762 4.761279 21 O 3.955593 3.874494 4.523310 4.849433 5.444642 22 O 5.539336 2.920121 5.208457 5.568871 6.163706 23 O 3.008759 5.494803 4.538803 4.631293 5.307701 16 17 18 19 20 16 C 0.000000 17 H 1.081410 0.000000 18 H 1.084955 1.740021 0.000000 19 C 3.841567 4.007559 4.740090 0.000000 20 C 4.305611 4.676379 5.268207 2.295040 0.000000 21 O 4.519438 4.884573 5.416525 1.394031 1.393614 22 O 4.490379 4.577217 5.261954 1.192823 3.422522 23 O 5.254207 5.686467 6.172130 3.422213 1.193288 21 22 23 21 O 0.000000 22 O 2.271593 0.000000 23 O 2.271333 4.483259 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 0.796545 -0.649319 1.452699 2 6 0 1.236013 -1.344108 0.355993 3 6 0 1.251966 1.367700 0.274033 4 6 0 0.813423 0.743450 1.416793 5 1 0 0.233353 -1.148920 2.216054 6 1 0 0.275202 1.298044 2.161599 7 6 0 -0.331597 -0.684476 -1.087096 8 1 0 0.089624 -1.319236 -1.831427 9 6 0 -0.340049 0.687909 -1.081125 10 1 0 0.048412 1.329937 -1.837398 11 1 0 1.109058 2.427620 0.173032 12 1 0 1.060273 -2.402468 0.303885 13 6 0 2.369127 0.759196 -0.554346 14 1 0 2.312045 1.100866 -1.579100 15 1 0 3.303309 1.135050 -0.150410 16 6 0 2.379433 -0.799128 -0.480593 17 1 0 2.372639 -1.235314 -1.470110 18 1 0 3.297508 -1.121486 -0.000642 19 6 0 -1.436958 -1.158634 -0.228490 20 6 0 -1.457524 1.136278 -0.215547 21 8 0 -1.994054 -0.019049 0.349708 22 8 0 -1.840235 -2.258041 -0.001561 23 8 0 -1.888673 2.224928 0.014426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372545 0.9006547 0.6756109 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 825.8345772772 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011570 -0.000666 -0.003436 Ang= -1.39 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) = -605.610286841 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 -0.002315713 0.000743439 -0.000800749 2 6 0.003523764 0.000060119 -0.001162920 3 6 0.000582588 0.001439243 -0.001463057 4 6 -0.000304480 -0.001174679 0.000288737 5 1 -0.000071150 -0.000366484 0.000693027 6 1 0.000813880 0.000261962 0.000611800 7 6 -0.001678909 -0.001724998 0.002921974 8 1 0.000203660 0.000213216 -0.000825232 9 6 -0.001472402 0.001593903 0.001180839 10 1 0.000114926 0.000101756 -0.000694764 11 1 -0.000064272 -0.000018731 -0.000171503 12 1 0.000152742 0.000169452 0.000165026 13 6 -0.000541537 -0.000715022 0.000714881 14 1 -0.000062507 0.000026665 0.000056438 15 1 0.000076793 -0.000118438 0.000036199 16 6 -0.000903257 -0.000130929 0.000370509 17 1 -0.000046344 -0.000149823 -0.000105664 18 1 0.000194315 0.000231792 0.000239608 19 6 0.001605016 -0.001442573 -0.000908064 20 6 0.001512897 0.002199292 -0.002872155 21 8 -0.001337864 0.000233461 -0.000183723 22 8 -0.000856088 0.001314787 -0.000061545 23 8 0.000873941 -0.002747410 0.001970338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523764 RMS 0.001141307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294252 RMS 0.000455758 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 25 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 --- -0.14919 0.00022 0.00522 0.00905 0.01110 Eigenvalues --- 0.01338 0.01766 0.01811 0.02402 0.02505 Eigenvalues --- 0.02755 0.03040 0.03186 0.03542 0.03726 Eigenvalues --- 0.04134 0.04651 0.04796 0.05217 0.05314 Eigenvalues --- 0.05765 0.05910 0.06817 0.07732 0.08250 Eigenvalues --- 0.08729 0.09057 0.09675 0.10441 0.10573 Eigenvalues --- 0.12826 0.12919 0.13654 0.13935 0.14869 Eigenvalues --- 0.15989 0.17206 0.22397 0.22733 0.24760 Eigenvalues --- 0.25962 0.28264 0.28674 0.29236 0.29398 Eigenvalues --- 0.29565 0.29665 0.29836 0.29884 0.29968 Eigenvalues --- 0.30201 0.30261 0.33747 0.34376 0.35247 Eigenvalues --- 0.36947 0.41035 0.42623 0.43110 0.54078 Eigenvalues --- 0.71037 0.75084 0.82865 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D46 D6 1 0.55598 0.49325 0.22345 -0.14514 -0.13939 D33 D3 R1 R13 D34 1 0.13915 -0.13802 -0.13480 -0.12118 0.11659 RFO step: Lambda0=5.022973920D-05 Lambda=-4.73454934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07801255 RMS(Int)= 0.00231310 Iteration 2 RMS(Cart)= 0.00339706 RMS(Int)= 0.00072831 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00072830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59012 0.00188 0.00000 0.01031 0.01037 2.60049 R2 2.63302 -0.00032 0.00000 0.01403 0.01391 2.64693 R3 2.02606 0.00003 0.00000 0.00255 0.00255 2.02861 R4 4.21499 -0.00080 0.00000 -0.02411 -0.02442 4.19057 R5 2.02978 -0.00012 0.00000 -0.00064 -0.00064 2.02915 R6 2.86858 -0.00018 0.00000 -0.00393 -0.00386 2.86472 R7 2.59651 0.00035 0.00000 -0.01558 -0.01576 2.58075 R8 4.15443 -0.00019 0.00000 0.14930 0.14916 4.30358 R9 2.03007 0.00003 0.00000 -0.00058 -0.00058 2.02949 R10 2.86874 0.00032 0.00000 -0.00286 -0.00228 2.86646 R11 2.02826 -0.00091 0.00000 -0.00605 -0.00605 2.02221 R12 2.01269 -0.00014 0.00000 -0.00015 -0.00015 2.01254 R13 2.59351 0.00120 0.00000 -0.01129 -0.01198 2.58153 R14 2.79261 0.00082 0.00000 0.01149 0.01148 2.80410 R15 2.01329 -0.00002 0.00000 -0.00337 -0.00337 2.00992 R16 2.80228 -0.00069 0.00000 -0.01452 -0.01450 2.78778 R17 2.04415 -0.00004 0.00000 -0.00056 -0.00056 2.04360 R18 2.05027 -0.00003 0.00000 -0.00029 -0.00029 2.04998 R19 2.94817 -0.00008 0.00000 0.00349 0.00433 2.95250 R20 2.04357 -0.00002 0.00000 0.00083 0.00083 2.04440 R21 2.05027 0.00010 0.00000 0.00105 0.00105 2.05132 R22 2.63434 0.00050 0.00000 -0.00425 -0.00426 2.63008 R23 2.25411 -0.00132 0.00000 -0.00236 -0.00236 2.25175 R24 2.63355 -0.00016 0.00000 0.00969 0.00967 2.64321 R25 2.25499 -0.00329 0.00000 -0.00817 -0.00817 2.24682 A1 2.07396 -0.00036 0.00000 -0.00479 -0.00497 2.06899 A2 2.09660 -0.00005 0.00000 -0.00563 -0.00555 2.09105 A3 2.08346 0.00043 0.00000 0.01298 0.01295 2.09642 A4 1.71371 0.00010 0.00000 -0.01109 -0.01099 1.70272 A5 2.07811 0.00016 0.00000 0.00591 0.00554 2.08365 A6 2.09497 -0.00039 0.00000 0.00458 0.00419 2.09916 A7 1.71633 0.00002 0.00000 -0.01372 -0.01274 1.70359 A8 1.63750 0.00023 0.00000 0.01514 0.01385 1.65135 A9 2.03785 0.00009 0.00000 -0.00659 -0.00578 2.03206 A10 1.71233 0.00024 0.00000 -0.00461 -0.00511 1.70722 A11 2.07601 0.00014 0.00000 0.00607 0.00577 2.08178 A12 2.10204 -0.00058 0.00000 -0.01210 -0.01248 2.08956 A13 1.72217 -0.00003 0.00000 -0.01116 -0.01011 1.71206 A14 1.64346 0.00008 0.00000 -0.01600 -0.01696 1.62650 A15 2.02871 0.00032 0.00000 0.01903 0.01934 2.04805 A16 2.07081 0.00049 0.00000 0.01310 0.01270 2.08351 A17 2.08581 0.00018 0.00000 0.00163 0.00170 2.08752 A18 2.09721 -0.00066 0.00000 -0.01677 -0.01658 2.08063 A19 1.56874 -0.00021 0.00000 -0.03669 -0.03490 1.53384 A20 1.87260 0.00028 0.00000 0.01455 0.01123 1.88383 A21 1.62572 0.00064 0.00000 0.05123 0.05214 1.67786 A22 2.21610 -0.00007 0.00000 0.00654 0.00599 2.22208 A23 2.10672 0.00010 0.00000 -0.01542 -0.01515 2.09157 A24 1.88990 -0.00028 0.00000 -0.00038 -0.00019 1.88971 A25 1.88329 -0.00024 0.00000 -0.00932 -0.01236 1.87093 A26 1.55798 0.00007 0.00000 0.00250 0.00367 1.56165 A27 1.66333 0.00056 0.00000 -0.04214 -0.04057 1.62276 A28 2.21089 0.00023 0.00000 0.00874 0.00829 2.21918 A29 1.88550 -0.00023 0.00000 0.00414 0.00412 1.88961 A30 2.10239 -0.00016 0.00000 0.00690 0.00634 2.10873 A31 1.92997 -0.00019 0.00000 0.00559 0.00585 1.93582 A32 1.86672 0.00007 0.00000 -0.00483 -0.00435 1.86236 A33 1.96000 0.00031 0.00000 0.00524 0.00405 1.96404 A34 1.86368 0.00003 0.00000 -0.00303 -0.00321 1.86047 A35 1.93974 -0.00016 0.00000 -0.00093 -0.00076 1.93898 A36 1.89942 -0.00007 0.00000 -0.00280 -0.00230 1.89712 A37 1.96025 0.00010 0.00000 0.00757 0.00589 1.96614 A38 1.93344 -0.00018 0.00000 -0.00466 -0.00399 1.92945 A39 1.86181 0.00022 0.00000 0.00580 0.00615 1.86796 A40 1.93863 0.00000 0.00000 0.00353 0.00368 1.94230 A41 1.89999 -0.00011 0.00000 -0.00474 -0.00393 1.89606 A42 1.86529 -0.00002 0.00000 -0.00830 -0.00855 1.85674 A43 1.85210 -0.00005 0.00000 -0.00458 -0.00489 1.84721 A44 2.29048 0.00097 0.00000 0.02068 0.02082 2.31130 A45 2.14056 -0.00092 0.00000 -0.01620 -0.01609 2.12448 A46 1.85065 0.00076 0.00000 -0.00009 -0.00040 1.85024 A47 2.29243 -0.00021 0.00000 0.00823 0.00834 2.30077 A48 2.14010 -0.00055 0.00000 -0.00809 -0.00799 2.13211 A49 1.93437 -0.00026 0.00000 -0.00448 -0.00454 1.92983 D1 -1.12683 0.00015 0.00000 -0.02105 -0.01966 -1.14648 D2 -2.94784 0.00001 0.00000 0.00020 0.00053 -2.94730 D3 0.60565 0.00039 0.00000 -0.00885 -0.00903 0.59661 D4 1.75616 0.00030 0.00000 -0.00798 -0.00697 1.74919 D5 -0.06485 0.00017 0.00000 0.01327 0.01322 -0.05163 D6 -2.79455 0.00055 0.00000 0.00422 0.00365 -2.79090 D7 0.01674 0.00001 0.00000 -0.03410 -0.03393 -0.01719 D8 2.90096 -0.00007 0.00000 -0.04536 -0.04568 2.85527 D9 -2.86823 -0.00008 0.00000 -0.04429 -0.04386 -2.91209 D10 0.01599 -0.00015 0.00000 -0.05555 -0.05561 -0.03962 D11 -3.08824 -0.00009 0.00000 0.10682 0.10704 -2.98120 D12 0.94354 0.00000 0.00000 0.11078 0.11170 1.05523 D13 -0.98075 0.00002 0.00000 0.09062 0.09023 -0.89052 D14 -0.97390 0.00011 0.00000 0.10659 0.10694 -0.86696 D15 3.05787 0.00020 0.00000 0.11056 0.11160 -3.11372 D16 1.13359 0.00022 0.00000 0.09040 0.09013 1.22372 D17 1.08151 0.00025 0.00000 0.10080 0.10176 1.18327 D18 -1.16990 0.00034 0.00000 0.10477 0.10641 -1.06348 D19 -3.09419 0.00036 0.00000 0.08461 0.08495 -3.00923 D20 -0.60080 -0.00031 0.00000 0.07452 0.07421 -0.52659 D21 -2.77987 -0.00024 0.00000 0.06778 0.06801 -2.71186 D22 1.47947 -0.00025 0.00000 0.07676 0.07676 1.55622 D23 1.17493 -0.00013 0.00000 0.07155 0.07056 1.24549 D24 -1.00414 -0.00006 0.00000 0.06481 0.06436 -0.93978 D25 -3.02799 -0.00007 0.00000 0.07379 0.07311 -2.95488 D26 2.94348 0.00004 0.00000 0.06288 0.06240 3.00588 D27 0.76441 0.00010 0.00000 0.05614 0.05621 0.82061 D28 -1.25944 0.00010 0.00000 0.06512 0.06495 -1.19449 D29 1.13137 -0.00018 0.00000 -0.01255 -0.01379 1.11757 D30 -1.75113 -0.00023 0.00000 -0.00404 -0.00484 -1.75596 D31 2.95781 -0.00003 0.00000 -0.02675 -0.02718 2.93063 D32 0.07532 -0.00008 0.00000 -0.01824 -0.01823 0.05709 D33 -0.60902 -0.00028 0.00000 0.01224 0.01222 -0.59680 D34 2.79167 -0.00033 0.00000 0.02075 0.02118 2.81285 D35 -1.02118 0.00033 0.00000 0.11358 0.11274 -0.90844 D36 3.01790 0.00011 0.00000 0.10540 0.10533 3.12323 D37 0.91431 0.00024 0.00000 0.09989 0.09991 1.01422 D38 -3.13447 0.00013 0.00000 0.11134 0.11059 -3.02388 D39 0.90461 -0.00009 0.00000 0.10316 0.10318 1.00779 D40 -1.19898 0.00004 0.00000 0.09765 0.09776 -1.10121 D41 1.10051 -0.00021 0.00000 0.09699 0.09574 1.19625 D42 -1.14360 -0.00043 0.00000 0.08881 0.08833 -1.05526 D43 3.03600 -0.00030 0.00000 0.08330 0.08291 3.11892 D44 2.72000 0.00024 0.00000 0.06154 0.06107 2.78107 D45 -1.54026 0.00022 0.00000 0.05813 0.05783 -1.48244 D46 0.54230 0.00036 0.00000 0.05463 0.05454 0.59684 D47 0.94089 0.00002 0.00000 0.07922 0.07957 1.02046 D48 2.96381 0.00001 0.00000 0.07581 0.07632 3.04013 D49 -1.23682 0.00014 0.00000 0.07231 0.07304 -1.16378 D50 -0.83580 -0.00004 0.00000 0.09674 0.09674 -0.73905 D51 1.18712 -0.00006 0.00000 0.09333 0.09350 1.28062 D52 -3.01351 0.00008 0.00000 0.08983 0.09022 -2.92329 D53 0.04352 -0.00022 0.00000 -0.12323 -0.12274 -0.07922 D54 1.84003 -0.00021 0.00000 -0.12329 -0.12410 1.71592 D55 -1.73608 -0.00066 0.00000 -0.07375 -0.07403 -1.81011 D56 -1.76107 -0.00013 0.00000 -0.08939 -0.08815 -1.84922 D57 0.03544 -0.00013 0.00000 -0.08945 -0.08951 -0.05408 D58 2.74251 -0.00058 0.00000 -0.03991 -0.03944 2.70307 D59 1.77846 0.00050 0.00000 -0.06056 -0.05978 1.71867 D60 -2.70822 0.00051 0.00000 -0.06062 -0.06115 -2.76937 D61 -0.00114 0.00006 0.00000 -0.01107 -0.01108 -0.01222 D62 1.82264 0.00020 0.00000 0.02415 0.02202 1.84466 D63 -1.30914 0.00030 0.00000 0.03546 0.03376 -1.27538 D64 -2.85949 0.00034 0.00000 0.01079 0.01057 -2.84892 D65 0.29192 0.00044 0.00000 0.02211 0.02231 0.31423 D66 -0.08625 -0.00029 0.00000 -0.01025 -0.00993 -0.09617 D67 3.06516 -0.00019 0.00000 0.00107 0.00181 3.06697 D68 -1.84550 0.00033 0.00000 0.05331 0.05530 -1.79020 D69 1.29953 -0.00042 0.00000 0.03829 0.03998 1.33951 D70 0.08811 0.00023 0.00000 0.02806 0.02765 0.11576 D71 -3.05004 -0.00051 0.00000 0.01304 0.01233 -3.03772 D72 2.82723 -0.00007 0.00000 0.07455 0.07458 2.90182 D73 -0.31092 -0.00081 0.00000 0.05953 0.05926 -0.25166 D74 0.04087 -0.00004 0.00000 -0.08965 -0.08988 -0.04901 D75 2.21708 -0.00020 0.00000 -0.08739 -0.08785 2.12924 D76 -2.01690 -0.00030 0.00000 -0.09835 -0.09852 -2.11543 D77 -2.13144 0.00010 0.00000 -0.10022 -0.10008 -2.23152 D78 0.04477 -0.00007 0.00000 -0.09797 -0.09804 -0.05327 D79 2.09397 -0.00016 0.00000 -0.10893 -0.10872 1.98525 D80 2.10420 0.00019 0.00000 -0.09427 -0.09433 2.00987 D81 -2.00277 0.00003 0.00000 -0.09201 -0.09229 -2.09506 D82 0.04643 -0.00007 0.00000 -0.10297 -0.10297 -0.05654 D83 0.14600 0.00041 0.00000 0.02818 0.02739 0.17340 D84 -3.00435 0.00034 0.00000 0.01832 0.01745 -2.98690 D85 -0.14654 -0.00044 0.00000 -0.03530 -0.03462 -0.18116 D86 2.99198 0.00023 0.00000 -0.02188 -0.02109 2.97089 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.355179 0.001800 NO RMS Displacement 0.078014 0.001200 NO Predicted change in Energy=-3.294189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611593 -1.947447 0.134992 2 6 0 -1.289332 -2.175442 0.440515 3 6 0 -2.187242 0.397040 0.299461 4 6 0 -3.061253 -0.623335 0.054502 5 1 0 -3.214671 -2.745687 -0.254241 6 1 0 -3.991441 -0.409389 -0.429350 7 6 0 -0.409835 -1.294789 -1.394828 8 1 0 0.529211 -1.692814 -1.088279 9 6 0 -0.774531 0.020694 -1.446669 10 1 0 -0.194897 0.860255 -1.145984 11 1 0 -2.470746 1.402563 0.050585 12 1 0 -0.886224 -3.164620 0.330823 13 6 0 -1.092512 0.217563 1.333983 14 1 0 -0.288991 0.922993 1.172106 15 1 0 -1.529834 0.461493 2.296296 16 6 0 -0.552505 -1.247616 1.386196 17 1 0 0.512288 -1.280683 1.197741 18 1 0 -0.698049 -1.635407 2.389574 19 6 0 -1.254264 -2.049801 -2.353342 20 6 0 -1.849372 0.163475 -2.446989 21 8 0 -2.182362 -1.135851 -2.843618 22 8 0 -1.256077 -3.190519 -2.697735 23 8 0 -2.400047 1.120516 -2.887972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376118 0.000000 3 C 2.388250 2.728333 0.000000 4 C 1.400694 2.386996 1.365674 0.000000 5 H 1.073496 2.124805 3.352452 2.150172 0.000000 6 H 2.141981 3.343202 2.106331 1.070110 2.468263 7 C 2.759357 2.217555 2.981958 3.095388 3.357552 8 H 3.380219 2.424302 3.697624 3.916780 3.977539 9 C 3.122503 2.941003 2.277358 2.810229 3.876730 10 H 3.919758 3.595862 2.504659 3.443574 4.787177 11 H 3.354031 3.788127 1.073960 2.110207 4.225438 12 H 2.120556 1.073779 3.791972 3.356372 2.437102 13 C 2.903869 2.561933 1.516866 2.494018 3.975785 14 H 3.835298 3.337096 2.154413 3.365354 4.904415 15 H 3.412393 3.233449 2.103257 2.923652 4.430567 16 C 2.509007 1.515945 2.560908 2.908084 3.467330 17 H 3.366398 2.149377 3.302896 3.809107 4.259661 18 H 2.973576 2.107151 3.273699 3.472979 3.815215 19 C 2.836305 2.796900 3.727578 3.331325 2.955280 20 C 3.421052 3.757906 2.776994 2.888803 3.890426 21 O 3.116897 3.558621 3.496959 3.071517 3.219023 22 O 3.377424 3.298500 4.766637 4.174195 3.163010 23 O 4.312245 4.814130 3.275428 3.483728 4.748439 6 7 8 9 10 6 H 0.000000 7 C 3.813658 0.000000 8 H 4.745278 1.064990 0.000000 9 C 3.401238 1.366084 2.182727 0.000000 10 H 4.066855 2.179985 2.654397 1.063602 0.000000 11 H 2.413715 3.689482 4.458488 2.651127 2.627806 12 H 4.220371 2.588646 2.486668 3.649408 4.342638 13 C 3.450537 3.193692 3.485238 2.805690 2.714590 14 H 4.248299 3.394453 3.552639 2.812095 2.320847 15 H 3.774532 4.238316 4.509552 3.843771 3.713537 16 C 3.978079 2.785081 2.737031 3.111757 3.314052 17 H 4.867253 2.751712 2.322935 3.215958 3.252194 18 H 4.505095 3.810615 3.688485 4.179148 4.356794 19 C 3.726236 1.483864 2.215537 2.310660 3.323913 20 C 2.997916 2.303442 3.309012 1.475232 2.217072 21 O 3.103096 2.294800 3.277812 2.295877 3.288832 22 O 4.512479 2.451018 2.832088 3.479790 4.465736 23 O 3.304235 3.467581 4.442327 2.435008 2.822224 11 12 13 14 15 11 H 0.000000 12 H 4.842355 0.000000 13 C 2.225054 3.533843 0.000000 14 H 2.499571 4.215807 1.081426 0.000000 15 H 2.610393 4.174448 1.084804 1.736801 0.000000 16 C 3.533689 2.213614 1.562397 2.197002 2.168988 17 H 4.173041 2.501320 2.199701 2.344971 2.900390 18 H 4.224048 2.571451 2.168725 2.862685 2.257776 19 C 4.379213 2.929678 4.331682 4.711480 5.291660 20 C 2.856453 4.440733 3.856361 4.013666 4.763369 21 O 3.860456 3.984087 4.524583 4.893847 5.421809 22 O 5.488632 3.051168 5.281717 5.729914 6.192938 23 O 2.952908 5.569083 4.511084 4.580372 5.297945 16 17 18 19 20 16 C 0.000000 17 H 1.081847 0.000000 18 H 1.085509 1.735284 0.000000 19 C 3.888458 4.040103 4.793364 0.000000 20 C 4.285598 4.576799 5.287141 2.293799 0.000000 21 O 4.534341 4.859495 5.462512 1.391777 1.398729 22 O 4.576940 4.685011 5.348877 1.191573 3.415281 23 O 5.223980 5.562418 6.192285 3.413145 1.188964 21 22 23 21 O 0.000000 22 O 2.258527 0.000000 23 O 2.267276 4.464288 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 0.842593 -0.794185 1.389987 2 6 0 1.281632 -1.377842 0.223672 3 6 0 1.246180 1.344165 0.405955 4 6 0 0.818008 0.603962 1.470772 5 1 0 0.321529 -1.385087 2.119179 6 1 0 0.247352 1.079034 2.241351 7 6 0 -0.359889 -0.673940 -1.090664 8 1 0 0.021328 -1.320171 -1.846484 9 6 0 -0.346848 0.692071 -1.085150 10 1 0 0.087191 1.333215 -1.814392 11 1 0 1.048489 2.399595 0.386541 12 1 0 1.139806 -2.431939 0.076144 13 6 0 2.383980 0.832416 -0.456834 14 1 0 2.375559 1.307375 -1.428340 15 1 0 3.304951 1.136805 0.028922 16 6 0 2.379692 -0.724133 -0.591814 17 1 0 2.315477 -1.028306 -1.628032 18 1 0 3.324097 -1.107326 -0.218191 19 6 0 -1.469203 -1.132135 -0.218121 20 6 0 -1.451451 1.161576 -0.227405 21 8 0 -1.988948 0.016984 0.370465 22 8 0 -1.903203 -2.213959 0.029162 23 8 0 -1.874591 2.250111 -0.004514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378090 0.8884135 0.6699031 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 823.7625922455 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= 2.94D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.020859 -0.002895 0.002392 Ang= -2.43 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) = -605.609834566 A.U. after 16 cycles NFock= 16 Conv=0.35D-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 0.006722969 -0.000687783 0.002805311 2 6 -0.008361776 -0.000309939 -0.000132678 3 6 0.001096081 -0.001361176 0.002109800 4 6 0.000027929 -0.000100837 -0.003217631 5 1 0.000324131 0.001721197 -0.000580617 6 1 -0.002390818 -0.001335625 -0.000099913 7 6 0.003931916 -0.002676800 -0.001596474 8 1 0.000620755 0.000930953 0.000891973 9 6 0.001024865 -0.000676415 -0.001355763 10 1 0.000509647 0.000530796 0.000271639 11 1 0.000468524 0.000050242 0.000703031 12 1 -0.000846669 -0.000653182 0.000532434 13 6 0.000727814 0.000339922 -0.000159647 14 1 0.000253588 -0.000154299 -0.000426349 15 1 -0.000128356 -0.000123584 0.000220657 16 6 0.000732620 0.000936976 0.000402701 17 1 0.000257853 0.000684772 -0.000509400 18 1 -0.000488934 -0.000044565 -0.000523678 19 6 -0.005810371 0.000947539 -0.000830617 20 6 -0.002077963 -0.005655276 0.001331886 21 8 0.001566467 0.003200257 -0.001056558 22 8 0.003865770 -0.000676751 0.002458126 23 8 -0.002026044 0.005113577 -0.001238230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361776 RMS 0.002187109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006121642 RMS 0.001078387 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 18 24 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 --- -0.13068 -0.00048 0.00393 0.00659 0.01112 Eigenvalues --- 0.01363 0.01749 0.01839 0.01891 0.02479 Eigenvalues --- 0.02751 0.03037 0.03257 0.03546 0.03726 Eigenvalues --- 0.03937 0.04663 0.04857 0.05179 0.05300 Eigenvalues --- 0.05742 0.05986 0.06889 0.07398 0.08335 Eigenvalues --- 0.08724 0.08986 0.09667 0.10445 0.10551 Eigenvalues --- 0.11604 0.13040 0.13632 0.13971 0.14934 Eigenvalues --- 0.16034 0.17382 0.22626 0.23037 0.24845 Eigenvalues --- 0.25933 0.28264 0.28723 0.29259 0.29416 Eigenvalues --- 0.29578 0.29664 0.29871 0.29946 0.30011 Eigenvalues --- 0.30196 0.30268 0.33737 0.34403 0.35350 Eigenvalues --- 0.36964 0.40922 0.41381 0.42750 0.53438 Eigenvalues --- 0.70224 0.74102 0.82641 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 -0.55962 -0.46048 -0.21928 0.16021 0.13961 R1 D46 D33 D34 R13 1 0.13901 0.12877 -0.12233 -0.11954 0.11412 RFO step: Lambda0=8.541807177D-05 Lambda=-1.48154030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06049821 RMS(Int)= 0.00297019 Iteration 2 RMS(Cart)= 0.00342621 RMS(Int)= 0.00079366 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00079365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60049 -0.00612 0.00000 -0.03312 -0.03347 2.56702 R2 2.64693 -0.00080 0.00000 -0.01659 -0.01669 2.63024 R3 2.02861 -0.00125 0.00000 -0.01006 -0.01006 2.01856 R4 4.19057 0.00163 0.00000 0.02886 0.02898 4.21955 R5 2.02915 0.00023 0.00000 0.00145 0.00145 2.03060 R6 2.86472 0.00068 0.00000 0.00885 0.00816 2.87288 R7 2.58075 0.00143 0.00000 -0.01333 -0.01298 2.56777 R8 4.30358 0.00003 0.00000 0.10424 0.10401 4.40760 R9 2.02949 -0.00024 0.00000 -0.00242 -0.00242 2.02707 R10 2.86646 -0.00042 0.00000 -0.00042 0.00053 2.86699 R11 2.02221 0.00186 0.00000 0.00890 0.00890 2.03111 R12 2.01254 0.00046 0.00000 0.00135 0.00135 2.01389 R13 2.58153 -0.00004 0.00000 -0.00196 -0.00254 2.57898 R14 2.80410 -0.00087 0.00000 0.00784 0.00770 2.81180 R15 2.00992 0.00077 0.00000 0.00538 0.00538 2.01530 R16 2.78778 0.00209 0.00000 -0.01141 -0.01153 2.77626 R17 2.04360 0.00015 0.00000 -0.00043 -0.00043 2.04317 R18 2.04998 0.00022 0.00000 0.00328 0.00328 2.05326 R19 2.95250 -0.00120 0.00000 -0.00243 -0.00228 2.95022 R20 2.04440 0.00032 0.00000 0.00189 0.00189 2.04629 R21 2.05132 -0.00040 0.00000 -0.00452 -0.00452 2.04679 R22 2.63008 0.00176 0.00000 0.00511 0.00540 2.63548 R23 2.25175 -0.00007 0.00000 -0.01037 -0.01037 2.24138 R24 2.64321 -0.00102 0.00000 -0.00267 -0.00229 2.64093 R25 2.24682 0.00551 0.00000 -0.00534 -0.00534 2.24148 A1 2.06899 0.00187 0.00000 0.02777 0.02663 2.09563 A2 2.09105 0.00000 0.00000 0.00443 0.00463 2.09569 A3 2.09642 -0.00186 0.00000 -0.02883 -0.02810 2.06832 A4 1.70272 0.00018 0.00000 -0.00599 -0.00541 1.69731 A5 2.08365 -0.00033 0.00000 -0.00937 -0.00940 2.07425 A6 2.09916 0.00035 0.00000 0.01818 0.01649 2.11566 A7 1.70359 0.00029 0.00000 0.03681 0.03690 1.74049 A8 1.65135 -0.00060 0.00000 -0.04538 -0.04594 1.60541 A9 2.03206 0.00003 0.00000 -0.00293 -0.00122 2.03084 A10 1.70722 -0.00021 0.00000 -0.04353 -0.04295 1.66427 A11 2.08178 0.00029 0.00000 0.01803 0.01747 2.09926 A12 2.08956 0.00037 0.00000 0.00043 -0.00072 2.08884 A13 1.71206 -0.00026 0.00000 -0.00244 -0.00194 1.71013 A14 1.62650 0.00028 0.00000 -0.00131 -0.00214 1.62436 A15 2.04805 -0.00060 0.00000 -0.00052 -0.00011 2.04794 A16 2.08351 -0.00154 0.00000 -0.00139 -0.00330 2.08021 A17 2.08752 -0.00082 0.00000 -0.01871 -0.02053 2.06698 A18 2.08063 0.00254 0.00000 0.04424 0.04329 2.12392 A19 1.53384 0.00060 0.00000 0.03024 0.03032 1.56417 A20 1.88383 -0.00031 0.00000 -0.00925 -0.00990 1.87393 A21 1.67786 -0.00044 0.00000 0.01584 0.01601 1.69387 A22 2.22208 -0.00017 0.00000 -0.02701 -0.02732 2.19476 A23 2.09157 0.00074 0.00000 0.02814 0.02748 2.11904 A24 1.88971 -0.00050 0.00000 -0.01517 -0.01488 1.87482 A25 1.87093 -0.00033 0.00000 0.00322 0.00247 1.87340 A26 1.56165 0.00011 0.00000 0.01276 0.01277 1.57443 A27 1.62276 -0.00042 0.00000 -0.01505 -0.01455 1.60821 A28 2.21918 -0.00017 0.00000 0.00811 0.00761 2.22679 A29 1.88961 0.00052 0.00000 0.01225 0.01255 1.90216 A30 2.10873 -0.00013 0.00000 -0.02311 -0.02284 2.08589 A31 1.93582 0.00011 0.00000 -0.00136 -0.00055 1.93527 A32 1.86236 0.00025 0.00000 -0.00727 -0.00648 1.85589 A33 1.96404 -0.00056 0.00000 0.00990 0.00728 1.97132 A34 1.86047 0.00009 0.00000 0.00474 0.00434 1.86482 A35 1.93898 0.00041 0.00000 -0.00709 -0.00599 1.93299 A36 1.89712 -0.00027 0.00000 0.00089 0.00133 1.89845 A37 1.96614 0.00010 0.00000 -0.00542 -0.01009 1.95604 A38 1.92945 0.00023 0.00000 -0.01028 -0.00904 1.92041 A39 1.86796 -0.00033 0.00000 0.01502 0.01626 1.88421 A40 1.94230 -0.00016 0.00000 -0.01568 -0.01470 1.92761 A41 1.89606 -0.00019 0.00000 0.01515 0.01661 1.91268 A42 1.85674 0.00034 0.00000 0.00368 0.00313 1.85987 A43 1.84721 0.00075 0.00000 0.00938 0.00901 1.85622 A44 2.31130 -0.00555 0.00000 -0.05580 -0.05565 2.25566 A45 2.12448 0.00480 0.00000 0.04664 0.04680 2.17128 A46 1.85024 -0.00041 0.00000 0.00312 0.00275 1.85299 A47 2.30077 -0.00109 0.00000 -0.00471 -0.00464 2.29613 A48 2.13211 0.00151 0.00000 0.00136 0.00141 2.13352 A49 1.92983 -0.00015 0.00000 -0.00850 -0.00835 1.92148 D1 -1.14648 0.00012 0.00000 0.02000 0.01994 -1.12655 D2 -2.94730 -0.00024 0.00000 -0.01722 -0.01764 -2.96494 D3 0.59661 -0.00040 0.00000 -0.03302 -0.03421 0.56240 D4 1.74919 -0.00008 0.00000 0.03114 0.03097 1.78015 D5 -0.05163 -0.00044 0.00000 -0.00608 -0.00661 -0.05824 D6 -2.79090 -0.00060 0.00000 -0.02188 -0.02318 -2.81408 D7 -0.01719 -0.00030 0.00000 -0.07963 -0.08019 -0.09738 D8 2.85527 0.00081 0.00000 0.02805 0.02551 2.88079 D9 -2.91209 -0.00037 0.00000 -0.09566 -0.09564 -3.00773 D10 -0.03962 0.00074 0.00000 0.01203 0.01006 -0.02956 D11 -2.98120 -0.00032 0.00000 -0.00692 -0.00703 -2.98823 D12 1.05523 -0.00031 0.00000 0.01235 0.01273 1.06796 D13 -0.89052 0.00048 0.00000 0.02479 0.02504 -0.86548 D14 -0.86696 -0.00056 0.00000 -0.00937 -0.00921 -0.87617 D15 -3.11372 -0.00054 0.00000 0.00990 0.01055 -3.10316 D16 1.22372 0.00024 0.00000 0.02234 0.02287 1.24658 D17 1.18327 -0.00059 0.00000 -0.01519 -0.01441 1.16886 D18 -1.06348 -0.00058 0.00000 0.00408 0.00535 -1.05813 D19 -3.00923 0.00021 0.00000 0.01651 0.01766 -2.99157 D20 -0.52659 0.00050 0.00000 0.15341 0.15349 -0.37310 D21 -2.71186 0.00045 0.00000 0.18615 0.18676 -2.52510 D22 1.55622 0.00011 0.00000 0.17867 0.17867 1.73489 D23 1.24549 0.00042 0.00000 0.12225 0.12163 1.36712 D24 -0.93978 0.00037 0.00000 0.15499 0.15490 -0.78488 D25 -2.95488 0.00003 0.00000 0.14751 0.14681 -2.80807 D26 3.00588 0.00043 0.00000 0.13969 0.13926 -3.13804 D27 0.82061 0.00038 0.00000 0.17243 0.17253 0.99315 D28 -1.19449 0.00004 0.00000 0.16495 0.16444 -1.03005 D29 1.11757 0.00081 0.00000 0.04735 0.04715 1.16473 D30 -1.75596 0.00022 0.00000 -0.05017 -0.05195 -1.80791 D31 2.93063 0.00045 0.00000 0.02290 0.02288 2.95351 D32 0.05709 -0.00013 0.00000 -0.07463 -0.07622 -0.01913 D33 -0.59680 0.00052 0.00000 0.07477 0.07515 -0.52165 D34 2.81285 -0.00007 0.00000 -0.02276 -0.02395 2.78890 D35 -0.90844 -0.00021 0.00000 0.01689 0.01632 -0.89212 D36 3.12323 0.00001 0.00000 0.00242 0.00240 3.12562 D37 1.01422 0.00014 0.00000 0.02518 0.02495 1.03918 D38 -3.02388 -0.00040 0.00000 0.00960 0.00882 -3.01506 D39 1.00779 -0.00018 0.00000 -0.00487 -0.00511 1.00268 D40 -1.10121 -0.00005 0.00000 0.01789 0.01745 -1.08377 D41 1.19625 0.00019 0.00000 0.01072 0.00960 1.20586 D42 -1.05526 0.00041 0.00000 -0.00374 -0.00432 -1.05959 D43 3.11892 0.00054 0.00000 0.01901 0.01823 3.13715 D44 2.78107 -0.00043 0.00000 0.04441 0.04424 2.82532 D45 -1.48244 -0.00013 0.00000 0.04522 0.04544 -1.43699 D46 0.59684 -0.00063 0.00000 0.04732 0.04707 0.64391 D47 1.02046 -0.00042 0.00000 0.09576 0.09548 1.11593 D48 3.04013 -0.00012 0.00000 0.09656 0.09668 3.13681 D49 -1.16378 -0.00062 0.00000 0.09867 0.09830 -1.06548 D50 -0.73905 -0.00018 0.00000 0.09933 0.09884 -0.64021 D51 1.28062 0.00012 0.00000 0.10013 0.10004 1.38066 D52 -2.92329 -0.00038 0.00000 0.10224 0.10167 -2.82162 D53 -0.07922 0.00066 0.00000 -0.02614 -0.02586 -0.10508 D54 1.71592 0.00044 0.00000 -0.00223 -0.00260 1.71333 D55 -1.81011 0.00107 0.00000 -0.01508 -0.01517 -1.82528 D56 -1.84922 0.00019 0.00000 -0.04601 -0.04500 -1.89422 D57 -0.05408 -0.00003 0.00000 -0.02210 -0.02173 -0.07581 D58 2.70307 0.00060 0.00000 -0.03495 -0.03431 2.66877 D59 1.71867 -0.00017 0.00000 -0.01827 -0.01786 1.70082 D60 -2.76937 -0.00039 0.00000 0.00563 0.00541 -2.76396 D61 -0.01222 0.00024 0.00000 -0.00722 -0.00717 -0.01938 D62 1.84466 -0.00019 0.00000 0.00153 0.00088 1.84554 D63 -1.27538 -0.00078 0.00000 -0.01195 -0.01248 -1.28786 D64 -2.84892 0.00034 0.00000 0.04902 0.04983 -2.79909 D65 0.31423 -0.00025 0.00000 0.03554 0.03647 0.35070 D66 -0.09617 0.00044 0.00000 0.00895 0.00901 -0.08716 D67 3.06697 -0.00015 0.00000 -0.00453 -0.00435 3.06262 D68 -1.79020 -0.00033 0.00000 0.00310 0.00369 -1.78651 D69 1.33951 0.00020 0.00000 -0.02080 -0.02027 1.31924 D70 0.11576 -0.00075 0.00000 0.00309 0.00297 0.11873 D71 -3.03772 -0.00022 0.00000 -0.02081 -0.02098 -3.05870 D72 2.90182 -0.00020 0.00000 -0.00131 -0.00131 2.90051 D73 -0.25166 0.00034 0.00000 -0.02520 -0.02526 -0.27692 D74 -0.04901 -0.00016 0.00000 -0.14518 -0.14514 -0.19415 D75 2.12924 0.00011 0.00000 -0.17517 -0.17545 1.95379 D76 -2.11543 0.00031 0.00000 -0.17050 -0.17016 -2.28559 D77 -2.23152 -0.00019 0.00000 -0.14541 -0.14528 -2.37680 D78 -0.05327 0.00007 0.00000 -0.17541 -0.17559 -0.22886 D79 1.98525 0.00028 0.00000 -0.17074 -0.17030 1.81495 D80 2.00987 -0.00037 0.00000 -0.14764 -0.14791 1.86197 D81 -2.09506 -0.00010 0.00000 -0.17763 -0.17822 -2.27328 D82 -0.05654 0.00011 0.00000 -0.17296 -0.17293 -0.22947 D83 0.17340 -0.00087 0.00000 -0.00783 -0.00801 0.16539 D84 -2.98690 -0.00050 0.00000 0.00238 0.00300 -2.98389 D85 -0.18116 0.00118 0.00000 0.00436 0.00454 -0.17662 D86 2.97089 0.00073 0.00000 0.02545 0.02578 2.99668 Item Value Threshold Converged? Maximum Force 0.006122 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.355244 0.001800 NO RMS Displacement 0.060560 0.001200 NO Predicted change in Energy=-1.075779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612761 -1.928734 0.151941 2 6 0 -1.314374 -2.175114 0.466199 3 6 0 -2.216610 0.404899 0.311547 4 6 0 -3.060690 -0.617990 0.015611 5 1 0 -3.237851 -2.720269 -0.199812 6 1 0 -4.007483 -0.448057 -0.463908 7 6 0 -0.409827 -1.334563 -1.394196 8 1 0 0.537287 -1.726271 -1.102195 9 6 0 -0.743583 -0.012359 -1.448047 10 1 0 -0.148030 0.821419 -1.152336 11 1 0 -2.476543 1.412829 0.052406 12 1 0 -0.948823 -3.183779 0.406011 13 6 0 -1.141917 0.211336 1.364779 14 1 0 -0.371031 0.963699 1.271613 15 1 0 -1.623392 0.371142 2.325616 16 6 0 -0.521858 -1.221311 1.345620 17 1 0 0.508963 -1.182922 1.016231 18 1 0 -0.510062 -1.625351 2.350483 19 6 0 -1.281449 -2.053770 -2.362173 20 6 0 -1.801461 0.173107 -2.450467 21 8 0 -2.177477 -1.108693 -2.861145 22 8 0 -1.268600 -3.197086 -2.677560 23 8 0 -2.326706 1.151029 -2.868453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358407 0.000000 3 C 2.372394 2.737593 0.000000 4 C 1.391861 2.382705 1.358805 0.000000 5 H 1.068174 2.107256 3.327326 2.120700 0.000000 6 H 2.125306 3.331766 2.129810 1.074818 2.413510 7 C 2.756174 2.232891 3.033109 3.086763 3.368153 8 H 3.396565 2.467787 3.758258 3.927241 4.006744 9 C 3.118698 2.944087 2.332399 2.806790 3.887446 10 H 3.916552 3.599893 2.568164 3.452476 4.795608 11 H 3.345819 3.794100 1.072679 2.113482 4.210190 12 H 2.099614 1.074549 3.807206 3.345993 2.412781 13 C 2.866053 2.555843 1.517146 2.487917 3.928765 14 H 3.826903 3.375016 2.154100 3.363562 4.894422 15 H 3.315591 3.168019 2.099886 2.894880 4.305936 16 C 2.509420 1.520264 2.566330 2.928922 3.465811 17 H 3.323912 2.147449 3.232105 3.750041 4.228570 18 H 3.057281 2.121246 3.345367 3.601681 3.891488 19 C 2.847595 2.831166 3.750781 3.298639 2.991244 20 C 3.442160 3.776021 2.802641 2.879762 3.937040 21 O 3.152876 3.599086 3.515462 3.049030 3.286984 22 O 3.379581 3.306016 4.775749 4.137209 3.200709 23 O 4.323141 4.817463 3.268215 3.462079 4.789445 6 7 8 9 10 6 H 0.000000 7 C 3.820269 0.000000 8 H 4.764051 1.065704 0.000000 9 C 3.436773 1.364740 2.167426 0.000000 10 H 4.120787 2.185244 2.638730 1.066450 0.000000 11 H 2.464398 3.729897 4.502246 2.699198 2.687590 12 H 4.194799 2.636449 2.570513 3.679342 4.371650 13 C 3.462711 3.246183 3.558091 2.849684 2.774145 14 H 4.269529 3.519950 3.700803 2.913424 2.438340 15 H 3.759843 4.268392 4.562627 3.893799 3.804681 16 C 4.002736 2.744443 2.714511 3.052098 3.248427 17 H 4.809275 2.584053 2.187181 3.001959 3.025179 18 H 4.640988 3.757290 3.609448 4.133413 4.288064 19 C 3.689578 1.487939 2.236649 2.300496 3.318894 20 C 3.032951 2.307687 3.300790 1.469132 2.199838 21 O 3.087411 2.308148 3.293213 2.292345 3.280857 22 O 4.467538 2.419402 2.811814 3.453958 4.441888 23 O 3.341246 3.467856 4.427300 2.424315 2.792908 11 12 13 14 15 11 H 0.000000 12 H 4.856724 0.000000 13 C 2.224216 3.533176 0.000000 14 H 2.474139 4.276059 1.081200 0.000000 15 H 2.642056 4.096022 1.086538 1.740820 0.000000 16 C 3.525888 2.217306 1.561191 2.191459 2.170179 17 H 4.071870 2.549693 2.188800 2.334007 2.945597 18 H 4.287043 2.530254 2.178135 2.808285 2.286068 19 C 4.390415 3.008389 4.363525 4.810237 5.288903 20 C 2.873503 4.489447 3.872023 4.065101 4.783502 21 O 3.864750 4.060774 4.546790 4.963643 5.422123 22 O 5.492099 3.100136 5.289036 5.806352 6.155477 23 O 2.936394 5.604573 4.495220 4.582566 5.299173 16 17 18 19 20 16 C 0.000000 17 H 1.082849 0.000000 18 H 1.083115 1.736198 0.000000 19 C 3.875267 3.921424 4.794550 0.000000 20 C 4.241705 4.381195 5.286897 2.288490 0.000000 21 O 4.522237 4.717681 5.496206 1.394636 1.397518 22 O 4.543928 4.567349 5.322307 1.186088 3.419607 23 O 5.161772 5.345944 6.184317 3.408756 1.186140 21 22 23 21 O 0.000000 22 O 2.284983 0.000000 23 O 2.264656 4.479077 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 0.867991 -0.799533 1.375051 2 6 0 1.294187 -1.386528 0.226546 3 6 0 1.268653 1.342775 0.437905 4 6 0 0.798885 0.587680 1.465282 5 1 0 0.385800 -1.384019 2.127955 6 1 0 0.239216 1.020583 2.274354 7 6 0 -0.381814 -0.700099 -1.079455 8 1 0 -0.026999 -1.336471 -1.857184 9 6 0 -0.356251 0.664347 -1.091641 10 1 0 0.070960 1.300334 -1.833482 11 1 0 1.071489 2.396727 0.407055 12 1 0 1.185978 -2.449960 0.116737 13 6 0 2.408100 0.821767 -0.417631 14 1 0 2.461389 1.356571 -1.355789 15 1 0 3.323363 1.044167 0.124028 16 6 0 2.330690 -0.718177 -0.662369 17 1 0 2.115680 -0.925393 -1.703231 18 1 0 3.292698 -1.168382 -0.450247 19 6 0 -1.494138 -1.116786 -0.183313 20 6 0 -1.444290 1.170356 -0.244012 21 8 0 -2.000990 0.052457 0.383238 22 8 0 -1.903747 -2.205663 0.047710 23 8 0 -1.829219 2.272084 -0.031995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339915 0.8894396 0.6708571 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 823.8466200806 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000176 -0.002858 0.003860 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) = -605.608559580 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -0.002083988 -0.008778099 0.000339569 2 6 0.003217548 -0.003681992 0.007717818 3 6 0.000463882 -0.000532851 -0.001395647 4 6 -0.008349432 0.010034658 0.004553881 5 1 -0.000215790 -0.003484448 -0.002562988 6 1 0.003446152 0.002596869 -0.001075951 7 6 0.000540676 0.012812152 -0.010037226 8 1 -0.002825232 -0.003436773 0.001803362 9 6 0.010207582 -0.000118884 -0.003070640 10 1 -0.000724676 -0.001602173 0.002610873 11 1 -0.000997137 0.000413828 0.000604342 12 1 0.000995463 0.000482883 -0.000652407 13 6 0.000466419 -0.001179368 0.001300833 14 1 0.000243898 0.000018668 -0.000290494 15 1 0.000291933 0.000017085 -0.000439769 16 6 0.001803829 0.002794071 -0.004114550 17 1 -0.000098958 -0.000356815 0.002175633 18 1 -0.001872066 0.000368075 0.001072212 19 6 0.005372650 0.007382850 0.008735705 20 6 -0.004727109 -0.008052233 0.007219572 21 8 0.003696644 -0.006923043 -0.001963402 22 8 -0.005398267 -0.008144488 -0.007062415 23 8 -0.003454021 0.009370027 -0.005468311 ------------------------------------------------------------------- Cartesian Forces: Max 0.012812152 RMS 0.004651431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181690 RMS 0.002161732 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 23 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 --- -0.13049 -0.00320 0.00227 0.00965 0.01146 Eigenvalues --- 0.01362 0.01730 0.01851 0.02133 0.02518 Eigenvalues --- 0.02792 0.03056 0.03260 0.03501 0.03733 Eigenvalues --- 0.04014 0.04594 0.04800 0.05172 0.05292 Eigenvalues --- 0.05712 0.05951 0.06836 0.07402 0.08339 Eigenvalues --- 0.08778 0.09075 0.09666 0.10440 0.10627 Eigenvalues --- 0.11594 0.13310 0.13633 0.14020 0.14901 Eigenvalues --- 0.15989 0.17402 0.22538 0.22993 0.24864 Eigenvalues --- 0.25934 0.28260 0.28744 0.29234 0.29410 Eigenvalues --- 0.29582 0.29655 0.29868 0.29954 0.30020 Eigenvalues --- 0.30184 0.30271 0.33691 0.34392 0.35373 Eigenvalues --- 0.36899 0.40891 0.41303 0.42779 0.53375 Eigenvalues --- 0.70273 0.74128 0.82732 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 -0.56454 -0.47040 -0.22147 0.16355 0.14475 R1 D33 D46 D20 R13 1 0.14223 -0.12960 0.12259 -0.12051 0.11681 RFO step: Lambda0=7.898971038D-04 Lambda=-5.01986712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.07108415 RMS(Int)= 0.00261781 Iteration 2 RMS(Cart)= 0.00354170 RMS(Int)= 0.00089282 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00089281 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56702 0.00507 0.00000 0.01926 0.01926 2.58627 R2 2.63024 0.01079 0.00000 0.03796 0.03744 2.66767 R3 2.01856 0.00355 0.00000 0.00860 0.00860 2.02716 R4 4.21955 0.00556 0.00000 0.11662 0.11691 4.33646 R5 2.03060 -0.00008 0.00000 -0.00005 -0.00005 2.03056 R6 2.87288 0.00113 0.00000 -0.00514 -0.00495 2.86793 R7 2.56777 -0.00098 0.00000 0.01391 0.01343 2.58120 R8 4.40760 0.00307 0.00000 -0.16085 -0.16136 4.24623 R9 2.02707 0.00048 0.00000 0.00125 0.00125 2.02832 R10 2.86699 0.00077 0.00000 0.00369 0.00419 2.87118 R11 2.03111 -0.00215 0.00000 -0.01658 -0.01658 2.01453 R12 2.01389 -0.00075 0.00000 -0.00865 -0.00865 2.00524 R13 2.57898 -0.00232 0.00000 -0.00667 -0.00762 2.57136 R14 2.81180 0.00049 0.00000 -0.00934 -0.00942 2.80238 R15 2.01530 -0.00093 0.00000 0.00018 0.00018 2.01548 R16 2.77626 0.00411 0.00000 0.01272 0.01248 2.78874 R17 2.04317 0.00021 0.00000 0.00313 0.00313 2.04630 R18 2.05326 -0.00052 0.00000 -0.00478 -0.00478 2.04847 R19 2.95022 -0.00069 0.00000 -0.01432 -0.01345 2.93678 R20 2.04629 -0.00077 0.00000 -0.00446 -0.00446 2.04183 R21 2.04679 0.00084 0.00000 0.00368 0.00368 2.05047 R22 2.63548 -0.00358 0.00000 0.01147 0.01180 2.64728 R23 2.24138 0.00967 0.00000 0.00837 0.00837 2.24975 R24 2.64093 0.00258 0.00000 0.00919 0.00975 2.65068 R25 2.24148 0.01118 0.00000 0.00551 0.00551 2.24699 A1 2.09563 -0.00306 0.00000 -0.01625 -0.01592 2.07970 A2 2.09569 -0.00028 0.00000 -0.01034 -0.01055 2.08514 A3 2.06832 0.00320 0.00000 0.02696 0.02676 2.09508 A4 1.69731 -0.00022 0.00000 -0.01022 -0.00932 1.68799 A5 2.07425 -0.00048 0.00000 0.00119 0.00036 2.07461 A6 2.11566 0.00021 0.00000 0.01880 0.01781 2.13347 A7 1.74049 0.00019 0.00000 0.00319 0.00372 1.74421 A8 1.60541 -0.00042 0.00000 -0.04018 -0.04134 1.56407 A9 2.03084 0.00045 0.00000 -0.00211 -0.00157 2.02927 A10 1.66427 0.00074 0.00000 0.01411 0.01519 1.67946 A11 2.09926 -0.00137 0.00000 -0.00214 -0.00301 2.09624 A12 2.08884 0.00091 0.00000 -0.02434 -0.02668 2.06217 A13 1.71013 0.00034 0.00000 -0.02042 -0.01988 1.69024 A14 1.62436 -0.00045 0.00000 0.07969 0.07890 1.70326 A15 2.04794 0.00027 0.00000 0.00267 0.00276 2.05070 A16 2.08021 -0.00028 0.00000 -0.00908 -0.00957 2.07065 A17 2.06698 0.00317 0.00000 0.04270 0.04192 2.10891 A18 2.12392 -0.00315 0.00000 -0.04130 -0.04141 2.08251 A19 1.56417 -0.00117 0.00000 -0.03128 -0.03048 1.53369 A20 1.87393 0.00000 0.00000 -0.02108 -0.02248 1.85145 A21 1.69387 -0.00053 0.00000 -0.02732 -0.02603 1.66784 A22 2.19476 0.00039 0.00000 0.03677 0.03555 2.23031 A23 2.11904 -0.00159 0.00000 -0.03337 -0.03513 2.08391 A24 1.87482 0.00190 0.00000 0.03092 0.03055 1.90538 A25 1.87340 0.00119 0.00000 0.03318 0.03113 1.90453 A26 1.57443 -0.00102 0.00000 0.00802 0.00883 1.58326 A27 1.60821 -0.00084 0.00000 -0.00580 -0.00451 1.60371 A28 2.22679 -0.00071 0.00000 -0.01134 -0.01213 2.21466 A29 1.90216 -0.00098 0.00000 -0.02241 -0.02228 1.87988 A30 2.08589 0.00208 0.00000 0.02047 0.02068 2.10657 A31 1.93527 0.00002 0.00000 0.00634 0.00713 1.94240 A32 1.85589 -0.00053 0.00000 -0.00786 -0.00747 1.84841 A33 1.97132 0.00083 0.00000 -0.00310 -0.00505 1.96627 A34 1.86482 0.00018 0.00000 0.00330 0.00302 1.86784 A35 1.93299 -0.00076 0.00000 0.00108 0.00159 1.93458 A36 1.89845 0.00025 0.00000 0.00012 0.00070 1.89914 A37 1.95604 0.00116 0.00000 -0.00449 -0.00652 1.94953 A38 1.92041 0.00041 0.00000 0.00231 0.00282 1.92323 A39 1.88421 -0.00051 0.00000 0.00729 0.00801 1.89222 A40 1.92761 -0.00080 0.00000 0.00430 0.00479 1.93240 A41 1.91268 -0.00049 0.00000 -0.00619 -0.00544 1.90723 A42 1.85987 0.00018 0.00000 -0.00317 -0.00350 1.85638 A43 1.85622 -0.00043 0.00000 -0.01904 -0.01988 1.83634 A44 2.25566 0.00829 0.00000 0.10482 0.10487 2.36053 A45 2.17128 -0.00786 0.00000 -0.08606 -0.08584 2.08544 A46 1.85299 -0.00185 0.00000 0.00680 0.00600 1.85899 A47 2.29613 0.00092 0.00000 -0.01981 -0.01945 2.27668 A48 2.13352 0.00100 0.00000 0.01238 0.01263 2.14615 A49 1.92148 0.00160 0.00000 -0.00058 -0.00076 1.92072 D1 -1.12655 -0.00029 0.00000 0.01420 0.01553 -1.11101 D2 -2.96494 -0.00024 0.00000 0.01631 0.01671 -2.94823 D3 0.56240 -0.00089 0.00000 -0.03610 -0.03633 0.52607 D4 1.78015 -0.00053 0.00000 0.01969 0.02052 1.80068 D5 -0.05824 -0.00049 0.00000 0.02180 0.02169 -0.03654 D6 -2.81408 -0.00113 0.00000 -0.03061 -0.03134 -2.84542 D7 -0.09738 0.00103 0.00000 0.04006 0.04047 -0.05691 D8 2.88079 -0.00102 0.00000 -0.01544 -0.01696 2.86383 D9 -3.00773 0.00172 0.00000 0.03951 0.04046 -2.96727 D10 -0.02956 -0.00033 0.00000 -0.01598 -0.01697 -0.04653 D11 -2.98823 0.00160 0.00000 -0.04359 -0.04275 -3.03099 D12 1.06796 0.00164 0.00000 -0.06596 -0.06479 1.00316 D13 -0.86548 -0.00021 0.00000 -0.08357 -0.08269 -0.94817 D14 -0.87617 0.00109 0.00000 -0.04436 -0.04403 -0.92020 D15 -3.10316 0.00113 0.00000 -0.06674 -0.06607 3.11395 D16 1.24658 -0.00072 0.00000 -0.08435 -0.08397 1.16261 D17 1.16886 0.00148 0.00000 -0.05457 -0.05357 1.11529 D18 -1.05813 0.00153 0.00000 -0.07695 -0.07561 -1.13374 D19 -2.99157 -0.00032 0.00000 -0.09455 -0.09351 -3.08508 D20 -0.37310 -0.00047 0.00000 0.07091 0.07092 -0.30218 D21 -2.52510 -0.00055 0.00000 0.06685 0.06730 -2.45780 D22 1.73489 -0.00070 0.00000 0.06529 0.06541 1.80030 D23 1.36712 -0.00097 0.00000 0.03654 0.03589 1.40301 D24 -0.78488 -0.00105 0.00000 0.03248 0.03228 -0.75260 D25 -2.80807 -0.00119 0.00000 0.03092 0.03038 -2.77769 D26 -3.13804 -0.00091 0.00000 0.01920 0.01891 -3.11914 D27 0.99315 -0.00099 0.00000 0.01513 0.01529 1.00844 D28 -1.03005 -0.00113 0.00000 0.01357 0.01340 -1.01665 D29 1.16473 -0.00067 0.00000 0.02071 0.01946 1.18419 D30 -1.80791 0.00083 0.00000 0.06983 0.06795 -1.73996 D31 2.95351 -0.00012 0.00000 0.00487 0.00469 2.95820 D32 -0.01913 0.00137 0.00000 0.05399 0.05318 0.03405 D33 -0.52165 -0.00073 0.00000 -0.07624 -0.07557 -0.59723 D34 2.78890 0.00077 0.00000 -0.02713 -0.02708 2.76182 D35 -0.89212 -0.00136 0.00000 -0.08733 -0.08860 -0.98071 D36 3.12562 -0.00049 0.00000 -0.08715 -0.08807 3.03755 D37 1.03918 -0.00250 0.00000 -0.10786 -0.10904 0.93013 D38 -3.01506 -0.00017 0.00000 -0.08425 -0.08481 -3.09987 D39 1.00268 0.00070 0.00000 -0.08407 -0.08428 0.91840 D40 -1.08377 -0.00132 0.00000 -0.10478 -0.10525 -1.18902 D41 1.20586 -0.00041 0.00000 -0.09916 -0.09982 1.10603 D42 -1.05959 0.00046 0.00000 -0.09898 -0.09929 -1.15888 D43 3.13715 -0.00156 0.00000 -0.11969 -0.12027 3.01688 D44 2.82532 0.00074 0.00000 0.12459 0.12388 2.94920 D45 -1.43699 0.00066 0.00000 0.12728 0.12684 -1.31016 D46 0.64391 0.00109 0.00000 0.12055 0.12005 0.76395 D47 1.11593 0.00002 0.00000 0.06503 0.06582 1.18175 D48 3.13681 -0.00006 0.00000 0.06773 0.06877 -3.07761 D49 -1.06548 0.00038 0.00000 0.06099 0.06198 -1.00350 D50 -0.64021 -0.00017 0.00000 0.04511 0.04482 -0.59539 D51 1.38066 -0.00025 0.00000 0.04780 0.04778 1.42844 D52 -2.82162 0.00019 0.00000 0.04107 0.04099 -2.78063 D53 -0.10508 -0.00043 0.00000 0.08334 0.08357 -0.02152 D54 1.71333 -0.00115 0.00000 0.11738 0.11632 1.82965 D55 -1.82528 0.00040 0.00000 0.08496 0.08517 -1.74011 D56 -1.89422 0.00094 0.00000 0.12405 0.12636 -1.76786 D57 -0.07581 0.00022 0.00000 0.15810 0.15912 0.08331 D58 2.66877 0.00176 0.00000 0.12568 0.12796 2.79673 D59 1.70082 -0.00027 0.00000 0.05661 0.05694 1.75776 D60 -2.76396 -0.00099 0.00000 0.09065 0.08970 -2.67426 D61 -0.01938 0.00056 0.00000 0.05823 0.05854 0.03916 D62 1.84554 0.00046 0.00000 -0.08901 -0.09083 1.75470 D63 -1.28786 0.00047 0.00000 -0.05044 -0.05150 -1.33937 D64 -2.79909 -0.00152 0.00000 -0.14850 -0.14653 -2.94562 D65 0.35070 -0.00151 0.00000 -0.10993 -0.10720 0.24350 D66 -0.08716 0.00018 0.00000 -0.06361 -0.06362 -0.15078 D67 3.06262 0.00019 0.00000 -0.02505 -0.02429 3.03833 D68 -1.78651 -0.00220 0.00000 -0.06120 -0.05941 -1.84592 D69 1.31924 0.00017 0.00000 -0.08124 -0.07966 1.23959 D70 0.11873 -0.00139 0.00000 -0.03147 -0.03141 0.08732 D71 -3.05870 0.00098 0.00000 -0.05150 -0.05165 -3.11035 D72 2.90051 -0.00065 0.00000 -0.06820 -0.06809 2.83241 D73 -0.27692 0.00172 0.00000 -0.08824 -0.08834 -0.36526 D74 -0.19415 -0.00002 0.00000 -0.11063 -0.11025 -0.30440 D75 1.95379 0.00075 0.00000 -0.10770 -0.10777 1.84602 D76 -2.28559 0.00020 0.00000 -0.11274 -0.11249 -2.39808 D77 -2.37680 -0.00009 0.00000 -0.11752 -0.11709 -2.49389 D78 -0.22886 0.00068 0.00000 -0.11459 -0.11462 -0.34348 D79 1.81495 0.00013 0.00000 -0.11964 -0.11934 1.69561 D80 1.86197 -0.00002 0.00000 -0.12222 -0.12211 1.73986 D81 -2.27328 0.00076 0.00000 -0.11929 -0.11963 -2.39291 D82 -0.22947 0.00021 0.00000 -0.12433 -0.12435 -0.35382 D83 0.16539 -0.00090 0.00000 0.04360 0.04225 0.20763 D84 -2.98389 -0.00082 0.00000 0.00851 0.01150 -2.97239 D85 -0.17662 0.00132 0.00000 -0.01168 -0.01085 -0.18747 D86 2.99668 -0.00079 0.00000 0.00684 0.00831 3.00499 Item Value Threshold Converged? Maximum Force 0.011182 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.347244 0.001800 NO RMS Displacement 0.070639 0.001200 NO Predicted change in Energy=-3.632900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645717 -1.896162 0.137516 2 6 0 -1.350740 -2.175357 0.481235 3 6 0 -2.139989 0.434363 0.278188 4 6 0 -3.045319 -0.549399 -0.001637 5 1 0 -3.276872 -2.683845 -0.225724 6 1 0 -3.951680 -0.297447 -0.503111 7 6 0 -0.377472 -1.292239 -1.399924 8 1 0 0.549000 -1.675595 -1.052535 9 6 0 -0.773895 0.008308 -1.454242 10 1 0 -0.186498 0.867007 -1.219474 11 1 0 -2.356664 1.454027 0.022461 12 1 0 -1.002621 -3.189525 0.411401 13 6 0 -1.135306 0.188573 1.391138 14 1 0 -0.358590 0.943082 1.393382 15 1 0 -1.686336 0.297713 2.318243 16 6 0 -0.520515 -1.237754 1.338483 17 1 0 0.496474 -1.202471 0.975243 18 1 0 -0.472270 -1.644344 2.343329 19 6 0 -1.178833 -2.086197 -2.362531 20 6 0 -1.888000 0.098131 -2.417833 21 8 0 -2.178747 -1.215446 -2.814674 22 8 0 -1.163230 -3.211972 -2.749472 23 8 0 -2.510460 1.039740 -2.791695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368597 0.000000 3 C 2.388911 2.734005 0.000000 4 C 1.411672 2.397604 1.365911 0.000000 5 H 1.072727 2.113843 3.357030 2.158632 0.000000 6 H 2.161442 3.355648 2.104329 1.066043 2.495436 7 C 2.805954 2.294756 2.983904 3.102326 3.423716 8 H 3.416297 2.492233 3.667888 3.910477 4.041965 9 C 3.108764 2.974427 2.247009 2.753264 3.875801 10 H 3.940086 3.674758 2.499260 3.414995 4.811080 11 H 3.364604 3.794046 1.073340 2.118618 4.246217 12 H 2.108925 1.074524 3.800515 3.363552 2.415338 13 C 2.863395 2.542145 1.519361 2.476404 3.930818 14 H 3.856093 3.397210 2.162368 3.375217 4.928739 15 H 3.238683 3.098919 2.094349 2.818914 4.229805 16 C 2.528301 1.517645 2.557908 2.940134 3.483594 17 H 3.325110 2.145402 3.180574 3.731635 4.227875 18 H 3.106911 2.126283 3.371515 3.649432 3.942891 19 C 2.904840 2.850353 3.774976 3.379251 3.053669 20 C 3.328836 3.723170 2.728568 2.756209 3.804432 21 O 3.065430 3.531294 3.505591 3.017903 3.172497 22 O 3.501973 3.398116 4.839064 4.264053 3.334022 23 O 4.149469 4.732216 3.150859 3.255128 4.586576 6 7 8 9 10 6 H 0.000000 7 C 3.816916 0.000000 8 H 4.738911 1.061127 0.000000 9 C 3.331134 1.360708 2.178749 0.000000 10 H 4.005712 2.175173 2.652103 1.066544 0.000000 11 H 2.426513 3.671833 4.403752 2.603058 2.568387 12 H 4.230532 2.696553 2.615840 3.709323 4.447613 13 C 3.428755 3.249176 3.504789 2.873900 2.859336 14 H 4.248046 3.577649 3.696443 3.025763 2.619621 15 H 3.666884 4.250392 4.500312 3.892036 3.884462 16 C 4.006063 2.742681 2.655660 3.068580 3.329373 17 H 4.773959 2.532441 2.082903 2.997036 3.092891 18 H 4.692830 3.760972 3.546246 4.152563 4.368308 19 C 3.787579 1.482957 2.206829 2.318602 3.318542 20 C 2.842784 2.291498 3.308944 1.475739 2.218635 21 O 3.054396 2.291726 3.279859 2.306937 3.293984 22 O 4.616930 2.474685 2.858633 3.492764 4.464635 23 O 3.017085 3.453229 4.444999 2.422455 2.811141 11 12 13 14 15 11 H 0.000000 12 H 4.852555 0.000000 13 C 2.228535 3.519807 0.000000 14 H 2.476447 4.296219 1.082855 0.000000 15 H 2.656505 4.032907 1.084006 1.742062 0.000000 16 C 3.514120 2.213892 1.554075 2.187527 2.162574 17 H 4.013125 2.552173 2.184189 2.347205 2.969657 18 H 4.305493 2.530060 2.169301 2.758640 2.290452 19 C 4.428167 2.990499 4.389363 4.894508 5.277332 20 C 2.830748 4.426867 3.883683 4.192659 4.744567 21 O 3.899625 3.960785 4.555095 5.067538 5.373914 22 O 5.556927 3.165030 5.358090 5.922427 6.186538 23 O 2.848642 5.515441 4.484599 4.706884 5.228886 16 17 18 19 20 16 C 0.000000 17 H 1.080488 0.000000 18 H 1.085062 1.733602 0.000000 19 C 3.853666 3.837755 4.779079 0.000000 20 C 4.214797 4.346291 5.263951 2.297230 0.000000 21 O 4.472017 4.639013 5.449864 1.400881 1.402677 22 O 4.584974 4.546010 5.373221 1.190519 3.404711 23 O 5.119104 5.315918 6.142231 3.424747 1.189057 21 22 23 21 O 0.000000 22 O 2.240902 0.000000 23 O 2.279567 4.460253 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 0.784835 -0.698133 1.451890 2 6 0 1.209333 -1.423609 0.371823 3 6 0 1.326376 1.305987 0.269886 4 6 0 0.812200 0.711787 1.387143 5 1 0 0.245576 -1.189207 2.238522 6 1 0 0.267068 1.301601 2.088140 7 6 0 -0.410209 -0.705786 -1.086847 8 1 0 -0.034512 -1.408317 -1.787769 9 6 0 -0.306095 0.650307 -1.128031 10 1 0 0.113221 1.236653 -1.914090 11 1 0 1.207748 2.361984 0.118705 12 1 0 1.021686 -2.481421 0.351276 13 6 0 2.483576 0.621649 -0.437948 14 1 0 2.677259 1.073942 -1.402569 15 1 0 3.357086 0.801910 0.178131 16 6 0 2.276921 -0.912252 -0.577923 17 1 0 2.026141 -1.172826 -1.596090 18 1 0 3.208368 -1.421211 -0.352699 19 6 0 -1.556792 -1.080176 -0.224095 20 6 0 -1.350905 1.207691 -0.247405 21 8 0 -1.969003 0.115277 0.378766 22 8 0 -2.106257 -2.098174 0.057155 23 8 0 -1.637875 2.336910 -0.009986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2416409 0.8922424 0.6733093 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 824.6590131677 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= 2.97D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 0.023916 0.004079 0.029919 Ang= 4.42 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) = -605.606496331 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.003375177 0.003840070 0.002970288 2 6 -0.005900893 -0.001649276 0.000858347 3 6 -0.003204854 -0.003759341 0.006277419 4 6 0.005303415 -0.001648289 0.004337267 5 1 -0.000085405 0.001612124 -0.001297592 6 1 -0.003933803 -0.002563782 -0.003518215 7 6 0.006523146 -0.009123831 -0.008888466 8 1 0.002471328 0.000665341 0.000868081 9 6 0.007527673 -0.003907813 -0.006725985 10 1 -0.002043649 -0.000298755 0.003585798 11 1 -0.001329088 -0.000374056 0.000243254 12 1 0.000294039 0.000208260 -0.000447164 13 6 0.002878356 0.001785689 -0.002068911 14 1 -0.000029910 -0.000718431 -0.000928829 15 1 0.000044976 0.000348289 0.000949982 16 6 0.000114463 0.001849080 -0.000088540 17 1 0.000854519 -0.000364044 0.002294363 18 1 -0.002156090 0.000189831 0.000022931 19 6 -0.019102166 0.004526608 0.000583018 20 6 -0.006805324 -0.007370160 0.000560194 21 8 0.005640707 0.015679776 0.000249226 22 8 0.011751476 -0.003032690 0.005817565 23 8 -0.002188092 0.004105400 -0.005654034 ------------------------------------------------------------------- Cartesian Forces: Max 0.019102166 RMS 0.004823976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015625617 RMS 0.002447829 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 21 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 --- -0.11158 0.00128 0.00360 0.00713 0.01055 Eigenvalues --- 0.01333 0.01594 0.01844 0.02151 0.02437 Eigenvalues --- 0.02790 0.03044 0.03228 0.03520 0.03724 Eigenvalues --- 0.04039 0.04311 0.04801 0.05188 0.05305 Eigenvalues --- 0.05646 0.05961 0.07035 0.07285 0.08470 Eigenvalues --- 0.08757 0.09087 0.09662 0.10422 0.10649 Eigenvalues --- 0.11413 0.13372 0.13704 0.14002 0.14790 Eigenvalues --- 0.15924 0.17747 0.22484 0.23360 0.25000 Eigenvalues --- 0.25921 0.28254 0.28847 0.29250 0.29452 Eigenvalues --- 0.29631 0.29655 0.29872 0.29959 0.30174 Eigenvalues --- 0.30236 0.30349 0.33717 0.34436 0.35600 Eigenvalues --- 0.37003 0.40485 0.41021 0.42618 0.53366 Eigenvalues --- 0.70023 0.73988 0.82585 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 0.57899 0.43052 0.21536 -0.18681 -0.15267 R1 D20 D33 R7 R13 1 -0.14449 0.13602 0.11430 -0.11051 -0.11044 RFO step: Lambda0=3.572217407D-04 Lambda=-5.35750602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03364580 RMS(Int)= 0.00075103 Iteration 2 RMS(Cart)= 0.00087759 RMS(Int)= 0.00033379 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00033379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58627 -0.00453 0.00000 0.00509 0.00493 2.59120 R2 2.66767 -0.00554 0.00000 -0.02564 -0.02582 2.64185 R3 2.02716 -0.00069 0.00000 -0.00049 -0.00049 2.02667 R4 4.33646 0.00420 0.00000 -0.07179 -0.07184 4.26462 R5 2.03056 -0.00007 0.00000 -0.00103 -0.00103 2.02952 R6 2.86793 0.00150 0.00000 0.00295 0.00296 2.87089 R7 2.58120 -0.00128 0.00000 0.00580 0.00578 2.58698 R8 4.24623 0.00563 0.00000 0.00930 0.00938 4.25561 R9 2.02832 -0.00015 0.00000 0.00018 0.00018 2.02850 R10 2.87118 -0.00039 0.00000 -0.00338 -0.00327 2.86791 R11 2.01453 0.00439 0.00000 0.01041 0.01041 2.02494 R12 2.00524 0.00220 0.00000 0.00588 0.00588 2.01112 R13 2.57136 0.00099 0.00000 0.01542 0.01515 2.58652 R14 2.80238 -0.00505 0.00000 -0.00483 -0.00488 2.79750 R15 2.01548 -0.00058 0.00000 -0.00164 -0.00164 2.01384 R16 2.78874 0.00655 0.00000 0.00718 0.00705 2.79579 R17 2.04630 -0.00052 0.00000 -0.00199 -0.00199 2.04431 R18 2.04847 0.00082 0.00000 0.00246 0.00246 2.05093 R19 2.93678 -0.00137 0.00000 0.00277 0.00292 2.93969 R20 2.04183 0.00002 0.00000 0.00069 0.00069 2.04251 R21 2.05047 -0.00015 0.00000 -0.00015 -0.00015 2.05032 R22 2.64728 0.00359 0.00000 -0.00954 -0.00934 2.63794 R23 2.24975 0.00113 0.00000 -0.00092 -0.00092 2.24883 R24 2.65068 -0.00899 0.00000 -0.01684 -0.01655 2.63413 R25 2.24699 0.00617 0.00000 0.00148 0.00148 2.24847 A1 2.07970 0.00235 0.00000 0.00471 0.00445 2.08415 A2 2.08514 0.00014 0.00000 0.00695 0.00704 2.09218 A3 2.09508 -0.00249 0.00000 -0.01337 -0.01323 2.08185 A4 1.68799 -0.00024 0.00000 0.00549 0.00606 1.69404 A5 2.07461 0.00037 0.00000 0.00184 0.00164 2.07625 A6 2.13347 -0.00079 0.00000 -0.01821 -0.01895 2.11452 A7 1.74421 -0.00069 0.00000 -0.01109 -0.01118 1.73302 A8 1.56407 0.00123 0.00000 0.03935 0.03922 1.60329 A9 2.02927 0.00031 0.00000 0.00517 0.00539 2.03466 A10 1.67946 -0.00033 0.00000 0.00848 0.00879 1.68825 A11 2.09624 0.00018 0.00000 -0.00408 -0.00424 2.09200 A12 2.06217 0.00008 0.00000 0.00436 0.00411 2.06628 A13 1.69024 -0.00054 0.00000 0.01127 0.01126 1.70150 A14 1.70326 0.00103 0.00000 -0.01282 -0.01311 1.69014 A15 2.05070 -0.00033 0.00000 -0.00322 -0.00285 2.04785 A16 2.07065 -0.00037 0.00000 0.00103 0.00089 2.07154 A17 2.10891 -0.00332 0.00000 -0.02307 -0.02302 2.08589 A18 2.08251 0.00364 0.00000 0.01908 0.01909 2.10160 A19 1.53369 -0.00013 0.00000 0.00878 0.00881 1.54250 A20 1.85145 -0.00066 0.00000 0.01344 0.01316 1.86462 A21 1.66784 0.00057 0.00000 0.00463 0.00500 1.67284 A22 2.23031 0.00043 0.00000 -0.01239 -0.01249 2.21783 A23 2.08391 0.00186 0.00000 0.01835 0.01824 2.10215 A24 1.90538 -0.00207 0.00000 -0.01526 -0.01541 1.88997 A25 1.90453 -0.00126 0.00000 -0.01501 -0.01506 1.88947 A26 1.58326 -0.00053 0.00000 -0.00679 -0.00685 1.57641 A27 1.60371 0.00128 0.00000 0.02129 0.02128 1.62498 A28 2.21466 0.00027 0.00000 -0.00035 -0.00063 2.21403 A29 1.87988 0.00112 0.00000 0.00525 0.00530 1.88517 A30 2.10657 -0.00118 0.00000 -0.00364 -0.00338 2.10320 A31 1.94240 0.00070 0.00000 -0.00009 0.00029 1.94269 A32 1.84841 -0.00046 0.00000 -0.00069 -0.00046 1.84796 A33 1.96627 -0.00029 0.00000 0.00194 0.00091 1.96718 A34 1.86784 0.00010 0.00000 0.00076 0.00061 1.86845 A35 1.93458 0.00022 0.00000 0.00270 0.00305 1.93763 A36 1.89914 -0.00032 0.00000 -0.00503 -0.00478 1.89436 A37 1.94953 -0.00069 0.00000 0.00679 0.00564 1.95517 A38 1.92323 0.00065 0.00000 0.00263 0.00292 1.92615 A39 1.89222 0.00011 0.00000 -0.00778 -0.00739 1.88483 A40 1.93240 0.00038 0.00000 0.00089 0.00121 1.93361 A41 1.90723 -0.00029 0.00000 -0.00480 -0.00446 1.90277 A42 1.85638 -0.00015 0.00000 0.00170 0.00153 1.85791 A43 1.83634 0.00163 0.00000 0.01509 0.01461 1.85095 A44 2.36053 -0.01563 0.00000 -0.07104 -0.07116 2.28937 A45 2.08544 0.01411 0.00000 0.05755 0.05743 2.14287 A46 1.85899 -0.00214 0.00000 -0.00263 -0.00305 1.85593 A47 2.27668 0.00348 0.00000 0.01338 0.01334 2.29002 A48 2.14615 -0.00125 0.00000 -0.00907 -0.00912 2.13702 A49 1.92072 0.00209 0.00000 0.00601 0.00595 1.92667 D1 -1.11101 -0.00101 0.00000 -0.00983 -0.00962 -1.12063 D2 -2.94823 -0.00016 0.00000 -0.00062 -0.00059 -2.94882 D3 0.52607 0.00017 0.00000 0.03773 0.03747 0.56354 D4 1.80068 -0.00134 0.00000 -0.01991 -0.01976 1.78092 D5 -0.03654 -0.00048 0.00000 -0.01071 -0.01073 -0.04727 D6 -2.84542 -0.00015 0.00000 0.02764 0.02733 -2.81809 D7 -0.05691 0.00005 0.00000 0.00936 0.00918 -0.04773 D8 2.86383 0.00023 0.00000 -0.00336 -0.00328 2.86055 D9 -2.96727 0.00001 0.00000 0.01676 0.01656 -2.95071 D10 -0.04653 0.00019 0.00000 0.00404 0.00410 -0.04243 D11 -3.03099 -0.00074 0.00000 0.00302 0.00327 -3.02771 D12 1.00316 -0.00103 0.00000 0.01064 0.01086 1.01402 D13 -0.94817 0.00112 0.00000 0.02230 0.02256 -0.92561 D14 -0.92020 -0.00059 0.00000 0.00375 0.00391 -0.91629 D15 3.11395 -0.00088 0.00000 0.01138 0.01149 3.12544 D16 1.16261 0.00127 0.00000 0.02304 0.02319 1.18581 D17 1.11529 -0.00009 0.00000 0.01570 0.01599 1.13128 D18 -1.13374 -0.00038 0.00000 0.02333 0.02357 -1.11017 D19 -3.08508 0.00177 0.00000 0.03499 0.03527 -3.04981 D20 -0.30218 -0.00022 0.00000 -0.08182 -0.08167 -0.38385 D21 -2.45780 -0.00069 0.00000 -0.08964 -0.08938 -2.54717 D22 1.80030 -0.00094 0.00000 -0.08868 -0.08859 1.71171 D23 1.40301 0.00022 0.00000 -0.05173 -0.05196 1.35106 D24 -0.75260 -0.00026 0.00000 -0.05955 -0.05966 -0.81226 D25 -2.77769 -0.00050 0.00000 -0.05859 -0.05887 -2.83657 D26 -3.11914 0.00008 0.00000 -0.04395 -0.04394 3.12011 D27 1.00844 -0.00039 0.00000 -0.05177 -0.05165 0.95679 D28 -1.01665 -0.00063 0.00000 -0.05081 -0.05086 -1.06751 D29 1.18419 0.00085 0.00000 -0.01961 -0.01977 1.16442 D30 -1.73996 0.00156 0.00000 -0.00168 -0.00174 -1.74169 D31 2.95820 0.00006 0.00000 -0.00206 -0.00210 2.95609 D32 0.03405 0.00077 0.00000 0.01587 0.01592 0.04998 D33 -0.59723 -0.00017 0.00000 -0.01060 -0.01055 -0.60778 D34 2.76182 0.00054 0.00000 0.00733 0.00747 2.76929 D35 -0.98071 0.00022 0.00000 0.02243 0.02239 -0.95832 D36 3.03755 0.00054 0.00000 0.03052 0.03051 3.06806 D37 0.93013 0.00171 0.00000 0.03375 0.03350 0.96364 D38 -3.09987 0.00020 0.00000 0.02259 0.02249 -3.07738 D39 0.91840 0.00053 0.00000 0.03069 0.03061 0.94901 D40 -1.18902 0.00169 0.00000 0.03392 0.03360 -1.15542 D41 1.10603 0.00044 0.00000 0.02615 0.02581 1.13185 D42 -1.15888 0.00076 0.00000 0.03425 0.03393 -1.12495 D43 3.01688 0.00193 0.00000 0.03748 0.03693 3.05381 D44 2.94920 -0.00021 0.00000 -0.03721 -0.03724 2.91196 D45 -1.31016 0.00001 0.00000 -0.03675 -0.03663 -1.34678 D46 0.76395 -0.00083 0.00000 -0.04224 -0.04223 0.72172 D47 1.18175 -0.00044 0.00000 -0.04076 -0.04089 1.14086 D48 -3.07761 -0.00022 0.00000 -0.04030 -0.04027 -3.11788 D49 -1.00350 -0.00106 0.00000 -0.04578 -0.04588 -1.04937 D50 -0.59539 -0.00031 0.00000 -0.04579 -0.04586 -0.64125 D51 1.42844 -0.00010 0.00000 -0.04533 -0.04525 1.38319 D52 -2.78063 -0.00094 0.00000 -0.05082 -0.05085 -2.83149 D53 -0.02152 0.00037 0.00000 -0.01710 -0.01714 -0.03865 D54 1.82965 -0.00131 0.00000 -0.03987 -0.03998 1.78967 D55 -1.74011 -0.00105 0.00000 -0.03747 -0.03738 -1.77749 D56 -1.76786 0.00091 0.00000 -0.03476 -0.03435 -1.80221 D57 0.08331 -0.00076 0.00000 -0.05754 -0.05719 0.02612 D58 2.79673 -0.00050 0.00000 -0.05513 -0.05458 2.74214 D59 1.75776 -0.00003 0.00000 -0.01193 -0.01191 1.74585 D60 -2.67426 -0.00171 0.00000 -0.03471 -0.03475 -2.70901 D61 0.03916 -0.00144 0.00000 -0.03230 -0.03214 0.00702 D62 1.75470 0.00203 0.00000 0.05812 0.05790 1.81260 D63 -1.33937 -0.00156 0.00000 0.01266 0.01316 -1.32621 D64 -2.94562 0.00240 0.00000 0.07276 0.07303 -2.87258 D65 0.24350 -0.00120 0.00000 0.02730 0.02829 0.27179 D66 -0.15078 0.00298 0.00000 0.04513 0.04519 -0.10560 D67 3.03833 -0.00061 0.00000 -0.00033 0.00045 3.03878 D68 -1.84592 0.00050 0.00000 0.01463 0.01449 -1.83143 D69 1.23959 0.00231 0.00000 0.04853 0.04860 1.28819 D70 0.08732 -0.00021 0.00000 0.00706 0.00703 0.09435 D71 -3.11035 0.00160 0.00000 0.04095 0.04114 -3.06922 D72 2.83241 0.00041 0.00000 0.01006 0.01006 2.84247 D73 -0.36526 0.00222 0.00000 0.04395 0.04416 -0.32110 D74 -0.30440 0.00105 0.00000 0.08101 0.08114 -0.22326 D75 1.84602 0.00167 0.00000 0.08989 0.08987 1.93588 D76 -2.39808 0.00154 0.00000 0.08959 0.08976 -2.30833 D77 -2.49389 0.00017 0.00000 0.07752 0.07766 -2.41624 D78 -0.34348 0.00079 0.00000 0.08640 0.08638 -0.25709 D79 1.69561 0.00066 0.00000 0.08611 0.08627 1.78188 D80 1.73986 0.00011 0.00000 0.07807 0.07804 1.81790 D81 -2.39291 0.00073 0.00000 0.08695 0.08677 -2.30614 D82 -0.35382 0.00059 0.00000 0.08666 0.08666 -0.26716 D83 0.20763 -0.00235 0.00000 -0.03820 -0.03886 0.16878 D84 -2.97239 -0.00036 0.00000 -0.00545 -0.00292 -2.97531 D85 -0.18747 0.00224 0.00000 0.02221 0.02240 -0.16507 D86 3.00499 0.00041 0.00000 -0.00940 -0.00888 2.99611 Item Value Threshold Converged? Maximum Force 0.015626 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.145498 0.001800 NO RMS Displacement 0.033562 0.001200 NO Predicted change in Energy=-3.002597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630846 -1.904685 0.142386 2 6 0 -1.324998 -2.174482 0.462025 3 6 0 -2.148006 0.421739 0.286181 4 6 0 -3.048015 -0.575707 0.023193 5 1 0 -3.263120 -2.688099 -0.227312 6 1 0 -3.973474 -0.355151 -0.469866 7 6 0 -0.397269 -1.300646 -1.400393 8 1 0 0.541987 -1.679954 -1.074008 9 6 0 -0.782584 0.011503 -1.457006 10 1 0 -0.193136 0.862282 -1.203244 11 1 0 -2.389124 1.438086 0.038871 12 1 0 -0.966664 -3.183369 0.377352 13 6 0 -1.119162 0.195681 1.378694 14 1 0 -0.334594 0.939483 1.339823 15 1 0 -1.646107 0.337598 2.316819 16 6 0 -0.526237 -1.242346 1.357072 17 1 0 0.510596 -1.225221 1.052237 18 1 0 -0.543950 -1.647306 2.363493 19 6 0 -1.225503 -2.069655 -2.356511 20 6 0 -1.877934 0.124436 -2.445077 21 8 0 -2.179033 -1.175876 -2.847002 22 8 0 -1.172828 -3.207947 -2.699572 23 8 0 -2.464277 1.072825 -2.860388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371203 0.000000 3 C 2.380349 2.729217 0.000000 4 C 1.398006 2.391117 1.368969 0.000000 5 H 1.072466 2.120214 3.343388 2.138042 0.000000 6 H 2.139757 3.345566 2.123087 1.071553 2.450731 7 C 2.780988 2.256739 2.979299 3.094929 3.393265 8 H 3.405435 2.467709 3.674683 3.912969 4.026424 9 C 3.105785 2.958956 2.251970 2.769111 3.866918 10 H 3.925463 3.643647 2.496794 3.423783 4.794001 11 H 3.353098 3.789732 1.073435 2.118901 4.226124 12 H 2.111810 1.073976 3.794823 3.355197 2.425824 13 C 2.867958 2.549573 1.517632 2.480503 3.935988 14 H 3.846547 3.383520 2.160250 3.375198 4.918488 15 H 3.275012 3.139095 2.093435 2.839047 4.271086 16 C 2.518638 1.519212 2.558539 2.929677 3.477212 17 H 3.340382 2.149151 3.219857 3.760918 4.244783 18 H 3.058544 2.122152 3.342029 3.591054 3.897358 19 C 2.871705 2.822239 3.747249 3.349092 3.011286 20 C 3.373303 3.747266 2.760634 2.819865 3.840257 21 O 3.109942 3.560372 3.517125 3.058324 3.213229 22 O 3.449787 3.329700 4.800033 4.225927 3.278969 23 O 4.232016 4.783449 3.228752 3.372453 4.660020 6 7 8 9 10 6 H 0.000000 7 C 3.814326 0.000000 8 H 4.744416 1.064239 0.000000 9 C 3.360157 1.368725 2.182248 0.000000 10 H 4.038680 2.181467 2.649543 1.065678 0.000000 11 H 2.446360 3.679622 4.421775 2.617968 2.587810 12 H 4.213965 2.651269 2.577349 3.688625 4.411793 13 C 3.444951 3.237815 3.506162 2.861538 2.822815 14 H 4.265266 3.539900 3.668301 2.980619 2.548168 15 H 3.696234 4.249835 4.511761 3.885069 3.844120 16 C 4.001033 2.761095 2.691237 3.091421 3.331011 17 H 4.814634 2.616353 2.174555 3.081899 3.152793 18 H 4.632409 3.782661 3.605099 4.171906 4.375238 19 C 3.748373 1.480374 2.218265 2.310088 3.315428 20 C 2.919375 2.305340 3.315369 1.479469 2.219259 21 O 3.089398 2.298462 3.286572 2.300440 3.286307 22 O 4.577516 2.434575 2.813860 3.472912 4.445847 23 O 3.167237 3.469506 4.450457 2.433922 2.819314 11 12 13 14 15 11 H 0.000000 12 H 4.847247 0.000000 13 C 2.225197 3.527594 0.000000 14 H 2.482373 4.280627 1.081804 0.000000 15 H 2.636702 4.076810 1.085306 1.742656 0.000000 16 C 3.520330 2.218422 1.555619 2.190298 2.161353 17 H 4.065525 2.544034 2.186697 2.341580 2.948378 18 H 4.281142 2.546160 2.167325 2.789840 2.270853 19 C 4.404102 2.963336 4.369761 4.848868 5.273688 20 C 2.856044 4.442757 3.898978 4.167933 4.772298 21 O 3.899384 3.987019 4.567384 5.040456 5.407370 22 O 5.528478 3.083921 5.312233 5.849831 6.161092 23 O 2.923142 5.553466 4.533049 4.711167 5.292771 16 17 18 19 20 16 C 0.000000 17 H 1.080851 0.000000 18 H 1.084983 1.734823 0.000000 19 C 3.868347 3.917483 4.787622 0.000000 20 C 4.260459 4.444981 5.295368 2.290753 0.000000 21 O 4.517786 4.737151 5.481331 1.395938 1.393921 22 O 4.553903 4.565215 5.335327 1.190031 3.415658 23 O 5.186809 5.425819 6.194812 3.415207 1.189842 21 22 23 21 O 0.000000 22 O 2.272333 0.000000 23 O 2.266759 4.474227 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 0.828079 -0.710862 1.427607 2 6 0 1.258032 -1.387802 0.315362 3 6 0 1.278316 1.341331 0.308747 4 6 0 0.810090 0.686983 1.416297 5 1 0 0.307379 -1.235878 2.204404 6 1 0 0.245305 1.213649 2.159175 7 6 0 -0.383838 -0.707461 -1.075419 8 1 0 0.000413 -1.377203 -1.807813 9 6 0 -0.338344 0.660223 -1.103298 10 1 0 0.070497 1.270552 -1.875320 11 1 0 1.118876 2.397762 0.204839 12 1 0 1.103242 -2.449142 0.260385 13 6 0 2.446055 0.735115 -0.447623 14 1 0 2.575572 1.205298 -1.413259 15 1 0 3.330329 0.963432 0.138738 16 6 0 2.332335 -0.809789 -0.590055 17 1 0 2.147232 -1.087644 -1.618049 18 1 0 3.280192 -1.260911 -0.315746 19 6 0 -1.503833 -1.117198 -0.198359 20 6 0 -1.422633 1.171798 -0.236442 21 8 0 -1.995371 0.057248 0.374101 22 8 0 -1.961711 -2.189858 0.038120 23 8 0 -1.793491 2.280866 -0.017002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400113 0.8888703 0.6693067 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 823.9079898829 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.007745 -0.001258 -0.021877 Ang= -2.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609303327 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002090620 -0.002699710 0.002157797 2 6 -0.003989203 0.000433652 0.000707248 3 6 -0.002945138 -0.002289437 0.001536842 4 6 0.000578842 0.002940667 0.000331098 5 1 0.000725871 -0.000034423 -0.000822400 6 1 -0.000163139 -0.000051268 -0.000552843 7 6 0.000370976 0.002926387 -0.002718897 8 1 0.000013152 -0.000286891 -0.000188942 9 6 0.004527439 -0.003056404 -0.001664983 10 1 -0.000915412 0.000150901 0.001882249 11 1 -0.000686210 -0.000116988 0.000192482 12 1 0.000532453 0.000087983 -0.000271115 13 6 0.000607095 0.001012996 -0.000608461 14 1 0.000233906 -0.000304527 -0.000936229 15 1 0.000613209 0.000759360 0.000180063 16 6 0.000980896 0.000202997 -0.001006152 17 1 0.000804002 -0.000527407 0.000944035 18 1 -0.001423020 -0.000044382 -0.000216954 19 6 -0.000356638 0.002481047 0.002584275 20 6 -0.001271075 -0.001634138 0.001828150 21 8 0.002086634 -0.000864734 -0.000487106 22 8 -0.000994442 -0.002543583 -0.000939463 23 8 -0.001420817 0.003457901 -0.001930694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004527439 RMS 0.001595247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004130264 RMS 0.000656628 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 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10479 -0.00229 0.00388 0.00706 0.01074 Eigenvalues --- 0.01333 0.01590 0.01829 0.02112 0.02446 Eigenvalues --- 0.02790 0.03079 0.03236 0.03546 0.03726 Eigenvalues --- 0.04036 0.04356 0.04834 0.05196 0.05305 Eigenvalues --- 0.05686 0.05991 0.07022 0.07340 0.08454 Eigenvalues --- 0.08777 0.09203 0.09667 0.10435 0.10664 Eigenvalues --- 0.11465 0.13371 0.13715 0.14010 0.14864 Eigenvalues --- 0.15987 0.17916 0.22649 0.23576 0.25146 Eigenvalues --- 0.25959 0.28262 0.28877 0.29286 0.29462 Eigenvalues --- 0.29648 0.29665 0.29875 0.29962 0.30184 Eigenvalues --- 0.30234 0.30429 0.33738 0.34474 0.35659 Eigenvalues --- 0.37058 0.40673 0.41315 0.42763 0.53480 Eigenvalues --- 0.70110 0.74101 0.82652 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 D3 1 0.58292 0.41816 0.21295 -0.18550 -0.14820 R1 D20 R13 R7 D46 1 -0.13848 0.11580 -0.10723 -0.10714 -0.10669 RFO step: Lambda0=1.963141584D-04 Lambda=-3.79204755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07125342 RMS(Int)= 0.00379300 Iteration 2 RMS(Cart)= 0.00409163 RMS(Int)= 0.00089227 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00089212 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59120 -0.00253 0.00000 -0.01732 -0.01744 2.57375 R2 2.64185 0.00189 0.00000 -0.00764 -0.00809 2.63375 R3 2.02667 -0.00012 0.00000 -0.00220 -0.00220 2.02447 R4 4.26462 0.00140 0.00000 -0.10589 -0.10530 4.15932 R5 2.02952 0.00012 0.00000 0.00276 0.00276 2.03228 R6 2.87089 -0.00004 0.00000 0.00158 0.00186 2.87275 R7 2.58698 -0.00151 0.00000 0.00503 0.00473 2.59171 R8 4.25561 0.00125 0.00000 -0.16180 -0.16228 4.09333 R9 2.02850 0.00000 0.00000 0.00107 0.00107 2.02957 R10 2.86791 -0.00022 0.00000 0.00496 0.00492 2.87283 R11 2.02494 0.00038 0.00000 0.00093 0.00093 2.02587 R12 2.01112 0.00006 0.00000 0.00182 0.00182 2.01294 R13 2.58652 -0.00157 0.00000 0.00367 0.00323 2.58975 R14 2.79750 -0.00029 0.00000 -0.00102 -0.00129 2.79621 R15 2.01384 0.00006 0.00000 -0.00115 -0.00115 2.01268 R16 2.79579 0.00144 0.00000 0.00338 0.00328 2.79908 R17 2.04431 -0.00001 0.00000 -0.00136 -0.00136 2.04295 R18 2.05093 -0.00004 0.00000 -0.00240 -0.00240 2.04853 R19 2.93969 0.00013 0.00000 0.01049 0.01076 2.95045 R20 2.04251 0.00050 0.00000 0.00514 0.00514 2.04766 R21 2.05032 -0.00016 0.00000 -0.00183 -0.00183 2.04849 R22 2.63794 -0.00092 0.00000 -0.01350 -0.01310 2.62484 R23 2.24883 0.00266 0.00000 0.00537 0.00537 2.25420 R24 2.63413 0.00008 0.00000 0.00723 0.00777 2.64190 R25 2.24847 0.00413 0.00000 0.00997 0.00997 2.25844 A1 2.08415 0.00007 0.00000 -0.01568 -0.01678 2.06737 A2 2.09218 -0.00052 0.00000 -0.01218 -0.01196 2.08022 A3 2.08185 0.00036 0.00000 0.01995 0.02026 2.10211 A4 1.69404 0.00046 0.00000 0.03206 0.03279 1.72684 A5 2.07625 -0.00021 0.00000 0.00121 0.00126 2.07751 A6 2.11452 0.00051 0.00000 0.00120 -0.00093 2.11359 A7 1.73302 -0.00007 0.00000 -0.01556 -0.01544 1.71758 A8 1.60329 -0.00061 0.00000 0.01607 0.01539 1.61868 A9 2.03466 -0.00022 0.00000 -0.01459 -0.01331 2.02135 A10 1.68825 0.00036 0.00000 0.05474 0.05581 1.74406 A11 2.09200 -0.00024 0.00000 -0.01729 -0.01855 2.07345 A12 2.06628 0.00067 0.00000 0.03114 0.03158 2.09786 A13 1.70150 0.00013 0.00000 0.01936 0.01954 1.72104 A14 1.69014 -0.00084 0.00000 -0.06226 -0.06471 1.62543 A15 2.04785 -0.00029 0.00000 -0.01931 -0.01812 2.02973 A16 2.07154 -0.00046 0.00000 -0.00172 -0.00297 2.06856 A17 2.08589 0.00014 0.00000 0.00726 0.00762 2.09351 A18 2.10160 0.00027 0.00000 -0.01210 -0.01166 2.08994 A19 1.54250 0.00003 0.00000 0.01215 0.01204 1.55455 A20 1.86462 -0.00026 0.00000 -0.00017 -0.00064 1.86398 A21 1.67284 -0.00042 0.00000 -0.00447 -0.00371 1.66913 A22 2.21783 0.00012 0.00000 -0.00488 -0.00511 2.21272 A23 2.10215 -0.00015 0.00000 0.00114 0.00148 2.10363 A24 1.88997 0.00026 0.00000 0.00020 0.00002 1.88999 A25 1.88947 0.00021 0.00000 0.00538 0.00461 1.89409 A26 1.57641 -0.00043 0.00000 -0.02050 -0.02003 1.55638 A27 1.62498 -0.00043 0.00000 0.00763 0.00785 1.63284 A28 2.21403 0.00025 0.00000 0.01630 0.01576 2.22979 A29 1.88517 0.00030 0.00000 0.00640 0.00664 1.89182 A30 2.10320 -0.00029 0.00000 -0.01992 -0.01963 2.08357 A31 1.94269 0.00015 0.00000 -0.01105 -0.01003 1.93266 A32 1.84796 -0.00007 0.00000 0.01921 0.02120 1.86916 A33 1.96718 -0.00020 0.00000 -0.00975 -0.01476 1.95242 A34 1.86845 -0.00004 0.00000 -0.00202 -0.00273 1.86571 A35 1.93763 0.00012 0.00000 0.00108 0.00251 1.94013 A36 1.89436 0.00005 0.00000 0.00424 0.00559 1.89995 A37 1.95517 -0.00013 0.00000 0.00385 -0.00073 1.95444 A38 1.92615 0.00003 0.00000 0.00007 0.00205 1.92820 A39 1.88483 -0.00017 0.00000 -0.01927 -0.01860 1.86623 A40 1.93361 0.00036 0.00000 0.01208 0.01280 1.94640 A41 1.90277 -0.00014 0.00000 -0.00644 -0.00463 1.89814 A42 1.85791 0.00004 0.00000 0.00899 0.00830 1.86621 A43 1.85095 -0.00001 0.00000 -0.00129 -0.00223 1.84871 A44 2.28937 0.00110 0.00000 0.03607 0.03627 2.32564 A45 2.14287 -0.00109 0.00000 -0.03487 -0.03463 2.10824 A46 1.85593 -0.00107 0.00000 -0.01427 -0.01499 1.84095 A47 2.29002 0.00037 0.00000 0.00552 0.00552 2.29555 A48 2.13702 0.00071 0.00000 0.00951 0.00952 2.14654 A49 1.92667 0.00065 0.00000 0.01776 0.01769 1.94436 D1 -1.12063 0.00011 0.00000 0.01349 0.01296 -1.10767 D2 -2.94882 -0.00003 0.00000 0.01205 0.01080 -2.93802 D3 0.56354 -0.00023 0.00000 0.05271 0.05166 0.61520 D4 1.78092 -0.00023 0.00000 -0.02105 -0.02074 1.76018 D5 -0.04727 -0.00036 0.00000 -0.02249 -0.02290 -0.07018 D6 -2.81809 -0.00057 0.00000 0.01817 0.01795 -2.80014 D7 -0.04773 -0.00004 0.00000 0.03179 0.03177 -0.01596 D8 2.86055 -0.00023 0.00000 -0.00100 -0.00112 2.85943 D9 -2.95071 0.00041 0.00000 0.07054 0.07046 -2.88025 D10 -0.04243 0.00022 0.00000 0.03774 0.03756 -0.00487 D11 -3.02771 0.00031 0.00000 0.00976 0.00960 -3.01811 D12 1.01402 0.00022 0.00000 0.01058 0.01075 1.02477 D13 -0.92561 0.00014 0.00000 0.01203 0.01221 -0.91340 D14 -0.91629 0.00020 0.00000 0.01575 0.01568 -0.90061 D15 3.12544 0.00011 0.00000 0.01656 0.01683 -3.14092 D16 1.18581 0.00003 0.00000 0.01801 0.01830 1.20410 D17 1.13128 -0.00016 0.00000 0.00221 0.00319 1.13447 D18 -1.11017 -0.00025 0.00000 0.00302 0.00434 -1.10583 D19 -3.04981 -0.00032 0.00000 0.00447 0.00581 -3.04400 D20 -0.38385 0.00001 0.00000 -0.15829 -0.15929 -0.54314 D21 -2.54717 -0.00039 0.00000 -0.17677 -0.17695 -2.72412 D22 1.71171 -0.00035 0.00000 -0.17656 -0.17737 1.53434 D23 1.35106 0.00024 0.00000 -0.11049 -0.11121 1.23985 D24 -0.81226 -0.00016 0.00000 -0.12898 -0.12886 -0.94113 D25 -2.83657 -0.00012 0.00000 -0.12876 -0.12929 -2.96585 D26 3.12011 -0.00019 0.00000 -0.12166 -0.12254 2.99757 D27 0.95679 -0.00058 0.00000 -0.14015 -0.14019 0.81659 D28 -1.06751 -0.00054 0.00000 -0.13993 -0.14062 -1.20813 D29 1.16442 -0.00026 0.00000 -0.04385 -0.04403 1.12039 D30 -1.74169 -0.00005 0.00000 -0.01343 -0.01386 -1.75555 D31 2.95609 0.00005 0.00000 0.00833 0.00810 2.96419 D32 0.04998 0.00026 0.00000 0.03875 0.03827 0.08825 D33 -0.60778 0.00035 0.00000 -0.01034 -0.00940 -0.61718 D34 2.76929 0.00056 0.00000 0.02008 0.02077 2.79006 D35 -0.95832 0.00016 0.00000 0.03275 0.03274 -0.92559 D36 3.06806 0.00002 0.00000 0.02235 0.02292 3.09098 D37 0.96364 0.00036 0.00000 0.04338 0.04366 1.00730 D38 -3.07738 0.00030 0.00000 0.03399 0.03281 -3.04457 D39 0.94901 0.00016 0.00000 0.02358 0.02299 0.97200 D40 -1.15542 0.00050 0.00000 0.04462 0.04374 -1.11169 D41 1.13185 0.00075 0.00000 0.06328 0.06137 1.19321 D42 -1.12495 0.00061 0.00000 0.05288 0.05155 -1.07340 D43 3.05381 0.00095 0.00000 0.07391 0.07229 3.12610 D44 2.91196 -0.00041 0.00000 -0.12029 -0.12141 2.79055 D45 -1.34678 -0.00042 0.00000 -0.11729 -0.11771 -1.46449 D46 0.72172 -0.00053 0.00000 -0.10539 -0.10583 0.61589 D47 1.14086 -0.00050 0.00000 -0.15518 -0.15483 0.98603 D48 -3.11788 -0.00051 0.00000 -0.15218 -0.15113 3.01418 D49 -1.04937 -0.00062 0.00000 -0.14028 -0.13925 -1.18862 D50 -0.64125 -0.00012 0.00000 -0.13841 -0.13899 -0.78024 D51 1.38319 -0.00013 0.00000 -0.13541 -0.13529 1.24791 D52 -2.83149 -0.00023 0.00000 -0.12351 -0.12341 -2.95489 D53 -0.03865 -0.00016 0.00000 -0.01460 -0.01497 -0.05362 D54 1.78967 -0.00043 0.00000 -0.02909 -0.02986 1.75981 D55 -1.77749 0.00013 0.00000 -0.02773 -0.02824 -1.80573 D56 -1.80221 -0.00005 0.00000 -0.02844 -0.02814 -1.83035 D57 0.02612 -0.00032 0.00000 -0.04293 -0.04303 -0.01691 D58 2.74214 0.00024 0.00000 -0.04157 -0.04141 2.70073 D59 1.74585 -0.00063 0.00000 -0.01960 -0.01937 1.72648 D60 -2.70901 -0.00091 0.00000 -0.03408 -0.03426 -2.74327 D61 0.00702 -0.00034 0.00000 -0.03272 -0.03264 -0.02563 D62 1.81260 0.00030 0.00000 0.05170 0.05134 1.86394 D63 -1.32621 0.00011 0.00000 0.08664 0.08668 -1.23953 D64 -2.87258 0.00007 0.00000 0.06336 0.06337 -2.80921 D65 0.27179 -0.00012 0.00000 0.09831 0.09872 0.37051 D66 -0.10560 0.00067 0.00000 0.05357 0.05346 -0.05213 D67 3.03878 0.00049 0.00000 0.08852 0.08881 3.12759 D68 -1.83143 -0.00030 0.00000 -0.01063 -0.01011 -1.84154 D69 1.28819 0.00019 0.00000 0.02991 0.03046 1.31865 D70 0.09435 -0.00018 0.00000 -0.00095 -0.00101 0.09334 D71 -3.06922 0.00031 0.00000 0.03959 0.03956 -3.02966 D72 2.84247 0.00049 0.00000 0.01024 0.00998 2.85245 D73 -0.32110 0.00097 0.00000 0.05078 0.05055 -0.27055 D74 -0.22326 0.00037 0.00000 0.17225 0.17119 -0.05208 D75 1.93588 0.00058 0.00000 0.18408 0.18292 2.11880 D76 -2.30833 0.00075 0.00000 0.19812 0.19769 -2.11064 D77 -2.41624 0.00024 0.00000 0.19365 0.19367 -2.22257 D78 -0.25709 0.00045 0.00000 0.20548 0.20540 -0.05169 D79 1.78188 0.00061 0.00000 0.21952 0.22018 2.00206 D80 1.81790 0.00018 0.00000 0.19292 0.19213 2.01004 D81 -2.30614 0.00039 0.00000 0.20474 0.20386 -2.10227 D82 -0.26716 0.00056 0.00000 0.21879 0.21864 -0.04852 D83 0.16878 -0.00071 0.00000 -0.05293 -0.05338 0.11540 D84 -2.97531 -0.00054 0.00000 -0.08408 -0.08322 -3.05852 D85 -0.16507 0.00060 0.00000 0.03463 0.03500 -0.13007 D86 2.99611 0.00017 0.00000 -0.00149 -0.00118 2.99493 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.425073 0.001800 NO RMS Displacement 0.072215 0.001200 NO Predicted change in Energy=-3.149940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627955 -1.948990 0.141054 2 6 0 -1.317254 -2.177055 0.432629 3 6 0 -2.162152 0.378711 0.257405 4 6 0 -3.065894 -0.629722 0.040037 5 1 0 -3.223688 -2.749953 -0.247857 6 1 0 -4.002640 -0.411527 -0.433440 7 6 0 -0.407207 -1.282185 -1.360549 8 1 0 0.540004 -1.651859 -1.043075 9 6 0 -0.806802 0.028234 -1.395522 10 1 0 -0.250655 0.887702 -1.101613 11 1 0 -2.445790 1.387393 0.021625 12 1 0 -0.924887 -3.172868 0.327869 13 6 0 -1.067337 0.212995 1.299053 14 1 0 -0.256150 0.903500 1.114884 15 1 0 -1.496772 0.479921 2.257941 16 6 0 -0.549946 -1.258396 1.369802 17 1 0 0.513548 -1.315814 1.170263 18 1 0 -0.703134 -1.633766 2.375148 19 6 0 -1.223470 -2.042634 -2.332620 20 6 0 -1.870494 0.165388 -2.417148 21 8 0 -2.133522 -1.134720 -2.858775 22 8 0 -1.240935 -3.187763 -2.666257 23 8 0 -2.431145 1.126602 -2.853085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361972 0.000000 3 C 2.376700 2.697498 0.000000 4 C 1.393723 2.367723 1.371472 0.000000 5 H 1.071304 2.103750 3.342258 2.145498 0.000000 6 H 2.140934 3.328433 2.118759 1.072046 2.471730 7 C 2.762456 2.201015 2.907952 3.075055 3.365263 8 H 3.395058 2.429597 3.621618 3.901333 4.000446 9 C 3.096301 2.909638 2.166097 2.756308 3.857046 10 H 3.904178 3.589467 2.399964 3.395808 4.774973 11 H 3.343486 3.761357 1.074003 2.110361 4.218457 12 H 2.105520 1.075439 3.761582 3.336817 2.407240 13 C 2.907003 2.554503 1.520234 2.507892 3.977668 14 H 3.835428 3.328849 2.154882 3.376497 4.900109 15 H 3.414732 3.228547 2.110715 2.934715 4.437719 16 C 2.510949 1.520194 2.552794 2.914362 3.462725 17 H 3.365891 2.153526 3.296073 3.815827 4.246734 18 H 2.965717 2.108479 3.265521 3.470372 3.805157 19 C 2.846122 2.770102 3.667733 3.319691 2.974460 20 C 3.404224 3.730194 2.698853 2.845864 3.877651 21 O 3.147455 3.547689 3.464372 3.086657 3.257965 22 O 3.367400 3.260437 4.702785 4.147057 3.157792 23 O 4.296845 4.790702 3.210428 3.443507 4.737407 6 7 8 9 10 6 H 0.000000 7 C 3.813753 0.000000 8 H 4.748231 1.065204 0.000000 9 C 3.366359 1.370436 2.181930 0.000000 10 H 4.026394 2.190882 2.660440 1.065067 0.000000 11 H 2.422185 3.632199 4.391538 2.557714 2.515944 12 H 4.204421 2.587167 2.517709 3.637453 4.357320 13 C 3.465193 3.121668 3.398056 2.713438 2.624004 14 H 4.261783 3.305723 3.438096 2.715040 2.216560 15 H 3.783859 4.169609 4.426020 3.745380 3.606342 16 C 3.986223 2.734184 2.676711 3.060785 3.286823 17 H 4.877044 2.693312 2.238859 3.183243 3.255904 18 H 4.502086 3.763856 3.637302 4.122006 4.318612 19 C 3.740479 1.479692 2.219341 2.310900 3.323946 20 C 2.968834 2.313671 3.316771 1.481207 2.208223 21 O 3.146245 2.290544 3.272911 2.292108 3.274599 22 O 4.507769 2.455851 2.857529 3.485094 4.476403 23 O 3.269575 3.482276 4.452384 2.443235 2.807003 11 12 13 14 15 11 H 0.000000 12 H 4.816939 0.000000 13 C 2.216115 3.525273 0.000000 14 H 2.494773 4.205160 1.081083 0.000000 15 H 2.593309 4.170743 1.084035 1.739294 0.000000 16 C 3.523068 2.211653 1.561310 2.196609 2.169566 17 H 4.169457 2.495470 2.202961 2.349650 2.906732 18 H 4.207531 2.570867 2.168213 2.868062 2.260812 19 C 4.336083 2.905990 4.278000 4.636884 5.245115 20 C 2.787809 4.424166 3.802299 3.952995 4.700538 21 O 3.841258 3.971089 4.498957 4.844464 5.403082 22 O 5.441364 3.010797 5.226755 5.657319 6.145331 23 O 2.886552 5.556323 4.464852 4.530470 5.235823 16 17 18 19 20 16 C 0.000000 17 H 1.083573 0.000000 18 H 1.084015 1.741596 0.000000 19 C 3.844033 3.976894 4.754051 0.000000 20 C 4.255820 4.554902 5.250313 2.302422 0.000000 21 O 4.517065 4.824202 5.448762 1.389008 1.398033 22 O 4.526555 4.615332 5.302820 1.192871 3.420822 23 O 5.201914 5.551932 6.159552 3.431242 1.195117 21 22 23 21 O 0.000000 22 O 2.246945 0.000000 23 O 2.280831 4.479426 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 0.844833 -0.776218 1.413706 2 6 0 1.280933 -1.354343 0.260209 3 6 0 1.182430 1.338560 0.382956 4 6 0 0.783302 0.614692 1.477327 5 1 0 0.329034 -1.375972 2.136158 6 1 0 0.213171 1.090387 2.250598 7 6 0 -0.316930 -0.670778 -1.090362 8 1 0 0.089427 -1.289701 -1.856174 9 6 0 -0.308936 0.699096 -1.051927 10 1 0 0.112030 1.369076 -1.764866 11 1 0 0.984871 2.394000 0.360611 12 1 0 1.155954 -2.414274 0.127941 13 6 0 2.338296 0.851439 -0.475995 14 1 0 2.306043 1.307723 -1.455538 15 1 0 3.252499 1.188909 -0.001149 16 6 0 2.369055 -0.706069 -0.580459 17 1 0 2.300299 -1.036836 -1.610021 18 1 0 3.318388 -1.062420 -0.197223 19 6 0 -1.434533 -1.152395 -0.248639 20 6 0 -1.443119 1.149728 -0.212562 21 8 0 -2.004783 -0.017434 0.313520 22 8 0 -1.847728 -2.239271 0.017650 23 8 0 -1.876700 2.240060 0.014349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380730 0.9063010 0.6794644 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 827.3860539944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.016027 0.003015 -0.018120 Ang= -2.79 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) = -605.609232062 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 -0.011527169 0.005766510 -0.004621110 2 6 0.019470316 -0.003130444 0.000537241 3 6 0.006575451 0.005343078 0.000438598 4 6 -0.002738519 -0.006399421 -0.000761368 5 1 -0.002395864 0.000797707 0.000219053 6 1 -0.000879449 -0.000713188 0.001159395 7 6 0.002577955 -0.009909548 0.004776770 8 1 0.000383607 0.000428383 -0.001024655 9 6 -0.008086544 0.009423142 0.000188867 10 1 0.002965454 -0.001490344 -0.001749506 11 1 0.000027696 0.000252949 -0.000100119 12 1 -0.000791154 0.000430424 0.000424078 13 6 -0.001529958 -0.002264757 0.001897065 14 1 -0.000120866 0.000167325 0.000164629 15 1 -0.000245383 -0.000059601 0.000603537 16 6 -0.001710469 0.000377756 0.000970670 17 1 -0.001673113 0.000425504 0.000764380 18 1 0.000203702 -0.000039355 0.000762819 19 6 -0.005705748 -0.001302615 -0.003828329 20 6 0.003349594 -0.001173521 -0.007625090 21 8 -0.006169831 0.009385901 -0.000554699 22 8 0.006696844 0.000098319 0.003548330 23 8 0.001323447 -0.006414205 0.003809442 ------------------------------------------------------------------- Cartesian Forces: Max 0.019470316 RMS 0.004481637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013246347 RMS 0.002026643 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 18 24 29 30 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 --- -0.10401 -0.00118 0.00174 0.00462 0.00661 Eigenvalues --- 0.01421 0.01593 0.01785 0.01922 0.02453 Eigenvalues --- 0.02772 0.03045 0.03218 0.03630 0.03729 Eigenvalues --- 0.04050 0.04362 0.04943 0.05184 0.05282 Eigenvalues --- 0.05855 0.06070 0.07150 0.07438 0.08429 Eigenvalues --- 0.08815 0.09545 0.09681 0.10436 0.10683 Eigenvalues --- 0.11256 0.13395 0.13688 0.13984 0.14914 Eigenvalues --- 0.16075 0.17969 0.22796 0.23910 0.25625 Eigenvalues --- 0.26058 0.28272 0.29005 0.29339 0.29474 Eigenvalues --- 0.29662 0.29688 0.29882 0.29967 0.30200 Eigenvalues --- 0.30274 0.31349 0.33965 0.34799 0.35838 Eigenvalues --- 0.37331 0.41154 0.41783 0.42946 0.53638 Eigenvalues --- 0.70135 0.74316 0.82687 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 R1 1 0.57669 0.42481 0.20833 -0.18803 -0.15027 D3 D20 R7 D34 R13 1 -0.14997 0.12897 -0.11289 0.11069 -0.10832 RFO step: Lambda0=5.354521940D-04 Lambda=-3.26366895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.06592487 RMS(Int)= 0.00354118 Iteration 2 RMS(Cart)= 0.00388926 RMS(Int)= 0.00137635 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00137629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57375 0.01325 0.00000 0.06037 0.06075 2.63451 R2 2.63375 -0.00454 0.00000 0.00583 0.00578 2.63954 R3 2.02447 0.00066 0.00000 -0.00086 -0.00086 2.02361 R4 4.15932 -0.00120 0.00000 0.14316 0.14383 4.30315 R5 2.03228 -0.00073 0.00000 -0.00817 -0.00817 2.02411 R6 2.87275 0.00032 0.00000 -0.00575 -0.00629 2.86646 R7 2.59171 0.00542 0.00000 0.02574 0.02528 2.61699 R8 4.09333 0.00167 0.00000 -0.09203 -0.09295 4.00038 R9 2.02957 0.00025 0.00000 0.00495 0.00495 2.03452 R10 2.87283 0.00113 0.00000 0.00246 0.00333 2.87616 R11 2.02587 0.00011 0.00000 -0.00895 -0.00895 2.01693 R12 2.01294 -0.00011 0.00000 -0.00426 -0.00426 2.00869 R13 2.58975 0.00494 0.00000 0.01727 0.01663 2.60638 R14 2.79621 0.00017 0.00000 -0.00532 -0.00672 2.78950 R15 2.01268 -0.00014 0.00000 0.00276 0.00276 2.01544 R16 2.79908 0.00023 0.00000 0.01478 0.01633 2.81540 R17 2.04295 -0.00001 0.00000 0.00048 0.00048 2.04343 R18 2.04853 0.00062 0.00000 0.00068 0.00068 2.04921 R19 2.95045 0.00050 0.00000 -0.00774 -0.00728 2.94316 R20 2.04766 -0.00181 0.00000 -0.00892 -0.00892 2.03874 R21 2.04849 0.00069 0.00000 0.00372 0.00372 2.05221 R22 2.62484 0.00659 0.00000 0.02408 0.02319 2.64803 R23 2.25420 -0.00118 0.00000 0.01978 0.01978 2.27398 R24 2.64190 -0.00318 0.00000 -0.02714 -0.02623 2.61567 R25 2.25844 -0.00717 0.00000 0.00903 0.00903 2.26748 A1 2.06737 -0.00025 0.00000 0.01076 0.01148 2.07885 A2 2.08022 0.00251 0.00000 -0.00803 -0.00855 2.07167 A3 2.10211 -0.00208 0.00000 -0.00850 -0.00895 2.09316 A4 1.72684 -0.00190 0.00000 -0.06218 -0.06134 1.66550 A5 2.07751 0.00076 0.00000 -0.02074 -0.02036 2.05715 A6 2.11359 -0.00234 0.00000 -0.00127 -0.00192 2.11167 A7 1.71758 -0.00003 0.00000 0.04874 0.04822 1.76580 A8 1.61868 0.00298 0.00000 0.00340 0.00184 1.62052 A9 2.02135 0.00119 0.00000 0.02791 0.02798 2.04933 A10 1.74406 -0.00094 0.00000 -0.01203 -0.01321 1.73085 A11 2.07345 -0.00022 0.00000 -0.02815 -0.02906 2.04439 A12 2.09786 -0.00117 0.00000 0.00501 0.00436 2.10222 A13 1.72104 -0.00013 0.00000 0.05360 0.05504 1.77609 A14 1.62543 0.00233 0.00000 0.06100 0.06088 1.68632 A15 2.02973 0.00088 0.00000 -0.01964 -0.02342 2.00631 A16 2.06856 0.00071 0.00000 -0.01722 -0.01787 2.05069 A17 2.09351 -0.00121 0.00000 0.00174 0.00104 2.09455 A18 2.08994 0.00061 0.00000 0.03014 0.02975 2.11969 A19 1.55455 -0.00026 0.00000 0.03199 0.03275 1.58730 A20 1.86398 0.00073 0.00000 0.00148 0.00080 1.86477 A21 1.66913 0.00088 0.00000 -0.04757 -0.04758 1.62155 A22 2.21272 -0.00011 0.00000 -0.02030 -0.01997 2.19275 A23 2.10363 0.00091 0.00000 0.01110 0.01293 2.11656 A24 1.88999 -0.00126 0.00000 0.01279 0.01084 1.90084 A25 1.89409 -0.00066 0.00000 0.00086 -0.00135 1.89274 A26 1.55638 0.00118 0.00000 0.02425 0.02231 1.57869 A27 1.63284 0.00142 0.00000 0.11792 0.11956 1.75240 A28 2.22979 -0.00170 0.00000 -0.07363 -0.07254 2.15726 A29 1.89182 -0.00069 0.00000 -0.02340 -0.02678 1.86504 A30 2.08357 0.00174 0.00000 0.04559 0.03856 2.12213 A31 1.93266 -0.00016 0.00000 0.00474 0.00463 1.93729 A32 1.86916 -0.00052 0.00000 -0.02075 -0.02116 1.84800 A33 1.95242 0.00121 0.00000 0.01353 0.01434 1.96676 A34 1.86571 0.00016 0.00000 0.00221 0.00233 1.86805 A35 1.94013 -0.00093 0.00000 -0.00505 -0.00567 1.93446 A36 1.89995 0.00022 0.00000 0.00420 0.00438 1.90433 A37 1.95444 0.00043 0.00000 0.00197 0.00128 1.95572 A38 1.92820 0.00002 0.00000 0.00697 0.00704 1.93524 A39 1.86623 0.00024 0.00000 -0.00438 -0.00401 1.86222 A40 1.94640 -0.00073 0.00000 -0.00809 -0.00792 1.93848 A41 1.89814 0.00015 0.00000 0.00275 0.00299 1.90113 A42 1.86621 -0.00009 0.00000 0.00083 0.00073 1.86694 A43 1.84871 0.00083 0.00000 0.00286 -0.00265 1.84606 A44 2.32564 -0.00859 0.00000 -0.04294 -0.04025 2.28539 A45 2.10824 0.00778 0.00000 0.03956 0.04221 2.15045 A46 1.84095 0.00294 0.00000 0.02577 0.02454 1.86548 A47 2.29555 -0.00058 0.00000 -0.02182 -0.02162 2.27393 A48 2.14654 -0.00233 0.00000 -0.00469 -0.00465 2.14189 A49 1.94436 -0.00197 0.00000 -0.00080 -0.00566 1.93870 D1 -1.10767 -0.00109 0.00000 -0.00737 -0.00658 -1.11425 D2 -2.93802 -0.00012 0.00000 -0.02038 -0.02082 -2.95884 D3 0.61520 0.00067 0.00000 -0.04307 -0.04311 0.57209 D4 1.76018 -0.00069 0.00000 -0.03173 -0.03109 1.72909 D5 -0.07018 0.00028 0.00000 -0.04474 -0.04533 -0.11550 D6 -2.80014 0.00107 0.00000 -0.06743 -0.06762 -2.86776 D7 -0.01596 0.00040 0.00000 0.04345 0.04361 0.02765 D8 2.85943 0.00097 0.00000 0.10936 0.10866 2.96809 D9 -2.88025 -0.00075 0.00000 0.06800 0.06830 -2.81195 D10 -0.00487 -0.00018 0.00000 0.13391 0.13336 0.12849 D11 -3.01811 -0.00057 0.00000 -0.06534 -0.06453 -3.08264 D12 1.02477 -0.00051 0.00000 -0.05591 -0.05591 0.96886 D13 -0.91340 0.00036 0.00000 -0.05270 -0.05083 -0.96423 D14 -0.90061 -0.00029 0.00000 -0.09043 -0.09071 -0.99132 D15 -3.14092 -0.00023 0.00000 -0.08099 -0.08209 3.06018 D16 1.20410 0.00064 0.00000 -0.07778 -0.07701 1.12709 D17 1.13447 0.00148 0.00000 -0.05513 -0.05459 1.07988 D18 -1.10583 0.00154 0.00000 -0.04569 -0.04597 -1.15180 D19 -3.04400 0.00241 0.00000 -0.04248 -0.04089 -3.08489 D20 -0.54314 -0.00069 0.00000 0.01445 0.01426 -0.52889 D21 -2.72412 -0.00006 0.00000 0.01831 0.01836 -2.70576 D22 1.53434 -0.00011 0.00000 0.01616 0.01611 1.55045 D23 1.23985 -0.00149 0.00000 -0.05711 -0.05715 1.18270 D24 -0.94113 -0.00086 0.00000 -0.05324 -0.05304 -0.99417 D25 -2.96585 -0.00090 0.00000 -0.05539 -0.05530 -3.02115 D26 2.99757 0.00014 0.00000 0.00308 0.00280 3.00037 D27 0.81659 0.00077 0.00000 0.00694 0.00690 0.82350 D28 -1.20813 0.00072 0.00000 0.00479 0.00465 -1.20349 D29 1.12039 0.00060 0.00000 0.04972 0.04896 1.16935 D30 -1.75555 0.00031 0.00000 -0.01163 -0.01247 -1.76802 D31 2.96419 -0.00021 0.00000 0.09656 0.09616 3.06035 D32 0.08825 -0.00050 0.00000 0.03521 0.03473 0.12298 D33 -0.61718 -0.00127 0.00000 -0.01675 -0.01669 -0.63387 D34 2.79006 -0.00156 0.00000 -0.07810 -0.07811 2.71195 D35 -0.92559 -0.00143 0.00000 -0.10256 -0.10242 -1.02801 D36 3.09098 0.00008 0.00000 -0.03308 -0.03276 3.05822 D37 1.00730 -0.00176 0.00000 -0.08247 -0.08326 0.92404 D38 -3.04457 -0.00089 0.00000 -0.08541 -0.08421 -3.12878 D39 0.97200 0.00062 0.00000 -0.01593 -0.01455 0.95744 D40 -1.11169 -0.00122 0.00000 -0.06532 -0.06505 -1.17673 D41 1.19321 -0.00223 0.00000 -0.08491 -0.08532 1.10789 D42 -1.07340 -0.00072 0.00000 -0.01543 -0.01566 -1.08907 D43 3.12610 -0.00256 0.00000 -0.06482 -0.06616 3.05994 D44 2.79055 0.00097 0.00000 0.00375 0.00350 2.79404 D45 -1.46449 0.00077 0.00000 -0.00301 -0.00338 -1.46787 D46 0.61589 0.00141 0.00000 -0.00318 -0.00332 0.61257 D47 0.98603 0.00088 0.00000 -0.02039 -0.01993 0.96610 D48 3.01418 0.00068 0.00000 -0.02715 -0.02680 2.98737 D49 -1.18862 0.00132 0.00000 -0.02732 -0.02674 -1.21537 D50 -0.78024 -0.00032 0.00000 -0.10911 -0.10860 -0.88884 D51 1.24791 -0.00051 0.00000 -0.11586 -0.11548 1.13243 D52 -2.95489 0.00013 0.00000 -0.11603 -0.11542 -3.07031 D53 -0.05362 0.00000 0.00000 0.07203 0.07297 0.01935 D54 1.75981 0.00013 0.00000 0.06658 0.06407 1.82388 D55 -1.80573 -0.00106 0.00000 -0.05189 -0.05043 -1.85616 D56 -1.83035 -0.00021 0.00000 0.03762 0.03834 -1.79200 D57 -0.01691 -0.00008 0.00000 0.03216 0.02944 0.01253 D58 2.70073 -0.00126 0.00000 -0.08630 -0.08506 2.61568 D59 1.72648 0.00080 0.00000 0.02423 0.02410 1.75058 D60 -2.74327 0.00093 0.00000 0.01877 0.01520 -2.72807 D61 -0.02563 -0.00025 0.00000 -0.09970 -0.09930 -0.12493 D62 1.86394 0.00050 0.00000 0.15310 0.15159 2.01553 D63 -1.23953 -0.00044 0.00000 0.16856 0.16784 -1.07168 D64 -2.80921 0.00084 0.00000 0.16354 0.16256 -2.64666 D65 0.37051 -0.00011 0.00000 0.17900 0.17881 0.54932 D66 -0.05213 -0.00034 0.00000 0.16704 0.16681 0.11468 D67 3.12759 -0.00129 0.00000 0.18250 0.18307 -2.97253 D68 -1.84154 0.00140 0.00000 -0.04251 -0.04120 -1.88274 D69 1.31865 -0.00035 0.00000 0.00364 0.00614 1.32479 D70 0.09334 0.00110 0.00000 -0.00137 -0.00270 0.09064 D71 -3.02966 -0.00065 0.00000 0.04479 0.04464 -2.98502 D72 2.85245 -0.00088 0.00000 -0.14024 -0.14545 2.70700 D73 -0.27055 -0.00263 0.00000 -0.09408 -0.09811 -0.36866 D74 -0.05208 0.00038 0.00000 0.01352 0.01383 -0.03824 D75 2.11880 0.00017 0.00000 0.01804 0.01803 2.13683 D76 -2.11064 -0.00028 0.00000 0.01600 0.01611 -2.09453 D77 -2.22257 0.00039 0.00000 0.00105 0.00131 -2.22126 D78 -0.05169 0.00018 0.00000 0.00557 0.00551 -0.04618 D79 2.00206 -0.00026 0.00000 0.00353 0.00358 2.00564 D80 2.01004 0.00060 0.00000 -0.00126 -0.00088 2.00916 D81 -2.10227 0.00039 0.00000 0.00326 0.00332 -2.09895 D82 -0.04852 -0.00005 0.00000 0.00122 0.00139 -0.04713 D83 0.11540 0.00094 0.00000 -0.17230 -0.17122 -0.05582 D84 -3.05852 0.00133 0.00000 -0.18747 -0.18798 3.03668 D85 -0.13007 -0.00118 0.00000 0.11187 0.11171 -0.01836 D86 2.99493 0.00039 0.00000 0.07040 0.06853 3.06346 Item Value Threshold Converged? Maximum Force 0.013246 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.351959 0.001800 NO RMS Displacement 0.065436 0.001200 NO Predicted change in Energy=-2.093025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634565 -1.935927 0.117968 2 6 0 -1.308775 -2.203332 0.456118 3 6 0 -2.120187 0.380633 0.272503 4 6 0 -3.061196 -0.608233 0.039134 5 1 0 -3.215697 -2.711767 -0.337087 6 1 0 -4.020185 -0.379074 -0.369498 7 6 0 -0.412464 -1.216550 -1.390011 8 1 0 0.565105 -1.511536 -1.094703 9 6 0 -0.886167 0.078423 -1.420771 10 1 0 -0.298980 0.928167 -1.155025 11 1 0 -2.435517 1.400818 0.134997 12 1 0 -0.956924 -3.208934 0.345436 13 6 0 -1.033803 0.179917 1.319383 14 1 0 -0.202580 0.850143 1.148649 15 1 0 -1.479300 0.461426 2.267118 16 6 0 -0.546384 -1.296894 1.403756 17 1 0 0.516150 -1.365124 1.229706 18 1 0 -0.727857 -1.670955 2.407003 19 6 0 -1.215673 -2.041816 -2.313470 20 6 0 -1.902066 0.141157 -2.508732 21 8 0 -2.061152 -1.148677 -2.985074 22 8 0 -1.249420 -3.233097 -2.480009 23 8 0 -2.466642 1.084423 -2.989624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394120 0.000000 3 C 2.378007 2.714586 0.000000 4 C 1.396782 2.406074 1.384852 0.000000 5 H 1.070848 2.126977 3.336866 2.142490 0.000000 6 H 2.140410 3.370653 2.144600 1.067312 2.467733 7 C 2.780151 2.277126 2.869019 3.070552 3.347004 8 H 3.447980 2.528844 3.558139 3.905330 4.038440 9 C 3.079321 2.984579 2.116911 2.708056 3.792919 10 H 3.908773 3.663571 2.377903 3.378813 4.735544 11 H 3.342720 3.789796 1.076623 2.106407 4.212469 12 H 2.118199 1.071114 3.774055 3.359378 2.411445 13 C 2.912497 2.549649 1.521998 2.523993 3.983264 14 H 3.839147 3.320689 2.159929 3.395522 4.896273 15 H 3.420642 3.226412 2.096606 2.934362 4.457142 16 C 2.534189 1.516867 2.563335 2.942910 3.486779 17 H 3.389511 2.152064 3.303661 3.845484 4.265556 18 H 2.990891 2.104006 3.271649 3.490079 3.847423 19 C 2.817154 2.775856 3.657002 3.316001 2.890505 20 C 3.427884 3.826089 2.800035 2.897721 3.818487 21 O 3.252296 3.676978 3.599178 3.230789 3.284518 22 O 3.217259 3.112038 4.625321 4.064298 2.954682 23 O 4.336801 4.901339 3.355119 3.520221 4.691278 6 7 8 9 10 6 H 0.000000 7 C 3.841675 0.000000 8 H 4.778418 1.062951 0.000000 9 C 3.337146 1.379238 2.177265 0.000000 10 H 4.021604 2.160535 2.588906 1.066525 0.000000 11 H 2.435919 3.642665 4.358635 2.563128 2.540147 12 H 4.231171 2.697741 2.696615 3.732453 4.449705 13 C 3.476099 3.110788 3.353406 2.746004 2.687477 14 H 4.288339 3.280254 3.346565 2.768531 2.307010 15 H 3.756897 4.162732 4.401593 3.754866 3.649940 16 C 4.006758 2.798129 2.742951 3.159889 3.399921 17 H 4.909998 2.783400 2.329530 3.327964 3.407427 18 H 4.496369 3.837092 3.736190 4.211560 4.430283 19 C 3.795923 1.476138 2.222107 2.323983 3.317095 20 C 3.055060 2.305172 3.289043 1.489848 2.240936 21 O 3.357282 2.294995 3.256131 2.309417 3.281404 22 O 4.502981 2.440297 2.859255 3.495726 4.469344 23 O 3.379406 3.474606 4.418282 2.443611 2.844104 11 12 13 14 15 11 H 0.000000 12 H 4.845650 0.000000 13 C 2.204125 3.526867 0.000000 14 H 2.513312 4.205983 1.081335 0.000000 15 H 2.518480 4.175797 1.084397 1.741289 0.000000 16 C 3.529337 2.223618 1.557455 2.189304 2.169659 17 H 4.190603 2.520221 2.190330 2.330354 2.897297 18 H 4.184960 2.582229 2.168466 2.866235 2.265233 19 C 4.397128 2.915287 4.262252 4.623424 5.226615 20 C 2.976680 4.501408 3.925538 4.094796 4.805211 21 O 4.046593 4.068940 4.620493 4.953508 5.524175 22 O 5.451444 2.840647 5.111803 5.562003 6.019764 23 O 3.140754 5.642232 4.630194 4.722941 5.384822 16 17 18 19 20 16 C 0.000000 17 H 1.078855 0.000000 18 H 1.085983 1.739860 0.000000 19 C 3.849756 4.001402 4.760081 0.000000 20 C 4.383312 4.700273 5.369075 2.296657 0.000000 21 O 4.645246 4.945068 5.578973 1.401279 1.384154 22 O 4.396222 4.513152 5.157053 1.203339 3.436911 23 O 5.353489 5.718397 6.303892 3.434455 1.199898 21 22 23 21 O 0.000000 22 O 2.293208 0.000000 23 O 2.269622 4.514678 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 0.882605 -0.704513 1.409072 2 6 0 1.409765 -1.279139 0.253443 3 6 0 1.109939 1.416785 0.358676 4 6 0 0.742485 0.683676 1.474626 5 1 0 0.348061 -1.328487 2.095828 6 1 0 0.198871 1.127947 2.278530 7 6 0 -0.286720 -0.612763 -1.111543 8 1 0 0.147478 -1.129495 -1.932716 9 6 0 -0.386109 0.757144 -0.985953 10 1 0 -0.037995 1.444278 -1.723610 11 1 0 0.927971 2.477560 0.386267 12 1 0 1.351480 -2.343875 0.152324 13 6 0 2.303533 0.991790 -0.484644 14 1 0 2.255261 1.428824 -1.472548 15 1 0 3.176478 1.409117 0.004969 16 6 0 2.457980 -0.555617 -0.570356 17 1 0 2.440111 -0.890924 -1.595626 18 1 0 3.424274 -0.836330 -0.161905 19 6 0 -1.316951 -1.246712 -0.265543 20 6 0 -1.610094 1.029605 -0.181422 21 8 0 -2.104339 -0.197232 0.226589 22 8 0 -1.486484 -2.397853 0.041310 23 8 0 -2.167999 2.065066 0.055894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420642 0.8856063 0.6650572 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 822.4762304092 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= 3.23D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999020 -0.004427 0.000448 -0.044029 Ang= -5.07 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) = -605.604626579 A.U. after 16 cycles NFock= 16 Conv=0.85D-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 0.011114622 0.007935725 0.000315851 2 6 -0.010304930 0.011934230 -0.013446715 3 6 -0.003829687 0.005085669 -0.005446852 4 6 0.010223479 -0.016566380 0.009191499 5 1 -0.002904905 -0.001308574 0.003781217 6 1 -0.001632386 0.002428796 -0.003099951 7 6 -0.003175071 -0.008996191 0.011534612 8 1 0.000640163 -0.003245100 0.001920491 9 6 -0.001420530 -0.002165998 0.004615464 10 1 -0.002048662 0.002987936 -0.004761942 11 1 0.003145416 -0.000099385 -0.002912380 12 1 0.002958839 -0.000528288 -0.002116958 13 6 -0.003078369 -0.002259847 0.000338651 14 1 -0.000545876 0.000829950 -0.000980487 15 1 0.001164765 -0.000231023 0.000996356 16 6 -0.005788379 -0.001671785 0.002843687 17 1 0.001223679 -0.001208764 -0.000508629 18 1 0.000878785 0.000777754 0.000403172 19 6 0.002972280 -0.014543719 -0.002141764 20 6 0.003393371 0.021232179 -0.009865533 21 8 -0.006858490 -0.008815245 0.006329917 22 8 0.000758983 0.021764489 -0.004918845 23 8 0.003112901 -0.013336428 0.007929139 ------------------------------------------------------------------- Cartesian Forces: Max 0.021764489 RMS 0.006908509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020886933 RMS 0.003074692 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 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 --- -0.10115 0.00065 0.00430 0.00663 0.01158 Eigenvalues --- 0.01426 0.01631 0.01818 0.02029 0.02487 Eigenvalues --- 0.02803 0.03094 0.03234 0.03694 0.03754 Eigenvalues --- 0.04102 0.04533 0.05063 0.05231 0.05302 Eigenvalues --- 0.05875 0.06108 0.07349 0.07518 0.08459 Eigenvalues --- 0.08873 0.09551 0.09703 0.10478 0.10696 Eigenvalues --- 0.11393 0.13432 0.13738 0.14021 0.15133 Eigenvalues --- 0.16278 0.18049 0.22893 0.24323 0.25925 Eigenvalues --- 0.26200 0.28273 0.29010 0.29362 0.29475 Eigenvalues --- 0.29679 0.29692 0.29887 0.29971 0.30211 Eigenvalues --- 0.30323 0.31377 0.34072 0.34826 0.36044 Eigenvalues --- 0.37539 0.41935 0.42780 0.43589 0.54259 Eigenvalues --- 0.70578 0.74804 0.83324 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 R1 1 -0.54991 -0.45112 -0.20410 0.17554 0.16176 D3 D20 D34 D73 R7 1 0.14229 -0.12737 -0.12473 -0.11843 0.11577 RFO step: Lambda0=1.779265535D-03 Lambda=-9.20340825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03709513 RMS(Int)= 0.00162694 Iteration 2 RMS(Cart)= 0.00187683 RMS(Int)= 0.00058891 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00058890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 -0.01185 0.00000 -0.04820 -0.04818 2.58633 R2 2.63954 -0.00987 0.00000 -0.00007 -0.00009 2.63945 R3 2.02361 0.00092 0.00000 0.00324 0.00324 2.02685 R4 4.30315 -0.00799 0.00000 -0.01822 -0.01819 4.28495 R5 2.02411 0.00169 0.00000 0.00585 0.00585 2.02996 R6 2.86646 -0.00143 0.00000 0.00017 -0.00007 2.86639 R7 2.61699 -0.00185 0.00000 -0.02170 -0.02175 2.59524 R8 4.00038 -0.00469 0.00000 0.15389 0.15374 4.15412 R9 2.03452 -0.00064 0.00000 -0.00397 -0.00397 2.03055 R10 2.87616 -0.00185 0.00000 -0.00617 -0.00576 2.87040 R11 2.01693 0.00318 0.00000 0.00932 0.00932 2.02625 R12 2.00869 0.00202 0.00000 0.00422 0.00422 2.01291 R13 2.60638 0.00434 0.00000 -0.01324 -0.01358 2.59280 R14 2.78950 0.00074 0.00000 0.00925 0.00841 2.79791 R15 2.01544 0.00007 0.00000 -0.00140 -0.00140 2.01404 R16 2.81540 -0.00185 0.00000 -0.01423 -0.01343 2.80197 R17 2.04343 0.00025 0.00000 0.00085 0.00085 2.04428 R18 2.04921 0.00033 0.00000 0.00084 0.00084 2.05006 R19 2.94316 -0.00080 0.00000 0.00148 0.00170 2.94487 R20 2.03874 0.00136 0.00000 0.00458 0.00458 2.04332 R21 2.05221 -0.00004 0.00000 -0.00131 -0.00131 2.05090 R22 2.64803 -0.00388 0.00000 -0.00892 -0.00927 2.63876 R23 2.27398 -0.02089 0.00000 -0.01999 -0.01999 2.25399 R24 2.61567 0.00238 0.00000 0.01410 0.01464 2.63032 R25 2.26748 -0.01513 0.00000 -0.01341 -0.01341 2.25407 A1 2.07885 0.00172 0.00000 -0.00286 -0.00249 2.07636 A2 2.07167 0.00006 0.00000 0.01829 0.01801 2.08968 A3 2.09316 -0.00149 0.00000 -0.00807 -0.00850 2.08466 A4 1.66550 0.00217 0.00000 0.02360 0.02393 1.68943 A5 2.05715 0.00051 0.00000 0.01849 0.01860 2.07575 A6 2.11167 -0.00074 0.00000 -0.00219 -0.00243 2.10924 A7 1.76580 -0.00188 0.00000 -0.03445 -0.03459 1.73120 A8 1.62052 0.00079 0.00000 0.00431 0.00393 1.62445 A9 2.04933 -0.00022 0.00000 -0.01437 -0.01427 2.03506 A10 1.73085 0.00019 0.00000 -0.01386 -0.01417 1.71668 A11 2.04439 0.00330 0.00000 0.02764 0.02658 2.07097 A12 2.10222 -0.00374 0.00000 -0.00675 -0.00758 2.09464 A13 1.77609 -0.00163 0.00000 -0.03640 -0.03571 1.74038 A14 1.68632 0.00097 0.00000 -0.03129 -0.03144 1.65488 A15 2.00631 0.00058 0.00000 0.02183 0.02032 2.02662 A16 2.05069 0.00268 0.00000 0.02028 0.02049 2.07118 A17 2.09455 0.00013 0.00000 -0.00719 -0.00762 2.08693 A18 2.11969 -0.00306 0.00000 -0.01981 -0.02020 2.09949 A19 1.58730 0.00029 0.00000 -0.02068 -0.02050 1.56680 A20 1.86477 -0.00045 0.00000 0.00112 0.00106 1.86583 A21 1.62155 0.00216 0.00000 0.01808 0.01801 1.63957 A22 2.19275 0.00161 0.00000 0.01768 0.01792 2.21066 A23 2.11656 0.00026 0.00000 -0.00759 -0.00675 2.10981 A24 1.90084 -0.00263 0.00000 -0.00884 -0.00983 1.89101 A25 1.89274 -0.00125 0.00000 -0.00426 -0.00462 1.88812 A26 1.57869 0.00034 0.00000 -0.00528 -0.00615 1.57254 A27 1.75240 -0.00058 0.00000 -0.07688 -0.07614 1.67627 A28 2.15726 0.00280 0.00000 0.04248 0.04273 2.19999 A29 1.86504 0.00104 0.00000 0.02160 0.01985 1.88489 A30 2.12213 -0.00327 0.00000 -0.02062 -0.02292 2.09921 A31 1.93729 -0.00104 0.00000 -0.00191 -0.00201 1.93529 A32 1.84800 0.00174 0.00000 0.01029 0.01011 1.85811 A33 1.96676 -0.00109 0.00000 -0.00421 -0.00374 1.96302 A34 1.86805 -0.00029 0.00000 -0.00384 -0.00376 1.86428 A35 1.93446 0.00121 0.00000 0.00435 0.00417 1.93863 A36 1.90433 -0.00047 0.00000 -0.00459 -0.00467 1.89966 A37 1.95572 -0.00050 0.00000 0.00707 0.00682 1.96254 A38 1.93524 -0.00089 0.00000 -0.00322 -0.00321 1.93202 A39 1.86222 0.00119 0.00000 0.00084 0.00096 1.86318 A40 1.93848 0.00074 0.00000 0.00313 0.00327 1.94175 A41 1.90113 -0.00016 0.00000 -0.00400 -0.00401 1.89712 A42 1.86694 -0.00034 0.00000 -0.00454 -0.00457 1.86236 A43 1.84606 0.00221 0.00000 0.00908 0.00610 1.85216 A44 2.28539 0.00506 0.00000 0.00924 0.01062 2.29601 A45 2.15045 -0.00731 0.00000 -0.01729 -0.01591 2.13454 A46 1.86548 -0.00061 0.00000 -0.00989 -0.01067 1.85481 A47 2.27393 0.00231 0.00000 0.01317 0.01296 2.28689 A48 2.14189 -0.00151 0.00000 -0.00027 -0.00049 2.14140 A49 1.93870 0.00038 0.00000 0.00028 -0.00211 1.93658 D1 -1.11425 -0.00001 0.00000 -0.01654 -0.01631 -1.13056 D2 -2.95884 0.00080 0.00000 0.00519 0.00514 -2.95370 D3 0.57209 0.00214 0.00000 0.00270 0.00265 0.57474 D4 1.72909 0.00080 0.00000 0.00911 0.00946 1.73855 D5 -0.11550 0.00160 0.00000 0.03084 0.03092 -0.08459 D6 -2.86776 0.00294 0.00000 0.02835 0.02843 -2.83933 D7 0.02765 0.00021 0.00000 -0.01413 -0.01404 0.01361 D8 2.96809 -0.00149 0.00000 -0.05300 -0.05316 2.91493 D9 -2.81195 -0.00088 0.00000 -0.04469 -0.04435 -2.85630 D10 0.12849 -0.00258 0.00000 -0.08356 -0.08347 0.04503 D11 -3.08264 0.00040 0.00000 0.03064 0.03092 -3.05172 D12 0.96886 -0.00133 0.00000 0.01953 0.01943 0.98830 D13 -0.96423 0.00079 0.00000 0.02250 0.02342 -0.94081 D14 -0.99132 0.00112 0.00000 0.04892 0.04884 -0.94247 D15 3.06018 -0.00061 0.00000 0.03781 0.03736 3.09754 D16 1.12709 0.00151 0.00000 0.04078 0.04134 1.16843 D17 1.07988 0.00078 0.00000 0.02949 0.02974 1.10963 D18 -1.15180 -0.00095 0.00000 0.01838 0.01826 -1.13354 D19 -3.08489 0.00118 0.00000 0.02135 0.02224 -3.06265 D20 -0.52889 -0.00176 0.00000 -0.00016 -0.00014 -0.52903 D21 -2.70576 -0.00167 0.00000 -0.00708 -0.00709 -2.71285 D22 1.55045 -0.00149 0.00000 -0.00048 -0.00053 1.54992 D23 1.18270 0.00118 0.00000 0.02990 0.03004 1.21274 D24 -0.99417 0.00126 0.00000 0.02298 0.02309 -0.97108 D25 -3.02115 0.00144 0.00000 0.02958 0.02965 -2.99150 D26 3.00037 -0.00058 0.00000 -0.00967 -0.00957 2.99079 D27 0.82350 -0.00049 0.00000 -0.01659 -0.01652 0.80697 D28 -1.20349 -0.00031 0.00000 -0.00999 -0.00996 -1.21345 D29 1.16935 -0.00124 0.00000 -0.02579 -0.02571 1.14363 D30 -1.76802 0.00009 0.00000 0.01204 0.01211 -1.75591 D31 3.06035 -0.00191 0.00000 -0.06735 -0.06765 2.99271 D32 0.12298 -0.00058 0.00000 -0.02952 -0.02982 0.09316 D33 -0.63387 -0.00138 0.00000 0.02270 0.02276 -0.61110 D34 2.71195 -0.00005 0.00000 0.06053 0.06059 2.77254 D35 -1.02801 0.00406 0.00000 0.04438 0.04423 -0.98377 D36 3.05822 0.00120 0.00000 0.00162 0.00167 3.05989 D37 0.92404 0.00455 0.00000 0.03355 0.03315 0.95719 D38 -3.12878 0.00098 0.00000 0.03079 0.03094 -3.09784 D39 0.95744 -0.00189 0.00000 -0.01197 -0.01163 0.94582 D40 -1.17673 0.00146 0.00000 0.01996 0.01986 -1.15688 D41 1.10789 0.00047 0.00000 0.02575 0.02570 1.13359 D42 -1.08907 -0.00239 0.00000 -0.01702 -0.01687 -1.10593 D43 3.05994 0.00095 0.00000 0.01492 0.01462 3.07456 D44 2.79404 -0.00050 0.00000 -0.02375 -0.02371 2.77033 D45 -1.46787 -0.00037 0.00000 -0.02344 -0.02348 -1.49134 D46 0.61257 -0.00045 0.00000 -0.02483 -0.02483 0.58774 D47 0.96610 -0.00031 0.00000 0.01460 0.01453 0.98063 D48 2.98737 -0.00019 0.00000 0.01490 0.01476 3.00214 D49 -1.21537 -0.00027 0.00000 0.01352 0.01341 -1.20196 D50 -0.88884 0.00088 0.00000 0.06644 0.06665 -0.82219 D51 1.13243 0.00100 0.00000 0.06674 0.06689 1.19932 D52 -3.07031 0.00092 0.00000 0.06536 0.06553 -3.00478 D53 0.01935 0.00052 0.00000 -0.02286 -0.02247 -0.00312 D54 1.82388 0.00142 0.00000 -0.01169 -0.01249 1.81139 D55 -1.85616 0.00124 0.00000 0.05664 0.05715 -1.79901 D56 -1.79200 -0.00028 0.00000 -0.00502 -0.00475 -1.79676 D57 0.01253 0.00062 0.00000 0.00616 0.00523 0.01776 D58 2.61568 0.00044 0.00000 0.07449 0.07487 2.69055 D59 1.75058 0.00180 0.00000 -0.00542 -0.00553 1.74505 D60 -2.72807 0.00270 0.00000 0.00576 0.00446 -2.72362 D61 -0.12493 0.00252 0.00000 0.07408 0.07409 -0.05083 D62 2.01553 -0.00409 0.00000 -0.11555 -0.11598 1.89955 D63 -1.07168 -0.00296 0.00000 -0.13678 -0.13699 -1.20867 D64 -2.64666 -0.00241 0.00000 -0.12939 -0.12965 -2.77631 D65 0.54932 -0.00128 0.00000 -0.15062 -0.15066 0.39866 D66 0.11468 -0.00397 0.00000 -0.12210 -0.12214 -0.00746 D67 -2.97253 -0.00285 0.00000 -0.14333 -0.14315 -3.11568 D68 -1.88274 0.00124 0.00000 0.02990 0.03017 -1.85257 D69 1.32479 -0.00215 0.00000 -0.02244 -0.02168 1.30311 D70 0.09064 -0.00002 0.00000 0.00100 0.00046 0.09110 D71 -2.98502 -0.00341 0.00000 -0.05135 -0.05139 -3.03641 D72 2.70700 0.00205 0.00000 0.09100 0.08895 2.79595 D73 -0.36866 -0.00134 0.00000 0.03865 0.03710 -0.33156 D74 -0.03824 -0.00014 0.00000 0.00468 0.00473 -0.03351 D75 2.13683 -0.00113 0.00000 0.00811 0.00815 2.14498 D76 -2.09453 -0.00121 0.00000 0.00195 0.00202 -2.09251 D77 -2.22126 0.00112 0.00000 0.00700 0.00699 -2.21427 D78 -0.04618 0.00013 0.00000 0.01043 0.01041 -0.03578 D79 2.00564 0.00005 0.00000 0.00427 0.00428 2.00992 D80 2.00916 0.00105 0.00000 0.01192 0.01199 2.02114 D81 -2.09895 0.00006 0.00000 0.01535 0.01540 -2.08355 D82 -0.04713 -0.00002 0.00000 0.00919 0.00928 -0.03786 D83 -0.05582 0.00378 0.00000 0.12308 0.12351 0.06770 D84 3.03668 0.00322 0.00000 0.14319 0.14306 -3.10344 D85 -0.01836 -0.00251 0.00000 -0.07952 -0.07948 -0.09784 D86 3.06346 0.00073 0.00000 -0.03140 -0.03233 3.03113 Item Value Threshold Converged? Maximum Force 0.020887 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.233392 0.001800 NO RMS Displacement 0.037255 0.001200 NO Predicted change in Energy=-4.921178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624852 -1.935090 0.124775 2 6 0 -1.320263 -2.190973 0.449905 3 6 0 -2.147354 0.393601 0.288174 4 6 0 -3.055400 -0.608537 0.048917 5 1 0 -3.227390 -2.710430 -0.306715 6 1 0 -4.001899 -0.384361 -0.402295 7 6 0 -0.394600 -1.248894 -1.393241 8 1 0 0.565311 -1.586882 -1.078667 9 6 0 -0.831031 0.051097 -1.438779 10 1 0 -0.261509 0.913402 -1.178057 11 1 0 -2.438656 1.409766 0.095443 12 1 0 -0.943590 -3.190854 0.339086 13 6 0 -1.053466 0.196492 1.323433 14 1 0 -0.228215 0.873069 1.146061 15 1 0 -1.483516 0.470295 2.281020 16 6 0 -0.561545 -1.280381 1.396448 17 1 0 0.503172 -1.348032 1.220480 18 1 0 -0.736474 -1.656162 2.399464 19 6 0 -1.210113 -2.047583 -2.336204 20 6 0 -1.895686 0.141153 -2.466840 21 8 0 -2.124795 -1.159615 -2.906050 22 8 0 -1.198995 -3.209950 -2.603514 23 8 0 -2.483411 1.082061 -2.905075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368626 0.000000 3 C 2.382752 2.718503 0.000000 4 C 1.396735 2.382351 1.373344 0.000000 5 H 1.072561 2.116470 3.339967 2.138693 0.000000 6 H 2.139819 3.343840 2.126338 1.072244 2.453487 7 C 2.783750 2.267499 2.932080 3.093499 3.367689 8 H 3.427341 2.501369 3.626171 3.916396 4.030242 9 C 3.099587 2.972095 2.198268 2.756116 3.827550 10 H 3.923859 3.661743 2.444675 3.409926 4.763176 11 H 3.350163 3.787052 1.074520 2.110944 4.214243 12 H 2.109388 1.074210 3.781529 3.348478 2.421490 13 C 2.906833 2.556212 1.518948 2.506034 3.979136 14 H 3.830490 3.326493 2.156143 3.375183 4.893575 15 H 3.426064 3.234498 2.101903 2.935469 4.455836 16 C 2.510584 1.516830 2.558374 2.913164 3.471675 17 H 3.365968 2.151569 3.305717 3.818749 4.255061 18 H 2.969509 2.104189 3.263381 3.464102 3.826166 19 C 2.840873 2.791969 3.704748 3.341368 2.937277 20 C 3.399844 3.778535 2.777980 2.869845 3.817211 21 O 3.168173 3.601861 3.551909 3.146672 3.221379 22 O 3.331951 3.221240 4.716654 4.153189 3.104705 23 O 4.278224 4.829240 3.283862 3.451285 4.657034 6 7 8 9 10 6 H 0.000000 7 C 3.839531 0.000000 8 H 4.771053 1.065186 0.000000 9 C 3.364272 1.372051 2.182298 0.000000 10 H 4.034416 2.177048 2.635323 1.065786 0.000000 11 H 2.431124 3.669171 4.402528 2.604664 2.570632 12 H 4.216552 2.659616 2.619071 3.699152 4.428530 13 C 3.465370 3.146993 3.401609 2.774965 2.720038 14 H 4.268399 3.313376 3.410345 2.778564 2.324706 15 H 3.777945 4.200184 4.440401 3.799785 3.695248 16 C 3.984264 2.794857 2.736775 3.143878 3.395700 17 H 4.884437 2.765386 2.312355 3.287752 3.384050 18 H 4.486684 3.829798 3.714409 4.201878 4.430226 19 C 3.781584 1.480589 2.223910 2.313771 3.317919 20 C 2.995771 2.310434 3.312044 1.482738 2.219880 21 O 3.223868 2.300030 3.280024 2.300552 3.279512 22 O 4.548141 2.440810 2.841177 3.482303 4.462380 23 O 3.274157 3.475936 4.444517 2.437883 2.819200 11 12 13 14 15 11 H 0.000000 12 H 4.843583 0.000000 13 C 2.213311 3.529182 0.000000 14 H 2.505573 4.204573 1.081784 0.000000 15 H 2.563522 4.179311 1.084842 1.739581 0.000000 16 C 3.528888 2.216727 1.558356 2.193433 2.167341 17 H 4.186348 2.503191 2.195285 2.339605 2.894475 18 H 4.195932 2.577466 2.165791 2.868162 2.256971 19 C 4.401759 2.921520 4.295737 4.649784 5.266233 20 C 2.910239 4.458922 3.883114 4.045889 4.777070 21 O 3.963482 4.006506 4.568950 4.914105 5.474810 22 O 5.492076 2.953725 5.200571 5.627856 6.122404 23 O 3.018692 5.581527 4.550743 4.641260 5.316919 16 17 18 19 20 16 C 0.000000 17 H 1.081279 0.000000 18 H 1.085289 1.738294 0.000000 19 C 3.865479 4.009328 4.775363 0.000000 20 C 4.327319 4.644192 5.315546 2.297312 0.000000 21 O 4.579282 4.895913 5.506584 1.396372 1.391903 22 O 4.486566 4.581162 5.259085 1.192760 3.425485 23 O 5.270465 5.643158 6.219951 3.426306 1.192803 21 22 23 21 O 0.000000 22 O 2.269913 0.000000 23 O 2.270181 4.490214 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 0.849455 -0.721591 1.414712 2 6 0 1.325274 -1.335446 0.287807 3 6 0 1.197675 1.379435 0.346096 4 6 0 0.790270 0.673408 1.451366 5 1 0 0.303118 -1.291710 2.140569 6 1 0 0.233897 1.159218 2.228634 7 6 0 -0.330399 -0.658682 -1.105854 8 1 0 0.086278 -1.255341 -1.883672 9 6 0 -0.361741 0.711959 -1.052144 10 1 0 0.015920 1.377515 -1.793970 11 1 0 1.023974 2.439474 0.318900 12 1 0 1.210225 -2.398737 0.187299 13 6 0 2.352794 0.869276 -0.498084 14 1 0 2.319507 1.292332 -1.493159 15 1 0 3.260509 1.236544 -0.031124 16 6 0 2.408975 -0.687117 -0.552453 17 1 0 2.367872 -1.045451 -1.571801 18 1 0 3.359564 -1.015403 -0.144457 19 6 0 -1.411840 -1.183798 -0.241630 20 6 0 -1.511727 1.111057 -0.205524 21 8 0 -2.045953 -0.067438 0.307455 22 8 0 -1.737546 -2.298948 0.028614 23 8 0 -1.970663 2.185205 0.036061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370491 0.8909581 0.6691891 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 823.6711641522 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= 3.00D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 0.009285 -0.001757 0.031706 Ang= 3.79 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) = -605.609568172 A.U. after 15 cycles NFock= 15 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 -0.000645675 0.001779805 -0.001910402 2 6 0.002489527 0.000062335 -0.001829371 3 6 -0.002972893 0.000895505 0.001267815 4 6 0.001059027 -0.001121998 0.001013501 5 1 -0.000660427 -0.000186601 0.001858823 6 1 0.000394358 0.000407151 -0.000440320 7 6 -0.001171948 0.000032811 0.001214743 8 1 -0.000926595 -0.001044650 0.001150499 9 6 0.002717032 -0.001833937 -0.000982870 10 1 -0.000862863 0.000497564 0.000085524 11 1 0.001115470 0.000022727 -0.001475240 12 1 0.000631625 0.000562749 -0.000888713 13 6 -0.000529215 -0.000269532 -0.000294752 14 1 -0.000216830 0.000083732 -0.000437936 15 1 0.000350852 0.000017319 0.000235334 16 6 -0.001316845 -0.000788625 0.001365814 17 1 -0.000005496 -0.000128627 -0.000207107 18 1 0.000310903 0.000055243 0.000183391 19 6 -0.000689158 -0.000695330 0.000214934 20 6 0.001511494 0.002466954 -0.002685101 21 8 -0.002282066 -0.000796038 0.002718849 22 8 0.001676202 0.002351000 -0.001637284 23 8 0.000023522 -0.002369558 0.001479869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972893 RMS 0.001282886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424450 RMS 0.000547677 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 18 29 30 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 --- -0.08674 0.00074 0.00466 0.00487 0.01116 Eigenvalues --- 0.01432 0.01570 0.01823 0.02034 0.02457 Eigenvalues --- 0.02790 0.03102 0.03229 0.03680 0.03734 Eigenvalues --- 0.04053 0.04450 0.05032 0.05196 0.05279 Eigenvalues --- 0.05861 0.06098 0.07210 0.07506 0.08423 Eigenvalues --- 0.08826 0.09429 0.09691 0.10472 0.10649 Eigenvalues --- 0.11259 0.13422 0.13711 0.13987 0.15009 Eigenvalues --- 0.16298 0.18046 0.22848 0.24085 0.25745 Eigenvalues --- 0.26139 0.28271 0.29003 0.29367 0.29474 Eigenvalues --- 0.29676 0.29689 0.29884 0.29970 0.30205 Eigenvalues --- 0.30330 0.31325 0.34097 0.34920 0.36015 Eigenvalues --- 0.37547 0.41663 0.42120 0.43141 0.53816 Eigenvalues --- 0.70519 0.74552 0.83234 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D6 R1 1 0.55768 0.43597 0.20101 -0.17359 -0.15878 D3 D34 D73 R7 D33 1 -0.13765 0.12990 0.12666 -0.12171 0.11378 RFO step: Lambda0=5.414974985D-05 Lambda=-2.02639031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02712602 RMS(Int)= 0.00078209 Iteration 2 RMS(Cart)= 0.00078507 RMS(Int)= 0.00035115 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00035115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58633 0.00128 0.00000 0.00917 0.00912 2.59545 R2 2.63945 -0.00080 0.00000 0.00351 0.00348 2.64293 R3 2.02685 -0.00024 0.00000 -0.00151 -0.00151 2.02534 R4 4.28495 -0.00163 0.00000 -0.04477 -0.04483 4.24012 R5 2.02996 -0.00021 0.00000 -0.00296 -0.00296 2.02700 R6 2.86639 -0.00027 0.00000 0.00119 0.00111 2.86750 R7 2.59524 -0.00104 0.00000 -0.02144 -0.02141 2.57384 R8 4.15412 0.00013 0.00000 0.14332 0.14329 4.29742 R9 2.03055 -0.00002 0.00000 -0.00145 -0.00145 2.02909 R10 2.87040 -0.00013 0.00000 -0.00231 -0.00210 2.86830 R11 2.02625 -0.00008 0.00000 -0.00255 -0.00255 2.02369 R12 2.01291 -0.00016 0.00000 -0.00068 -0.00068 2.01223 R13 2.59280 -0.00084 0.00000 -0.01336 -0.01347 2.57933 R14 2.79791 -0.00032 0.00000 0.00350 0.00298 2.80089 R15 2.01404 -0.00004 0.00000 -0.00231 -0.00231 2.01174 R16 2.80197 -0.00012 0.00000 -0.00831 -0.00777 2.79420 R17 2.04428 -0.00004 0.00000 -0.00017 -0.00017 2.04411 R18 2.05006 0.00007 0.00000 0.00045 0.00045 2.05050 R19 2.94487 0.00051 0.00000 0.00595 0.00612 2.95099 R20 2.04332 0.00004 0.00000 0.00112 0.00112 2.04444 R21 2.05090 0.00010 0.00000 -0.00064 -0.00064 2.05026 R22 2.63876 -0.00076 0.00000 0.00244 0.00213 2.64089 R23 2.25399 -0.00191 0.00000 -0.00693 -0.00693 2.24706 R24 2.63032 -0.00054 0.00000 -0.00182 -0.00155 2.62876 R25 2.25407 -0.00242 0.00000 -0.00951 -0.00951 2.24456 A1 2.07636 0.00012 0.00000 0.00568 0.00552 2.08188 A2 2.08968 0.00009 0.00000 0.00419 0.00369 2.09337 A3 2.08466 -0.00013 0.00000 0.00230 0.00179 2.08645 A4 1.68943 0.00010 0.00000 0.00993 0.01019 1.69962 A5 2.07575 0.00042 0.00000 0.00664 0.00662 2.08237 A6 2.10924 -0.00060 0.00000 -0.01449 -0.01461 2.09463 A7 1.73120 -0.00036 0.00000 -0.01766 -0.01768 1.71352 A8 1.62445 0.00029 0.00000 0.00527 0.00520 1.62965 A9 2.03506 0.00016 0.00000 0.00839 0.00853 2.04359 A10 1.71668 0.00011 0.00000 -0.02367 -0.02369 1.69300 A11 2.07097 0.00031 0.00000 0.02050 0.01919 2.09017 A12 2.09464 -0.00027 0.00000 0.00095 -0.00008 2.09456 A13 1.74038 -0.00029 0.00000 -0.03202 -0.03162 1.70876 A14 1.65488 -0.00042 0.00000 -0.02578 -0.02577 1.62911 A15 2.02662 0.00022 0.00000 0.01488 0.01357 2.04019 A16 2.07118 0.00037 0.00000 0.01154 0.01182 2.08300 A17 2.08693 0.00009 0.00000 -0.00342 -0.00362 2.08332 A18 2.09949 -0.00054 0.00000 -0.00542 -0.00559 2.09390 A19 1.56680 -0.00039 0.00000 -0.02188 -0.02182 1.54497 A20 1.86583 0.00023 0.00000 0.02159 0.02146 1.88729 A21 1.63957 0.00040 0.00000 0.02518 0.02526 1.66482 A22 2.21066 0.00030 0.00000 0.00316 0.00332 2.21399 A23 2.10981 -0.00005 0.00000 -0.00845 -0.00802 2.10179 A24 1.89101 -0.00033 0.00000 -0.00347 -0.00432 1.88669 A25 1.88812 0.00020 0.00000 -0.01622 -0.01632 1.87179 A26 1.57254 -0.00025 0.00000 -0.02599 -0.02550 1.54703 A27 1.67627 -0.00068 0.00000 -0.03932 -0.03908 1.63719 A28 2.19999 0.00049 0.00000 0.02337 0.02243 2.22242 A29 1.88489 0.00010 0.00000 0.00627 0.00514 1.89003 A30 2.09921 -0.00028 0.00000 0.00810 0.00644 2.10565 A31 1.93529 -0.00036 0.00000 -0.00840 -0.00855 1.92674 A32 1.85811 0.00012 0.00000 0.00739 0.00732 1.86543 A33 1.96302 0.00032 0.00000 0.00850 0.00880 1.97182 A34 1.86428 0.00005 0.00000 0.00030 0.00037 1.86465 A35 1.93863 -0.00015 0.00000 -0.00804 -0.00805 1.93058 A36 1.89966 0.00003 0.00000 0.00073 0.00048 1.90014 A37 1.96254 -0.00029 0.00000 0.00314 0.00305 1.96560 A38 1.93202 -0.00034 0.00000 -0.00792 -0.00790 1.92413 A39 1.86318 0.00053 0.00000 0.01159 0.01147 1.87465 A40 1.94175 0.00009 0.00000 -0.01256 -0.01261 1.92914 A41 1.89712 0.00015 0.00000 0.00609 0.00603 1.90315 A42 1.86236 -0.00010 0.00000 0.00098 0.00103 1.86340 A43 1.85216 0.00048 0.00000 0.00133 -0.00014 1.85202 A44 2.29601 -0.00009 0.00000 -0.01138 -0.01066 2.28535 A45 2.13454 -0.00039 0.00000 0.01032 0.01103 2.14557 A46 1.85481 0.00008 0.00000 0.00258 0.00218 1.85700 A47 2.28689 0.00057 0.00000 0.00469 0.00408 2.29097 A48 2.14140 -0.00064 0.00000 -0.00653 -0.00711 2.13429 A49 1.93658 -0.00039 0.00000 -0.00906 -0.01010 1.92648 D1 -1.13056 0.00025 0.00000 0.00254 0.00262 -1.12794 D2 -2.95370 0.00050 0.00000 0.01553 0.01546 -2.93824 D3 0.57474 0.00054 0.00000 0.01201 0.01193 0.58667 D4 1.73855 0.00054 0.00000 0.05281 0.05293 1.79148 D5 -0.08459 0.00079 0.00000 0.06580 0.06577 -0.01881 D6 -2.83933 0.00082 0.00000 0.06227 0.06224 -2.77709 D7 0.01361 -0.00015 0.00000 -0.03662 -0.03662 -0.02301 D8 2.91493 -0.00057 0.00000 -0.02490 -0.02495 2.88998 D9 -2.85630 -0.00047 0.00000 -0.08704 -0.08703 -2.94333 D10 0.04503 -0.00089 0.00000 -0.07532 -0.07536 -0.03033 D11 -3.05172 -0.00016 0.00000 0.00267 0.00271 -3.04901 D12 0.98830 -0.00039 0.00000 0.00260 0.00270 0.99100 D13 -0.94081 -0.00022 0.00000 -0.00658 -0.00643 -0.94725 D14 -0.94247 0.00022 0.00000 0.00800 0.00798 -0.93449 D15 3.09754 -0.00001 0.00000 0.00793 0.00798 3.10552 D16 1.16843 0.00015 0.00000 -0.00125 -0.00116 1.16727 D17 1.10963 0.00039 0.00000 0.01514 0.01520 1.12483 D18 -1.13354 0.00016 0.00000 0.01506 0.01520 -1.11835 D19 -3.06265 0.00032 0.00000 0.00588 0.00606 -3.05660 D20 -0.52903 -0.00037 0.00000 0.00651 0.00646 -0.52257 D21 -2.71285 -0.00001 0.00000 0.02680 0.02673 -2.68611 D22 1.54992 -0.00001 0.00000 0.02319 0.02316 1.57308 D23 1.21274 -0.00016 0.00000 0.01914 0.01917 1.23191 D24 -0.97108 0.00019 0.00000 0.03943 0.03945 -0.93164 D25 -2.99150 0.00019 0.00000 0.03582 0.03588 -2.95563 D26 2.99079 -0.00039 0.00000 0.00328 0.00326 2.99406 D27 0.80697 -0.00004 0.00000 0.02358 0.02353 0.83051 D28 -1.21345 -0.00004 0.00000 0.01997 0.01997 -1.19348 D29 1.14363 -0.00061 0.00000 -0.00184 -0.00177 1.14187 D30 -1.75591 -0.00028 0.00000 -0.01395 -0.01381 -1.76972 D31 2.99271 -0.00079 0.00000 -0.04776 -0.04815 2.94455 D32 0.09316 -0.00046 0.00000 -0.05987 -0.06020 0.03296 D33 -0.61110 -0.00012 0.00000 0.04298 0.04298 -0.56812 D34 2.77254 0.00022 0.00000 0.03087 0.03094 2.80347 D35 -0.98377 0.00043 0.00000 0.01789 0.01770 -0.96607 D36 3.05989 -0.00004 0.00000 0.00770 0.00767 3.06756 D37 0.95719 0.00031 0.00000 0.00528 0.00507 0.96226 D38 -3.09784 0.00015 0.00000 0.01198 0.01188 -3.08596 D39 0.94582 -0.00032 0.00000 0.00179 0.00186 0.94767 D40 -1.15688 0.00004 0.00000 -0.00063 -0.00074 -1.15762 D41 1.13359 0.00008 0.00000 0.00866 0.00856 1.14215 D42 -1.10593 -0.00040 0.00000 -0.00154 -0.00147 -1.10740 D43 3.07456 -0.00004 0.00000 -0.00395 -0.00406 3.07049 D44 2.77033 -0.00015 0.00000 -0.03572 -0.03575 2.73459 D45 -1.49134 -0.00021 0.00000 -0.03549 -0.03559 -1.52693 D46 0.58774 0.00009 0.00000 -0.02504 -0.02514 0.56260 D47 0.98063 0.00004 0.00000 0.00763 0.00753 0.98816 D48 3.00214 -0.00002 0.00000 0.00786 0.00769 3.00983 D49 -1.20196 0.00028 0.00000 0.01830 0.01814 -1.18382 D50 -0.82219 0.00054 0.00000 0.05436 0.05442 -0.76777 D51 1.19932 0.00048 0.00000 0.05459 0.05458 1.25390 D52 -3.00478 0.00078 0.00000 0.06504 0.06503 -2.93975 D53 -0.00312 -0.00033 0.00000 -0.01552 -0.01542 -0.01854 D54 1.81139 -0.00025 0.00000 -0.05174 -0.05217 1.75922 D55 -1.79901 0.00031 0.00000 0.03292 0.03299 -1.76602 D56 -1.79676 -0.00015 0.00000 -0.00577 -0.00570 -1.80246 D57 0.01776 -0.00007 0.00000 -0.04199 -0.04246 -0.02470 D58 2.69055 0.00050 0.00000 0.04266 0.04270 2.73325 D59 1.74505 0.00009 0.00000 0.01975 0.01978 1.76484 D60 -2.72362 0.00017 0.00000 -0.01647 -0.01697 -2.74059 D61 -0.05083 0.00073 0.00000 0.06819 0.06819 0.01735 D62 1.89955 -0.00095 0.00000 -0.06249 -0.06269 1.83686 D63 -1.20867 -0.00094 0.00000 -0.07234 -0.07243 -1.28110 D64 -2.77631 -0.00117 0.00000 -0.07370 -0.07392 -2.85023 D65 0.39866 -0.00116 0.00000 -0.08355 -0.08366 0.31500 D66 -0.00746 -0.00129 0.00000 -0.09439 -0.09444 -0.10190 D67 -3.11568 -0.00128 0.00000 -0.10425 -0.10418 3.06332 D68 -1.85257 0.00013 0.00000 0.01422 0.01415 -1.83842 D69 1.30311 -0.00095 0.00000 -0.04667 -0.04669 1.25642 D70 0.09110 0.00010 0.00000 -0.01712 -0.01722 0.07389 D71 -3.03641 -0.00097 0.00000 -0.07800 -0.07805 -3.11446 D72 2.79595 0.00086 0.00000 0.06664 0.06631 2.86226 D73 -0.33156 -0.00021 0.00000 0.00576 0.00547 -0.32609 D74 -0.03351 0.00031 0.00000 0.00415 0.00403 -0.02948 D75 2.14498 -0.00029 0.00000 -0.01366 -0.01369 2.13129 D76 -2.09251 -0.00027 0.00000 -0.01604 -0.01610 -2.10861 D77 -2.21427 0.00066 0.00000 0.01502 0.01490 -2.19936 D78 -0.03578 0.00006 0.00000 -0.00279 -0.00282 -0.03859 D79 2.00992 0.00008 0.00000 -0.00517 -0.00522 2.00469 D80 2.02114 0.00067 0.00000 0.01890 0.01883 2.03998 D81 -2.08355 0.00007 0.00000 0.00109 0.00112 -2.08244 D82 -0.03786 0.00009 0.00000 -0.00129 -0.00129 -0.03915 D83 0.06770 0.00136 0.00000 0.08413 0.08394 0.15163 D84 -3.10344 0.00136 0.00000 0.09237 0.09221 -3.01123 D85 -0.09784 -0.00091 0.00000 -0.04389 -0.04382 -0.14166 D86 3.03113 0.00006 0.00000 0.01079 0.01037 3.04150 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.138537 0.001800 NO RMS Displacement 0.027277 0.001200 NO Predicted change in Energy=-1.160793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630143 -1.922444 0.125146 2 6 0 -1.319713 -2.187692 0.439447 3 6 0 -2.176348 0.409625 0.308995 4 6 0 -3.059231 -0.593655 0.046253 5 1 0 -3.258120 -2.703972 -0.253718 6 1 0 -3.998594 -0.371811 -0.417638 7 6 0 -0.393854 -1.270170 -1.386877 8 1 0 0.551562 -1.630395 -1.054790 9 6 0 -0.794660 0.032667 -1.457455 10 1 0 -0.238914 0.895375 -1.174297 11 1 0 -2.438729 1.424707 0.077250 12 1 0 -0.941876 -3.184191 0.317814 13 6 0 -1.072936 0.201739 1.330317 14 1 0 -0.250895 0.878615 1.140172 15 1 0 -1.484235 0.470757 2.297714 16 6 0 -0.567184 -1.274509 1.389368 17 1 0 0.495097 -1.319949 1.189511 18 1 0 -0.713459 -1.658917 2.393337 19 6 0 -1.196196 -2.051977 -2.357362 20 6 0 -1.881793 0.130342 -2.454919 21 8 0 -2.148810 -1.169181 -2.873309 22 8 0 -1.134720 -3.195701 -2.676825 23 8 0 -2.500528 1.063928 -2.850366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373451 0.000000 3 C 2.382914 2.738047 0.000000 4 C 1.398578 2.391962 1.362016 0.000000 5 H 1.071764 2.122368 3.343855 2.140789 0.000000 6 H 2.138162 3.347898 2.111687 1.070893 2.452375 7 C 2.777168 2.243774 2.979090 3.100930 3.397625 8 H 3.405993 2.458657 3.669207 3.914709 4.038311 9 C 3.113853 2.967139 2.274095 2.789569 3.873862 10 H 3.917478 3.643844 2.487922 3.414841 4.787313 11 H 3.352962 3.799054 1.073750 2.111817 4.222195 12 H 2.116452 1.072643 3.799935 3.356756 2.433566 13 C 2.896461 2.562017 1.517838 2.495364 3.965773 14 H 3.812746 3.321991 2.148994 3.354250 4.880703 15 H 3.429369 3.247703 2.106599 2.946636 4.442452 16 C 2.504770 1.517416 2.567668 2.911669 3.461825 17 H 3.356039 2.146883 3.302023 3.803655 4.252654 18 H 2.981244 2.113015 3.280760 3.485144 3.817635 19 C 2.869813 2.802823 3.758942 3.372679 3.016943 20 C 3.380932 3.750544 2.793561 2.857690 3.843553 21 O 3.128869 3.563583 3.552527 3.111903 3.232400 22 O 3.421770 3.280466 4.795674 4.229602 3.259152 23 O 4.217689 4.773912 3.242649 3.383805 4.638276 6 7 8 9 10 6 H 0.000000 7 C 3.839351 0.000000 8 H 4.763813 1.064826 0.000000 9 C 3.392641 1.364921 2.177206 0.000000 10 H 4.038996 2.181463 2.649274 1.064565 0.000000 11 H 2.430138 3.686128 4.422330 2.645006 2.585681 12 H 4.218281 2.621026 2.555128 3.677149 4.400388 13 C 3.455978 3.163987 3.418252 2.806723 2.729435 14 H 4.246833 3.320195 3.428838 2.785494 2.314561 15 H 3.795400 4.218527 4.449561 3.843011 3.712948 16 C 3.981797 2.781654 2.711486 3.140836 3.374690 17 H 4.865712 2.725893 2.266375 3.240290 3.321751 18 H 4.511134 3.813567 3.672965 4.206739 4.413345 19 C 3.799858 1.482165 2.220153 2.305819 3.317064 20 C 2.980523 2.305669 3.313876 1.478625 2.219081 21 O 3.176133 2.302075 3.288121 2.298435 3.285839 22 O 4.613030 2.433211 2.815089 3.467688 4.449378 23 O 3.197455 3.468124 4.449575 2.431807 2.820020 11 12 13 14 15 11 H 0.000000 12 H 4.851842 0.000000 13 C 2.220634 3.536504 0.000000 14 H 2.492917 4.202394 1.081696 0.000000 15 H 2.598372 4.191992 1.085078 1.739936 0.000000 16 C 3.536961 2.221599 1.561595 2.190452 2.170721 17 H 4.168644 2.510008 2.189541 2.322202 2.890069 18 H 4.224872 2.585813 2.172850 2.867656 2.266881 19 C 4.422505 2.916017 4.323587 4.659904 5.302535 20 C 2.897834 4.422400 3.871351 4.018013 4.781366 21 O 3.939303 3.962351 4.550539 4.889129 5.465395 22 O 5.534757 3.000864 5.253913 5.652492 6.189597 23 O 2.950410 5.523882 4.501056 4.584712 5.280855 16 17 18 19 20 16 C 0.000000 17 H 1.081873 0.000000 18 H 1.084952 1.739168 0.000000 19 C 3.877898 3.997080 4.791312 0.000000 20 C 4.298877 4.586374 5.298306 2.289558 0.000000 21 O 4.547862 4.849690 5.480660 1.397499 1.391082 22 O 4.532879 4.596009 5.314669 1.189092 3.416127 23 O 5.213583 5.565721 6.172838 3.413678 1.187768 21 22 23 21 O 0.000000 22 O 2.274592 0.000000 23 O 2.260754 4.476604 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 0.827318 -0.702813 1.432656 2 6 0 1.257473 -1.378445 0.316924 3 6 0 1.277258 1.359512 0.326921 4 6 0 0.826420 0.695755 1.427494 5 1 0 0.310321 -1.228771 2.210320 6 1 0 0.284944 1.223352 2.185952 7 6 0 -0.362197 -0.693920 -1.076853 8 1 0 0.036574 -1.347440 -1.816954 9 6 0 -0.354188 0.670784 -1.099804 10 1 0 0.067764 1.301487 -1.846443 11 1 0 1.114074 2.417088 0.238362 12 1 0 1.085398 -2.434666 0.243770 13 6 0 2.389659 0.763455 -0.516353 14 1 0 2.355129 1.161346 -1.521618 15 1 0 3.326916 1.092880 -0.079979 16 6 0 2.365549 -0.797746 -0.541859 17 1 0 2.280229 -1.159364 -1.557931 18 1 0 3.306982 -1.172696 -0.154255 19 6 0 -1.483804 -1.133345 -0.213304 20 6 0 -1.451503 1.155877 -0.235560 21 8 0 -2.016417 0.028520 0.351848 22 8 0 -1.900165 -2.220214 0.030214 23 8 0 -1.823446 2.255708 0.015088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351358 0.8909271 0.6702843 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 823.7502838647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\SDATS_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.011274 -0.002085 0.023160 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) = -605.610067873 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 0.006466764 -0.005148903 0.003520073 2 6 -0.009910796 0.003135785 0.000638359 3 6 0.001833653 -0.000109226 0.002435585 4 6 -0.002901827 0.001036152 0.000858121 5 1 0.000500510 0.000197191 -0.002227290 6 1 -0.000754967 -0.000155261 -0.001069849 7 6 0.003230413 0.003568537 -0.005187700 8 1 -0.000349509 -0.000613883 0.000690711 9 6 0.003326980 -0.001363526 -0.002223873 10 1 -0.000271367 0.000031245 0.000851506 11 1 -0.000386066 -0.000150827 0.000256223 12 1 0.000216101 -0.000969889 0.000738308 13 6 0.000995142 0.000674452 -0.000841741 14 1 0.000002181 0.000335614 0.000707877 15 1 -0.000143344 -0.000057678 -0.000128587 16 6 0.001957550 0.000853434 -0.002199319 17 1 0.000345852 -0.000290061 0.001114051 18 1 -0.000742528 -0.000082405 -0.000419718 19 6 -0.002673334 0.003108862 0.004155501 20 6 -0.001916692 -0.003719227 0.006201067 21 8 0.003813042 -0.004554763 -0.000545792 22 8 -0.000349351 -0.003317870 -0.002711989 23 8 -0.002288408 0.007592246 -0.004611526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910796 RMS 0.002771099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008694918 RMS 0.001170254 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 18 29 30 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09164 0.00098 0.00371 0.00804 0.01264 Eigenvalues --- 0.01471 0.01811 0.01829 0.02217 0.02437 Eigenvalues --- 0.02779 0.03123 0.03263 0.03688 0.03747 Eigenvalues --- 0.04084 0.04485 0.04996 0.05184 0.05252 Eigenvalues --- 0.05848 0.06107 0.07100 0.07489 0.08436 Eigenvalues --- 0.08812 0.09387 0.09683 0.10465 0.10726 Eigenvalues --- 0.11195 0.13443 0.13711 0.13965 0.14904 Eigenvalues --- 0.16280 0.18090 0.22824 0.23810 0.25567 Eigenvalues --- 0.26103 0.28268 0.29003 0.29364 0.29473 Eigenvalues --- 0.29667 0.29689 0.29880 0.29966 0.30198 Eigenvalues --- 0.30329 0.31260 0.34076 0.35032 0.35995 Eigenvalues --- 0.37550 0.41208 0.41732 0.42930 0.53676 Eigenvalues --- 0.70556 0.74463 0.83482 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 -0.55147 -0.50248 -0.19813 0.16449 -0.15141 D46 D3 D6 D34 R7 1 0.13998 0.13882 0.13726 -0.13206 0.12676 RFO step: Lambda0=3.854285638D-04 Lambda=-9.74146231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01269580 RMS(Int)= 0.00017365 Iteration 2 RMS(Cart)= 0.00017482 RMS(Int)= 0.00006906 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59545 -0.00625 0.00000 -0.00452 -0.00447 2.59097 R2 2.64293 0.00219 0.00000 -0.00351 -0.00347 2.63946 R3 2.02534 0.00035 0.00000 0.00009 0.00009 2.02543 R4 4.24012 0.00251 0.00000 -0.02087 -0.02087 4.21925 R5 2.02700 0.00089 0.00000 0.00241 0.00241 2.02941 R6 2.86750 0.00057 0.00000 0.00085 0.00083 2.86833 R7 2.57384 0.00227 0.00000 0.01715 0.01715 2.59099 R8 4.29742 0.00158 0.00000 -0.07679 -0.07683 4.22058 R9 2.02909 -0.00010 0.00000 0.00033 0.00033 2.02942 R10 2.86830 -0.00044 0.00000 -0.00073 -0.00068 2.86762 R11 2.02369 0.00109 0.00000 0.00248 0.00248 2.02617 R12 2.01223 0.00011 0.00000 -0.00014 -0.00014 2.01209 R13 2.57933 -0.00063 0.00000 0.00898 0.00893 2.58826 R14 2.80089 0.00020 0.00000 -0.00320 -0.00323 2.79766 R15 2.01174 0.00011 0.00000 0.00107 0.00107 2.01280 R16 2.79420 0.00145 0.00000 0.00320 0.00325 2.79745 R17 2.04411 0.00009 0.00000 -0.00005 -0.00005 2.04406 R18 2.05050 -0.00007 0.00000 -0.00014 -0.00014 2.05036 R19 2.95099 -0.00040 0.00000 -0.00235 -0.00231 2.94867 R20 2.04444 0.00015 0.00000 -0.00040 -0.00040 2.04405 R21 2.05026 -0.00026 0.00000 -0.00011 -0.00011 2.05015 R22 2.64089 -0.00254 0.00000 -0.00741 -0.00746 2.63343 R23 2.24706 0.00390 0.00000 0.00480 0.00480 2.25186 R24 2.62876 0.00283 0.00000 0.00661 0.00661 2.63537 R25 2.24456 0.00869 0.00000 0.00731 0.00731 2.25187 A1 2.08188 0.00030 0.00000 -0.00545 -0.00551 2.07637 A2 2.09337 -0.00018 0.00000 0.00128 0.00107 2.09444 A3 2.08645 -0.00020 0.00000 -0.00188 -0.00203 2.08442 A4 1.69962 0.00056 0.00000 0.00834 0.00840 1.70801 A5 2.08237 -0.00080 0.00000 -0.00204 -0.00209 2.08028 A6 2.09463 0.00135 0.00000 0.00285 0.00270 2.09733 A7 1.71352 0.00000 0.00000 0.00287 0.00286 1.71638 A8 1.62965 -0.00050 0.00000 0.00720 0.00717 1.63682 A9 2.04359 -0.00056 0.00000 -0.00774 -0.00773 2.03586 A10 1.69300 -0.00036 0.00000 0.01582 0.01582 1.70882 A11 2.09017 -0.00016 0.00000 -0.00864 -0.00880 2.08137 A12 2.09456 0.00040 0.00000 -0.00027 -0.00058 2.09398 A13 1.70876 -0.00006 0.00000 0.00528 0.00531 1.71407 A14 1.62911 0.00044 0.00000 0.01277 0.01278 1.64190 A15 2.04019 -0.00024 0.00000 -0.00332 -0.00350 2.03669 A16 2.08300 -0.00117 0.00000 -0.00876 -0.00880 2.07421 A17 2.08332 0.00027 0.00000 0.00273 0.00264 2.08596 A18 2.09390 0.00081 0.00000 0.00190 0.00184 2.09574 A19 1.54497 0.00040 0.00000 0.00820 0.00824 1.55321 A20 1.88729 -0.00037 0.00000 -0.00973 -0.00976 1.87753 A21 1.66482 -0.00102 0.00000 -0.01433 -0.01436 1.65046 A22 2.21399 -0.00009 0.00000 0.00332 0.00330 2.21729 A23 2.10179 -0.00032 0.00000 0.00045 0.00044 2.10223 A24 1.88669 0.00075 0.00000 0.00211 0.00203 1.88872 A25 1.87179 -0.00020 0.00000 0.00764 0.00760 1.87939 A26 1.54703 -0.00008 0.00000 0.01136 0.01143 1.55846 A27 1.63719 -0.00001 0.00000 0.00724 0.00725 1.64444 A28 2.22242 -0.00005 0.00000 -0.00620 -0.00637 2.21604 A29 1.89003 0.00012 0.00000 -0.00258 -0.00260 1.88742 A30 2.10565 0.00004 0.00000 -0.00143 -0.00163 2.10402 A31 1.92674 0.00058 0.00000 0.00442 0.00437 1.93111 A32 1.86543 0.00004 0.00000 -0.00127 -0.00125 1.86418 A33 1.97182 -0.00093 0.00000 -0.00782 -0.00781 1.96401 A34 1.86465 -0.00030 0.00000 -0.00072 -0.00071 1.86394 A35 1.93058 0.00052 0.00000 0.00683 0.00688 1.93747 A36 1.90014 0.00009 0.00000 -0.00148 -0.00157 1.89858 A37 1.96560 0.00040 0.00000 -0.00243 -0.00253 1.96307 A38 1.92413 0.00050 0.00000 0.00496 0.00501 1.92914 A39 1.87465 -0.00080 0.00000 -0.00703 -0.00709 1.86756 A40 1.92914 -0.00002 0.00000 0.00832 0.00830 1.93744 A41 1.90315 -0.00011 0.00000 -0.00407 -0.00406 1.89909 A42 1.86340 -0.00003 0.00000 -0.00025 -0.00023 1.86316 A43 1.85202 -0.00019 0.00000 0.00029 0.00025 1.85228 A44 2.28535 0.00183 0.00000 0.00622 0.00620 2.29154 A45 2.14557 -0.00162 0.00000 -0.00622 -0.00624 2.13933 A46 1.85700 -0.00179 0.00000 -0.00440 -0.00448 1.85252 A47 2.29097 0.00026 0.00000 0.00195 0.00171 2.29268 A48 2.13429 0.00161 0.00000 0.00389 0.00365 2.13794 A49 1.92648 0.00130 0.00000 0.00523 0.00525 1.93174 D1 -1.12794 -0.00053 0.00000 -0.00092 -0.00103 -1.12897 D2 -2.93824 -0.00066 0.00000 -0.00884 -0.00894 -2.94718 D3 0.58667 -0.00049 0.00000 0.01318 0.01311 0.59979 D4 1.79148 -0.00095 0.00000 -0.03197 -0.03204 1.75944 D5 -0.01881 -0.00108 0.00000 -0.03989 -0.03996 -0.05878 D6 -2.77709 -0.00091 0.00000 -0.01787 -0.01791 -2.79500 D7 -0.02301 0.00024 0.00000 0.01715 0.01710 -0.00591 D8 2.88998 -0.00007 0.00000 -0.00284 -0.00285 2.88714 D9 -2.94333 0.00066 0.00000 0.04767 0.04754 -2.89579 D10 -0.03033 0.00035 0.00000 0.02768 0.02759 -0.00274 D11 -3.04901 0.00091 0.00000 0.00187 0.00186 -3.04715 D12 0.99100 0.00092 0.00000 -0.00276 -0.00270 0.98830 D13 -0.94725 0.00060 0.00000 0.00273 0.00266 -0.94459 D14 -0.93449 0.00021 0.00000 0.00249 0.00249 -0.93200 D15 3.10552 0.00023 0.00000 -0.00213 -0.00208 3.10344 D16 1.16727 -0.00009 0.00000 0.00335 0.00329 1.17056 D17 1.12483 -0.00046 0.00000 -0.00359 -0.00357 1.12125 D18 -1.11835 -0.00044 0.00000 -0.00822 -0.00814 -1.12648 D19 -3.05660 -0.00076 0.00000 -0.00273 -0.00277 -3.05937 D20 -0.52257 -0.00006 0.00000 -0.02790 -0.02797 -0.55053 D21 -2.68611 -0.00070 0.00000 -0.04071 -0.04076 -2.72688 D22 1.57308 -0.00047 0.00000 -0.03908 -0.03912 1.53396 D23 1.23191 0.00052 0.00000 -0.01338 -0.01336 1.21855 D24 -0.93164 -0.00012 0.00000 -0.02619 -0.02615 -0.95779 D25 -2.95563 0.00011 0.00000 -0.02456 -0.02451 -2.98014 D26 2.99406 0.00017 0.00000 -0.00752 -0.00759 2.98647 D27 0.83051 -0.00047 0.00000 -0.02032 -0.02038 0.81013 D28 -1.19348 -0.00025 0.00000 -0.01869 -0.01874 -1.21222 D29 1.14187 0.00036 0.00000 -0.00883 -0.00877 1.13310 D30 -1.76972 0.00074 0.00000 0.01118 0.01120 -1.75852 D31 2.94455 0.00002 0.00000 0.00491 0.00483 2.94938 D32 0.03296 0.00040 0.00000 0.02492 0.02480 0.05776 D33 -0.56812 -0.00002 0.00000 -0.03325 -0.03322 -0.60135 D34 2.80347 0.00037 0.00000 -0.01324 -0.01325 2.79022 D35 -0.96607 -0.00016 0.00000 -0.00795 -0.00800 -0.97407 D36 3.06756 -0.00003 0.00000 -0.00731 -0.00736 3.06020 D37 0.96226 -0.00007 0.00000 -0.00669 -0.00668 0.95558 D38 -3.08596 0.00011 0.00000 -0.00398 -0.00402 -3.08998 D39 0.94767 0.00024 0.00000 -0.00335 -0.00338 0.94429 D40 -1.15762 0.00020 0.00000 -0.00272 -0.00270 -1.16033 D41 1.14215 0.00028 0.00000 -0.00373 -0.00371 1.13844 D42 -1.10740 0.00040 0.00000 -0.00309 -0.00307 -1.11047 D43 3.07049 0.00037 0.00000 -0.00246 -0.00240 3.06810 D44 2.73459 0.00007 0.00000 0.02368 0.02366 2.75825 D45 -1.52693 0.00004 0.00000 0.02441 0.02438 -1.50256 D46 0.56260 -0.00038 0.00000 0.01711 0.01706 0.57966 D47 0.98816 0.00017 0.00000 -0.00235 -0.00239 0.98578 D48 3.00983 0.00014 0.00000 -0.00162 -0.00167 3.00816 D49 -1.18382 -0.00028 0.00000 -0.00892 -0.00899 -1.19281 D50 -0.76777 0.00004 0.00000 -0.01454 -0.01456 -0.78233 D51 1.25390 0.00001 0.00000 -0.01381 -0.01385 1.24005 D52 -2.93975 -0.00040 0.00000 -0.02111 -0.02117 -2.96092 D53 -0.01854 0.00066 0.00000 0.00967 0.00968 -0.00886 D54 1.75922 0.00036 0.00000 0.02845 0.02838 1.78760 D55 -1.76602 0.00070 0.00000 -0.00044 -0.00043 -1.76645 D56 -1.80246 0.00047 0.00000 0.00514 0.00516 -1.79729 D57 -0.02470 0.00018 0.00000 0.02392 0.02386 -0.00083 D58 2.73325 0.00051 0.00000 -0.00498 -0.00495 2.72830 D59 1.76484 -0.00034 0.00000 -0.00957 -0.00958 1.75525 D60 -2.74059 -0.00064 0.00000 0.00921 0.00911 -2.73148 D61 0.01735 -0.00030 0.00000 -0.01969 -0.01970 -0.00234 D62 1.83686 0.00020 0.00000 0.00159 0.00157 1.83843 D63 -1.28110 -0.00075 0.00000 -0.01271 -0.01274 -1.29385 D64 -2.85023 0.00002 0.00000 0.00274 0.00273 -2.84749 D65 0.31500 -0.00092 0.00000 -0.01155 -0.01158 0.30342 D66 -0.10190 0.00082 0.00000 0.01712 0.01712 -0.08478 D67 3.06332 -0.00013 0.00000 0.00283 0.00281 3.06613 D68 -1.83842 -0.00034 0.00000 0.00432 0.00433 -1.83409 D69 1.25642 0.00145 0.00000 0.04059 0.04061 1.29703 D70 0.07389 -0.00053 0.00000 0.01472 0.01468 0.08857 D71 -3.11446 0.00126 0.00000 0.05100 0.05096 -3.06349 D72 2.86226 -0.00025 0.00000 -0.01310 -0.01315 2.84911 D73 -0.32609 0.00154 0.00000 0.02318 0.02313 -0.30296 D74 -0.02948 -0.00029 0.00000 0.01010 0.01001 -0.01947 D75 2.13129 0.00065 0.00000 0.02106 0.02101 2.15230 D76 -2.10861 0.00053 0.00000 0.02315 0.02310 -2.08551 D77 -2.19936 -0.00077 0.00000 0.00485 0.00480 -2.19457 D78 -0.03859 0.00017 0.00000 0.01581 0.01579 -0.02280 D79 2.00469 0.00005 0.00000 0.01790 0.01788 2.02258 D80 2.03998 -0.00076 0.00000 0.00267 0.00262 2.04260 D81 -2.08244 0.00018 0.00000 0.01363 0.01362 -2.06881 D82 -0.03915 0.00006 0.00000 0.01572 0.01571 -0.02344 D83 0.15163 -0.00108 0.00000 -0.00723 -0.00722 0.14441 D84 -3.01123 -0.00017 0.00000 0.00583 0.00574 -3.00549 D85 -0.14166 0.00097 0.00000 -0.00416 -0.00419 -0.14585 D86 3.04150 -0.00059 0.00000 -0.03638 -0.03644 3.00506 Item Value Threshold Converged? Maximum Force 0.008695 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.057128 0.001800 NO RMS Displacement 0.012686 0.001200 NO Predicted change in Energy=-3.100959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627681 -1.925391 0.122451 2 6 0 -1.316065 -2.181152 0.429245 3 6 0 -2.157809 0.404265 0.296851 4 6 0 -3.059401 -0.598975 0.050814 5 1 0 -3.244841 -2.702659 -0.282202 6 1 0 -4.001056 -0.374096 -0.409988 7 6 0 -0.393479 -1.263317 -1.385002 8 1 0 0.555770 -1.618901 -1.059138 9 6 0 -0.809670 0.040131 -1.446181 10 1 0 -0.249238 0.904831 -1.176532 11 1 0 -2.427829 1.419182 0.072463 12 1 0 -0.935133 -3.178169 0.310297 13 6 0 -1.060780 0.202278 1.325673 14 1 0 -0.236653 0.878397 1.142147 15 1 0 -1.480188 0.473378 2.288918 16 6 0 -0.567239 -1.276545 1.390925 17 1 0 0.498633 -1.337632 1.217196 18 1 0 -0.743690 -1.660437 2.390169 19 6 0 -1.202629 -2.052830 -2.340877 20 6 0 -1.897622 0.130153 -2.446023 21 8 0 -2.157004 -1.177462 -2.855548 22 8 0 -1.140934 -3.197752 -2.665437 23 8 0 -2.499741 1.065895 -2.872453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371085 0.000000 3 C 2.382959 2.722213 0.000000 4 C 1.396744 2.384473 1.371092 0.000000 5 H 1.071810 2.120921 3.342143 2.137937 0.000000 6 H 2.139198 3.343493 2.122034 1.072205 2.451611 7 C 2.775322 2.232728 2.953358 3.100009 3.379074 8 H 3.409465 2.456659 3.646288 3.916848 4.027755 9 C 3.103071 2.950891 2.233436 2.776822 3.848092 10 H 3.918483 3.638671 2.462532 3.415381 4.773620 11 H 3.350911 3.784933 1.073925 2.114784 4.216974 12 H 2.114109 1.073918 3.785361 3.351430 2.431443 13 C 2.903428 2.559197 1.517480 2.502350 3.974172 14 H 3.823353 3.321776 2.151783 3.367721 4.888960 15 H 3.429929 3.245281 2.105297 2.941592 4.451053 16 C 2.505085 1.517855 2.559695 2.909617 3.464493 17 H 3.364189 2.150702 3.307253 3.816499 4.257357 18 H 2.960096 2.108075 3.262623 3.458583 3.805725 19 C 2.848683 2.775411 3.729248 3.358791 2.971709 20 C 3.369764 3.734636 2.768789 2.848781 3.810768 21 O 3.106351 3.536162 3.526965 3.097726 3.183038 22 O 3.406118 3.262085 4.773229 4.220447 3.217352 23 O 4.234809 4.779708 3.255635 3.410352 4.633204 6 7 8 9 10 6 H 0.000000 7 C 3.841351 0.000000 8 H 4.768186 1.064754 0.000000 9 C 3.380862 1.369648 2.183258 0.000000 10 H 4.037249 2.182919 2.651611 1.065129 0.000000 11 H 2.433854 3.668594 4.405942 2.612757 2.563358 12 H 4.216814 2.614208 2.555281 3.668571 4.399091 13 C 3.462650 3.152938 3.408409 2.787925 2.722721 14 H 4.260117 3.316326 3.422000 2.780375 2.318864 15 H 3.789074 4.206511 4.442098 3.819458 3.702800 16 C 3.981056 2.781392 2.716830 3.137130 3.383987 17 H 4.880915 2.751876 2.294357 3.271615 3.364206 18 H 4.483970 3.812121 3.686196 4.196888 4.421135 19 C 3.791790 1.480456 2.218809 2.309845 3.318496 20 C 2.970546 2.308673 3.316891 1.480347 2.220113 21 O 3.166495 2.297803 3.283459 2.298730 3.285515 22 O 4.608729 2.437260 2.819888 3.475659 4.454565 23 O 3.223547 3.474777 4.453356 2.437781 2.822561 11 12 13 14 15 11 H 0.000000 12 H 4.839457 0.000000 13 C 2.218155 3.531883 0.000000 14 H 2.497584 4.199473 1.081668 0.000000 15 H 2.589448 4.188773 1.085006 1.739397 0.000000 16 C 3.530876 2.217944 1.560371 2.194300 2.168432 17 H 4.180264 2.503143 2.194278 2.336035 2.888611 18 H 4.206202 2.581865 2.168733 2.874078 2.259612 19 C 4.402294 2.892519 4.306880 4.653672 5.281455 20 C 2.878452 4.412333 3.864091 4.024134 4.765681 21 O 3.922901 3.939337 4.537400 4.888341 5.445079 22 O 5.519807 2.982906 5.243623 5.650700 6.175591 23 O 2.966903 5.530820 4.521139 4.612346 5.294366 16 17 18 19 20 16 C 0.000000 17 H 1.081663 0.000000 18 H 1.084894 1.738803 0.000000 19 C 3.864283 4.008201 4.769422 0.000000 20 C 4.297778 4.616882 5.284555 2.293357 0.000000 21 O 4.535384 4.864700 5.454197 1.393553 1.394577 22 O 4.524847 4.606849 5.299084 1.191634 3.419893 23 O 5.234308 5.611809 6.181568 3.419286 1.191638 21 22 23 21 O 0.000000 22 O 2.269386 0.000000 23 O 2.269449 4.479720 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 0.822029 -0.705790 1.430596 2 6 0 1.257863 -1.362945 0.308960 3 6 0 1.251694 1.359231 0.321736 4 6 0 0.815205 0.690925 1.436517 5 1 0 0.281705 -1.238270 2.187756 6 1 0 0.267919 1.213288 2.196280 7 6 0 -0.348717 -0.685360 -1.085621 8 1 0 0.054654 -1.328032 -1.832592 9 6 0 -0.345356 0.684284 -1.086139 10 1 0 0.062307 1.323567 -1.834222 11 1 0 1.085825 2.417548 0.245783 12 1 0 1.098701 -2.421856 0.227257 13 6 0 2.381179 0.784611 -0.513022 14 1 0 2.355263 1.185509 -1.517320 15 1 0 3.308155 1.124923 -0.063419 16 6 0 2.375768 -0.775620 -0.533193 17 1 0 2.324159 -1.150135 -1.546638 18 1 0 3.310237 -1.134110 -0.114567 19 6 0 -1.458014 -1.145094 -0.219680 20 6 0 -1.454802 1.148258 -0.222841 21 8 0 -2.003744 0.002516 0.352298 22 8 0 -1.870992 -2.237829 0.015630 23 8 0 -1.866517 2.241886 0.010548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365570 0.8944939 0.6721925 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 824.5765877010 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002407 0.001699 -0.004994 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610357743 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000462876 0.000006016 0.000003607 2 6 -0.001010112 0.000470773 0.000270330 3 6 -0.000762768 -0.000792261 0.000082651 4 6 0.000633513 0.000567612 0.000323330 5 1 -0.000106583 -0.000269601 -0.000183953 6 1 0.000058792 -0.000047232 -0.000052898 7 6 0.000115032 0.000063078 0.000213445 8 1 0.000258140 0.000071271 -0.000002393 9 6 0.000333550 -0.000210357 -0.000085887 10 1 -0.000028909 -0.000026377 -0.000031090 11 1 -0.000118844 0.000019309 0.000099254 12 1 -0.000012344 -0.000078312 0.000090842 13 6 0.000223243 0.000033377 -0.000207296 14 1 0.000027472 0.000032431 0.000040253 15 1 0.000008499 0.000033411 -0.000047019 16 6 0.000344777 0.000057823 -0.000416136 17 1 0.000095525 -0.000022767 0.000241200 18 1 -0.000167011 -0.000063729 -0.000064418 19 6 0.000189679 0.000056362 -0.000006705 20 6 -0.000272517 -0.000038974 -0.000194965 21 8 -0.000094098 0.000238808 0.000061371 22 8 -0.000108406 -0.000255205 -0.000103653 23 8 -0.000069504 0.000154544 -0.000029870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010112 RMS 0.000265908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741919 RMS 0.000113219 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 18 29 30 34 36 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 --- -0.08372 -0.00115 0.00379 0.00923 0.01276 Eigenvalues --- 0.01493 0.01823 0.01837 0.02185 0.02436 Eigenvalues --- 0.02775 0.03109 0.03254 0.03689 0.03749 Eigenvalues --- 0.04052 0.04514 0.05002 0.05187 0.05246 Eigenvalues --- 0.05846 0.06109 0.07196 0.07548 0.08441 Eigenvalues --- 0.08821 0.09285 0.09684 0.10471 0.10691 Eigenvalues --- 0.11225 0.13421 0.13699 0.13963 0.14947 Eigenvalues --- 0.16296 0.18079 0.22839 0.23892 0.25656 Eigenvalues --- 0.26138 0.28267 0.28999 0.29366 0.29475 Eigenvalues --- 0.29670 0.29693 0.29881 0.29971 0.30200 Eigenvalues --- 0.30344 0.31306 0.34103 0.35542 0.36017 Eigenvalues --- 0.37545 0.41298 0.41827 0.43006 0.53695 Eigenvalues --- 0.70548 0.74464 0.83619 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 0.55342 0.48521 0.19616 -0.16185 0.14558 D34 D6 D3 D46 D20 1 0.13993 -0.13987 -0.13741 -0.12779 0.12764 RFO step: Lambda0=3.776988172D-06 Lambda=-1.17985415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06726288 RMS(Int)= 0.00253103 Iteration 2 RMS(Cart)= 0.00325260 RMS(Int)= 0.00066497 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00066496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59097 -0.00052 0.00000 0.00260 0.00265 2.59363 R2 2.63946 -0.00003 0.00000 -0.00219 -0.00224 2.63723 R3 2.02543 0.00033 0.00000 0.00341 0.00341 2.02884 R4 4.21925 0.00015 0.00000 0.01974 0.01965 4.23890 R5 2.02941 0.00006 0.00000 -0.00174 -0.00174 2.02767 R6 2.86833 -0.00007 0.00000 -0.00335 -0.00307 2.86526 R7 2.59099 -0.00074 0.00000 -0.01772 -0.01781 2.57318 R8 4.22058 0.00013 0.00000 -0.03914 -0.03924 4.18134 R9 2.02942 0.00003 0.00000 0.00240 0.00240 2.03182 R10 2.86762 -0.00001 0.00000 0.00386 0.00385 2.87147 R11 2.02617 -0.00004 0.00000 -0.00426 -0.00426 2.02191 R12 2.01209 0.00021 0.00000 0.00296 0.00296 2.01505 R13 2.58826 -0.00006 0.00000 -0.00100 -0.00166 2.58660 R14 2.79766 0.00020 0.00000 -0.00115 -0.00123 2.79643 R15 2.01280 -0.00004 0.00000 -0.00135 -0.00135 2.01145 R16 2.79745 0.00028 0.00000 0.00682 0.00668 2.80413 R17 2.04406 0.00003 0.00000 -0.00006 -0.00006 2.04400 R18 2.05036 -0.00004 0.00000 -0.00064 -0.00064 2.04973 R19 2.94867 -0.00011 0.00000 0.00193 0.00230 2.95097 R20 2.04405 0.00006 0.00000 0.00044 0.00044 2.04449 R21 2.05015 -0.00001 0.00000 0.00117 0.00117 2.05132 R22 2.63343 0.00022 0.00000 0.00813 0.00842 2.64185 R23 2.25186 0.00027 0.00000 0.00076 0.00076 2.25262 R24 2.63537 -0.00015 0.00000 -0.01088 -0.01060 2.62477 R25 2.25187 0.00017 0.00000 -0.00337 -0.00337 2.24850 A1 2.07637 -0.00010 0.00000 -0.00662 -0.00741 2.06895 A2 2.09444 -0.00002 0.00000 0.00014 0.00049 2.09493 A3 2.08442 0.00014 0.00000 0.01007 0.01040 2.09482 A4 1.70801 0.00002 0.00000 0.00449 0.00482 1.71283 A5 2.08028 -0.00006 0.00000 -0.00014 -0.00012 2.08016 A6 2.09733 0.00016 0.00000 -0.00843 -0.00939 2.08794 A7 1.71638 0.00001 0.00000 -0.00156 -0.00124 1.71515 A8 1.63682 -0.00004 0.00000 0.00472 0.00398 1.64080 A9 2.03586 -0.00010 0.00000 0.00551 0.00645 2.04231 A10 1.70882 0.00001 0.00000 0.00674 0.00731 1.71613 A11 2.08137 -0.00003 0.00000 -0.00642 -0.00656 2.07481 A12 2.09398 0.00009 0.00000 0.02149 0.02056 2.11454 A13 1.71407 0.00001 0.00000 0.02141 0.02165 1.73572 A14 1.64190 -0.00004 0.00000 -0.02795 -0.02895 1.61295 A15 2.03669 -0.00006 0.00000 -0.01516 -0.01394 2.02274 A16 2.07421 0.00013 0.00000 0.00656 0.00561 2.07982 A17 2.08596 -0.00009 0.00000 -0.00264 -0.00222 2.08374 A18 2.09574 -0.00004 0.00000 -0.00682 -0.00641 2.08933 A19 1.55321 0.00011 0.00000 0.02344 0.02401 1.57722 A20 1.87753 -0.00008 0.00000 0.00147 0.00006 1.87759 A21 1.65046 0.00000 0.00000 -0.03264 -0.03184 1.61862 A22 2.21729 0.00000 0.00000 -0.00895 -0.00940 2.20789 A23 2.10223 0.00007 0.00000 0.01129 0.01160 2.11383 A24 1.88872 -0.00008 0.00000 -0.00053 -0.00034 1.88838 A25 1.87939 -0.00007 0.00000 -0.00169 -0.00314 1.87625 A26 1.55846 0.00006 0.00000 -0.01054 -0.00990 1.54857 A27 1.64444 -0.00007 0.00000 0.03059 0.03121 1.67565 A28 2.21604 0.00000 0.00000 -0.00057 -0.00106 2.21499 A29 1.88742 0.00012 0.00000 0.00048 0.00080 1.88823 A30 2.10402 -0.00009 0.00000 -0.00626 -0.00615 2.09787 A31 1.93111 0.00009 0.00000 -0.00161 -0.00057 1.93054 A32 1.86418 -0.00006 0.00000 0.00447 0.00569 1.86987 A33 1.96401 -0.00008 0.00000 -0.00256 -0.00625 1.95777 A34 1.86394 -0.00003 0.00000 -0.00383 -0.00440 1.85954 A35 1.93747 0.00007 0.00000 0.00589 0.00702 1.94449 A36 1.89858 -0.00001 0.00000 -0.00255 -0.00151 1.89706 A37 1.96307 -0.00009 0.00000 -0.00046 -0.00395 1.95912 A38 1.92914 0.00014 0.00000 0.01084 0.01214 1.94128 A39 1.86756 -0.00009 0.00000 -0.01419 -0.01343 1.85414 A40 1.93744 0.00007 0.00000 0.00541 0.00634 1.94378 A41 1.89909 0.00000 0.00000 -0.00290 -0.00195 1.89714 A42 1.86316 -0.00003 0.00000 0.00030 -0.00016 1.86300 A43 1.85228 -0.00003 0.00000 -0.00266 -0.00300 1.84927 A44 2.29154 0.00014 0.00000 0.00416 0.00429 2.29583 A45 2.13933 -0.00011 0.00000 -0.00162 -0.00150 2.13783 A46 1.85252 -0.00009 0.00000 -0.00155 -0.00193 1.85059 A47 2.29268 0.00000 0.00000 0.00067 0.00086 2.29354 A48 2.13794 0.00009 0.00000 0.00089 0.00108 2.13902 A49 1.93174 0.00008 0.00000 0.00193 0.00205 1.93379 D1 -1.12897 -0.00010 0.00000 -0.00730 -0.00673 -1.13570 D2 -2.94718 -0.00011 0.00000 -0.00816 -0.00819 -2.95536 D3 0.59979 -0.00011 0.00000 -0.00095 -0.00134 0.59845 D4 1.75944 -0.00004 0.00000 0.01016 0.01067 1.77011 D5 -0.05878 -0.00004 0.00000 0.00929 0.00922 -0.04956 D6 -2.79500 -0.00004 0.00000 0.01650 0.01606 -2.77893 D7 -0.00591 0.00005 0.00000 0.04739 0.04752 0.04161 D8 2.88714 0.00005 0.00000 0.03344 0.03346 2.92059 D9 -2.89579 0.00001 0.00000 0.03148 0.03157 -2.86421 D10 -0.00274 0.00001 0.00000 0.01753 0.01751 0.01477 D11 -3.04715 0.00002 0.00000 -0.06834 -0.06837 -3.11552 D12 0.98830 0.00000 0.00000 -0.06826 -0.06790 0.92040 D13 -0.94459 0.00010 0.00000 -0.05595 -0.05603 -1.00062 D14 -0.93200 -0.00003 0.00000 -0.06773 -0.06757 -0.99957 D15 3.10344 -0.00006 0.00000 -0.06765 -0.06710 3.03634 D16 1.17056 0.00005 0.00000 -0.05535 -0.05524 1.11532 D17 1.12125 -0.00014 0.00000 -0.06139 -0.06036 1.06089 D18 -1.12648 -0.00016 0.00000 -0.06131 -0.05989 -1.18638 D19 -3.05937 -0.00006 0.00000 -0.04900 -0.04803 -3.10740 D20 -0.55053 0.00009 0.00000 -0.10478 -0.10479 -0.65532 D21 -2.72688 -0.00004 0.00000 -0.11981 -0.11952 -2.84640 D22 1.53396 -0.00002 0.00000 -0.11782 -0.11797 1.41599 D23 1.21855 0.00012 0.00000 -0.09822 -0.09852 1.12003 D24 -0.95779 -0.00001 0.00000 -0.11325 -0.11326 -1.07105 D25 -2.98014 0.00000 0.00000 -0.11125 -0.11170 -3.09184 D26 2.98647 0.00009 0.00000 -0.09658 -0.09671 2.88976 D27 0.81013 -0.00005 0.00000 -0.11161 -0.11145 0.69868 D28 -1.21222 -0.00003 0.00000 -0.10961 -0.10989 -1.32212 D29 1.13310 0.00004 0.00000 -0.01347 -0.01410 1.11900 D30 -1.75852 0.00005 0.00000 -0.00006 -0.00061 -1.75913 D31 2.94938 0.00006 0.00000 0.01411 0.01403 2.96341 D32 0.05776 0.00007 0.00000 0.02752 0.02752 0.08528 D33 -0.60135 0.00006 0.00000 0.01030 0.01086 -0.59049 D34 2.79022 0.00007 0.00000 0.02371 0.02435 2.81457 D35 -0.97407 -0.00001 0.00000 -0.06360 -0.06396 -1.03803 D36 3.06020 -0.00002 0.00000 -0.05837 -0.05821 3.00198 D37 0.95558 0.00007 0.00000 -0.05216 -0.05212 0.90346 D38 -3.08998 0.00001 0.00000 -0.06397 -0.06472 3.12849 D39 0.94429 0.00001 0.00000 -0.05874 -0.05897 0.88532 D40 -1.16033 0.00009 0.00000 -0.05253 -0.05288 -1.21321 D41 1.13844 0.00007 0.00000 -0.04622 -0.04768 1.09077 D42 -1.11047 0.00007 0.00000 -0.04099 -0.04193 -1.15240 D43 3.06810 0.00016 0.00000 -0.03478 -0.03584 3.03226 D44 2.75825 0.00000 0.00000 -0.11196 -0.11258 2.64567 D45 -1.50256 -0.00002 0.00000 -0.11482 -0.11488 -1.61744 D46 0.57966 -0.00011 0.00000 -0.11655 -0.11671 0.46295 D47 0.98578 -0.00001 0.00000 -0.10707 -0.10704 0.87874 D48 3.00816 -0.00003 0.00000 -0.10993 -0.10934 2.89882 D49 -1.19281 -0.00012 0.00000 -0.11166 -0.11117 -1.30398 D50 -0.78233 0.00000 0.00000 -0.11396 -0.11429 -0.89662 D51 1.24005 -0.00002 0.00000 -0.11682 -0.11659 1.12346 D52 -2.96092 -0.00011 0.00000 -0.11855 -0.11842 -3.07934 D53 -0.00886 0.00004 0.00000 0.07551 0.07533 0.06647 D54 1.78760 0.00006 0.00000 0.05959 0.05887 1.84647 D55 -1.76645 0.00010 0.00000 0.04170 0.04123 -1.72522 D56 -1.79729 -0.00005 0.00000 0.04712 0.04770 -1.74960 D57 -0.00083 -0.00003 0.00000 0.03120 0.03124 0.03040 D58 2.72830 0.00002 0.00000 0.01331 0.01359 2.74189 D59 1.75525 -0.00003 0.00000 0.03928 0.03960 1.79485 D60 -2.73148 -0.00001 0.00000 0.02336 0.02314 -2.70834 D61 -0.00234 0.00004 0.00000 0.00547 0.00549 0.00315 D62 1.83843 -0.00012 0.00000 -0.02335 -0.02411 1.81431 D63 -1.29385 -0.00006 0.00000 -0.00851 -0.00918 -1.30302 D64 -2.84749 0.00001 0.00000 -0.01426 -0.01417 -2.86167 D65 0.30342 0.00008 0.00000 0.00058 0.00076 0.30418 D66 -0.08478 -0.00002 0.00000 -0.01242 -0.01224 -0.09703 D67 3.06613 0.00004 0.00000 0.00242 0.00269 3.06882 D68 -1.83409 0.00005 0.00000 -0.00570 -0.00483 -1.83892 D69 1.29703 0.00004 0.00000 -0.00413 -0.00338 1.29366 D70 0.08857 -0.00003 0.00000 0.00409 0.00393 0.09250 D71 -3.06349 -0.00005 0.00000 0.00566 0.00539 -3.05810 D72 2.84911 0.00004 0.00000 -0.01098 -0.01103 2.83808 D73 -0.30296 0.00002 0.00000 -0.00941 -0.00958 -0.31253 D74 -0.01947 0.00001 0.00000 0.15151 0.15110 0.13163 D75 2.15230 0.00018 0.00000 0.16958 0.16904 2.32134 D76 -2.08551 0.00018 0.00000 0.17133 0.17134 -1.91417 D77 -2.19457 -0.00011 0.00000 0.15104 0.15118 -2.04339 D78 -0.02280 0.00006 0.00000 0.16910 0.16912 0.14632 D79 2.02258 0.00006 0.00000 0.17085 0.17142 2.19400 D80 2.04260 -0.00012 0.00000 0.15384 0.15339 2.19599 D81 -2.06881 0.00005 0.00000 0.17191 0.17133 -1.89749 D82 -0.02344 0.00006 0.00000 0.17366 0.17363 0.15019 D83 0.14441 0.00002 0.00000 0.01577 0.01554 0.15996 D84 -3.00549 -0.00004 0.00000 0.00258 0.00233 -3.00316 D85 -0.14585 0.00001 0.00000 -0.01240 -0.01214 -0.15799 D86 3.00506 0.00003 0.00000 -0.01380 -0.01343 2.99163 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.294626 0.001800 NO RMS Displacement 0.067267 0.001200 NO Predicted change in Energy=-4.641809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.641874 -1.916742 0.097764 2 6 0 -1.332778 -2.188139 0.408143 3 6 0 -2.150331 0.399587 0.314207 4 6 0 -3.059895 -0.585430 0.076360 5 1 0 -3.262487 -2.681608 -0.329397 6 1 0 -4.007097 -0.339385 -0.356148 7 6 0 -0.375932 -1.213457 -1.371200 8 1 0 0.587367 -1.513595 -1.026226 9 6 0 -0.851205 0.067970 -1.445966 10 1 0 -0.326447 0.959934 -1.196962 11 1 0 -2.432772 1.421447 0.135129 12 1 0 -0.955423 -3.181808 0.261342 13 6 0 -0.999385 0.189387 1.283780 14 1 0 -0.150225 0.798402 1.004557 15 1 0 -1.329420 0.545678 2.253647 16 6 0 -0.603923 -1.315880 1.411586 17 1 0 0.467406 -1.449374 1.341361 18 1 0 -0.899600 -1.671187 2.393763 19 6 0 -1.139479 -2.046027 -2.327047 20 6 0 -1.941593 0.099583 -2.451930 21 8 0 -2.140761 -1.218149 -2.843268 22 8 0 -1.027803 -3.189745 -2.643882 23 8 0 -2.580622 1.001730 -2.891845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372489 0.000000 3 C 2.377781 2.715427 0.000000 4 C 1.395561 2.379430 1.361667 0.000000 5 H 1.073614 2.123971 3.338395 2.144678 0.000000 6 H 2.134929 3.339762 2.107851 1.069950 2.457879 7 C 2.790512 2.243127 2.931041 3.113440 3.401914 8 H 3.442946 2.489856 3.598891 3.921697 4.083038 9 C 3.086855 2.959672 2.212670 2.760927 3.823765 10 H 3.913155 3.674157 2.433962 3.388397 4.757502 11 H 3.344941 3.783337 1.075194 2.103401 4.211802 12 H 2.114537 1.072998 3.775843 3.347267 2.433457 13 C 2.922359 2.555488 1.519517 2.510758 3.995821 14 H 3.795075 3.267043 2.153151 3.353016 4.855520 15 H 3.526171 3.298432 2.111081 3.002420 4.563358 16 C 2.498081 1.516233 2.557037 2.889321 3.458930 17 H 3.381211 2.158085 3.365449 3.845579 4.268716 18 H 2.892651 2.097038 3.190139 3.349045 3.744300 19 C 2.855453 2.745693 3.738860 3.405540 2.983577 20 C 3.325192 3.712728 2.790178 2.848174 3.739643 21 O 3.064118 3.487893 3.547790 3.125599 3.117616 22 O 3.426716 3.226621 4.784732 4.279202 3.257124 23 O 4.178395 4.756290 3.290364 3.399856 4.538508 6 7 8 9 10 6 H 0.000000 7 C 3.870361 0.000000 8 H 4.789245 1.066318 0.000000 9 C 3.363524 1.368770 2.178765 0.000000 10 H 3.992791 2.180926 2.642452 1.064413 0.000000 11 H 2.412547 3.666380 4.368576 2.614023 2.534574 12 H 4.215847 2.622100 2.611699 3.672440 4.435796 13 C 3.466309 3.066852 3.279337 2.736460 2.683407 14 H 4.245178 3.121337 3.164404 2.651409 2.214461 15 H 3.842436 4.140436 4.321139 3.760855 3.617218 16 C 3.957273 2.793987 2.720513 3.184618 3.472872 17 H 4.912717 2.850414 2.371493 3.436606 3.588600 18 H 4.358009 3.828667 3.732590 4.215510 4.488275 19 C 3.875603 1.479805 2.226571 2.308330 3.312689 20 C 2.975114 2.311569 3.321237 1.483883 2.218974 21 O 3.231285 2.298180 3.291142 2.295541 3.278125 22 O 4.715344 2.439337 2.834619 3.475470 4.450315 23 O 3.203620 3.475640 4.454609 2.439950 2.820581 11 12 13 14 15 11 H 0.000000 12 H 4.836161 0.000000 13 C 2.211781 3.523104 0.000000 14 H 2.520736 4.128291 1.081636 0.000000 15 H 2.544106 4.243030 1.084670 1.736259 0.000000 16 C 3.530862 2.219978 1.561586 2.200387 2.168135 17 H 4.255308 2.488415 2.200075 2.355293 2.835681 18 H 4.125098 2.613869 2.168814 2.930926 2.262492 19 C 4.445030 2.832602 4.249091 4.490990 5.266476 20 C 2.946432 4.370573 3.853746 3.955333 4.766153 21 O 3.990438 3.859998 4.507375 4.778544 5.454164 22 O 5.564165 2.906136 5.181300 5.475999 6.166859 23 O 3.059509 5.485056 4.538288 4.596751 5.315032 16 17 18 19 20 16 C 0.000000 17 H 1.081896 0.000000 18 H 1.085514 1.739384 0.000000 19 C 3.846727 4.049110 4.741740 0.000000 20 C 4.326621 4.753063 5.263281 2.294041 0.000000 21 O 4.524954 4.936307 5.401132 1.398009 1.388968 22 O 4.487523 4.598554 5.263109 1.192035 3.419289 23 O 5.272396 5.763542 6.156945 3.418290 1.189853 21 22 23 21 O 0.000000 22 O 2.272800 0.000000 23 O 2.263559 4.476739 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 0.801084 -0.628442 1.461815 2 6 0 1.241131 -1.337159 0.371951 3 6 0 1.261716 1.376235 0.268948 4 6 0 0.838625 0.765657 1.410143 5 1 0 0.242732 -1.122543 2.234314 6 1 0 0.318487 1.332838 2.153483 7 6 0 -0.327313 -0.677915 -1.089896 8 1 0 0.103707 -1.298181 -1.842575 9 6 0 -0.353412 0.690563 -1.079059 10 1 0 0.027612 1.343138 -1.828686 11 1 0 1.134113 2.439313 0.170846 12 1 0 1.059755 -2.393757 0.326907 13 6 0 2.340382 0.754177 -0.601946 14 1 0 2.214052 1.050562 -1.634484 15 1 0 3.290095 1.164975 -0.276678 16 6 0 2.391333 -0.799839 -0.457075 17 1 0 2.437785 -1.284542 -1.423204 18 1 0 3.299462 -1.070391 0.072493 19 6 0 -1.431294 -1.167945 -0.234959 20 6 0 -1.475440 1.125544 -0.210869 21 8 0 -1.993392 -0.032176 0.355384 22 8 0 -1.824581 -2.269699 -0.006023 23 8 0 -1.913111 2.206041 0.027296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361793 0.8976529 0.6751703 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 825.4193780641 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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010041 -0.000234 -0.005106 Ang= 1.29 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) = -605.609799410 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.003571848 -0.002691790 0.001564898 2 6 -0.002204261 0.000131925 -0.001398980 3 6 0.006799926 0.009005010 0.003053214 4 6 -0.005225287 -0.007042810 -0.002629980 5 1 0.000315264 0.001478128 0.000247567 6 1 -0.001923039 0.000293040 -0.000440462 7 6 0.000673544 -0.000394850 -0.000381198 8 1 -0.001189715 -0.000723647 -0.000403817 9 6 -0.000869250 0.002045186 -0.002638853 10 1 0.000262373 0.000295327 -0.000002128 11 1 0.000679571 -0.000488160 -0.000789703 12 1 0.000339073 -0.000557068 0.000022003 13 6 -0.000514401 -0.001445652 0.002098519 14 1 0.000040875 -0.000311477 0.000281695 15 1 -0.000190242 -0.000307636 0.000349817 16 6 -0.001199045 0.001193598 0.001075522 17 1 -0.000359632 0.000447229 -0.001063502 18 1 0.000446273 0.000457306 0.000219526 19 6 -0.001781460 -0.000560350 0.001051776 20 6 0.002827934 -0.001414098 0.002312243 21 8 0.001092661 -0.003772370 -0.001262915 22 8 0.000243571 0.001209567 -0.000482166 23 8 -0.001836582 0.003153592 -0.000783077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009005010 RMS 0.002214954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008849601 RMS 0.001014875 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 25 26 28 29 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 --- -0.06944 0.00045 0.00229 0.00913 0.01209 Eigenvalues --- 0.01524 0.01705 0.01865 0.02037 0.02429 Eigenvalues --- 0.02725 0.03083 0.03263 0.03474 0.03744 Eigenvalues --- 0.03919 0.04532 0.04982 0.05172 0.05227 Eigenvalues --- 0.05780 0.06219 0.07133 0.07521 0.08424 Eigenvalues --- 0.08799 0.09388 0.09717 0.10454 0.10650 Eigenvalues --- 0.11123 0.13381 0.13706 0.13990 0.14928 Eigenvalues --- 0.16320 0.18137 0.22802 0.23919 0.25695 Eigenvalues --- 0.26170 0.28270 0.29001 0.29370 0.29476 Eigenvalues --- 0.29671 0.29693 0.29880 0.29973 0.30194 Eigenvalues --- 0.30356 0.31336 0.34122 0.35886 0.36048 Eigenvalues --- 0.37518 0.41224 0.41754 0.43023 0.53711 Eigenvalues --- 0.70467 0.74428 0.83461 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D65 1 0.58062 0.47958 0.19051 -0.16819 -0.14207 D33 D6 D3 D64 D58 1 0.13533 -0.13344 -0.13200 -0.13065 0.12332 RFO step: Lambda0=1.166977336D-06 Lambda=-1.04707516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03184546 RMS(Int)= 0.00046343 Iteration 2 RMS(Cart)= 0.00061212 RMS(Int)= 0.00016392 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59363 -0.00278 0.00000 -0.00634 -0.00656 2.58706 R2 2.63723 0.00021 0.00000 -0.00165 -0.00190 2.63533 R3 2.02884 -0.00133 0.00000 -0.00335 -0.00335 2.02548 R4 4.23890 0.00069 0.00000 -0.05042 -0.05056 4.18834 R5 2.02767 0.00063 0.00000 0.00260 0.00260 2.03027 R6 2.86526 0.00131 0.00000 0.00202 0.00222 2.86748 R7 2.57318 0.00885 0.00000 0.02620 0.02619 2.59936 R8 4.18134 0.00132 0.00000 0.09208 0.09219 4.27353 R9 2.03182 -0.00051 0.00000 -0.00386 -0.00386 2.02796 R10 2.87147 0.00043 0.00000 -0.00413 -0.00411 2.86736 R11 2.02191 0.00195 0.00000 0.00514 0.00514 2.02705 R12 2.01505 -0.00100 0.00000 -0.00225 -0.00225 2.01279 R13 2.58660 0.00136 0.00000 0.00414 0.00411 2.59071 R14 2.79643 0.00004 0.00000 0.00756 0.00760 2.80402 R15 2.01145 0.00038 0.00000 0.00001 0.00001 2.01146 R16 2.80413 -0.00099 0.00000 -0.01071 -0.01075 2.79339 R17 2.04400 -0.00022 0.00000 -0.00014 -0.00014 2.04386 R18 2.04973 0.00027 0.00000 0.00062 0.00062 2.05034 R19 2.95097 -0.00084 0.00000 -0.00527 -0.00497 2.94600 R20 2.04449 -0.00034 0.00000 -0.00035 -0.00035 2.04413 R21 2.05132 -0.00007 0.00000 -0.00102 -0.00102 2.05031 R22 2.64185 -0.00128 0.00000 -0.01042 -0.01040 2.63146 R23 2.25262 -0.00101 0.00000 -0.00346 -0.00346 2.24916 R24 2.62477 0.00311 0.00000 0.00864 0.00860 2.63337 R25 2.24850 0.00367 0.00000 0.00136 0.00136 2.24986 A1 2.06895 0.00119 0.00000 0.00536 0.00513 2.07408 A2 2.09493 0.00009 0.00000 0.00000 0.00005 2.09498 A3 2.09482 -0.00129 0.00000 -0.00838 -0.00832 2.08650 A4 1.71283 0.00007 0.00000 -0.00409 -0.00411 1.70872 A5 2.08016 -0.00039 0.00000 0.00140 0.00130 2.08146 A6 2.08794 -0.00004 0.00000 -0.00510 -0.00520 2.08275 A7 1.71515 -0.00011 0.00000 -0.00273 -0.00255 1.71259 A8 1.64080 0.00036 0.00000 0.02309 0.02296 1.66375 A9 2.04231 0.00032 0.00000 -0.00279 -0.00272 2.03959 A10 1.71613 -0.00125 0.00000 -0.02885 -0.02865 1.68748 A11 2.07481 0.00066 0.00000 0.00683 0.00625 2.08106 A12 2.11454 -0.00127 0.00000 -0.01334 -0.01340 2.10113 A13 1.73572 -0.00036 0.00000 -0.01293 -0.01288 1.72284 A14 1.61295 0.00158 0.00000 0.01369 0.01313 1.62608 A15 2.02274 0.00062 0.00000 0.01795 0.01820 2.04094 A16 2.07982 -0.00142 0.00000 0.00236 0.00232 2.08214 A17 2.08374 0.00052 0.00000 0.00209 0.00199 2.08574 A18 2.08933 0.00093 0.00000 -0.00002 -0.00007 2.08926 A19 1.57722 -0.00027 0.00000 -0.00446 -0.00437 1.57285 A20 1.87759 0.00066 0.00000 0.01956 0.01915 1.89674 A21 1.61862 -0.00034 0.00000 0.01686 0.01714 1.63576 A22 2.20789 -0.00022 0.00000 0.00326 0.00294 2.21083 A23 2.11383 -0.00029 0.00000 -0.01018 -0.01028 2.10356 A24 1.88838 0.00048 0.00000 -0.00585 -0.00596 1.88242 A25 1.87625 -0.00053 0.00000 -0.01573 -0.01593 1.86032 A26 1.54857 -0.00018 0.00000 -0.00004 0.00023 1.54879 A27 1.67565 0.00088 0.00000 -0.01313 -0.01314 1.66251 A28 2.21499 0.00009 0.00000 0.00897 0.00859 2.22358 A29 1.88823 -0.00045 0.00000 0.00453 0.00464 1.89286 A30 2.09787 0.00035 0.00000 -0.00180 -0.00197 2.09590 A31 1.93054 -0.00009 0.00000 -0.00599 -0.00596 1.92458 A32 1.86987 0.00058 0.00000 0.00337 0.00347 1.87334 A33 1.95777 -0.00025 0.00000 0.00726 0.00688 1.96465 A34 1.85954 0.00003 0.00000 0.00046 0.00045 1.85999 A35 1.94449 -0.00033 0.00000 -0.01224 -0.01208 1.93242 A36 1.89706 0.00011 0.00000 0.00776 0.00776 1.90482 A37 1.95912 0.00135 0.00000 0.00665 0.00644 1.96556 A38 1.94128 -0.00040 0.00000 -0.01016 -0.01004 1.93123 A39 1.85414 -0.00019 0.00000 0.00965 0.00955 1.86369 A40 1.94378 -0.00095 0.00000 -0.01193 -0.01196 1.93182 A41 1.89714 -0.00021 0.00000 0.00435 0.00437 1.90151 A42 1.86300 0.00040 0.00000 0.00276 0.00279 1.86580 A43 1.84927 0.00020 0.00000 0.00240 0.00243 1.85171 A44 2.29583 0.00016 0.00000 0.00093 0.00092 2.29675 A45 2.13783 -0.00035 0.00000 -0.00330 -0.00332 2.13451 A46 1.85059 0.00007 0.00000 -0.00023 -0.00032 1.85027 A47 2.29354 -0.00075 0.00000 0.00273 0.00275 2.29629 A48 2.13902 0.00068 0.00000 -0.00261 -0.00259 2.13643 A49 1.93379 -0.00024 0.00000 0.00080 0.00079 1.93458 D1 -1.13570 -0.00015 0.00000 -0.00641 -0.00616 -1.14185 D2 -2.95536 0.00006 0.00000 -0.00109 -0.00099 -2.95636 D3 0.59845 0.00030 0.00000 0.01704 0.01707 0.61552 D4 1.77011 -0.00038 0.00000 -0.02189 -0.02177 1.74834 D5 -0.04956 -0.00018 0.00000 -0.01657 -0.01660 -0.06616 D6 -2.77893 0.00007 0.00000 0.00157 0.00146 -2.77748 D7 0.04161 -0.00032 0.00000 -0.03577 -0.03582 0.00579 D8 2.92059 -0.00002 0.00000 -0.01698 -0.01708 2.90351 D9 -2.86421 -0.00027 0.00000 -0.02146 -0.02144 -2.88565 D10 0.01477 0.00002 0.00000 -0.00266 -0.00270 0.01207 D11 -3.11552 0.00079 0.00000 0.04426 0.04429 -3.07123 D12 0.92040 0.00097 0.00000 0.03744 0.03777 0.95818 D13 -1.00062 0.00047 0.00000 0.03441 0.03435 -0.96627 D14 -0.99957 0.00037 0.00000 0.04398 0.04396 -0.95562 D15 3.03634 0.00055 0.00000 0.03716 0.03744 3.07379 D16 1.11532 0.00005 0.00000 0.03413 0.03402 1.14934 D17 1.06089 0.00075 0.00000 0.04537 0.04548 1.10637 D18 -1.18638 0.00093 0.00000 0.03854 0.03897 -1.14741 D19 -3.10740 0.00043 0.00000 0.03551 0.03554 -3.07185 D20 -0.65532 -0.00071 0.00000 0.02016 0.02016 -0.63516 D21 -2.84640 -0.00017 0.00000 0.03879 0.03883 -2.80756 D22 1.41599 -0.00034 0.00000 0.03518 0.03525 1.45124 D23 1.12003 -0.00043 0.00000 0.02817 0.02797 1.14800 D24 -1.07105 0.00011 0.00000 0.04680 0.04664 -1.02440 D25 -3.09184 -0.00006 0.00000 0.04319 0.04306 -3.04878 D26 2.88976 -0.00031 0.00000 0.03692 0.03685 2.92660 D27 0.69868 0.00023 0.00000 0.05555 0.05552 0.75420 D28 -1.32212 0.00006 0.00000 0.05194 0.05194 -1.27018 D29 1.11900 0.00064 0.00000 0.01220 0.01201 1.13101 D30 -1.75913 0.00042 0.00000 -0.00698 -0.00707 -1.76620 D31 2.96341 -0.00035 0.00000 -0.01870 -0.01886 2.94455 D32 0.08528 -0.00058 0.00000 -0.03788 -0.03795 0.04733 D33 -0.59049 -0.00015 0.00000 0.01719 0.01709 -0.57340 D34 2.81457 -0.00038 0.00000 -0.00199 -0.00200 2.81257 D35 -1.03803 0.00025 0.00000 0.03164 0.03131 -1.00672 D36 3.00198 0.00034 0.00000 0.02554 0.02551 3.02749 D37 0.90346 -0.00002 0.00000 0.02782 0.02788 0.93134 D38 3.12849 0.00002 0.00000 0.03617 0.03565 -3.11905 D39 0.88532 0.00010 0.00000 0.03007 0.02985 0.91516 D40 -1.21321 -0.00026 0.00000 0.03235 0.03222 -1.18099 D41 1.09077 -0.00090 0.00000 0.01667 0.01613 1.10690 D42 -1.15240 -0.00081 0.00000 0.01058 0.01033 -1.14208 D43 3.03226 -0.00118 0.00000 0.01286 0.01270 3.04496 D44 2.64567 -0.00041 0.00000 0.00545 0.00536 2.65103 D45 -1.61744 -0.00009 0.00000 0.00477 0.00472 -1.61271 D46 0.46295 0.00027 0.00000 0.02066 0.02061 0.48356 D47 0.87874 0.00029 0.00000 0.03311 0.03309 0.91182 D48 2.89882 0.00061 0.00000 0.03244 0.03245 2.93127 D49 -1.30398 0.00097 0.00000 0.04833 0.04833 -1.25565 D50 -0.89662 -0.00019 0.00000 0.03812 0.03806 -0.85856 D51 1.12346 0.00013 0.00000 0.03744 0.03742 1.16088 D52 -3.07934 0.00049 0.00000 0.05333 0.05330 -3.02603 D53 0.06647 0.00061 0.00000 -0.03419 -0.03440 0.03208 D54 1.84647 -0.00003 0.00000 -0.04306 -0.04340 1.80308 D55 -1.72522 0.00001 0.00000 -0.01481 -0.01501 -1.74022 D56 -1.74960 0.00053 0.00000 -0.04633 -0.04632 -1.79592 D57 0.03040 -0.00011 0.00000 -0.05519 -0.05532 -0.02492 D58 2.74189 -0.00007 0.00000 -0.02694 -0.02693 2.71496 D59 1.79485 0.00066 0.00000 -0.01005 -0.01010 1.78475 D60 -2.70834 0.00002 0.00000 -0.01892 -0.01910 -2.72744 D61 0.00315 0.00007 0.00000 0.00933 0.00929 0.01245 D62 1.81431 0.00071 0.00000 0.02352 0.02326 1.83758 D63 -1.30302 0.00002 0.00000 0.02217 0.02198 -1.28104 D64 -2.86167 0.00017 0.00000 0.02780 0.02761 -2.83405 D65 0.30418 -0.00053 0.00000 0.02645 0.02633 0.33051 D66 -0.09703 0.00005 0.00000 -0.00251 -0.00240 -0.09942 D67 3.06882 -0.00064 0.00000 -0.00386 -0.00368 3.06514 D68 -1.83892 0.00001 0.00000 0.00743 0.00760 -1.83132 D69 1.29366 0.00014 0.00000 -0.00547 -0.00529 1.28837 D70 0.09250 -0.00032 0.00000 -0.01360 -0.01361 0.07889 D71 -3.05810 -0.00020 0.00000 -0.02650 -0.02651 -3.08461 D72 2.83808 -0.00034 0.00000 0.01540 0.01525 2.85332 D73 -0.31253 -0.00021 0.00000 0.00250 0.00235 -0.31018 D74 0.13163 -0.00058 0.00000 -0.03780 -0.03796 0.09367 D75 2.32134 -0.00081 0.00000 -0.05547 -0.05559 2.26576 D76 -1.91417 -0.00101 0.00000 -0.05637 -0.05649 -1.97066 D77 -2.04339 -0.00002 0.00000 -0.02602 -0.02607 -2.06946 D78 0.14632 -0.00026 0.00000 -0.04370 -0.04370 0.10262 D79 2.19400 -0.00045 0.00000 -0.04460 -0.04460 2.14939 D80 2.19599 0.00006 0.00000 -0.02424 -0.02431 2.17167 D81 -1.89749 -0.00017 0.00000 -0.04192 -0.04194 -1.93943 D82 0.15019 -0.00036 0.00000 -0.04282 -0.04284 0.10735 D83 0.15996 -0.00034 0.00000 -0.00646 -0.00652 0.15343 D84 -3.00316 0.00028 0.00000 -0.00519 -0.00533 -3.00849 D85 -0.15799 0.00034 0.00000 0.01198 0.01205 -0.14594 D86 2.99163 0.00023 0.00000 0.02342 0.02344 3.01507 Item Value Threshold Converged? Maximum Force 0.008850 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.153672 0.001800 NO RMS Displacement 0.031792 0.001200 NO Predicted change in Energy=-5.748791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620100 -1.923083 0.100817 2 6 0 -1.310895 -2.179530 0.408095 3 6 0 -2.159776 0.411718 0.326740 4 6 0 -3.055039 -0.598637 0.062635 5 1 0 -3.231537 -2.692750 -0.326498 6 1 0 -4.002130 -0.366302 -0.384200 7 6 0 -0.389692 -1.241009 -1.375968 8 1 0 0.571516 -1.568718 -1.054757 9 6 0 -0.825385 0.055875 -1.464054 10 1 0 -0.286778 0.937636 -1.208352 11 1 0 -2.439881 1.427136 0.121507 12 1 0 -0.924803 -3.173045 0.273431 13 6 0 -1.030281 0.196961 1.316912 14 1 0 -0.186104 0.824068 1.064168 15 1 0 -1.383434 0.529812 2.287328 16 6 0 -0.597269 -1.297394 1.415614 17 1 0 0.475421 -1.391940 1.313180 18 1 0 -0.854616 -1.674497 2.399858 19 6 0 -1.182194 -2.053126 -2.332076 20 6 0 -1.916174 0.116398 -2.459835 21 8 0 -2.151883 -1.199785 -2.852262 22 8 0 -1.109122 -3.198971 -2.645571 23 8 0 -2.544122 1.032371 -2.888945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369015 0.000000 3 C 2.390447 2.727963 0.000000 4 C 1.394557 2.379203 1.375523 0.000000 5 H 1.071839 2.119407 3.348598 2.137261 0.000000 6 H 2.137480 3.340400 2.122503 1.072671 2.451429 7 C 2.760587 2.216375 2.960392 3.096175 3.359319 8 H 3.412820 2.460995 3.645630 3.916827 4.032000 9 C 3.096143 2.955960 2.261453 2.780383 3.826035 10 H 3.916890 3.657655 2.478148 3.411571 4.756992 11 H 3.355127 3.790090 1.073151 2.117934 4.219110 12 H 2.113346 1.074372 3.791903 3.348122 2.431383 13 C 2.915647 2.559766 1.517340 2.511141 3.987073 14 H 3.794631 3.273712 2.146908 3.355287 4.855576 15 H 3.510964 3.298077 2.112004 3.002819 4.542299 16 C 2.492393 1.517406 2.558933 2.891271 3.452730 17 H 3.366629 2.151837 3.342231 3.828491 4.257017 18 H 2.909350 2.104844 3.217695 3.385550 3.757607 19 C 2.829037 2.746102 3.755053 3.370123 2.937901 20 C 3.348422 3.723260 2.812748 2.858521 3.764653 21 O 3.076209 3.506720 3.564135 3.110257 3.126352 22 O 3.384315 3.225655 4.793285 4.228796 3.184180 23 O 4.204660 4.765252 3.297508 3.410726 4.573314 6 7 8 9 10 6 H 0.000000 7 C 3.846873 0.000000 8 H 4.776369 1.065125 0.000000 9 C 3.381720 1.370947 2.181321 0.000000 10 H 4.022850 2.187506 2.653691 1.064417 0.000000 11 H 2.431622 3.683029 4.407636 2.645933 2.577593 12 H 4.216662 2.596079 2.564551 3.668061 4.415933 13 C 3.470293 3.119249 3.362766 2.792071 2.734658 14 H 4.251683 3.203163 3.284701 2.718586 2.277582 15 H 3.846772 4.188445 4.403998 3.822160 3.686293 16 C 3.962240 2.799857 2.746344 3.189963 3.460775 17 H 4.897091 2.828908 2.376470 3.391356 3.516532 18 H 4.401046 3.828959 3.738905 4.233777 4.490531 19 C 3.819900 1.483825 2.222992 2.308389 3.318009 20 C 2.982025 2.312459 3.316996 1.478196 2.212595 21 O 3.195221 2.299231 3.283906 2.294210 3.278662 22 O 4.637597 2.441944 2.830717 3.474265 4.455712 23 O 3.218047 3.478351 4.453888 2.436784 2.815843 11 12 13 14 15 11 H 0.000000 12 H 4.845639 0.000000 13 C 2.220202 3.529436 0.000000 14 H 2.516309 4.140997 1.081563 0.000000 15 H 2.571391 4.239962 1.084995 1.736752 0.000000 16 C 3.534544 2.220344 1.558954 2.189331 2.171779 17 H 4.226850 2.492798 2.189009 2.326008 2.845600 18 H 4.162221 2.602357 2.169329 2.910981 2.269646 19 C 4.440053 2.847655 4.289648 4.561240 5.296316 20 C 2.942045 4.390216 3.880092 3.989052 4.794818 21 O 3.978311 3.894796 4.537720 4.826872 5.476989 22 O 5.552343 2.924931 5.219180 5.549682 6.189715 23 O 3.038014 5.505302 4.547402 4.607683 5.328562 16 17 18 19 20 16 C 0.000000 17 H 1.081709 0.000000 18 H 1.084975 1.740605 0.000000 19 C 3.867615 4.058663 4.758347 0.000000 20 C 4.330984 4.714918 5.286854 2.293879 0.000000 21 O 4.543250 4.928545 5.430747 1.392508 1.393519 22 O 4.513448 4.631183 5.276850 1.190202 3.417236 23 O 5.267568 5.714262 6.176812 3.418368 1.190572 21 22 23 21 O 0.000000 22 O 2.264247 0.000000 23 O 2.266654 4.474675 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 0.800611 -0.681645 1.428432 2 6 0 1.240888 -1.351021 0.318345 3 6 0 1.276735 1.376694 0.310046 4 6 0 0.822169 0.712743 1.425665 5 1 0 0.239188 -1.200113 2.179986 6 1 0 0.285522 1.250877 2.182662 7 6 0 -0.333311 -0.676521 -1.088518 8 1 0 0.072734 -1.304193 -1.847231 9 6 0 -0.363531 0.694093 -1.089150 10 1 0 0.028825 1.349083 -1.830789 11 1 0 1.125661 2.436353 0.232893 12 1 0 1.070413 -2.408964 0.241078 13 6 0 2.374291 0.774611 -0.547384 14 1 0 2.279124 1.113309 -1.570129 15 1 0 3.319604 1.160464 -0.180350 16 6 0 2.398016 -0.782794 -0.482089 17 1 0 2.418175 -1.206674 -1.477084 18 1 0 3.308633 -1.100754 0.014751 19 6 0 -1.443196 -1.155656 -0.228099 20 6 0 -1.474984 1.137993 -0.221573 21 8 0 -2.002694 -0.018612 0.349112 22 8 0 -1.841189 -2.251609 0.010796 23 8 0 -1.897869 2.222675 0.027613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390167 0.8933415 0.6712522 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 824.5430721050 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= 2.95D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007281 0.000842 0.002212 Ang= -0.88 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) = -605.610018357 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015119 -0.000906314 -0.000694487 2 6 0.000368178 -0.000500772 0.002006565 3 6 -0.002849160 -0.007245908 -0.002406907 4 6 0.000885972 0.006514242 0.001767248 5 1 -0.000397621 0.000067324 -0.000263489 6 1 0.000333405 -0.000151864 -0.000069483 7 6 0.000506014 0.001508204 -0.003172198 8 1 0.000020641 -0.000415476 0.000733386 9 6 0.000645001 0.000149329 0.001489274 10 1 0.000746880 -0.000168217 0.000768572 11 1 -0.000023630 0.000472020 0.000105045 12 1 -0.000062984 0.000325644 0.000132464 13 6 0.001034433 0.001486315 -0.001014900 14 1 0.000079486 0.000578585 0.000591380 15 1 -0.000491385 -0.000691164 0.000018093 16 6 0.001306657 0.000206956 -0.000877453 17 1 0.000153175 -0.000129407 0.000090502 18 1 -0.000067955 -0.000065455 -0.000151805 19 6 -0.001149882 0.002310289 0.001385959 20 6 -0.000979806 -0.002605411 0.002620936 21 8 -0.000204140 -0.000134589 -0.001281103 22 8 0.001576167 -0.002940631 -0.000466849 23 8 -0.000414327 0.002336299 -0.001310752 ------------------------------------------------------------------- Cartesian Forces: Max 0.007245908 RMS 0.001656308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855673 RMS 0.000700305 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 28 29 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 --- -0.07232 -0.00078 0.00296 0.01073 0.01237 Eigenvalues --- 0.01530 0.01763 0.01882 0.02024 0.02427 Eigenvalues --- 0.02843 0.03076 0.03313 0.03482 0.03741 Eigenvalues --- 0.03929 0.04575 0.04971 0.05166 0.05275 Eigenvalues --- 0.05784 0.06307 0.07114 0.07557 0.08409 Eigenvalues --- 0.08811 0.09635 0.09997 0.10464 0.10657 Eigenvalues --- 0.11120 0.13335 0.13705 0.13973 0.14918 Eigenvalues --- 0.16502 0.18259 0.22848 0.24014 0.25700 Eigenvalues --- 0.26165 0.28280 0.29011 0.29431 0.29476 Eigenvalues --- 0.29685 0.29706 0.29880 0.29973 0.30208 Eigenvalues --- 0.30377 0.31433 0.34133 0.36041 0.36301 Eigenvalues --- 0.37538 0.41306 0.41797 0.43042 0.53737 Eigenvalues --- 0.70532 0.74470 0.83600 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 -0.53995 -0.51667 -0.19300 0.15532 -0.14886 D6 D46 D34 D3 R7 1 0.12791 0.12765 -0.12755 0.12571 0.12488 RFO step: Lambda0=4.684614710D-05 Lambda=-9.88601875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08194288 RMS(Int)= 0.00276976 Iteration 2 RMS(Cart)= 0.00396055 RMS(Int)= 0.00082963 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00082962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58706 0.00195 0.00000 0.03253 0.03259 2.61965 R2 2.63533 0.00152 0.00000 -0.00363 -0.00333 2.63200 R3 2.02548 0.00028 0.00000 0.00219 0.00219 2.02767 R4 4.18834 0.00056 0.00000 -0.13024 -0.13033 4.05801 R5 2.03027 -0.00034 0.00000 -0.00235 -0.00235 2.02792 R6 2.86748 -0.00033 0.00000 0.00390 0.00428 2.87176 R7 2.59936 -0.00486 0.00000 -0.03458 -0.03436 2.56500 R8 4.27353 -0.00092 0.00000 0.01335 0.01297 4.28650 R9 2.02796 0.00043 0.00000 0.00542 0.00542 2.03338 R10 2.86736 0.00027 0.00000 0.00432 0.00430 2.87166 R11 2.02705 -0.00030 0.00000 -0.00086 -0.00086 2.02619 R12 2.01279 0.00037 0.00000 0.00459 0.00459 2.01739 R13 2.59071 -0.00105 0.00000 -0.00057 -0.00137 2.58935 R14 2.80402 -0.00032 0.00000 -0.00277 -0.00274 2.80129 R15 2.01146 0.00042 0.00000 0.00217 0.00217 2.01362 R16 2.79339 0.00066 0.00000 -0.00337 -0.00342 2.78997 R17 2.04386 0.00026 0.00000 0.00012 0.00012 2.04398 R18 2.05034 -0.00004 0.00000 0.00029 0.00029 2.05063 R19 2.94600 -0.00018 0.00000 0.00327 0.00375 2.94975 R20 2.04413 0.00015 0.00000 0.00144 0.00144 2.04557 R21 2.05031 -0.00010 0.00000 -0.00070 -0.00070 2.04960 R22 2.63146 0.00063 0.00000 -0.00654 -0.00653 2.62493 R23 2.24916 0.00305 0.00000 0.00583 0.00583 2.25499 R24 2.63337 0.00076 0.00000 0.01184 0.01184 2.64521 R25 2.24986 0.00249 0.00000 0.00372 0.00372 2.25358 A1 2.07408 -0.00064 0.00000 -0.00231 -0.00310 2.07098 A2 2.09498 0.00067 0.00000 0.00179 0.00217 2.09715 A3 2.08650 -0.00003 0.00000 0.00032 0.00062 2.08713 A4 1.70872 0.00013 0.00000 0.01259 0.01214 1.72086 A5 2.08146 0.00024 0.00000 -0.00606 -0.00614 2.07532 A6 2.08275 0.00011 0.00000 0.00611 0.00584 2.08859 A7 1.71259 0.00003 0.00000 0.00451 0.00562 1.71821 A8 1.66375 -0.00047 0.00000 0.00513 0.00391 1.66766 A9 2.03959 -0.00023 0.00000 -0.00942 -0.00910 2.03049 A10 1.68748 0.00113 0.00000 0.02960 0.02926 1.71674 A11 2.08106 -0.00074 0.00000 -0.00111 -0.00116 2.07990 A12 2.10113 0.00135 0.00000 0.00803 0.00757 2.10870 A13 1.72284 0.00012 0.00000 0.00001 0.00091 1.72375 A14 1.62608 -0.00106 0.00000 -0.02647 -0.02745 1.59862 A15 2.04094 -0.00068 0.00000 -0.00834 -0.00776 2.03319 A16 2.08214 -0.00006 0.00000 -0.00736 -0.00793 2.07421 A17 2.08574 -0.00006 0.00000 -0.00041 -0.00019 2.08555 A18 2.08926 0.00010 0.00000 0.00798 0.00827 2.09753 A19 1.57285 0.00004 0.00000 -0.01084 -0.00902 1.56383 A20 1.89674 -0.00079 0.00000 -0.00070 -0.00476 1.89198 A21 1.63576 0.00025 0.00000 0.06075 0.06250 1.69826 A22 2.21083 0.00015 0.00000 -0.00354 -0.00372 2.20711 A23 2.10356 -0.00049 0.00000 -0.01807 -0.01876 2.08479 A24 1.88242 0.00054 0.00000 0.00192 0.00192 1.88434 A25 1.86032 0.00070 0.00000 0.00608 0.00226 1.86258 A26 1.54879 -0.00007 0.00000 -0.00158 0.00040 1.54919 A27 1.66251 -0.00053 0.00000 -0.04432 -0.04270 1.61981 A28 2.22358 -0.00035 0.00000 -0.00942 -0.00982 2.21376 A29 1.89286 -0.00023 0.00000 -0.00344 -0.00318 1.88968 A30 2.09590 0.00055 0.00000 0.02865 0.02816 2.12406 A31 1.92458 0.00026 0.00000 0.00248 0.00349 1.92807 A32 1.87334 -0.00023 0.00000 -0.00024 -0.00001 1.87333 A33 1.96465 0.00000 0.00000 -0.00357 -0.00560 1.95904 A34 1.85999 0.00002 0.00000 0.00265 0.00234 1.86233 A35 1.93242 0.00014 0.00000 0.00280 0.00278 1.93519 A36 1.90482 -0.00021 0.00000 -0.00398 -0.00277 1.90205 A37 1.96556 -0.00050 0.00000 -0.00400 -0.00557 1.95999 A38 1.93123 0.00018 0.00000 -0.00483 -0.00463 1.92661 A39 1.86369 0.00000 0.00000 0.00593 0.00671 1.87040 A40 1.93182 0.00046 0.00000 0.00249 0.00271 1.93452 A41 1.90151 -0.00006 0.00000 0.00291 0.00361 1.90512 A42 1.86580 -0.00009 0.00000 -0.00216 -0.00240 1.86339 A43 1.85171 0.00031 0.00000 0.00597 0.00580 1.85751 A44 2.29675 -0.00159 0.00000 -0.01913 -0.01911 2.27764 A45 2.13451 0.00128 0.00000 0.01350 0.01352 2.14803 A46 1.85027 0.00030 0.00000 0.00369 0.00339 1.85366 A47 2.29629 -0.00070 0.00000 0.00312 0.00317 2.29946 A48 2.13643 0.00041 0.00000 -0.00641 -0.00636 2.13007 A49 1.93458 -0.00085 0.00000 -0.00755 -0.00740 1.92719 D1 -1.14185 0.00012 0.00000 -0.00224 -0.00094 -1.14279 D2 -2.95636 -0.00007 0.00000 -0.01356 -0.01320 -2.96956 D3 0.61552 -0.00033 0.00000 0.01281 0.01252 0.62803 D4 1.74834 0.00010 0.00000 -0.00313 -0.00221 1.74613 D5 -0.06616 -0.00009 0.00000 -0.01445 -0.01447 -0.08064 D6 -2.77748 -0.00035 0.00000 0.01193 0.01125 -2.76623 D7 0.00579 0.00009 0.00000 -0.04050 -0.04061 -0.03482 D8 2.90351 -0.00001 0.00000 -0.03842 -0.03875 2.86476 D9 -2.88565 0.00001 0.00000 -0.03984 -0.03958 -2.92523 D10 0.01207 -0.00009 0.00000 -0.03775 -0.03772 -0.02565 D11 -3.07123 -0.00025 0.00000 0.10080 0.10062 -2.97061 D12 0.95818 -0.00021 0.00000 0.10960 0.10981 1.06798 D13 -0.96627 -0.00073 0.00000 0.08433 0.08406 -0.88221 D14 -0.95562 0.00004 0.00000 0.09878 0.09879 -0.85682 D15 3.07379 0.00008 0.00000 0.10757 0.10798 -3.10142 D16 1.14934 -0.00044 0.00000 0.08230 0.08224 1.23158 D17 1.10637 -0.00028 0.00000 0.09101 0.09132 1.19769 D18 -1.14741 -0.00025 0.00000 0.09981 0.10051 -1.04690 D19 -3.07185 -0.00077 0.00000 0.07454 0.07476 -2.99709 D20 -0.63516 0.00058 0.00000 0.07044 0.07044 -0.56472 D21 -2.80756 0.00021 0.00000 0.07383 0.07450 -2.73307 D22 1.45124 0.00022 0.00000 0.07554 0.07598 1.52722 D23 1.14800 0.00048 0.00000 0.08951 0.08832 1.23632 D24 -1.02440 0.00010 0.00000 0.09290 0.09238 -0.93203 D25 -3.04878 0.00011 0.00000 0.09461 0.09386 -2.95492 D26 2.92660 0.00021 0.00000 0.09551 0.09493 3.02153 D27 0.75420 -0.00016 0.00000 0.09889 0.09898 0.85318 D28 -1.27018 -0.00015 0.00000 0.10061 0.10046 -1.16971 D29 1.13101 -0.00035 0.00000 -0.02712 -0.02820 1.10281 D30 -1.76620 -0.00022 0.00000 -0.02801 -0.02886 -1.79507 D31 2.94455 0.00029 0.00000 -0.00947 -0.00957 2.93498 D32 0.04733 0.00042 0.00000 -0.01037 -0.01024 0.03710 D33 -0.57340 -0.00005 0.00000 -0.01556 -0.01531 -0.58871 D34 2.81257 0.00007 0.00000 -0.01645 -0.01597 2.79659 D35 -1.00672 -0.00048 0.00000 0.11543 0.11534 -0.89139 D36 3.02749 -0.00023 0.00000 0.12474 0.12517 -3.13052 D37 0.93134 -0.00076 0.00000 0.09734 0.09761 1.02896 D38 -3.11905 -0.00003 0.00000 0.10919 0.10872 -3.01033 D39 0.91516 0.00022 0.00000 0.11851 0.11856 1.03372 D40 -1.18099 -0.00031 0.00000 0.09111 0.09100 -1.08999 D41 1.10690 0.00087 0.00000 0.12308 0.12187 1.22876 D42 -1.14208 0.00111 0.00000 0.13239 0.13170 -1.01037 D43 3.04496 0.00059 0.00000 0.10500 0.10415 -3.13408 D44 2.65103 0.00076 0.00000 0.09856 0.09827 2.74930 D45 -1.61271 0.00080 0.00000 0.10288 0.10289 -1.50983 D46 0.48356 0.00039 0.00000 0.09565 0.09611 0.57967 D47 0.91182 -0.00013 0.00000 0.07869 0.07958 0.99140 D48 2.93127 -0.00009 0.00000 0.08301 0.08420 3.01546 D49 -1.25565 -0.00051 0.00000 0.07577 0.07742 -1.17822 D50 -0.85856 0.00040 0.00000 0.09403 0.09394 -0.76462 D51 1.16088 0.00044 0.00000 0.09835 0.09856 1.25944 D52 -3.02603 0.00002 0.00000 0.09111 0.09179 -2.93425 D53 0.03208 -0.00061 0.00000 -0.13641 -0.13647 -0.10439 D54 1.80308 -0.00027 0.00000 -0.13774 -0.13855 1.66452 D55 -1.74022 -0.00021 0.00000 -0.08803 -0.08860 -1.82883 D56 -1.79592 -0.00007 0.00000 -0.11913 -0.11821 -1.91413 D57 -0.02492 0.00027 0.00000 -0.12045 -0.12030 -0.14522 D58 2.71496 0.00033 0.00000 -0.07074 -0.07035 2.64462 D59 1.78475 -0.00042 0.00000 -0.06756 -0.06699 1.71776 D60 -2.72744 -0.00009 0.00000 -0.06888 -0.06907 -2.79651 D61 0.01245 -0.00002 0.00000 -0.01917 -0.01912 -0.00667 D62 1.83758 -0.00041 0.00000 0.03825 0.03612 1.87370 D63 -1.28104 -0.00069 0.00000 0.02019 0.01846 -1.26258 D64 -2.83405 -0.00026 0.00000 0.06004 0.05970 -2.77435 D65 0.33051 -0.00055 0.00000 0.04197 0.04204 0.37255 D66 -0.09942 0.00024 0.00000 0.01616 0.01670 -0.08272 D67 3.06514 -0.00005 0.00000 -0.00190 -0.00096 3.06418 D68 -1.83132 -0.00071 0.00000 0.02590 0.02825 -1.80306 D69 1.28837 0.00017 0.00000 0.04689 0.04880 1.33717 D70 0.07889 -0.00021 0.00000 0.01458 0.01404 0.09293 D71 -3.08461 0.00067 0.00000 0.03556 0.03458 -3.05003 D72 2.85332 -0.00037 0.00000 0.05043 0.05114 2.90446 D73 -0.31018 0.00050 0.00000 0.07142 0.07168 -0.23850 D74 0.09367 0.00009 0.00000 -0.10579 -0.10517 -0.01150 D75 2.26576 0.00031 0.00000 -0.11321 -0.11330 2.15246 D76 -1.97066 0.00043 0.00000 -0.11263 -0.11246 -2.08312 D77 -2.06946 -0.00035 0.00000 -0.10853 -0.10770 -2.17716 D78 0.10262 -0.00013 0.00000 -0.11594 -0.11583 -0.01321 D79 2.14939 -0.00001 0.00000 -0.11537 -0.11499 2.03440 D80 2.17167 -0.00034 0.00000 -0.11099 -0.11050 2.06117 D81 -1.93943 -0.00012 0.00000 -0.11840 -0.11863 -2.05806 D82 0.10735 0.00000 0.00000 -0.11783 -0.11780 -0.01045 D83 0.15343 -0.00049 0.00000 -0.00792 -0.00875 0.14468 D84 -3.00849 -0.00028 0.00000 0.00755 0.00676 -3.00173 D85 -0.14594 0.00047 0.00000 -0.00346 -0.00262 -0.14856 D86 3.01507 -0.00029 0.00000 -0.02219 -0.02083 2.99424 Item Value Threshold Converged? Maximum Force 0.004856 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.321712 0.001800 NO RMS Displacement 0.082008 0.001200 NO Predicted change in Energy=-7.445031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613684 -1.944775 0.129255 2 6 0 -1.274393 -2.163689 0.412269 3 6 0 -2.206123 0.381590 0.297142 4 6 0 -3.074341 -0.632619 0.052288 5 1 0 -3.221689 -2.742830 -0.251226 6 1 0 -4.021683 -0.431889 -0.408029 7 6 0 -0.426861 -1.313160 -1.368079 8 1 0 0.526100 -1.709062 -1.094583 9 6 0 -0.773251 0.011463 -1.421912 10 1 0 -0.191600 0.838142 -1.084703 11 1 0 -2.495346 1.389420 0.055391 12 1 0 -0.879441 -3.156836 0.315951 13 6 0 -1.090739 0.222538 1.316876 14 1 0 -0.290987 0.922202 1.114931 15 1 0 -1.499217 0.487209 2.286742 16 6 0 -0.548576 -1.240014 1.376334 17 1 0 0.517558 -1.263364 1.190440 18 1 0 -0.700811 -1.635697 2.374644 19 6 0 -1.267149 -2.045568 -2.345288 20 6 0 -1.834130 0.171620 -2.436114 21 8 0 -2.162741 -1.119680 -2.865021 22 8 0 -1.251294 -3.192274 -2.675058 23 8 0 -2.373880 1.140465 -2.874482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386262 0.000000 3 C 2.367756 2.712899 0.000000 4 C 1.392796 2.390308 1.357342 0.000000 5 H 1.072999 2.137193 3.330778 2.137012 0.000000 6 H 2.135406 3.349571 2.110752 1.072213 2.450515 7 C 2.724544 2.147405 2.968318 3.080540 3.332023 8 H 3.378104 2.391456 3.711168 3.929023 3.978172 9 C 3.101642 2.889057 2.268317 2.807690 3.866715 10 H 3.883917 3.524819 2.485203 3.430172 4.764397 11 H 3.337112 3.773946 1.076018 2.103304 4.206789 12 H 2.124039 1.073128 3.779007 3.355409 2.445243 13 C 2.902938 2.558538 1.519617 2.503028 3.974077 14 H 3.819168 3.314143 2.151462 3.360616 4.887521 15 H 3.436762 3.254451 2.114090 2.954287 4.454362 16 C 2.513277 1.519673 2.557678 2.915735 3.471734 17 H 3.375664 2.151097 3.304889 3.820336 4.271906 18 H 2.965870 2.111560 3.263652 3.468882 3.804702 19 C 2.818985 2.760095 3.708801 3.318242 2.948134 20 C 3.415838 3.725622 2.766434 2.894316 3.897829 21 O 3.138442 3.552428 3.500710 3.094985 3.253906 22 O 3.358055 3.254245 4.745333 4.160979 3.155855 23 O 4.312615 4.788427 3.265460 3.492915 4.762376 6 7 8 9 10 6 H 0.000000 7 C 3.823752 0.000000 8 H 4.773349 1.067555 0.000000 9 C 3.431739 1.370223 2.180749 0.000000 10 H 4.091504 2.182602 2.646402 1.065564 0.000000 11 H 2.421080 3.689016 4.477965 2.654581 2.628872 12 H 4.221749 2.537701 2.461951 3.615185 4.288916 13 C 3.463236 3.163556 3.487174 2.765196 2.637233 14 H 4.251008 3.343747 3.531733 2.738174 2.203482 15 H 3.803862 4.212955 4.512081 3.808867 3.633133 16 C 3.987416 2.748084 2.735026 3.073573 3.240813 17 H 4.883765 2.727714 2.328100 3.180527 3.177343 18 H 4.496733 3.766570 3.680520 4.139108 4.283253 19 C 3.734218 1.482377 2.212068 2.308232 3.325908 20 C 3.043476 2.307742 3.302629 1.476388 2.229006 21 O 3.156823 2.300336 3.272871 2.300594 3.299696 22 O 4.520421 2.432890 2.803025 3.473159 4.460542 23 O 3.357223 3.475688 4.438213 2.438569 2.838495 11 12 13 14 15 11 H 0.000000 12 H 4.831923 0.000000 13 C 2.219432 3.530816 0.000000 14 H 2.490004 4.197999 1.081627 0.000000 15 H 2.604838 4.188938 1.085148 1.738442 0.000000 16 C 3.528275 2.215420 1.560940 2.193140 2.171603 17 H 4.171713 2.510293 2.193287 2.331555 2.886826 18 H 4.213149 2.565928 2.173466 2.880570 2.269782 19 C 4.367020 2.909884 4.311248 4.661938 5.284365 20 C 2.850937 4.423111 3.826245 3.943930 4.745222 21 O 3.864585 3.989416 4.520951 4.848996 5.437188 22 O 5.476764 3.014244 5.255688 5.675837 6.182194 23 O 2.942939 5.556888 4.478450 4.505718 5.275415 16 17 18 19 20 16 C 0.000000 17 H 1.082471 0.000000 18 H 1.084603 1.739366 0.000000 19 C 3.875013 4.037126 4.771424 0.000000 20 C 4.263815 4.554284 5.262527 2.290335 0.000000 21 O 4.539724 4.863271 5.464210 1.389055 1.399786 22 O 4.551803 4.668148 5.312763 1.193288 3.422364 23 O 5.202677 5.537364 6.169243 3.414045 1.192543 21 22 23 21 O 0.000000 22 O 2.272106 0.000000 23 O 2.270006 4.480246 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 0.835733 -0.795097 1.390873 2 6 0 1.253320 -1.371944 0.201507 3 6 0 1.240564 1.331196 0.431052 4 6 0 0.814003 0.594137 1.488014 5 1 0 0.322908 -1.385574 2.125498 6 1 0 0.264916 1.059191 2.282916 7 6 0 -0.340587 -0.687424 -1.064289 8 1 0 0.008179 -1.332820 -1.839854 9 6 0 -0.325129 0.682655 -1.076682 10 1 0 0.144159 1.309772 -1.799121 11 1 0 1.050594 2.390248 0.419417 12 1 0 1.122139 -2.427982 0.063016 13 6 0 2.366311 0.834589 -0.460748 14 1 0 2.316799 1.308553 -1.431739 15 1 0 3.300668 1.149204 -0.007383 16 6 0 2.367801 -0.720124 -0.600034 17 1 0 2.305628 -1.013646 -1.640093 18 1 0 3.305741 -1.110563 -0.220314 19 6 0 -1.465633 -1.124211 -0.203515 20 6 0 -1.438984 1.165730 -0.236631 21 8 0 -2.007881 0.028926 0.349402 22 8 0 -1.884526 -2.217094 0.029018 23 8 0 -1.855857 2.262739 -0.024624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371645 0.8968473 0.6744796 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 825.3915845025 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= 2.90D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016035 -0.000616 0.003913 Ang= -1.89 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) = -605.609359781 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005653019 -0.002219398 0.002390917 2 6 -0.008526615 0.002069479 -0.002642315 3 6 0.012842748 0.013744418 -0.000146211 4 6 -0.007352013 -0.011955780 -0.002190731 5 1 0.001225272 0.000094102 -0.000107981 6 1 -0.000251472 -0.000253508 0.000339824 7 6 0.003421634 -0.003935434 0.003323870 8 1 -0.000765877 0.000644663 0.000423513 9 6 -0.005302366 0.004702707 0.002665067 10 1 -0.000112218 -0.000331055 -0.004120699 11 1 0.000739706 -0.001137109 0.000648646 12 1 -0.000358794 -0.001021891 0.000235495 13 6 -0.000584462 -0.001022936 0.000673950 14 1 -0.000565602 0.000022831 0.000672984 15 1 -0.000679416 -0.000365235 -0.000188426 16 6 0.000594464 0.000511911 -0.000721547 17 1 -0.000124375 -0.000156898 0.000226770 18 1 -0.000570272 0.000270862 -0.000066028 19 6 0.001506734 -0.004124116 -0.002874526 20 6 -0.000284935 0.002648248 -0.001469805 21 8 0.000923463 -0.000261662 0.001525773 22 8 -0.001498987 0.002706686 0.000343516 23 8 0.000070366 -0.000630885 0.001057945 ------------------------------------------------------------------- Cartesian Forces: Max 0.013744418 RMS 0.003525220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013231388 RMS 0.001531833 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 24 30 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 --- -0.07144 0.00127 0.00200 0.00981 0.01062 Eigenvalues --- 0.01543 0.01752 0.01874 0.02055 0.02438 Eigenvalues --- 0.02822 0.03101 0.03271 0.03450 0.03708 Eigenvalues --- 0.03911 0.04514 0.05008 0.05155 0.05275 Eigenvalues --- 0.05749 0.06397 0.07117 0.07547 0.08515 Eigenvalues --- 0.08839 0.09605 0.09854 0.10464 0.10662 Eigenvalues --- 0.11012 0.13381 0.13720 0.14015 0.14960 Eigenvalues --- 0.16702 0.18543 0.22909 0.24084 0.25736 Eigenvalues --- 0.26147 0.28279 0.29006 0.29475 0.29513 Eigenvalues --- 0.29685 0.29728 0.29880 0.29982 0.30212 Eigenvalues --- 0.30541 0.31380 0.34098 0.36049 0.37267 Eigenvalues --- 0.37670 0.41445 0.41867 0.43145 0.53727 Eigenvalues --- 0.70589 0.74497 0.83577 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.57150 0.48746 0.18808 -0.14658 -0.14209 D6 D33 D34 D3 D65 1 -0.13889 0.13624 0.13069 -0.13004 -0.12973 RFO step: Lambda0=2.151926010D-04 Lambda=-1.92456733D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04123218 RMS(Int)= 0.00081549 Iteration 2 RMS(Cart)= 0.00113428 RMS(Int)= 0.00032222 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00032222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61965 -0.00733 0.00000 -0.02245 -0.02247 2.59718 R2 2.63200 -0.00100 0.00000 0.00365 0.00355 2.63556 R3 2.02767 -0.00073 0.00000 -0.00135 -0.00135 2.02632 R4 4.05801 0.00020 0.00000 0.13470 0.13464 4.19265 R5 2.02792 0.00079 0.00000 0.00114 0.00114 2.02906 R6 2.87176 0.00119 0.00000 -0.00367 -0.00349 2.86827 R7 2.56500 0.01323 0.00000 0.02165 0.02158 2.58659 R8 4.28650 -0.00219 0.00000 -0.07343 -0.07355 4.21294 R9 2.03338 -0.00141 0.00000 -0.00308 -0.00308 2.03030 R10 2.87166 -0.00146 0.00000 -0.00294 -0.00282 2.86884 R11 2.02619 0.00003 0.00000 0.00003 0.00003 2.02622 R12 2.01739 -0.00081 0.00000 -0.00412 -0.00412 2.01327 R13 2.58935 0.00486 0.00000 0.00025 0.00020 2.58954 R14 2.80129 0.00142 0.00000 -0.00394 -0.00381 2.79748 R15 2.01362 -0.00162 0.00000 -0.00005 -0.00005 2.01358 R16 2.78997 -0.00075 0.00000 0.00713 0.00716 2.79713 R17 2.04398 -0.00053 0.00000 0.00016 0.00016 2.04414 R18 2.05063 0.00000 0.00000 -0.00024 -0.00024 2.05039 R19 2.94975 0.00022 0.00000 -0.00153 -0.00113 2.94862 R20 2.04557 -0.00016 0.00000 -0.00122 -0.00122 2.04435 R21 2.04960 -0.00008 0.00000 0.00070 0.00070 2.05030 R22 2.62493 0.00046 0.00000 0.00694 0.00675 2.63169 R23 2.25499 -0.00272 0.00000 -0.00260 -0.00260 2.25239 R24 2.64521 0.00072 0.00000 -0.00776 -0.00799 2.63722 R25 2.25358 -0.00093 0.00000 -0.00220 -0.00220 2.25138 A1 2.07098 0.00114 0.00000 0.00364 0.00374 2.07472 A2 2.09715 -0.00136 0.00000 -0.00250 -0.00254 2.09461 A3 2.08713 0.00023 0.00000 -0.00140 -0.00150 2.08563 A4 1.72086 0.00066 0.00000 -0.01276 -0.01265 1.70820 A5 2.07532 -0.00136 0.00000 0.00578 0.00538 2.08070 A6 2.08859 0.00093 0.00000 0.00923 0.00879 2.09738 A7 1.71821 0.00045 0.00000 -0.00424 -0.00387 1.71434 A8 1.66766 -0.00049 0.00000 -0.02677 -0.02709 1.64057 A9 2.03049 0.00017 0.00000 0.00438 0.00415 2.03463 A10 1.71674 -0.00144 0.00000 -0.00254 -0.00236 1.71438 A11 2.07990 0.00144 0.00000 0.00021 -0.00003 2.07986 A12 2.10870 -0.00246 0.00000 -0.01398 -0.01422 2.09448 A13 1.72375 -0.00051 0.00000 -0.00610 -0.00589 1.71786 A14 1.59862 0.00244 0.00000 0.03871 0.03843 1.63705 A15 2.03319 0.00082 0.00000 0.00268 0.00265 2.03584 A16 2.07421 -0.00090 0.00000 0.00021 0.00025 2.07446 A17 2.08555 0.00025 0.00000 -0.00052 -0.00062 2.08493 A18 2.09753 0.00065 0.00000 -0.00221 -0.00225 2.09528 A19 1.56383 0.00037 0.00000 -0.01271 -0.01182 1.55200 A20 1.89198 0.00087 0.00000 -0.01311 -0.01435 1.87763 A21 1.69826 -0.00072 0.00000 -0.03890 -0.03841 1.65986 A22 2.20711 -0.00037 0.00000 0.00937 0.00847 2.21558 A23 2.08479 0.00071 0.00000 0.01757 0.01644 2.10123 A24 1.88434 -0.00058 0.00000 0.00424 0.00401 1.88835 A25 1.86258 -0.00116 0.00000 0.01830 0.01709 1.87967 A26 1.54919 0.00049 0.00000 0.01208 0.01271 1.56189 A27 1.61981 0.00085 0.00000 0.01838 0.01883 1.63864 A28 2.21376 0.00029 0.00000 0.00251 0.00162 2.21538 A29 1.88968 0.00044 0.00000 -0.00234 -0.00225 1.88743 A30 2.12406 -0.00083 0.00000 -0.01821 -0.01880 2.10526 A31 1.92807 -0.00017 0.00000 0.00418 0.00420 1.93227 A32 1.87333 0.00039 0.00000 -0.00842 -0.00845 1.86488 A33 1.95904 -0.00075 0.00000 0.00312 0.00308 1.96213 A34 1.86233 -0.00010 0.00000 0.00132 0.00134 1.86367 A35 1.93519 0.00069 0.00000 0.00307 0.00294 1.93813 A36 1.90205 -0.00004 0.00000 -0.00391 -0.00380 1.89825 A37 1.95999 0.00154 0.00000 0.00235 0.00240 1.96239 A38 1.92661 0.00029 0.00000 0.00308 0.00301 1.92962 A39 1.87040 -0.00123 0.00000 -0.00298 -0.00297 1.86742 A40 1.93452 -0.00091 0.00000 0.00495 0.00483 1.93935 A41 1.90512 -0.00011 0.00000 -0.00665 -0.00658 1.89854 A42 1.86339 0.00035 0.00000 -0.00140 -0.00138 1.86201 A43 1.85751 -0.00133 0.00000 -0.00465 -0.00446 1.85305 A44 2.27764 0.00222 0.00000 0.01220 0.01211 2.28974 A45 2.14803 -0.00089 0.00000 -0.00758 -0.00768 2.14035 A46 1.85366 -0.00103 0.00000 -0.00173 -0.00169 1.85197 A47 2.29946 0.00017 0.00000 -0.00410 -0.00412 2.29534 A48 2.13007 0.00085 0.00000 0.00582 0.00579 2.13586 A49 1.92719 0.00246 0.00000 0.00467 0.00464 1.93182 D1 -1.14279 0.00010 0.00000 0.01035 0.01090 -1.13189 D2 -2.96956 -0.00042 0.00000 0.02140 0.02164 -2.94792 D3 0.62803 0.00018 0.00000 -0.02660 -0.02661 0.60142 D4 1.74613 0.00017 0.00000 0.00898 0.00934 1.75548 D5 -0.08064 -0.00035 0.00000 0.02003 0.02007 -0.06056 D6 -2.76623 0.00024 0.00000 -0.02797 -0.02817 -2.79440 D7 -0.03482 0.00021 0.00000 0.02794 0.02795 -0.00688 D8 2.86476 0.00033 0.00000 0.01605 0.01587 2.88063 D9 -2.92523 0.00038 0.00000 0.02947 0.02966 -2.89557 D10 -0.02565 0.00050 0.00000 0.01758 0.01759 -0.00806 D11 -2.97061 0.00098 0.00000 -0.06091 -0.06082 -3.03142 D12 1.06798 0.00100 0.00000 -0.06237 -0.06168 1.00631 D13 -0.88221 0.00170 0.00000 -0.04751 -0.04749 -0.92970 D14 -0.85682 -0.00015 0.00000 -0.05937 -0.05947 -0.91630 D15 -3.10142 -0.00013 0.00000 -0.06082 -0.06034 3.12143 D16 1.23158 0.00057 0.00000 -0.04597 -0.04615 1.18543 D17 1.19769 0.00000 0.00000 -0.06152 -0.06155 1.13614 D18 -1.04690 0.00002 0.00000 -0.06298 -0.06241 -1.10931 D19 -2.99709 0.00072 0.00000 -0.04812 -0.04823 -3.04531 D20 -0.56472 -0.00101 0.00000 0.01778 0.01781 -0.54691 D21 -2.73307 -0.00117 0.00000 0.00732 0.00745 -2.72562 D22 1.52722 -0.00104 0.00000 0.00904 0.00919 1.53642 D23 1.23632 -0.00032 0.00000 -0.01132 -0.01163 1.22469 D24 -0.93203 -0.00048 0.00000 -0.02178 -0.02199 -0.95402 D25 -2.95492 -0.00035 0.00000 -0.02006 -0.02025 -2.97517 D26 3.02153 -0.00004 0.00000 -0.02934 -0.02948 2.99205 D27 0.85318 -0.00020 0.00000 -0.03981 -0.03984 0.81334 D28 -1.16971 -0.00007 0.00000 -0.03808 -0.03810 -1.20781 D29 1.10281 0.00097 0.00000 0.02351 0.02300 1.12581 D30 -1.79507 0.00090 0.00000 0.03524 0.03491 -1.76016 D31 2.93498 -0.00009 0.00000 0.01478 0.01457 2.94954 D32 0.03710 -0.00016 0.00000 0.02651 0.02648 0.06358 D33 -0.58871 -0.00048 0.00000 -0.01770 -0.01771 -0.60643 D34 2.79659 -0.00055 0.00000 -0.00598 -0.00580 2.79079 D35 -0.89139 0.00065 0.00000 -0.06261 -0.06315 -0.95453 D36 -3.13052 0.00040 0.00000 -0.07353 -0.07366 3.07901 D37 1.02896 0.00121 0.00000 -0.05593 -0.05590 0.97306 D38 -3.01033 -0.00033 0.00000 -0.06052 -0.06094 -3.07127 D39 1.03372 -0.00058 0.00000 -0.07144 -0.07145 0.96227 D40 -1.08999 0.00023 0.00000 -0.05383 -0.05369 -1.14368 D41 1.22876 -0.00157 0.00000 -0.06983 -0.07035 1.15841 D42 -1.01037 -0.00181 0.00000 -0.08075 -0.08086 -1.09123 D43 -3.13408 -0.00101 0.00000 -0.06314 -0.06310 3.08600 D44 2.74930 -0.00011 0.00000 0.01915 0.01900 2.76830 D45 -1.50983 -0.00010 0.00000 0.01816 0.01801 -1.49182 D46 0.57967 -0.00034 0.00000 0.00972 0.00969 0.58936 D47 0.99140 0.00044 0.00000 0.00040 0.00075 0.99215 D48 3.01546 0.00045 0.00000 -0.00059 -0.00025 3.01521 D49 -1.17822 0.00021 0.00000 -0.00903 -0.00857 -1.18679 D50 -0.76462 -0.00033 0.00000 -0.01290 -0.01293 -0.77755 D51 1.25944 -0.00032 0.00000 -0.01389 -0.01393 1.24551 D52 -2.93425 -0.00056 0.00000 -0.02233 -0.02225 -2.95649 D53 -0.10439 0.00191 0.00000 0.07403 0.07399 -0.03040 D54 1.66452 0.00174 0.00000 0.10633 0.10607 1.77059 D55 -1.82883 0.00125 0.00000 0.04747 0.04723 -1.78160 D56 -1.91413 0.00087 0.00000 0.09731 0.09768 -1.81645 D57 -0.14522 0.00070 0.00000 0.12961 0.12975 -0.01547 D58 2.64462 0.00021 0.00000 0.07076 0.07091 2.71552 D59 1.71776 0.00120 0.00000 0.02619 0.02640 1.74416 D60 -2.79651 0.00104 0.00000 0.05849 0.05847 -2.73804 D61 -0.00667 0.00055 0.00000 -0.00037 -0.00037 -0.00704 D62 1.87370 -0.00005 0.00000 -0.02729 -0.02797 1.84573 D63 -1.26258 0.00051 0.00000 -0.02209 -0.02262 -1.28520 D64 -2.77435 0.00009 0.00000 -0.06148 -0.06180 -2.83615 D65 0.37255 0.00064 0.00000 -0.05628 -0.05645 0.31610 D66 -0.08272 -0.00054 0.00000 0.00143 0.00163 -0.08109 D67 3.06418 0.00001 0.00000 0.00663 0.00698 3.07116 D68 -1.80306 0.00049 0.00000 -0.02610 -0.02527 -1.82833 D69 1.33717 0.00021 0.00000 -0.03019 -0.02956 1.30760 D70 0.09293 -0.00037 0.00000 -0.00028 -0.00048 0.09245 D71 -3.05003 -0.00064 0.00000 -0.00437 -0.00477 -3.05480 D72 2.90446 -0.00058 0.00000 -0.05072 -0.05026 2.85420 D73 -0.23850 -0.00085 0.00000 -0.05481 -0.05455 -0.29305 D74 -0.01150 -0.00113 0.00000 -0.01549 -0.01544 -0.02693 D75 2.15246 -0.00030 0.00000 -0.00602 -0.00603 2.14642 D76 -2.08312 -0.00048 0.00000 -0.00886 -0.00890 -2.09202 D77 -2.17716 -0.00087 0.00000 -0.02557 -0.02549 -2.20265 D78 -0.01321 -0.00004 0.00000 -0.01610 -0.01608 -0.02929 D79 2.03440 -0.00022 0.00000 -0.01895 -0.01895 2.01545 D80 2.06117 -0.00113 0.00000 -0.02661 -0.02652 2.03465 D81 -2.05806 -0.00030 0.00000 -0.01713 -0.01712 -2.07518 D82 -0.01045 -0.00048 0.00000 -0.01998 -0.01998 -0.03043 D83 0.14468 0.00055 0.00000 -0.00112 -0.00144 0.14324 D84 -3.00173 0.00007 0.00000 -0.00576 -0.00615 -3.00788 D85 -0.14856 -0.00026 0.00000 0.00083 0.00117 -0.14739 D86 2.99424 -0.00002 0.00000 0.00443 0.00498 2.99922 Item Value Threshold Converged? Maximum Force 0.013231 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.190626 0.001800 NO RMS Displacement 0.041123 0.001200 NO Predicted change in Energy=-1.034178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624467 -1.929937 0.124484 2 6 0 -1.307532 -2.178659 0.428966 3 6 0 -2.163455 0.398366 0.291191 4 6 0 -3.060294 -0.607187 0.050242 5 1 0 -3.239063 -2.711646 -0.276760 6 1 0 -4.001495 -0.387382 -0.413979 7 6 0 -0.400683 -1.273943 -1.382534 8 1 0 0.548643 -1.638431 -1.064809 9 6 0 -0.804062 0.034498 -1.437926 10 1 0 -0.236016 0.891936 -1.159545 11 1 0 -2.439331 1.411589 0.064069 12 1 0 -0.921785 -3.173984 0.313101 13 6 0 -1.066840 0.206389 1.323318 14 1 0 -0.248362 0.890425 1.143614 15 1 0 -1.491141 0.471639 2.286063 16 6 0 -0.560995 -1.268310 1.386952 17 1 0 0.504868 -1.322721 1.209975 18 1 0 -0.730734 -1.652917 2.387169 19 6 0 -1.218570 -2.050776 -2.341212 20 6 0 -1.887160 0.140798 -2.441180 21 8 0 -2.160977 -1.163531 -2.855098 22 8 0 -1.170074 -3.196450 -2.666375 23 8 0 -2.474755 1.083424 -2.871958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374368 0.000000 3 C 2.379353 2.718941 0.000000 4 C 1.394677 2.384350 1.368764 0.000000 5 H 1.072285 2.124367 3.339413 2.137203 0.000000 6 H 2.136732 3.343152 2.119684 1.072230 2.449965 7 C 2.765257 2.218653 2.950481 3.093693 3.368401 8 H 3.401179 2.443072 3.652773 3.915511 4.014914 9 C 3.100645 2.938849 2.229394 2.777947 3.849525 10 H 3.913617 3.619402 2.462370 3.418699 4.773196 11 H 3.347196 3.782063 1.074390 2.112166 4.213882 12 H 2.117157 1.073731 3.782051 3.351233 2.435461 13 C 2.902980 2.558564 1.518125 2.501296 3.974132 14 H 3.826087 3.324430 2.153213 3.368273 4.892512 15 H 3.424094 3.241388 2.106392 2.936835 4.444839 16 C 2.507886 1.517824 2.558589 2.910390 3.467450 17 H 3.367453 2.151139 3.305488 3.816719 4.261046 18 H 2.963564 2.107999 3.263982 3.461449 3.809087 19 C 2.840916 2.774555 3.717613 3.345885 2.963292 20 C 3.378490 3.735450 2.758357 2.853579 3.827374 21 O 3.111287 3.541741 3.512643 3.091810 3.194801 22 O 3.392374 3.261277 4.759906 4.202049 3.197813 23 O 4.252225 4.785362 3.251419 3.426408 4.660662 6 7 8 9 10 6 H 0.000000 7 C 3.832745 0.000000 8 H 4.763661 1.065374 0.000000 9 C 3.383790 1.370328 2.183510 0.000000 10 H 4.046154 2.183545 2.650928 1.065539 0.000000 11 H 2.430059 3.668900 4.416444 2.612753 2.573299 12 H 4.216445 2.599400 2.533519 3.657090 4.378432 13 C 3.461642 3.155437 3.422907 2.779041 2.706447 14 H 4.259683 3.330032 3.450719 2.775926 2.303193 15 H 3.785502 4.206514 4.454374 3.811990 3.691098 16 C 3.982013 2.774128 2.716509 3.120309 3.355134 17 H 4.880512 2.746544 2.297004 3.250649 3.326897 18 H 4.488417 3.803054 3.681462 4.181399 4.393200 19 C 3.771707 1.480362 2.218621 2.310002 3.319835 20 C 2.976396 2.309077 3.315598 1.480176 2.221052 21 O 3.154200 2.297666 3.282180 2.298884 3.287144 22 O 4.580512 2.436441 2.818941 3.475928 4.456220 23 O 3.245900 3.475246 4.451429 2.438834 2.825062 11 12 13 14 15 11 H 0.000000 12 H 4.836574 0.000000 13 C 2.218546 3.531076 0.000000 14 H 2.497474 4.202698 1.081714 0.000000 15 H 2.592264 4.184174 1.085019 1.739273 0.000000 16 C 3.529876 2.216962 1.560341 2.194786 2.168177 17 H 4.178261 2.503377 2.195744 2.338755 2.891668 18 H 4.208004 2.579129 2.168355 2.871880 2.258800 19 C 4.389032 2.897422 4.306575 4.662186 5.277172 20 C 2.862879 4.416536 3.853397 4.012275 4.755325 21 O 3.902596 3.951582 4.531332 4.885338 5.436359 22 O 5.504576 2.989887 5.244770 5.662872 6.171272 23 O 2.954522 5.539119 4.511292 4.595530 5.286488 16 17 18 19 20 16 C 0.000000 17 H 1.081825 0.000000 18 H 1.084973 1.738254 0.000000 19 C 3.865730 4.013879 4.770101 0.000000 20 C 4.289393 4.603761 5.278986 2.293470 0.000000 21 O 4.534965 4.863835 5.455865 1.392628 1.395556 22 O 4.529698 4.619781 5.302247 1.191911 3.420840 23 O 5.227948 5.597308 6.179611 3.418026 1.191378 21 22 23 21 O 0.000000 22 O 2.269419 0.000000 23 O 2.268821 4.479037 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 0.824769 -0.725629 1.422276 2 6 0 1.262856 -1.364110 0.286798 3 6 0 1.239640 1.354141 0.343500 4 6 0 0.809787 0.668738 1.447567 5 1 0 0.288856 -1.273090 2.172527 6 1 0 0.256242 1.176327 2.212823 7 6 0 -0.344968 -0.685287 -1.083065 8 1 0 0.052524 -1.326784 -1.835065 9 6 0 -0.338614 0.685025 -1.081840 10 1 0 0.076514 1.324022 -1.826638 11 1 0 1.066676 2.412861 0.284257 12 1 0 1.111162 -2.422573 0.189102 13 6 0 2.375936 0.801784 -0.498188 14 1 0 2.353372 1.222259 -1.494579 15 1 0 3.299744 1.136347 -0.037847 16 6 0 2.376098 -0.757763 -0.547962 17 1 0 2.324081 -1.115168 -1.567718 18 1 0 3.313096 -1.120180 -0.138260 19 6 0 -1.456269 -1.143152 -0.218865 20 6 0 -1.451895 1.150307 -0.224496 21 8 0 -2.003261 0.004249 0.350068 22 8 0 -1.867971 -2.236530 0.017095 23 8 0 -1.869557 2.242487 0.003718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374286 0.8960187 0.6731622 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 825.0134803264 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= 2.91D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009919 0.000539 -0.001984 Ang= 1.16 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) = -605.610325090 A.U. after 14 cycles NFock= 14 Conv=0.82D-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 0.001700909 -0.000958858 0.000739091 2 6 -0.001845498 0.001108587 -0.001378883 3 6 0.002401808 0.002423050 0.000422152 4 6 -0.001532777 -0.001859154 -0.000974178 5 1 0.000199675 -0.000081525 0.000075723 6 1 -0.000150880 -0.000044649 0.000262339 7 6 0.000596605 -0.000987131 0.001728656 8 1 0.000030191 0.000244067 -0.000313189 9 6 -0.001097385 0.001355470 0.000393800 10 1 -0.000074770 -0.000309579 -0.000672095 11 1 0.000194409 -0.000216755 0.000090539 12 1 -0.000265194 -0.000335192 0.000199793 13 6 -0.000086025 -0.000138812 0.000125894 14 1 -0.000116442 -0.000050828 -0.000044149 15 1 -0.000049918 0.000016064 -0.000055234 16 6 0.000097949 -0.000082642 0.000223415 17 1 -0.000018874 0.000085031 0.000035130 18 1 -0.000174969 -0.000028358 -0.000064974 19 6 0.000392945 -0.000578328 -0.000402252 20 6 0.000592878 -0.000543176 -0.000891687 21 8 -0.000142549 0.000191096 0.000329703 22 8 -0.000214522 0.000101765 -0.000120297 23 8 -0.000437565 0.000689858 0.000290701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423050 RMS 0.000774728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530328 RMS 0.000325498 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 18 24 29 30 34 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06573 0.00092 0.00441 0.00977 0.01070 Eigenvalues --- 0.01529 0.01720 0.01870 0.02045 0.02441 Eigenvalues --- 0.02829 0.03040 0.03248 0.03450 0.03700 Eigenvalues --- 0.03938 0.04493 0.05049 0.05155 0.05282 Eigenvalues --- 0.05721 0.06382 0.07203 0.07514 0.08504 Eigenvalues --- 0.08850 0.09563 0.09792 0.10465 0.10656 Eigenvalues --- 0.11016 0.13377 0.13699 0.13994 0.14973 Eigenvalues --- 0.16716 0.18791 0.22951 0.24103 0.25737 Eigenvalues --- 0.26149 0.28279 0.29008 0.29476 0.29528 Eigenvalues --- 0.29686 0.29729 0.29882 0.29985 0.30219 Eigenvalues --- 0.30563 0.31396 0.34194 0.36078 0.37546 Eigenvalues --- 0.37769 0.41598 0.41943 0.43296 0.53767 Eigenvalues --- 0.70588 0.74533 0.83676 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D65 1 0.56334 0.49593 0.18137 -0.14522 -0.14436 R7 D6 D58 D34 D33 1 -0.13833 -0.13662 0.13566 0.13272 0.13259 RFO step: Lambda0=7.482037173D-06 Lambda=-1.08021217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01865173 RMS(Int)= 0.00015031 Iteration 2 RMS(Cart)= 0.00020861 RMS(Int)= 0.00004454 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59718 -0.00191 0.00000 -0.00705 -0.00704 2.59014 R2 2.63556 0.00020 0.00000 0.00290 0.00292 2.63847 R3 2.02632 -0.00008 0.00000 -0.00039 -0.00039 2.02593 R4 4.19265 -0.00016 0.00000 0.01300 0.01299 4.20564 R5 2.02906 0.00019 0.00000 0.00088 0.00088 2.02994 R6 2.86827 0.00028 0.00000 0.00041 0.00043 2.86870 R7 2.58659 0.00253 0.00000 0.00495 0.00496 2.59155 R8 4.21294 -0.00038 0.00000 -0.00388 -0.00389 4.20905 R9 2.03030 -0.00027 0.00000 -0.00065 -0.00065 2.02966 R10 2.86884 -0.00035 0.00000 -0.00047 -0.00047 2.86837 R11 2.02622 0.00001 0.00000 -0.00021 -0.00021 2.02601 R12 2.01327 -0.00015 0.00000 -0.00064 -0.00064 2.01263 R13 2.58954 0.00097 0.00000 0.00114 0.00109 2.59063 R14 2.79748 0.00044 0.00000 0.00054 0.00053 2.79801 R15 2.01358 -0.00046 0.00000 -0.00109 -0.00109 2.01249 R16 2.79713 -0.00002 0.00000 0.00129 0.00128 2.79841 R17 2.04414 -0.00011 0.00000 -0.00021 -0.00021 2.04393 R18 2.05039 -0.00003 0.00000 -0.00009 -0.00009 2.05030 R19 2.94862 0.00002 0.00000 -0.00102 -0.00100 2.94762 R20 2.04435 -0.00003 0.00000 -0.00036 -0.00036 2.04399 R21 2.05030 -0.00002 0.00000 -0.00023 -0.00023 2.05007 R22 2.63169 0.00041 0.00000 0.00240 0.00241 2.63410 R23 2.25239 -0.00007 0.00000 0.00050 0.00050 2.25289 R24 2.63722 0.00005 0.00000 -0.00283 -0.00282 2.63440 R25 2.25138 0.00066 0.00000 0.00239 0.00239 2.25376 A1 2.07472 0.00025 0.00000 -0.00069 -0.00073 2.07399 A2 2.09461 -0.00032 0.00000 0.00065 0.00066 2.09527 A3 2.08563 0.00008 0.00000 0.00032 0.00033 2.08596 A4 1.70820 0.00028 0.00000 0.00353 0.00352 1.71172 A5 2.08070 -0.00037 0.00000 -0.00150 -0.00151 2.07919 A6 2.09738 0.00025 0.00000 -0.00067 -0.00071 2.09667 A7 1.71434 0.00012 0.00000 0.00302 0.00307 1.71741 A8 1.64057 -0.00013 0.00000 0.00034 0.00028 1.64086 A9 2.03463 0.00002 0.00000 -0.00058 -0.00055 2.03408 A10 1.71438 -0.00025 0.00000 -0.00367 -0.00368 1.71070 A11 2.07986 0.00027 0.00000 -0.00068 -0.00069 2.07918 A12 2.09448 -0.00040 0.00000 0.00340 0.00337 2.09785 A13 1.71786 -0.00012 0.00000 -0.00078 -0.00073 1.71713 A14 1.63705 0.00042 0.00000 0.00122 0.00116 1.63822 A15 2.03584 0.00010 0.00000 -0.00136 -0.00132 2.03452 A16 2.07446 -0.00033 0.00000 -0.00094 -0.00098 2.07348 A17 2.08493 0.00012 0.00000 0.00112 0.00113 2.08606 A18 2.09528 0.00023 0.00000 0.00044 0.00046 2.09574 A19 1.55200 0.00020 0.00000 0.00829 0.00836 1.56036 A20 1.87763 0.00016 0.00000 0.00031 0.00011 1.87775 A21 1.65986 -0.00011 0.00000 -0.01252 -0.01242 1.64744 A22 2.21558 -0.00009 0.00000 0.00026 0.00025 2.21583 A23 2.10123 0.00014 0.00000 0.00100 0.00102 2.10225 A24 1.88835 -0.00015 0.00000 -0.00035 -0.00035 1.88801 A25 1.87967 -0.00028 0.00000 -0.00102 -0.00120 1.87846 A26 1.56189 0.00008 0.00000 -0.00279 -0.00272 1.55917 A27 1.63864 0.00026 0.00000 0.00913 0.00920 1.64784 A28 2.21538 0.00000 0.00000 -0.00187 -0.00188 2.21350 A29 1.88743 0.00008 0.00000 0.00007 0.00009 1.88752 A30 2.10526 -0.00011 0.00000 0.00010 0.00009 2.10536 A31 1.93227 -0.00005 0.00000 -0.00118 -0.00113 1.93114 A32 1.86488 0.00006 0.00000 0.00026 0.00031 1.86519 A33 1.96213 -0.00014 0.00000 0.00012 -0.00004 1.96209 A34 1.86367 -0.00001 0.00000 0.00000 -0.00002 1.86365 A35 1.93813 0.00014 0.00000 0.00072 0.00075 1.93888 A36 1.89825 0.00001 0.00000 0.00008 0.00014 1.89839 A37 1.96239 0.00026 0.00000 -0.00001 -0.00015 1.96224 A38 1.92962 0.00007 0.00000 0.00193 0.00199 1.93160 A39 1.86742 -0.00024 0.00000 -0.00324 -0.00321 1.86421 A40 1.93935 -0.00022 0.00000 -0.00064 -0.00062 1.93873 A41 1.89854 0.00003 0.00000 -0.00009 -0.00003 1.89851 A42 1.86201 0.00009 0.00000 0.00202 0.00200 1.86402 A43 1.85305 -0.00024 0.00000 -0.00103 -0.00104 1.85200 A44 2.28974 0.00040 0.00000 0.00343 0.00344 2.29319 A45 2.14035 -0.00017 0.00000 -0.00240 -0.00239 2.13796 A46 1.85197 -0.00008 0.00000 0.00005 0.00003 1.85200 A47 2.29534 -0.00036 0.00000 -0.00387 -0.00386 2.29148 A48 2.13586 0.00043 0.00000 0.00381 0.00382 2.13968 A49 1.93182 0.00036 0.00000 0.00085 0.00085 1.93268 D1 -1.13189 0.00004 0.00000 0.00110 0.00117 -1.13072 D2 -2.94792 -0.00017 0.00000 -0.00419 -0.00418 -2.95211 D3 0.60142 0.00011 0.00000 0.00351 0.00348 0.60491 D4 1.75548 0.00010 0.00000 0.00232 0.00237 1.75785 D5 -0.06056 -0.00011 0.00000 -0.00297 -0.00298 -0.06354 D6 -2.79440 0.00017 0.00000 0.00473 0.00469 -2.78971 D7 -0.00688 -0.00002 0.00000 0.00645 0.00645 -0.00042 D8 2.88063 0.00013 0.00000 0.00921 0.00920 2.88983 D9 -2.89557 -0.00002 0.00000 0.00519 0.00520 -2.89037 D10 -0.00806 0.00013 0.00000 0.00795 0.00795 -0.00011 D11 -3.03142 0.00022 0.00000 -0.02050 -0.02050 -3.05192 D12 1.00631 0.00020 0.00000 -0.02409 -0.02409 0.98222 D13 -0.92970 0.00037 0.00000 -0.01911 -0.01914 -0.94884 D14 -0.91630 -0.00006 0.00000 -0.02041 -0.02039 -0.93669 D15 3.12143 -0.00008 0.00000 -0.02400 -0.02398 3.09745 D16 1.18543 0.00009 0.00000 -0.01903 -0.01903 1.16640 D17 1.13614 -0.00005 0.00000 -0.02047 -0.02042 1.11572 D18 -1.10931 -0.00007 0.00000 -0.02406 -0.02401 -1.13332 D19 -3.04531 0.00010 0.00000 -0.01908 -0.01906 -3.06438 D20 -0.54691 -0.00031 0.00000 -0.02433 -0.02435 -0.57125 D21 -2.72562 -0.00027 0.00000 -0.02496 -0.02494 -2.75056 D22 1.53642 -0.00028 0.00000 -0.02654 -0.02654 1.50988 D23 1.22469 -0.00002 0.00000 -0.02011 -0.02018 1.20451 D24 -0.95402 0.00002 0.00000 -0.02075 -0.02077 -0.97479 D25 -2.97517 0.00001 0.00000 -0.02233 -0.02238 -2.99755 D26 2.99205 0.00005 0.00000 -0.01662 -0.01665 2.97540 D27 0.81334 0.00009 0.00000 -0.01725 -0.01725 0.79610 D28 -1.20781 0.00008 0.00000 -0.01883 -0.01885 -1.22666 D29 1.12581 0.00020 0.00000 0.00404 0.00397 1.12978 D30 -1.76016 0.00007 0.00000 0.00116 0.00111 -1.75905 D31 2.94954 -0.00001 0.00000 0.00067 0.00066 2.95020 D32 0.06358 -0.00014 0.00000 -0.00221 -0.00220 0.06137 D33 -0.60643 -0.00005 0.00000 0.00402 0.00404 -0.60239 D34 2.79079 -0.00017 0.00000 0.00114 0.00118 2.79197 D35 -0.95453 0.00007 0.00000 -0.02672 -0.02674 -0.98127 D36 3.07901 0.00011 0.00000 -0.02333 -0.02333 3.05568 D37 0.97306 0.00021 0.00000 -0.02350 -0.02349 0.94956 D38 -3.07127 -0.00012 0.00000 -0.02485 -0.02488 -3.09615 D39 0.96227 -0.00008 0.00000 -0.02146 -0.02147 0.94080 D40 -1.14368 0.00001 0.00000 -0.02163 -0.02164 -1.16532 D41 1.15841 -0.00029 0.00000 -0.02359 -0.02365 1.13476 D42 -1.09123 -0.00025 0.00000 -0.02020 -0.02024 -1.11148 D43 3.08600 -0.00016 0.00000 -0.02036 -0.02041 3.06559 D44 2.76830 -0.00008 0.00000 -0.02427 -0.02430 2.74400 D45 -1.49182 -0.00008 0.00000 -0.02473 -0.02474 -1.51656 D46 0.58936 -0.00012 0.00000 -0.02439 -0.02439 0.56497 D47 0.99215 0.00003 0.00000 -0.02135 -0.02133 0.97082 D48 3.01521 0.00003 0.00000 -0.02182 -0.02177 2.99345 D49 -1.18679 0.00000 0.00000 -0.02148 -0.02142 -1.20821 D50 -0.77755 -0.00007 0.00000 -0.02088 -0.02089 -0.79844 D51 1.24551 -0.00007 0.00000 -0.02134 -0.02133 1.22418 D52 -2.95649 -0.00011 0.00000 -0.02101 -0.02098 -2.97747 D53 -0.03040 0.00043 0.00000 0.03007 0.03004 -0.00035 D54 1.77059 0.00031 0.00000 0.02449 0.02442 1.79502 D55 -1.78160 0.00022 0.00000 0.02021 0.02017 -1.76143 D56 -1.81645 0.00007 0.00000 0.01854 0.01859 -1.79787 D57 -0.01547 -0.00005 0.00000 0.01297 0.01297 -0.00250 D58 2.71552 -0.00014 0.00000 0.00868 0.00871 2.72424 D59 1.74416 0.00031 0.00000 0.01600 0.01601 1.76018 D60 -2.73804 0.00019 0.00000 0.01042 0.01040 -2.72764 D61 -0.00704 0.00010 0.00000 0.00614 0.00614 -0.00090 D62 1.84573 -0.00004 0.00000 -0.01104 -0.01115 1.83458 D63 -1.28520 0.00002 0.00000 -0.01247 -0.01256 -1.29776 D64 -2.83615 0.00013 0.00000 -0.00865 -0.00865 -2.84480 D65 0.31610 0.00020 0.00000 -0.01008 -0.01006 0.30604 D66 -0.08109 -0.00014 0.00000 -0.00649 -0.00647 -0.08756 D67 3.07116 -0.00007 0.00000 -0.00792 -0.00788 3.06328 D68 -1.82833 0.00018 0.00000 -0.00573 -0.00560 -1.83394 D69 1.30760 -0.00008 0.00000 -0.00871 -0.00860 1.29900 D70 0.09245 0.00000 0.00000 -0.00340 -0.00342 0.08903 D71 -3.05480 -0.00026 0.00000 -0.00638 -0.00641 -3.06121 D72 2.85420 -0.00006 0.00000 -0.00791 -0.00791 2.84629 D73 -0.29305 -0.00032 0.00000 -0.01089 -0.01091 -0.30396 D74 -0.02693 -0.00014 0.00000 0.03072 0.03071 0.00377 D75 2.14642 -0.00002 0.00000 0.03277 0.03274 2.17916 D76 -2.09202 -0.00002 0.00000 0.03481 0.03480 -2.05722 D77 -2.20265 -0.00008 0.00000 0.03163 0.03165 -2.17100 D78 -0.02929 0.00005 0.00000 0.03368 0.03368 0.00439 D79 2.01545 0.00005 0.00000 0.03572 0.03575 2.05120 D80 2.03465 -0.00016 0.00000 0.03117 0.03116 2.06581 D81 -2.07518 -0.00003 0.00000 0.03322 0.03319 -2.04199 D82 -0.03043 -0.00003 0.00000 0.03526 0.03526 0.00482 D83 0.14324 0.00018 0.00000 0.00450 0.00447 0.14771 D84 -3.00788 0.00013 0.00000 0.00582 0.00577 -3.00211 D85 -0.14739 -0.00014 0.00000 -0.00089 -0.00086 -0.14825 D86 2.99922 0.00010 0.00000 0.00178 0.00184 3.00106 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.075996 0.001800 NO RMS Displacement 0.018650 0.001200 NO Predicted change in Energy=-5.203190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628043 -1.925293 0.118226 2 6 0 -1.315967 -2.179030 0.422759 3 6 0 -2.155979 0.402773 0.298131 4 6 0 -3.059979 -0.599127 0.053832 5 1 0 -3.244404 -2.701931 -0.289550 6 1 0 -4.003115 -0.372272 -0.402757 7 6 0 -0.392781 -1.258861 -1.381125 8 1 0 0.560123 -1.607617 -1.057636 9 6 0 -0.815856 0.043596 -1.444303 10 1 0 -0.257012 0.909921 -1.177248 11 1 0 -2.429015 1.418166 0.079025 12 1 0 -0.934724 -3.176115 0.302865 13 6 0 -1.051436 0.202094 1.319726 14 1 0 -0.223748 0.869893 1.122645 15 1 0 -1.459522 0.485261 2.284320 16 6 0 -0.571402 -1.280186 1.393419 17 1 0 0.496549 -1.351492 1.237443 18 1 0 -0.769022 -1.662123 2.389395 19 6 0 -1.197276 -2.052691 -2.337646 20 6 0 -1.904648 0.126867 -2.444568 21 8 0 -2.157424 -1.182408 -2.851154 22 8 0 -1.129859 -3.197141 -2.664711 23 8 0 -2.509738 1.060906 -2.873320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370644 0.000000 3 C 2.382247 2.717877 0.000000 4 C 1.396221 2.381970 1.371387 0.000000 5 H 1.072077 2.121245 3.342039 2.138623 0.000000 6 H 2.138719 3.341648 2.122228 1.072120 2.452706 7 C 2.772829 2.225529 2.947846 3.099725 3.377238 8 H 3.412913 2.457193 3.641014 3.918872 4.032606 9 C 3.098715 2.945521 2.227333 2.773732 3.843073 10 H 3.916437 3.636348 2.457645 3.413123 4.770534 11 H 3.349606 3.781117 1.074047 2.113817 4.216148 12 H 2.113286 1.074198 3.781525 3.349567 2.431137 13 C 2.907759 2.558178 1.517875 2.505731 3.978974 14 H 3.821329 3.313414 2.152102 3.368173 4.886367 15 H 3.445021 3.253377 2.106372 2.951684 4.468646 16 C 2.504406 1.518050 2.557907 2.907121 3.463911 17 H 3.368230 2.152613 3.315971 3.823073 4.260297 18 H 2.946765 2.105707 3.249743 3.439957 3.792818 19 C 2.845107 2.765842 3.727698 3.361797 2.967650 20 C 3.361930 3.726294 2.767975 2.846727 3.800150 21 O 3.096866 3.524175 3.525734 3.097380 3.170535 22 O 3.406889 3.256326 4.773965 4.226762 3.218373 23 O 4.228561 4.773511 3.258279 3.409793 4.623261 6 7 8 9 10 6 H 0.000000 7 C 3.844184 0.000000 8 H 4.772639 1.065037 0.000000 9 C 3.378814 1.370904 2.183881 0.000000 10 H 4.034494 2.182571 2.649531 1.064963 0.000000 11 H 2.432195 3.666709 4.402534 2.610029 2.560103 12 H 4.215977 2.608714 2.558461 3.665142 4.398377 13 C 3.465437 3.140512 3.394706 2.778574 2.714223 14 H 4.260686 3.290750 3.392069 2.760902 2.300481 15 H 3.798106 4.197069 4.430325 3.809462 3.689013 16 C 3.978342 2.780369 2.719417 3.140831 3.391716 17 H 4.888365 2.767019 2.310202 3.295519 3.393019 18 H 4.463092 3.810643 3.694810 4.196298 4.427020 19 C 3.800044 1.480644 2.219227 2.310402 3.317784 20 C 2.970133 2.310172 3.317697 1.480855 2.221256 21 O 3.171363 2.297997 3.283683 2.298286 3.285022 22 O 4.620814 2.438812 2.822290 3.477121 4.454478 23 O 3.223019 3.476991 4.454410 2.438492 2.823868 11 12 13 14 15 11 H 0.000000 12 H 4.836365 0.000000 13 C 2.217181 3.529862 0.000000 14 H 2.500589 4.188999 1.081603 0.000000 15 H 2.583322 4.196100 1.084970 1.739129 0.000000 16 C 3.529795 2.217174 1.559813 2.194772 2.167779 17 H 4.191880 2.500246 2.194689 2.338067 2.880248 18 H 4.193038 2.583261 2.167776 2.883242 2.258116 19 C 4.405034 2.881547 4.299034 4.632803 5.279445 20 C 2.882869 4.404411 3.860510 4.012795 4.763293 21 O 3.927174 3.926538 4.531699 4.872589 5.444381 22 O 5.524215 2.974059 5.238004 5.630797 6.177513 23 O 2.974977 5.524597 4.521707 4.607599 5.294862 16 17 18 19 20 16 C 0.000000 17 H 1.081635 0.000000 18 H 1.084850 1.739298 0.000000 19 C 3.861259 4.017709 4.762443 0.000000 20 C 4.299707 4.637726 5.278004 2.293966 0.000000 21 O 4.532265 4.877375 5.442531 1.393903 1.394062 22 O 4.522721 4.612856 5.294382 1.192176 3.420204 23 O 5.238598 5.635229 6.175852 3.421109 1.192640 21 22 23 21 O 0.000000 22 O 2.269317 0.000000 23 O 2.270920 4.480910 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 0.815770 -0.699570 1.433651 2 6 0 1.250813 -1.359063 0.313618 3 6 0 1.252565 1.358812 0.316794 4 6 0 0.816242 0.696649 1.435661 5 1 0 0.271557 -1.228662 2.190779 6 1 0 0.272308 1.224041 2.194234 7 6 0 -0.343532 -0.684912 -1.085154 8 1 0 0.059300 -1.324938 -1.835086 9 6 0 -0.342869 0.685991 -1.084247 10 1 0 0.063136 1.324590 -1.833579 11 1 0 1.091833 2.417996 0.240155 12 1 0 1.090699 -2.418366 0.235265 13 6 0 2.376801 0.780211 -0.523002 14 1 0 2.338395 1.169004 -1.531581 15 1 0 3.307031 1.129988 -0.087700 16 6 0 2.377646 -0.779601 -0.522413 17 1 0 2.344082 -1.169057 -1.530943 18 1 0 3.306004 -1.128121 -0.082431 19 6 0 -1.454357 -1.146784 -0.221992 20 6 0 -1.454360 1.147181 -0.221216 21 8 0 -2.000575 -0.000093 0.352213 22 8 0 -1.869511 -2.239781 0.011010 23 8 0 -1.868998 2.241129 0.010614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366976 0.8957718 0.6729626 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 824.8494003263 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= 2.91D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004292 -0.000018 0.000863 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610365656 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.001012837 0.000987808 -0.000256309 2 6 0.001210935 -0.000410839 0.000055615 3 6 0.000340259 0.000343961 -0.000509497 4 6 0.000403566 -0.000892345 0.000178416 5 1 -0.000058520 -0.000068027 0.000021045 6 1 -0.000032575 0.000069875 0.000060020 7 6 -0.000392959 -0.000568559 0.000614446 8 1 0.000141340 0.000098489 -0.000064611 9 6 -0.000454668 -0.000086476 0.000428567 10 1 -0.000007174 0.000186079 -0.000337371 11 1 -0.000019058 0.000014580 0.000034070 12 1 -0.000033114 0.000088218 -0.000009492 13 6 -0.000260592 -0.000087465 0.000111692 14 1 -0.000020399 0.000050082 0.000016824 15 1 0.000002434 0.000045574 -0.000008578 16 6 -0.000203191 -0.000064247 -0.000108343 17 1 -0.000001809 -0.000056662 -0.000020604 18 1 0.000061346 -0.000032930 0.000077541 19 6 0.000299123 -0.000641435 -0.000595557 20 6 -0.000136908 0.001478950 -0.000593239 21 8 -0.000335072 0.000333761 -0.000080659 22 8 -0.000053741 0.000729221 0.000399358 23 8 0.000563613 -0.001517614 0.000586665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517614 RMS 0.000452406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685404 RMS 0.000190046 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 18 25 29 30 34 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06695 0.00019 0.00418 0.00945 0.01160 Eigenvalues --- 0.01513 0.01701 0.01866 0.02064 0.02440 Eigenvalues --- 0.02833 0.03067 0.03282 0.03477 0.03700 Eigenvalues --- 0.03932 0.04544 0.05040 0.05154 0.05290 Eigenvalues --- 0.05707 0.06375 0.07201 0.07523 0.08542 Eigenvalues --- 0.08855 0.09572 0.09779 0.10470 0.10669 Eigenvalues --- 0.10991 0.13340 0.13676 0.13979 0.14969 Eigenvalues --- 0.16732 0.18893 0.22971 0.24076 0.25762 Eigenvalues --- 0.26154 0.28280 0.29011 0.29476 0.29542 Eigenvalues --- 0.29687 0.29730 0.29882 0.29986 0.30220 Eigenvalues --- 0.30562 0.31422 0.34220 0.36087 0.37589 Eigenvalues --- 0.37845 0.41469 0.41956 0.43317 0.53797 Eigenvalues --- 0.70569 0.74477 0.83793 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 0.55018 0.51069 0.18196 -0.14841 0.13884 R7 D34 D6 D3 D65 1 -0.13717 0.13473 -0.13327 -0.12582 -0.12503 RFO step: Lambda0=1.308196103D-05 Lambda=-2.65294427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01594491 RMS(Int)= 0.00011765 Iteration 2 RMS(Cart)= 0.00015735 RMS(Int)= 0.00002909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59014 0.00081 0.00000 0.00208 0.00207 2.59222 R2 2.63847 -0.00066 0.00000 -0.00043 -0.00044 2.63803 R3 2.02593 0.00007 0.00000 0.00024 0.00024 2.02617 R4 4.20564 -0.00024 0.00000 0.02886 0.02886 4.23450 R5 2.02994 -0.00009 0.00000 -0.00124 -0.00124 2.02870 R6 2.86870 -0.00014 0.00000 -0.00197 -0.00194 2.86676 R7 2.59155 0.00012 0.00000 -0.00364 -0.00364 2.58790 R8 4.20905 -0.00025 0.00000 -0.00467 -0.00469 4.20436 R9 2.02966 0.00001 0.00000 0.00049 0.00049 2.03014 R10 2.86837 -0.00004 0.00000 0.00030 0.00030 2.86866 R11 2.02601 0.00002 0.00000 0.00092 0.00092 2.02693 R12 2.01263 0.00007 0.00000 0.00033 0.00033 2.01295 R13 2.59063 0.00024 0.00000 -0.00315 -0.00318 2.58745 R14 2.79801 0.00000 0.00000 -0.00136 -0.00136 2.79665 R15 2.01249 0.00006 0.00000 0.00127 0.00127 2.01376 R16 2.79841 -0.00016 0.00000 0.00087 0.00086 2.79927 R17 2.04393 0.00001 0.00000 0.00039 0.00039 2.04433 R18 2.05030 0.00000 0.00000 -0.00017 -0.00017 2.05013 R19 2.94762 0.00018 0.00000 0.00114 0.00117 2.94879 R20 2.04399 0.00000 0.00000 0.00016 0.00016 2.04415 R21 2.05007 0.00007 0.00000 0.00071 0.00071 2.05078 R22 2.63410 0.00022 0.00000 0.00216 0.00217 2.63626 R23 2.25289 -0.00081 0.00000 -0.00141 -0.00141 2.25147 R24 2.63440 -0.00015 0.00000 0.00003 0.00004 2.63443 R25 2.25376 -0.00169 0.00000 -0.00377 -0.00377 2.24999 A1 2.07399 -0.00005 0.00000 0.00085 0.00083 2.07481 A2 2.09527 0.00003 0.00000 0.00099 0.00101 2.09628 A3 2.08596 0.00002 0.00000 -0.00151 -0.00150 2.08445 A4 1.71172 -0.00009 0.00000 -0.00536 -0.00537 1.70636 A5 2.07919 0.00009 0.00000 0.00417 0.00414 2.08333 A6 2.09667 -0.00015 0.00000 -0.00372 -0.00376 2.09291 A7 1.71741 0.00003 0.00000 -0.00445 -0.00441 1.71300 A8 1.64086 0.00007 0.00000 -0.00157 -0.00162 1.63923 A9 2.03408 0.00006 0.00000 0.00413 0.00415 2.03823 A10 1.71070 0.00001 0.00000 -0.00069 -0.00068 1.71002 A11 2.07918 0.00005 0.00000 0.00018 0.00018 2.07936 A12 2.09785 -0.00014 0.00000 0.00106 0.00102 2.09887 A13 1.71713 0.00000 0.00000 0.00129 0.00132 1.71845 A14 1.63822 0.00008 0.00000 -0.00149 -0.00154 1.63668 A15 2.03452 0.00005 0.00000 -0.00088 -0.00083 2.03368 A16 2.07348 0.00023 0.00000 0.00330 0.00327 2.07674 A17 2.08606 -0.00005 0.00000 -0.00135 -0.00134 2.08472 A18 2.09574 -0.00018 0.00000 -0.00273 -0.00272 2.09302 A19 1.56036 -0.00003 0.00000 -0.00489 -0.00485 1.55551 A20 1.87775 0.00007 0.00000 -0.00004 -0.00012 1.87763 A21 1.64744 0.00011 0.00000 -0.00751 -0.00746 1.63998 A22 2.21583 0.00000 0.00000 0.00056 0.00051 2.21634 A23 2.10225 0.00007 0.00000 0.00322 0.00318 2.10543 A24 1.88801 -0.00012 0.00000 0.00145 0.00146 1.88946 A25 1.87846 -0.00005 0.00000 0.00107 0.00097 1.87944 A26 1.55917 0.00005 0.00000 0.00004 0.00009 1.55927 A27 1.64784 0.00004 0.00000 0.00701 0.00705 1.65489 A28 2.21350 0.00009 0.00000 0.00426 0.00422 2.21772 A29 1.88752 0.00003 0.00000 -0.00031 -0.00030 1.88722 A30 2.10536 -0.00015 0.00000 -0.00752 -0.00753 2.09783 A31 1.93114 -0.00005 0.00000 -0.00068 -0.00063 1.93051 A32 1.86519 0.00000 0.00000 0.00132 0.00134 1.86653 A33 1.96209 0.00004 0.00000 0.00075 0.00062 1.96271 A34 1.86365 -0.00002 0.00000 -0.00103 -0.00105 1.86259 A35 1.93888 0.00000 0.00000 -0.00027 -0.00025 1.93863 A36 1.89839 0.00003 0.00000 -0.00010 -0.00005 1.89834 A37 1.96224 0.00000 0.00000 0.00211 0.00202 1.96425 A38 1.93160 -0.00004 0.00000 0.00097 0.00099 1.93259 A39 1.86421 0.00001 0.00000 -0.00208 -0.00204 1.86217 A40 1.93873 0.00003 0.00000 0.00090 0.00093 1.93966 A41 1.89851 0.00002 0.00000 -0.00157 -0.00155 1.89696 A42 1.86402 -0.00002 0.00000 -0.00066 -0.00067 1.86335 A43 1.85200 0.00003 0.00000 -0.00020 -0.00021 1.85180 A44 2.29319 -0.00014 0.00000 -0.00126 -0.00126 2.29193 A45 2.13796 0.00011 0.00000 0.00142 0.00142 2.13938 A46 1.85200 0.00011 0.00000 0.00058 0.00057 1.85256 A47 2.29148 0.00027 0.00000 0.00174 0.00175 2.29322 A48 2.13968 -0.00038 0.00000 -0.00235 -0.00235 2.13733 A49 1.93268 -0.00007 0.00000 -0.00140 -0.00139 1.93128 D1 -1.13072 0.00004 0.00000 -0.00138 -0.00135 -1.13207 D2 -2.95211 0.00004 0.00000 0.00594 0.00596 -2.94614 D3 0.60491 0.00003 0.00000 -0.00741 -0.00741 0.59750 D4 1.75785 0.00005 0.00000 -0.00013 -0.00011 1.75774 D5 -0.06354 0.00004 0.00000 0.00720 0.00721 -0.05633 D6 -2.78971 0.00004 0.00000 -0.00616 -0.00617 -2.79587 D7 -0.00042 0.00003 0.00000 0.01311 0.01311 0.01269 D8 2.88983 0.00002 0.00000 0.00928 0.00928 2.89911 D9 -2.89037 0.00002 0.00000 0.01149 0.01151 -2.87886 D10 -0.00011 0.00001 0.00000 0.00766 0.00767 0.00756 D11 -3.05192 -0.00011 0.00000 -0.01950 -0.01951 -3.07143 D12 0.98222 -0.00011 0.00000 -0.01814 -0.01811 0.96411 D13 -0.94884 -0.00004 0.00000 -0.01692 -0.01691 -0.96574 D14 -0.93669 -0.00003 0.00000 -0.01768 -0.01768 -0.95437 D15 3.09745 -0.00003 0.00000 -0.01631 -0.01628 3.08117 D16 1.16640 0.00004 0.00000 -0.01509 -0.01508 1.15132 D17 1.11572 0.00005 0.00000 -0.01446 -0.01445 1.10128 D18 -1.13332 0.00004 0.00000 -0.01310 -0.01305 -1.14637 D19 -3.06438 0.00012 0.00000 -0.01188 -0.01185 -3.07622 D20 -0.57125 0.00002 0.00000 -0.01366 -0.01364 -0.58490 D21 -2.75056 0.00001 0.00000 -0.01716 -0.01714 -2.76769 D22 1.50988 0.00005 0.00000 -0.01570 -0.01570 1.49418 D23 1.20451 -0.00007 0.00000 -0.02161 -0.02161 1.18290 D24 -0.97479 -0.00008 0.00000 -0.02511 -0.02511 -0.99990 D25 -2.99755 -0.00004 0.00000 -0.02365 -0.02366 -3.02121 D26 2.97540 0.00001 0.00000 -0.02675 -0.02674 2.94866 D27 0.79610 0.00000 0.00000 -0.03025 -0.03024 0.76586 D28 -1.22666 0.00004 0.00000 -0.02879 -0.02880 -1.25545 D29 1.12978 -0.00001 0.00000 -0.00026 -0.00029 1.12949 D30 -1.75905 -0.00002 0.00000 0.00338 0.00335 -1.75570 D31 2.95020 0.00000 0.00000 0.00090 0.00090 2.95110 D32 0.06137 -0.00001 0.00000 0.00454 0.00455 0.06592 D33 -0.60239 -0.00008 0.00000 0.00168 0.00170 -0.60068 D34 2.79197 -0.00009 0.00000 0.00532 0.00535 2.79732 D35 -0.98127 0.00006 0.00000 -0.01599 -0.01602 -0.99729 D36 3.05568 -0.00004 0.00000 -0.02085 -0.02084 3.03484 D37 0.94956 0.00010 0.00000 -0.01353 -0.01353 0.93603 D38 -3.09615 0.00001 0.00000 -0.01633 -0.01637 -3.11251 D39 0.94080 -0.00009 0.00000 -0.02119 -0.02119 0.91961 D40 -1.16532 0.00005 0.00000 -0.01387 -0.01388 -1.17919 D41 1.13476 -0.00006 0.00000 -0.01533 -0.01541 1.11936 D42 -1.11148 -0.00016 0.00000 -0.02019 -0.02022 -1.13170 D43 3.06559 -0.00002 0.00000 -0.01287 -0.01292 3.05268 D44 2.74400 0.00006 0.00000 -0.02307 -0.02307 2.72092 D45 -1.51656 0.00001 0.00000 -0.02390 -0.02389 -1.54046 D46 0.56497 0.00006 0.00000 -0.02275 -0.02274 0.54223 D47 0.97082 0.00003 0.00000 -0.02154 -0.02153 0.94929 D48 2.99345 -0.00001 0.00000 -0.02238 -0.02235 2.97109 D49 -1.20821 0.00004 0.00000 -0.02122 -0.02120 -1.22940 D50 -0.79844 -0.00002 0.00000 -0.02208 -0.02208 -0.82052 D51 1.22418 -0.00006 0.00000 -0.02291 -0.02290 1.20128 D52 -2.97747 -0.00001 0.00000 -0.02176 -0.02174 -2.99921 D53 -0.00035 -0.00002 0.00000 0.01894 0.01894 0.01859 D54 1.79502 0.00005 0.00000 0.02202 0.02200 1.81701 D55 -1.76143 -0.00006 0.00000 0.01079 0.01076 -1.75067 D56 -1.79787 -0.00004 0.00000 0.02529 0.02531 -1.77256 D57 -0.00250 0.00003 0.00000 0.02836 0.02837 0.02587 D58 2.72424 -0.00008 0.00000 0.01713 0.01713 2.74137 D59 1.76018 0.00008 0.00000 0.01107 0.01109 1.77127 D60 -2.72764 0.00015 0.00000 0.01414 0.01415 -2.71349 D61 -0.00090 0.00005 0.00000 0.00291 0.00291 0.00201 D62 1.83458 0.00002 0.00000 -0.00457 -0.00462 1.82996 D63 -1.29776 0.00010 0.00000 -0.00037 -0.00042 -1.29818 D64 -2.84480 0.00006 0.00000 -0.01439 -0.01440 -2.85920 D65 0.30604 0.00014 0.00000 -0.01019 -0.01020 0.29584 D66 -0.08756 -0.00008 0.00000 -0.00198 -0.00197 -0.08953 D67 3.06328 0.00001 0.00000 0.00221 0.00223 3.06551 D68 -1.83394 0.00004 0.00000 -0.00643 -0.00637 -1.84031 D69 1.29900 -0.00007 0.00000 -0.01045 -0.01041 1.28859 D70 0.08903 0.00001 0.00000 -0.00271 -0.00272 0.08632 D71 -3.06121 -0.00010 0.00000 -0.00672 -0.00676 -3.06797 D72 2.84629 -0.00002 0.00000 -0.00992 -0.00988 2.83640 D73 -0.30396 -0.00013 0.00000 -0.01394 -0.01392 -0.31788 D74 0.00377 -0.00002 0.00000 0.02662 0.02664 0.03041 D75 2.17916 -0.00005 0.00000 0.03018 0.03019 2.20934 D76 -2.05722 -0.00005 0.00000 0.02894 0.02896 -2.02826 D77 -2.17100 0.00001 0.00000 0.02716 0.02718 -2.14381 D78 0.00439 -0.00001 0.00000 0.03072 0.03073 0.03512 D79 2.05120 -0.00001 0.00000 0.02948 0.02950 2.08070 D80 2.06581 0.00001 0.00000 0.02864 0.02864 2.09446 D81 -2.04199 -0.00001 0.00000 0.03220 0.03219 -2.00980 D82 0.00482 -0.00001 0.00000 0.03096 0.03097 0.03579 D83 0.14771 0.00008 0.00000 0.00006 0.00003 0.14774 D84 -3.00211 0.00001 0.00000 -0.00369 -0.00373 -3.00584 D85 -0.14825 -0.00006 0.00000 0.00163 0.00165 -0.14660 D86 3.00106 0.00004 0.00000 0.00519 0.00522 3.00628 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.059813 0.001800 NO RMS Displacement 0.015943 0.001200 NO Predicted change in Energy=-7.116879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631513 -1.921768 0.114201 2 6 0 -1.321481 -2.185165 0.424224 3 6 0 -2.151703 0.404491 0.302623 4 6 0 -3.057523 -0.593484 0.059816 5 1 0 -3.250482 -2.691093 -0.303695 6 1 0 -4.001563 -0.360629 -0.393007 7 6 0 -0.387740 -1.245465 -1.383061 8 1 0 0.564622 -1.584106 -1.046908 9 6 0 -0.825379 0.050293 -1.448199 10 1 0 -0.276074 0.927314 -1.193889 11 1 0 -2.424770 1.421696 0.090822 12 1 0 -0.939205 -3.179751 0.293238 13 6 0 -1.038965 0.197962 1.314345 14 1 0 -0.203214 0.850478 1.099730 15 1 0 -1.430065 0.499205 2.280399 16 6 0 -0.580565 -1.291132 1.400499 17 1 0 0.488919 -1.378519 1.263822 18 1 0 -0.800636 -1.665713 2.394969 19 6 0 -1.180446 -2.051171 -2.338379 20 6 0 -1.917084 0.118428 -2.447111 21 8 0 -2.153249 -1.194072 -2.853356 22 8 0 -1.098207 -3.195356 -2.660215 23 8 0 -2.537957 1.040750 -2.873103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371742 0.000000 3 C 2.382688 2.722200 0.000000 4 C 1.395987 2.383292 1.369460 0.000000 5 H 1.072203 2.122940 3.340295 2.137600 0.000000 6 H 2.138095 3.343596 2.119267 1.072606 2.450134 7 C 2.780953 2.240800 2.945412 3.103983 3.383808 8 H 3.417232 2.466350 3.626868 3.914857 4.041386 9 C 3.097135 2.957931 2.224853 2.769661 3.834867 10 H 3.921284 3.660422 2.455785 3.408968 4.767852 11 H 3.349932 3.786535 1.074305 2.112413 4.213369 12 H 2.116242 1.073543 3.783785 3.351198 2.436620 13 C 2.910294 2.559575 1.518032 2.504956 3.981895 14 H 3.814873 3.304838 2.151951 3.363559 4.878336 15 H 3.463669 3.265428 2.107446 2.962022 4.491042 16 C 2.501730 1.517025 2.559090 2.901631 3.463036 17 H 3.369547 2.152475 3.328049 3.826638 4.261816 18 H 2.935912 2.103556 3.238679 3.419964 3.786282 19 C 2.852629 2.769444 3.734771 3.376331 2.972287 20 C 3.351586 3.729054 2.774512 2.844662 3.776981 21 O 3.092681 3.523724 3.537741 3.108856 3.153690 22 O 3.416202 3.253321 4.779870 4.243492 3.231061 23 O 4.208236 4.770608 3.261787 3.397453 4.586523 6 7 8 9 10 6 H 0.000000 7 C 3.850046 0.000000 8 H 4.772267 1.065209 0.000000 9 C 3.372007 1.369219 2.182751 0.000000 10 H 4.022373 2.183856 2.652472 1.065634 0.000000 11 H 2.428385 3.665457 4.389276 2.609097 2.551822 12 H 4.218580 2.618311 2.569741 3.671341 4.418063 13 C 3.464688 3.127871 3.364933 2.774721 2.721250 14 H 4.257053 3.254424 3.335390 2.742140 2.296062 15 H 3.807758 4.189422 4.403400 3.803895 3.685873 16 C 3.973125 2.790604 2.717920 3.158233 3.427108 17 H 4.893426 2.791456 2.321092 3.335258 3.455782 18 H 4.440945 3.823690 3.703662 4.208947 4.458572 19 C 3.821139 1.479925 2.220656 2.309685 3.316493 20 C 2.965450 2.308960 3.319346 1.481312 2.217606 21 O 3.188135 2.298136 3.286671 2.299163 3.282971 22 O 4.648159 2.436793 2.822036 3.475292 4.452238 23 O 3.202637 3.474253 4.455430 2.438089 2.819351 11 12 13 14 15 11 H 0.000000 12 H 4.839545 0.000000 13 C 2.216977 3.530093 0.000000 14 H 2.505893 4.175507 1.081812 0.000000 15 H 2.575787 4.210044 1.084881 1.738545 0.000000 16 C 3.532107 2.218453 1.560434 2.195301 2.168221 17 H 4.207935 2.495197 2.195968 2.339744 2.870850 18 H 4.180790 2.593990 2.167449 2.892365 2.257472 19 C 4.417032 2.873552 4.291971 4.603819 5.282030 20 C 2.897820 4.398152 3.863414 4.006660 4.767760 21 O 3.947677 3.913806 4.533114 4.858983 5.453955 22 O 5.535806 2.957771 5.226399 5.595263 6.178153 23 O 2.990449 5.513107 4.526808 4.612009 5.298989 16 17 18 19 20 16 C 0.000000 17 H 1.081718 0.000000 18 H 1.085225 1.739232 0.000000 19 C 3.862218 4.026798 4.764181 0.000000 20 C 4.310132 4.669125 5.279712 2.293822 0.000000 21 O 4.536302 4.895532 5.440306 1.395050 1.394082 22 O 4.514800 4.606293 5.289919 1.191428 3.420108 23 O 5.247164 5.668244 6.172181 3.418880 1.190643 21 22 23 21 O 0.000000 22 O 2.270585 0.000000 23 O 2.267779 4.479151 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 0.812638 -0.676335 1.442469 2 6 0 1.251752 -1.356850 0.335330 3 6 0 1.257108 1.365074 0.296911 4 6 0 0.823265 0.719491 1.424041 5 1 0 0.259370 -1.188967 2.204519 6 1 0 0.283621 1.260887 2.176475 7 6 0 -0.344047 -0.683806 -1.086508 8 1 0 0.072024 -1.322809 -1.830303 9 6 0 -0.348249 0.685406 -1.085425 10 1 0 0.044265 1.329506 -1.838183 11 1 0 1.103234 2.424663 0.209012 12 1 0 1.081444 -2.414502 0.265609 13 6 0 2.371869 0.769917 -0.544228 14 1 0 2.315053 1.131138 -1.562368 15 1 0 3.307186 1.136594 -0.134720 16 6 0 2.382595 -0.789909 -0.502008 17 1 0 2.366565 -1.207203 -1.499867 18 1 0 3.307825 -1.118891 -0.040018 19 6 0 -1.452656 -1.151553 -0.224895 20 6 0 -1.459818 1.142251 -0.219404 21 8 0 -2.003189 -0.007146 0.352523 22 8 0 -1.860241 -2.246766 0.007234 23 8 0 -1.874985 2.232345 0.019262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366583 0.8950904 0.6725967 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 824.7122048482 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= 2.91D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003255 -0.000294 -0.000827 Ang= 0.39 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) = -605.610329532 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.001822156 -0.001138556 0.000345653 2 6 -0.001930920 0.001107688 -0.000743779 3 6 0.000681716 0.001098347 0.000893951 4 6 -0.001270373 -0.000278877 -0.000715043 5 1 0.000066173 -0.000103074 0.000160051 6 1 0.000199650 -0.000115744 0.000118611 7 6 0.000515561 -0.000181462 0.000461971 8 1 -0.000039322 0.000081531 -0.000396202 9 6 0.000355436 0.000948718 -0.001004350 10 1 -0.000142535 -0.000483214 0.000497914 11 1 0.000099489 -0.000151526 -0.000017353 12 1 -0.000152701 -0.000321635 0.000117728 13 6 0.000228083 0.000060921 -0.000116620 14 1 -0.000053188 -0.000013845 0.000084874 15 1 -0.000079877 -0.000078532 0.000009179 16 6 -0.000055768 -0.000122991 0.000451840 17 1 -0.000053906 0.000151757 -0.000146782 18 1 0.000195704 -0.000004874 -0.000053462 19 6 -0.000582325 0.000549434 0.000656638 20 6 0.000347340 -0.001777053 0.000383483 21 8 0.000622191 -0.000398175 0.000092037 22 8 -0.000023721 -0.000556425 -0.000481401 23 8 -0.000748862 0.001727588 -0.000598936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930920 RMS 0.000640594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943054 RMS 0.000271211 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 18 25 28 29 30 34 36 37 38 39 40 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 --- -0.06441 0.00055 0.00282 0.01057 0.01213 Eigenvalues --- 0.01510 0.01712 0.01915 0.02052 0.02431 Eigenvalues --- 0.02843 0.03072 0.03255 0.03506 0.03706 Eigenvalues --- 0.03921 0.04610 0.05042 0.05156 0.05292 Eigenvalues --- 0.05703 0.06374 0.07192 0.07530 0.08564 Eigenvalues --- 0.08859 0.09587 0.09816 0.10470 0.10649 Eigenvalues --- 0.10969 0.13338 0.13669 0.13974 0.14964 Eigenvalues --- 0.16748 0.18996 0.22998 0.24097 0.25817 Eigenvalues --- 0.26156 0.28280 0.29008 0.29477 0.29569 Eigenvalues --- 0.29689 0.29753 0.29885 0.29987 0.30218 Eigenvalues --- 0.30573 0.31395 0.34255 0.36103 0.37603 Eigenvalues --- 0.38123 0.41343 0.41972 0.43319 0.53854 Eigenvalues --- 0.70548 0.74476 0.83873 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 0.55173 0.51660 0.18159 -0.15376 0.14211 D34 D46 R7 D6 D3 1 0.13733 -0.13139 -0.13007 -0.12479 -0.12242 RFO step: Lambda0=5.684530992D-06 Lambda=-8.10254601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01746189 RMS(Int)= 0.00014264 Iteration 2 RMS(Cart)= 0.00019282 RMS(Int)= 0.00003602 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59222 -0.00168 0.00000 -0.00202 -0.00203 2.59019 R2 2.63803 0.00057 0.00000 0.00048 0.00048 2.63851 R3 2.02617 -0.00003 0.00000 0.00009 0.00009 2.02626 R4 4.23450 0.00012 0.00000 -0.01664 -0.01665 4.21785 R5 2.02870 0.00023 0.00000 0.00081 0.00081 2.02951 R6 2.86676 0.00030 0.00000 0.00124 0.00126 2.86802 R7 2.58790 0.00118 0.00000 0.00194 0.00194 2.58984 R8 4.20436 0.00031 0.00000 0.01310 0.01309 4.21745 R9 2.03014 -0.00017 0.00000 -0.00050 -0.00050 2.02964 R10 2.86866 -0.00008 0.00000 -0.00067 -0.00066 2.86800 R11 2.02693 -0.00025 0.00000 -0.00059 -0.00059 2.02634 R12 2.01295 -0.00019 0.00000 -0.00007 -0.00007 2.01288 R13 2.58745 0.00025 0.00000 0.00154 0.00150 2.58895 R14 2.79665 0.00011 0.00000 0.00181 0.00180 2.79846 R15 2.01376 -0.00035 0.00000 -0.00107 -0.00107 2.01269 R16 2.79927 0.00019 0.00000 -0.00131 -0.00132 2.79796 R17 2.04433 -0.00007 0.00000 -0.00025 -0.00025 2.04408 R18 2.05013 0.00002 0.00000 0.00019 0.00019 2.05032 R19 2.94879 -0.00007 0.00000 -0.00045 -0.00042 2.94837 R20 2.04415 -0.00005 0.00000 -0.00002 -0.00002 2.04413 R21 2.05078 -0.00009 0.00000 -0.00036 -0.00036 2.05041 R22 2.63626 -0.00038 0.00000 -0.00182 -0.00181 2.63445 R23 2.25147 0.00066 0.00000 0.00051 0.00051 2.25198 R24 2.63443 0.00013 0.00000 0.00020 0.00021 2.63465 R25 2.24999 0.00194 0.00000 0.00166 0.00166 2.25165 A1 2.07481 0.00018 0.00000 0.00030 0.00026 2.07507 A2 2.09628 -0.00023 0.00000 -0.00139 -0.00137 2.09490 A3 2.08445 0.00006 0.00000 0.00100 0.00101 2.08547 A4 1.70636 0.00023 0.00000 0.00194 0.00194 1.70830 A5 2.08333 -0.00029 0.00000 -0.00312 -0.00313 2.08020 A6 2.09291 0.00028 0.00000 0.00396 0.00392 2.09683 A7 1.71300 0.00000 0.00000 0.00432 0.00436 1.71736 A8 1.63923 -0.00009 0.00000 -0.00038 -0.00043 1.63880 A9 2.03823 -0.00004 0.00000 -0.00311 -0.00306 2.03517 A10 1.71002 -0.00017 0.00000 -0.00069 -0.00067 1.70934 A11 2.07936 0.00010 0.00000 0.00064 0.00064 2.08000 A12 2.09887 -0.00008 0.00000 -0.00209 -0.00214 2.09673 A13 1.71845 -0.00002 0.00000 -0.00159 -0.00156 1.71690 A14 1.63668 0.00012 0.00000 0.00154 0.00149 1.63816 A15 2.03368 0.00001 0.00000 0.00174 0.00179 2.03547 A16 2.07674 -0.00034 0.00000 -0.00156 -0.00160 2.07514 A17 2.08472 0.00011 0.00000 0.00073 0.00075 2.08547 A18 2.09302 0.00024 0.00000 0.00187 0.00188 2.09490 A19 1.55551 0.00014 0.00000 0.00229 0.00234 1.55785 A20 1.87763 0.00001 0.00000 0.00023 0.00013 1.87776 A21 1.63998 -0.00014 0.00000 0.00860 0.00865 1.64863 A22 2.21634 -0.00004 0.00000 -0.00057 -0.00061 2.21573 A23 2.10543 0.00000 0.00000 -0.00213 -0.00217 2.10326 A24 1.88946 0.00003 0.00000 -0.00164 -0.00163 1.88784 A25 1.87944 -0.00012 0.00000 -0.00064 -0.00076 1.87868 A26 1.55927 -0.00009 0.00000 0.00030 0.00035 1.55962 A27 1.65489 0.00018 0.00000 -0.00858 -0.00852 1.64637 A28 2.21772 -0.00008 0.00000 -0.00154 -0.00157 2.21615 A29 1.88722 -0.00010 0.00000 0.00094 0.00095 1.88817 A30 2.09783 0.00022 0.00000 0.00428 0.00427 2.10210 A31 1.93051 0.00000 0.00000 0.00079 0.00084 1.93136 A32 1.86653 0.00008 0.00000 -0.00184 -0.00180 1.86473 A33 1.96271 -0.00012 0.00000 0.00035 0.00019 1.96290 A34 1.86259 -0.00001 0.00000 0.00055 0.00053 1.86313 A35 1.93863 0.00009 0.00000 0.00008 0.00012 1.93875 A36 1.89834 -0.00004 0.00000 0.00000 0.00005 1.89839 A37 1.96425 0.00010 0.00000 -0.00073 -0.00089 1.96336 A38 1.93259 0.00003 0.00000 -0.00117 -0.00113 1.93147 A39 1.86217 -0.00004 0.00000 0.00208 0.00213 1.86430 A40 1.93966 -0.00013 0.00000 -0.00087 -0.00083 1.93883 A41 1.89696 0.00002 0.00000 0.00118 0.00122 1.89818 A42 1.86335 0.00002 0.00000 -0.00027 -0.00029 1.86306 A43 1.85180 -0.00003 0.00000 0.00037 0.00036 1.85216 A44 2.29193 0.00030 0.00000 0.00024 0.00025 2.29217 A45 2.13938 -0.00027 0.00000 -0.00059 -0.00058 2.13880 A46 1.85256 -0.00012 0.00000 -0.00046 -0.00048 1.85208 A47 2.29322 -0.00031 0.00000 -0.00056 -0.00055 2.29267 A48 2.13733 0.00044 0.00000 0.00103 0.00104 2.13837 A49 1.93128 0.00024 0.00000 0.00078 0.00079 1.93207 D1 -1.13207 -0.00006 0.00000 0.00029 0.00033 -1.13174 D2 -2.94614 -0.00011 0.00000 -0.00513 -0.00511 -2.95126 D3 0.59750 0.00004 0.00000 0.00193 0.00191 0.59941 D4 1.75774 0.00003 0.00000 -0.00001 0.00002 1.75776 D5 -0.05633 -0.00003 0.00000 -0.00543 -0.00543 -0.06176 D6 -2.79587 0.00013 0.00000 0.00163 0.00160 -2.79427 D7 0.01269 -0.00006 0.00000 -0.01256 -0.01256 0.00013 D8 2.89911 0.00002 0.00000 -0.00776 -0.00777 2.89134 D9 -2.87886 -0.00011 0.00000 -0.01191 -0.01190 -2.89076 D10 0.00756 -0.00003 0.00000 -0.00711 -0.00710 0.00045 D11 -3.07143 0.00024 0.00000 0.02009 0.02008 -3.05135 D12 0.96411 0.00023 0.00000 0.01975 0.01978 0.98389 D13 -0.96574 0.00024 0.00000 0.01832 0.01832 -0.94742 D14 -0.95437 0.00000 0.00000 0.01840 0.01840 -0.93597 D15 3.08117 -0.00002 0.00000 0.01805 0.01810 3.09927 D16 1.15132 0.00000 0.00000 0.01662 0.01664 1.16796 D17 1.10128 -0.00007 0.00000 0.01581 0.01585 1.11712 D18 -1.14637 -0.00008 0.00000 0.01547 0.01555 -1.13082 D19 -3.07622 -0.00006 0.00000 0.01403 0.01409 -3.06213 D20 -0.58490 -0.00016 0.00000 0.02156 0.02157 -0.56333 D21 -2.76769 -0.00009 0.00000 0.02417 0.02420 -2.74350 D22 1.49418 -0.00010 0.00000 0.02392 0.02392 1.51810 D23 1.18290 0.00011 0.00000 0.02433 0.02431 1.20721 D24 -0.99990 0.00018 0.00000 0.02694 0.02694 -0.97296 D25 -3.02121 0.00017 0.00000 0.02669 0.02666 -2.99455 D26 2.94866 0.00005 0.00000 0.02850 0.02849 2.97715 D27 0.76586 0.00012 0.00000 0.03111 0.03112 0.79698 D28 -1.25545 0.00011 0.00000 0.03086 0.03085 -1.22461 D29 1.12949 0.00010 0.00000 0.00111 0.00107 1.13056 D30 -1.75570 0.00004 0.00000 -0.00354 -0.00357 -1.75927 D31 2.95110 -0.00001 0.00000 -0.00099 -0.00099 2.95011 D32 0.06592 -0.00007 0.00000 -0.00564 -0.00564 0.06028 D33 -0.60068 0.00008 0.00000 0.00021 0.00023 -0.60045 D34 2.79732 0.00002 0.00000 -0.00444 -0.00442 2.79290 D35 -0.99729 0.00004 0.00000 0.01861 0.01858 -0.97871 D36 3.03484 0.00019 0.00000 0.02030 0.02031 3.05515 D37 0.93603 -0.00003 0.00000 0.01628 0.01629 0.95232 D38 -3.11251 -0.00002 0.00000 0.01852 0.01848 -3.09403 D39 0.91961 0.00013 0.00000 0.02021 0.02021 0.93983 D40 -1.17919 -0.00008 0.00000 0.01619 0.01619 -1.16301 D41 1.11936 -0.00005 0.00000 0.01667 0.01659 1.13594 D42 -1.13170 0.00010 0.00000 0.01836 0.01832 -1.11338 D43 3.05268 -0.00011 0.00000 0.01435 0.01429 3.06697 D44 2.72092 -0.00010 0.00000 0.02429 0.02427 2.74519 D45 -1.54046 -0.00007 0.00000 0.02431 0.02432 -1.51614 D46 0.54223 -0.00014 0.00000 0.02332 0.02333 0.56556 D47 0.94929 0.00004 0.00000 0.02454 0.02455 0.97384 D48 2.97109 0.00008 0.00000 0.02457 0.02460 2.99569 D49 -1.22940 0.00001 0.00000 0.02358 0.02361 -1.20579 D50 -0.82052 0.00000 0.00000 0.02524 0.02523 -0.79529 D51 1.20128 0.00004 0.00000 0.02526 0.02528 1.22656 D52 -2.99921 -0.00003 0.00000 0.02427 0.02429 -2.97492 D53 0.01859 0.00020 0.00000 -0.02143 -0.02143 -0.00284 D54 1.81701 -0.00006 0.00000 -0.02235 -0.02238 1.79463 D55 -1.75067 0.00009 0.00000 -0.01192 -0.01194 -1.76261 D56 -1.77256 0.00002 0.00000 -0.02443 -0.02439 -1.79694 D57 0.02587 -0.00025 0.00000 -0.02534 -0.02534 0.00053 D58 2.74137 -0.00010 0.00000 -0.01491 -0.01490 2.72647 D59 1.77127 0.00006 0.00000 -0.01233 -0.01230 1.75896 D60 -2.71349 -0.00020 0.00000 -0.01325 -0.01325 -2.72675 D61 0.00201 -0.00006 0.00000 -0.00282 -0.00282 -0.00081 D62 1.82996 0.00008 0.00000 0.00542 0.00534 1.83530 D63 -1.29818 -0.00013 0.00000 0.00313 0.00307 -1.29512 D64 -2.85920 0.00016 0.00000 0.01301 0.01301 -2.84620 D65 0.29584 -0.00005 0.00000 0.01073 0.01073 0.30657 D66 -0.08953 0.00011 0.00000 0.00225 0.00226 -0.08727 D67 3.06551 -0.00010 0.00000 -0.00004 -0.00001 3.06549 D68 -1.84031 0.00004 0.00000 0.00604 0.00612 -1.83419 D69 1.28859 0.00011 0.00000 0.00694 0.00700 1.29559 D70 0.08632 -0.00004 0.00000 0.00229 0.00227 0.08859 D71 -3.06797 0.00003 0.00000 0.00318 0.00316 -3.06481 D72 2.83640 0.00002 0.00000 0.01027 0.01029 2.84669 D73 -0.31788 0.00009 0.00000 0.01116 0.01117 -0.30671 D74 0.03041 -0.00007 0.00000 -0.03170 -0.03169 -0.00128 D75 2.20934 -0.00005 0.00000 -0.03448 -0.03450 2.17485 D76 -2.02826 -0.00009 0.00000 -0.03460 -0.03459 -2.06285 D77 -2.14381 -0.00005 0.00000 -0.03306 -0.03304 -2.17685 D78 0.03512 -0.00004 0.00000 -0.03584 -0.03584 -0.00072 D79 2.08070 -0.00008 0.00000 -0.03596 -0.03593 2.04477 D80 2.09446 -0.00007 0.00000 -0.03378 -0.03378 2.06068 D81 -2.00980 -0.00006 0.00000 -0.03656 -0.03659 -2.04638 D82 0.03579 -0.00010 0.00000 -0.03668 -0.03668 -0.00089 D83 0.14774 -0.00011 0.00000 -0.00067 -0.00070 0.14704 D84 -3.00584 0.00008 0.00000 0.00138 0.00134 -3.00450 D85 -0.14660 0.00008 0.00000 -0.00095 -0.00092 -0.14752 D86 3.00628 0.00002 0.00000 -0.00173 -0.00169 3.00459 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.069518 0.001800 NO RMS Displacement 0.017464 0.001200 NO Predicted change in Energy=-3.899345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627588 -1.925688 0.119386 2 6 0 -1.316550 -2.181267 0.426951 3 6 0 -2.157249 0.403192 0.298781 4 6 0 -3.058936 -0.599373 0.053712 5 1 0 -3.244107 -2.702058 -0.289111 6 1 0 -4.001804 -0.373018 -0.404082 7 6 0 -0.392281 -1.259718 -1.383642 8 1 0 0.559814 -1.609878 -1.058844 9 6 0 -0.813428 0.042458 -1.446170 10 1 0 -0.255257 0.909737 -1.180381 11 1 0 -2.430328 1.418333 0.078600 12 1 0 -0.935322 -3.178166 0.307505 13 6 0 -1.053569 0.202212 1.320963 14 1 0 -0.226577 0.871701 1.126272 15 1 0 -1.463295 0.483610 2.285395 16 6 0 -0.570870 -1.279671 1.393631 17 1 0 0.496784 -1.349456 1.234473 18 1 0 -0.763849 -1.660974 2.390959 19 6 0 -1.198385 -2.052089 -2.340381 20 6 0 -1.902454 0.128391 -2.445601 21 8 0 -2.157463 -1.180154 -2.853593 22 8 0 -1.133052 -3.196666 -2.665670 23 8 0 -2.508515 1.061732 -2.871385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370670 0.000000 3 C 2.382663 2.720778 0.000000 4 C 1.396240 2.382772 1.370487 0.000000 5 H 1.072248 2.121189 3.342074 2.138481 0.000000 6 H 2.138521 3.342300 2.121061 1.072293 2.451887 7 C 2.774744 2.231989 2.951429 3.100499 3.378055 8 H 3.412842 2.460653 3.643903 3.918450 4.031769 9 C 3.100925 2.950706 2.231780 2.775590 3.844393 10 H 3.918799 3.642000 2.462130 3.414823 4.772070 11 H 3.350082 3.784042 1.074041 2.113505 4.216049 12 H 2.113730 1.073969 3.784086 3.350272 2.431690 13 C 2.906765 2.559178 1.517682 2.503989 3.978138 14 H 3.821525 3.316279 2.152146 3.367001 4.886773 15 H 3.442658 3.252217 2.105866 2.949463 4.466302 16 C 2.504222 1.517690 2.558774 2.906658 3.464246 17 H 3.367070 2.152250 3.315296 3.820990 4.259707 18 H 2.950193 2.105590 3.252623 3.443420 3.797145 19 C 2.847639 2.772864 3.730014 3.362100 2.969032 20 C 3.365147 3.732205 2.769850 2.848448 3.802884 21 O 3.100877 3.531477 3.527669 3.098771 3.173887 22 O 3.406693 3.260216 4.774508 4.224926 3.217021 23 O 4.228896 4.776697 3.256841 3.408581 4.623348 6 7 8 9 10 6 H 0.000000 7 C 3.843752 0.000000 8 H 4.771467 1.065172 0.000000 9 C 3.379987 1.370013 2.183123 0.000000 10 H 4.035432 2.183260 2.650957 1.065069 0.000000 11 H 2.431349 3.669298 4.405087 2.613872 2.564106 12 H 4.216459 2.614444 2.561614 3.669148 4.403095 13 C 3.463923 3.144747 3.398552 2.782124 2.719305 14 H 4.259536 3.296980 3.398732 2.765773 2.307145 15 H 3.796199 4.200964 4.433914 3.813335 3.694935 16 C 3.978078 2.783081 2.720683 3.141867 3.393915 17 H 4.886265 2.766408 2.308916 3.292404 3.391318 18 H 4.467151 3.814011 3.695380 4.198535 4.429638 19 C 3.798381 1.480880 2.220169 2.309747 3.317756 20 C 2.970939 2.309811 3.317746 1.480616 2.219130 21 O 3.170673 2.298468 3.284719 2.298270 3.284154 22 O 4.617089 2.438053 2.822336 3.475811 4.454117 23 O 3.221180 3.475767 4.453925 2.437925 2.821306 11 12 13 14 15 11 H 0.000000 12 H 4.838930 0.000000 13 C 2.217630 3.531010 0.000000 14 H 2.500588 4.192150 1.081681 0.000000 15 H 2.584338 4.195164 1.084983 1.738865 0.000000 16 C 3.530739 2.217380 1.560211 2.195090 2.168139 17 H 4.191024 2.500875 2.195165 2.338482 2.882096 18 H 4.195985 2.583031 2.168016 2.881413 2.258232 19 C 4.406017 2.889386 4.302126 4.637957 5.281832 20 C 2.883434 4.410018 3.861743 4.014891 4.764595 21 O 3.927384 3.934237 4.533921 4.876244 5.446024 22 O 5.523782 2.979800 5.239459 5.634903 6.177907 23 O 2.972489 5.527839 4.520113 4.607018 5.293306 16 17 18 19 20 16 C 0.000000 17 H 1.081705 0.000000 18 H 1.085033 1.738878 0.000000 19 C 3.864356 4.018317 4.767323 0.000000 20 C 4.300634 4.635010 5.281151 2.293748 0.000000 21 O 4.534985 4.877086 5.447813 1.394091 1.394194 22 O 4.524250 4.612988 5.297561 1.191695 3.420003 23 O 5.237079 5.630605 6.176508 3.419691 1.191523 21 22 23 21 O 0.000000 22 O 2.269594 0.000000 23 O 2.269274 4.479751 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 0.818168 -0.701309 1.432435 2 6 0 1.255516 -1.361212 0.313510 3 6 0 1.252922 1.359560 0.318482 4 6 0 0.816947 0.694928 1.434916 5 1 0 0.273880 -1.230941 2.189374 6 1 0 0.272058 1.220941 2.194006 7 6 0 -0.346277 -0.685103 -1.086099 8 1 0 0.057430 -1.325456 -1.835471 9 6 0 -0.345268 0.684910 -1.085611 10 1 0 0.058817 1.325500 -1.834432 11 1 0 1.090668 2.418577 0.242852 12 1 0 1.096202 -2.420343 0.234322 13 6 0 2.377333 0.782074 -0.521500 14 1 0 2.340626 1.173464 -1.529221 15 1 0 3.307180 1.130632 -0.084372 16 6 0 2.378085 -0.778132 -0.525085 17 1 0 2.341024 -1.165012 -1.534559 18 1 0 3.308767 -1.127592 -0.090339 19 6 0 -1.456710 -1.146264 -0.221650 20 6 0 -1.455397 1.147484 -0.221978 21 8 0 -2.002451 0.000942 0.352437 22 8 0 -1.869830 -2.239183 0.012867 23 8 0 -1.867540 2.240568 0.012612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365675 0.8949233 0.6724963 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 824.6675992995 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= 2.91D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003514 0.000022 0.000780 Ang= -0.41 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) = -605.610367610 A.U. after 12 cycles NFock= 12 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 0.000106452 -0.000174768 -0.000000460 2 6 -0.000164328 0.000073304 0.000023536 3 6 0.000022682 0.000084936 0.000129043 4 6 -0.000170244 0.000092137 -0.000097215 5 1 0.000026289 0.000013372 0.000046134 6 1 0.000078815 -0.000014676 0.000008056 7 6 0.000110431 0.000123418 -0.000036362 8 1 -0.000075792 0.000016158 -0.000010860 9 6 0.000132731 0.000052276 -0.000247094 10 1 0.000027188 -0.000039868 0.000118760 11 1 0.000011154 -0.000008972 0.000024871 12 1 0.000010511 -0.000030748 -0.000030163 13 6 0.000011137 -0.000003907 -0.000017169 14 1 -0.000000755 -0.000020273 -0.000010389 15 1 -0.000008638 -0.000003233 -0.000003858 16 6 0.000005663 -0.000043987 0.000095956 17 1 -0.000018940 0.000007625 -0.000035802 18 1 0.000027981 0.000010623 -0.000017379 19 6 -0.000033458 0.000011815 0.000175019 20 6 -0.000041013 -0.000370121 0.000217827 21 8 0.000097293 -0.000072337 -0.000073265 22 8 -0.000013903 -0.000039488 -0.000078084 23 8 -0.000141258 0.000336711 -0.000181103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370121 RMS 0.000102029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400318 RMS 0.000042761 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 18 29 30 34 36 37 38 40 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 --- -0.06563 0.00106 0.00389 0.01046 0.01168 Eigenvalues --- 0.01544 0.01701 0.01938 0.02051 0.02418 Eigenvalues --- 0.02848 0.03066 0.03283 0.03532 0.03711 Eigenvalues --- 0.03919 0.04651 0.05103 0.05159 0.05322 Eigenvalues --- 0.05716 0.06377 0.07213 0.07564 0.08567 Eigenvalues --- 0.08865 0.09598 0.09800 0.10473 0.10676 Eigenvalues --- 0.10968 0.13326 0.13667 0.13976 0.14991 Eigenvalues --- 0.16749 0.18980 0.22995 0.24096 0.25833 Eigenvalues --- 0.26169 0.28282 0.29014 0.29477 0.29577 Eigenvalues --- 0.29696 0.29760 0.29885 0.29987 0.30221 Eigenvalues --- 0.30599 0.31465 0.34245 0.36098 0.37644 Eigenvalues --- 0.38384 0.41388 0.42038 0.43431 0.53882 Eigenvalues --- 0.70531 0.74489 0.84154 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 0.55696 0.51473 0.18204 -0.15071 0.14114 D34 R7 D58 D46 D3 1 0.13919 -0.12765 0.12733 -0.12655 -0.12489 RFO step: Lambda0=3.844434783D-07 Lambda=-1.88750253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200029 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59019 -0.00010 0.00000 -0.00011 -0.00011 2.59008 R2 2.63851 0.00012 0.00000 0.00007 0.00007 2.63858 R3 2.02626 -0.00004 0.00000 -0.00008 -0.00008 2.02617 R4 4.21785 0.00005 0.00000 -0.00038 -0.00038 4.21747 R5 2.02951 0.00004 0.00000 0.00017 0.00017 2.02968 R6 2.86802 0.00001 0.00000 -0.00001 -0.00001 2.86801 R7 2.58984 0.00007 0.00000 0.00052 0.00052 2.59037 R8 4.21745 0.00008 0.00000 -0.00120 -0.00120 4.21626 R9 2.02964 -0.00002 0.00000 -0.00006 -0.00006 2.02958 R10 2.86800 -0.00001 0.00000 0.00002 0.00002 2.86803 R11 2.02634 -0.00008 0.00000 -0.00040 -0.00040 2.02594 R12 2.01288 -0.00008 0.00000 -0.00028 -0.00028 2.01260 R13 2.58895 -0.00004 0.00000 0.00036 0.00036 2.58931 R14 2.79846 -0.00001 0.00000 -0.00008 -0.00008 2.79837 R15 2.01269 0.00001 0.00000 0.00003 0.00003 2.01272 R16 2.79796 0.00009 0.00000 0.00039 0.00039 2.79835 R17 2.04408 -0.00001 0.00000 0.00000 0.00000 2.04408 R18 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05032 R19 2.94837 0.00000 0.00000 -0.00012 -0.00012 2.94825 R20 2.04413 -0.00001 0.00000 -0.00007 -0.00007 2.04405 R21 2.05041 -0.00002 0.00000 -0.00010 -0.00010 2.05031 R22 2.63445 -0.00004 0.00000 0.00023 0.00023 2.63468 R23 2.25198 0.00006 0.00000 -0.00003 -0.00003 2.25195 R24 2.63465 0.00004 0.00000 -0.00044 -0.00044 2.63421 R25 2.25165 0.00040 0.00000 0.00042 0.00042 2.25207 A1 2.07507 -0.00001 0.00000 -0.00024 -0.00024 2.07483 A2 2.09490 -0.00001 0.00000 0.00011 0.00011 2.09501 A3 2.08547 0.00002 0.00000 0.00033 0.00033 2.08579 A4 1.70830 0.00001 0.00000 0.00067 0.00067 1.70898 A5 2.08020 -0.00002 0.00000 -0.00026 -0.00026 2.07994 A6 2.09683 0.00003 0.00000 0.00017 0.00017 2.09699 A7 1.71736 -0.00001 0.00000 -0.00030 -0.00030 1.71706 A8 1.63880 -0.00001 0.00000 -0.00014 -0.00014 1.63866 A9 2.03517 -0.00001 0.00000 -0.00001 -0.00001 2.03516 A10 1.70934 -0.00002 0.00000 -0.00051 -0.00051 1.70883 A11 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07996 A12 2.09673 0.00000 0.00000 0.00001 0.00001 2.09674 A13 1.71690 0.00000 0.00000 0.00028 0.00028 1.71718 A14 1.63816 0.00000 0.00000 0.00087 0.00087 1.63904 A15 2.03547 0.00000 0.00000 -0.00022 -0.00022 2.03525 A16 2.07514 -0.00003 0.00000 -0.00015 -0.00015 2.07499 A17 2.08547 0.00002 0.00000 0.00024 0.00024 2.08571 A18 2.09490 0.00001 0.00000 -0.00017 -0.00017 2.09473 A19 1.55785 0.00000 0.00000 0.00105 0.00105 1.55890 A20 1.87776 0.00002 0.00000 0.00024 0.00024 1.87800 A21 1.64863 -0.00003 0.00000 -0.00126 -0.00126 1.64737 A22 2.21573 -0.00001 0.00000 -0.00003 -0.00003 2.21570 A23 2.10326 -0.00002 0.00000 -0.00013 -0.00013 2.10313 A24 1.88784 0.00003 0.00000 0.00005 0.00005 1.88788 A25 1.87868 -0.00001 0.00000 -0.00035 -0.00036 1.87832 A26 1.55962 -0.00001 0.00000 -0.00068 -0.00068 1.55895 A27 1.64637 0.00001 0.00000 0.00166 0.00166 1.64803 A28 2.21615 -0.00004 0.00000 -0.00086 -0.00086 2.21530 A29 1.88817 -0.00002 0.00000 -0.00025 -0.00025 1.88793 A30 2.10210 0.00007 0.00000 0.00100 0.00100 2.10310 A31 1.93136 -0.00001 0.00000 -0.00014 -0.00014 1.93122 A32 1.86473 0.00000 0.00000 -0.00009 -0.00009 1.86464 A33 1.96290 0.00001 0.00000 0.00021 0.00021 1.96311 A34 1.86313 0.00001 0.00000 0.00003 0.00003 1.86315 A35 1.93875 -0.00001 0.00000 -0.00010 -0.00011 1.93865 A36 1.89839 -0.00001 0.00000 0.00008 0.00008 1.89847 A37 1.96336 0.00000 0.00000 -0.00040 -0.00040 1.96296 A38 1.93147 -0.00001 0.00000 -0.00026 -0.00026 1.93121 A39 1.86430 0.00001 0.00000 0.00040 0.00040 1.86470 A40 1.93883 -0.00001 0.00000 -0.00021 -0.00021 1.93863 A41 1.89818 0.00001 0.00000 0.00037 0.00037 1.89855 A42 1.86306 0.00000 0.00000 0.00017 0.00017 1.86323 A43 1.85216 0.00001 0.00000 0.00004 0.00004 1.85219 A44 2.29217 0.00006 0.00000 0.00057 0.00057 2.29275 A45 2.13880 -0.00007 0.00000 -0.00060 -0.00060 2.13820 A46 1.85208 -0.00003 0.00000 0.00022 0.00022 1.85230 A47 2.29267 -0.00002 0.00000 -0.00054 -0.00054 2.29214 A48 2.13837 0.00004 0.00000 0.00032 0.00032 2.13869 A49 1.93207 0.00001 0.00000 0.00007 0.00007 1.93214 D1 -1.13174 0.00000 0.00000 0.00050 0.00050 -1.13124 D2 -2.95126 0.00001 0.00000 0.00052 0.00052 -2.95074 D3 0.59941 0.00000 0.00000 0.00078 0.00078 0.60019 D4 1.75776 0.00001 0.00000 0.00142 0.00142 1.75918 D5 -0.06176 0.00001 0.00000 0.00144 0.00144 -0.06032 D6 -2.79427 0.00001 0.00000 0.00170 0.00170 -2.79257 D7 0.00013 -0.00001 0.00000 0.00022 0.00022 0.00035 D8 2.89134 -0.00001 0.00000 -0.00019 -0.00019 2.89115 D9 -2.89076 -0.00001 0.00000 -0.00066 -0.00066 -2.89142 D10 0.00045 -0.00001 0.00000 -0.00107 -0.00107 -0.00062 D11 -3.05135 0.00001 0.00000 -0.00269 -0.00269 -3.05404 D12 0.98389 0.00002 0.00000 -0.00313 -0.00313 0.98076 D13 -0.94742 0.00000 0.00000 -0.00277 -0.00277 -0.95019 D14 -0.93597 0.00000 0.00000 -0.00286 -0.00286 -0.93883 D15 3.09927 0.00000 0.00000 -0.00330 -0.00330 3.09597 D16 1.16796 -0.00002 0.00000 -0.00294 -0.00294 1.16502 D17 1.11712 -0.00002 0.00000 -0.00294 -0.00294 1.11418 D18 -1.13082 -0.00002 0.00000 -0.00339 -0.00339 -1.13421 D19 -3.06213 -0.00004 0.00000 -0.00302 -0.00302 -3.06515 D20 -0.56333 -0.00002 0.00000 -0.00170 -0.00170 -0.56502 D21 -2.74350 0.00000 0.00000 -0.00093 -0.00093 -2.74442 D22 1.51810 0.00000 0.00000 -0.00123 -0.00123 1.51688 D23 1.20721 0.00000 0.00000 -0.00096 -0.00096 1.20624 D24 -0.97296 0.00002 0.00000 -0.00019 -0.00019 -0.97316 D25 -2.99455 0.00001 0.00000 -0.00049 -0.00049 -2.99504 D26 2.97715 -0.00002 0.00000 -0.00138 -0.00139 2.97576 D27 0.79698 0.00000 0.00000 -0.00061 -0.00061 0.79636 D28 -1.22461 0.00000 0.00000 -0.00091 -0.00091 -1.22552 D29 1.13056 0.00001 0.00000 0.00071 0.00070 1.13126 D30 -1.75927 0.00001 0.00000 0.00106 0.00106 -1.75821 D31 2.95011 0.00001 0.00000 0.00072 0.00072 2.95082 D32 0.06028 0.00001 0.00000 0.00107 0.00107 0.06135 D33 -0.60045 0.00002 0.00000 -0.00002 -0.00002 -0.60047 D34 2.79290 0.00002 0.00000 0.00034 0.00034 2.79324 D35 -0.97871 -0.00003 0.00000 -0.00354 -0.00354 -0.98225 D36 3.05515 0.00002 0.00000 -0.00226 -0.00226 3.05289 D37 0.95232 -0.00004 0.00000 -0.00326 -0.00326 0.94906 D38 -3.09403 -0.00002 0.00000 -0.00344 -0.00344 -3.09748 D39 0.93983 0.00003 0.00000 -0.00216 -0.00216 0.93766 D40 -1.16301 -0.00004 0.00000 -0.00317 -0.00317 -1.16617 D41 1.13594 -0.00002 0.00000 -0.00343 -0.00343 1.13251 D42 -1.11338 0.00002 0.00000 -0.00216 -0.00216 -1.11554 D43 3.06697 -0.00004 0.00000 -0.00316 -0.00316 3.06382 D44 2.74519 -0.00002 0.00000 -0.00096 -0.00096 2.74423 D45 -1.51614 -0.00001 0.00000 -0.00104 -0.00104 -1.51718 D46 0.56556 -0.00001 0.00000 -0.00087 -0.00087 0.56469 D47 0.97384 0.00000 0.00000 -0.00089 -0.00089 0.97295 D48 2.99569 0.00000 0.00000 -0.00098 -0.00097 2.99472 D49 -1.20579 0.00000 0.00000 -0.00081 -0.00081 -1.20660 D50 -0.79529 -0.00001 0.00000 -0.00163 -0.00163 -0.79692 D51 1.22656 0.00000 0.00000 -0.00172 -0.00172 1.22484 D52 -2.97492 0.00000 0.00000 -0.00155 -0.00155 -2.97647 D53 -0.00284 0.00002 0.00000 0.00376 0.00376 0.00092 D54 1.79463 -0.00002 0.00000 0.00212 0.00212 1.79676 D55 -1.76261 0.00002 0.00000 0.00214 0.00214 -1.76047 D56 -1.79694 0.00002 0.00000 0.00216 0.00216 -1.79478 D57 0.00053 -0.00003 0.00000 0.00052 0.00052 0.00105 D58 2.72647 0.00002 0.00000 0.00053 0.00054 2.72701 D59 1.75896 0.00001 0.00000 0.00246 0.00246 1.76143 D60 -2.72675 -0.00004 0.00000 0.00082 0.00082 -2.72592 D61 -0.00081 0.00001 0.00000 0.00084 0.00084 0.00003 D62 1.83530 0.00003 0.00000 -0.00044 -0.00044 1.83487 D63 -1.29512 -0.00001 0.00000 -0.00096 -0.00096 -1.29608 D64 -2.84620 0.00001 0.00000 0.00003 0.00003 -2.84617 D65 0.30657 -0.00003 0.00000 -0.00050 -0.00050 0.30607 D66 -0.08727 0.00002 0.00000 -0.00023 -0.00023 -0.08750 D67 3.06549 -0.00002 0.00000 -0.00075 -0.00075 3.06474 D68 -1.83419 -0.00002 0.00000 -0.00132 -0.00132 -1.83551 D69 1.29559 0.00004 0.00000 -0.00129 -0.00129 1.29430 D70 0.08859 -0.00003 0.00000 -0.00113 -0.00113 0.08746 D71 -3.06481 0.00003 0.00000 -0.00109 -0.00110 -3.06591 D72 2.84669 -0.00002 0.00000 -0.00161 -0.00161 2.84508 D73 -0.30671 0.00004 0.00000 -0.00158 -0.00158 -0.30829 D74 -0.00128 0.00000 0.00000 0.00149 0.00149 0.00021 D75 2.17485 -0.00002 0.00000 0.00069 0.00069 2.17554 D76 -2.06285 -0.00002 0.00000 0.00101 0.00101 -2.06184 D77 -2.17685 0.00001 0.00000 0.00159 0.00159 -2.17525 D78 -0.00072 -0.00001 0.00000 0.00079 0.00079 0.00007 D79 2.04477 -0.00001 0.00000 0.00111 0.00111 2.04588 D80 2.06068 0.00000 0.00000 0.00157 0.00157 2.06225 D81 -2.04638 -0.00002 0.00000 0.00077 0.00077 -2.04561 D82 -0.00089 -0.00001 0.00000 0.00109 0.00109 0.00019 D83 0.14704 -0.00004 0.00000 -0.00050 -0.00050 0.14654 D84 -3.00450 0.00000 0.00000 -0.00002 -0.00002 -3.00453 D85 -0.14752 0.00005 0.00000 0.00099 0.00099 -0.14653 D86 3.00459 -0.00001 0.00000 0.00097 0.00097 3.00556 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008923 0.001800 NO RMS Displacement 0.002000 0.001200 NO Predicted change in Energy=-7.512875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628514 -1.924536 0.118702 2 6 0 -1.317621 -2.180902 0.425977 3 6 0 -2.156165 0.403996 0.299473 4 6 0 -3.058960 -0.597844 0.053978 5 1 0 -3.245721 -2.700494 -0.289427 6 1 0 -4.001411 -0.370303 -0.403590 7 6 0 -0.391740 -1.258124 -1.382917 8 1 0 0.560671 -1.606327 -1.057428 9 6 0 -0.815088 0.043471 -1.446823 10 1 0 -0.257608 0.911437 -1.181769 11 1 0 -2.428721 1.419539 0.080654 12 1 0 -0.936950 -3.177965 0.305314 13 6 0 -1.052338 0.201433 1.321204 14 1 0 -0.224509 0.869733 1.126002 15 1 0 -1.461285 0.483603 2.285737 16 6 0 -0.571531 -1.280998 1.393906 17 1 0 0.496052 -1.351882 1.235026 18 1 0 -0.765398 -1.662559 2.390905 19 6 0 -1.195760 -2.052665 -2.339542 20 6 0 -1.904449 0.126197 -2.446465 21 8 0 -2.156246 -1.182850 -2.854046 22 8 0 -1.128330 -3.197135 -2.664724 23 8 0 -2.512656 1.058365 -2.872381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370614 0.000000 3 C 2.382825 2.720451 0.000000 4 C 1.396275 2.382586 1.370763 0.000000 5 H 1.072205 2.121166 3.342423 2.138677 0.000000 6 H 2.138522 3.342033 2.121030 1.072081 2.452324 7 C 2.775270 2.231787 2.950640 3.100758 3.379549 8 H 3.414007 2.461424 3.641946 3.918417 4.034308 9 C 3.100393 2.950891 2.231146 2.774644 3.844071 10 H 3.918567 3.642943 2.460913 3.413587 4.771911 11 H 3.350254 3.783777 1.074009 2.113705 4.216529 12 H 2.113598 1.074060 3.783776 3.350093 2.431485 13 C 2.906903 2.558774 1.517695 2.504244 3.978220 14 H 3.821235 3.315313 2.152059 3.367066 4.886479 15 H 3.443486 3.252527 2.105811 2.950058 4.467007 16 C 2.504289 1.517684 2.558916 2.906786 3.464082 17 H 3.367050 2.152032 3.315512 3.821198 4.259527 18 H 2.950041 2.105842 3.252533 3.443149 3.796510 19 C 2.848186 2.771171 3.731214 3.364068 2.970689 20 C 3.363014 3.730683 2.771409 2.847691 3.800263 21 O 3.100060 3.529583 3.530264 3.100602 3.172928 22 O 3.408449 3.258987 4.776092 4.227882 3.220564 23 O 4.225837 4.774947 3.258211 3.406619 4.619313 6 7 8 9 10 6 H 0.000000 7 C 3.844091 0.000000 8 H 4.771567 1.065023 0.000000 9 C 3.378195 1.370204 2.183157 0.000000 10 H 4.032925 2.182991 2.650316 1.065084 0.000000 11 H 2.431333 3.668952 4.403130 2.613534 2.562345 12 H 4.216211 2.614033 2.563198 3.669126 4.404104 13 C 3.463932 3.143082 3.395244 2.782662 2.720399 14 H 4.259382 3.293997 3.393338 2.766029 2.308384 15 H 3.796561 4.199591 4.430899 3.813567 3.695332 16 C 3.977994 2.782732 2.719699 3.143768 3.396972 17 H 4.886280 2.765970 2.307437 3.295210 3.395808 18 H 4.466644 3.813780 3.694945 4.200138 4.432528 19 C 3.801306 1.480835 2.219929 2.309901 3.317600 20 C 2.969360 2.309928 3.317813 1.480823 2.219943 21 O 3.173264 2.298558 3.284632 2.298444 3.284415 22 O 4.621505 2.438310 2.822551 3.476051 4.453951 23 O 3.217516 3.476048 4.454208 2.438024 2.822233 11 12 13 14 15 11 H 0.000000 12 H 4.838688 0.000000 13 C 2.217470 3.530677 0.000000 14 H 2.500718 4.191057 1.081679 0.000000 15 H 2.583467 4.195722 1.084980 1.738879 0.000000 16 C 3.530819 2.217442 1.560148 2.194957 2.168142 17 H 4.191377 2.500487 2.194932 2.338090 2.881695 18 H 4.195621 2.583713 2.168194 2.881847 2.258612 19 C 4.408371 2.885922 4.301463 4.636133 5.281701 20 C 2.886853 4.407475 3.863558 4.017158 4.766327 21 O 3.931811 3.930487 4.535148 4.877037 5.447698 22 O 5.526463 2.976259 5.238670 5.632575 6.177844 23 O 2.976223 5.525132 4.522500 4.610668 5.295461 16 17 18 19 20 16 C 0.000000 17 H 1.081666 0.000000 18 H 1.084979 1.738916 0.000000 19 C 3.863129 4.016324 4.765975 0.000000 20 C 4.301781 4.636863 5.281783 2.293711 0.000000 21 O 4.534981 4.876860 5.447393 1.394211 1.393962 22 O 4.522619 4.609948 5.295850 1.191681 3.419728 23 O 5.238491 5.633152 6.177258 3.420034 1.191745 21 22 23 21 O 0.000000 22 O 2.269317 0.000000 23 O 2.269451 4.479817 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 0.817045 -0.697284 1.434203 2 6 0 1.253703 -1.360232 0.316880 3 6 0 1.254656 1.360218 0.314814 4 6 0 0.817728 0.698990 1.433233 5 1 0 0.272714 -1.224587 2.192675 6 1 0 0.273477 1.227736 2.190582 7 6 0 -0.345623 -0.685214 -1.085753 8 1 0 0.058645 -1.325481 -1.834686 9 6 0 -0.345478 0.684990 -1.085776 10 1 0 0.058284 1.324835 -1.835427 11 1 0 1.094476 2.419344 0.236762 12 1 0 1.092484 -2.419342 0.240073 13 6 0 2.378212 0.778967 -0.523736 14 1 0 2.341291 1.167122 -1.532696 15 1 0 3.308497 1.128282 -0.088154 16 6 0 2.377806 -0.781181 -0.522440 17 1 0 2.340752 -1.170967 -1.530753 18 1 0 3.307801 -1.130329 -0.086109 19 6 0 -1.456214 -1.146807 -0.221813 20 6 0 -1.455918 1.146905 -0.221836 21 8 0 -2.002943 0.000277 0.351870 22 8 0 -1.869631 -2.239592 0.012730 23 8 0 -1.867916 2.240225 0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366368 0.8948408 0.6724405 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 824.6544339197 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= 2.91D-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_endo_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000625 0.000034 0.000109 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) = -605.610368021 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000038746 0.000026143 0.000050245 2 6 0.000050147 -0.000102557 0.000017738 3 6 -0.000061623 -0.000093195 0.000022719 4 6 0.000092676 0.000049477 -0.000002523 5 1 0.000017806 0.000022249 -0.000024214 6 1 -0.000081151 0.000006636 -0.000025386 7 6 -0.000120826 0.000095475 -0.000107323 8 1 0.000027961 -0.000015577 0.000025134 9 6 0.000154536 -0.000132369 -0.000070917 10 1 -0.000033456 0.000017604 0.000037627 11 1 0.000001373 0.000006865 -0.000007489 12 1 -0.000007442 0.000021352 0.000008663 13 6 0.000012732 0.000038925 0.000002214 14 1 0.000004187 -0.000001626 -0.000007694 15 1 -0.000001270 -0.000001379 0.000001559 16 6 -0.000006606 0.000008435 -0.000039439 17 1 0.000005278 -0.000001110 0.000001232 18 1 -0.000005333 0.000001548 -0.000000210 19 6 -0.000032772 0.000049188 0.000023075 20 6 -0.000110523 0.000092445 0.000160246 21 8 0.000060292 0.000008483 0.000007061 22 8 0.000043760 -0.000085860 0.000006175 23 8 0.000029002 -0.000011150 -0.000078493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160246 RMS 0.000055404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083583 RMS 0.000019764 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 18 29 30 34 36 37 38 40 41 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 --- -0.06829 0.00064 0.00437 0.01073 0.01209 Eigenvalues --- 0.01566 0.01690 0.01945 0.02063 0.02411 Eigenvalues --- 0.02849 0.03056 0.03297 0.03536 0.03718 Eigenvalues --- 0.03904 0.04685 0.05124 0.05183 0.05349 Eigenvalues --- 0.05730 0.06374 0.07227 0.07600 0.08576 Eigenvalues --- 0.08869 0.09619 0.09833 0.10474 0.10697 Eigenvalues --- 0.10966 0.13316 0.13661 0.13971 0.15001 Eigenvalues --- 0.16776 0.19036 0.23004 0.24079 0.25844 Eigenvalues --- 0.26189 0.28284 0.29019 0.29478 0.29580 Eigenvalues --- 0.29698 0.29781 0.29886 0.29991 0.30226 Eigenvalues --- 0.30633 0.31521 0.34259 0.36099 0.37655 Eigenvalues --- 0.38555 0.41396 0.42093 0.43524 0.53949 Eigenvalues --- 0.70564 0.74477 0.84311 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 D33 1 0.56239 0.51003 0.18201 -0.15203 0.14108 D34 D58 D3 D46 R7 1 0.14080 0.13306 -0.12831 -0.12597 -0.12474 RFO step: Lambda0=1.972125879D-08 Lambda=-3.46021767D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028095 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59008 0.00003 0.00000 0.00021 0.00021 2.59030 R2 2.63858 0.00001 0.00000 -0.00007 -0.00007 2.63851 R3 2.02617 -0.00002 0.00000 -0.00007 -0.00007 2.02610 R4 4.21747 0.00001 0.00000 -0.00045 -0.00045 4.21701 R5 2.02968 -0.00002 0.00000 -0.00009 -0.00009 2.02958 R6 2.86801 -0.00002 0.00000 0.00003 0.00003 2.86803 R7 2.59037 -0.00005 0.00000 -0.00006 -0.00006 2.59031 R8 4.21626 0.00001 0.00000 -0.00050 -0.00050 4.21576 R9 2.02958 0.00001 0.00000 0.00003 0.00003 2.02962 R10 2.86803 0.00000 0.00000 0.00001 0.00001 2.86803 R11 2.02594 0.00008 0.00000 0.00028 0.00028 2.02622 R12 2.01260 0.00004 0.00000 0.00013 0.00013 2.01273 R13 2.58931 -0.00007 0.00000 -0.00008 -0.00008 2.58923 R14 2.79837 -0.00005 0.00000 -0.00013 -0.00013 2.79824 R15 2.01272 0.00001 0.00000 -0.00002 -0.00002 2.01270 R16 2.79835 0.00000 0.00000 -0.00005 -0.00005 2.79830 R17 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R18 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R19 2.94825 0.00000 0.00000 0.00006 0.00006 2.94831 R20 2.04405 0.00001 0.00000 0.00002 0.00002 2.04407 R21 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R22 2.63468 -0.00001 0.00000 -0.00008 -0.00008 2.63460 R23 2.25195 0.00008 0.00000 0.00011 0.00011 2.25206 R24 2.63421 0.00002 0.00000 0.00020 0.00020 2.63441 R25 2.25207 0.00000 0.00000 -0.00004 -0.00004 2.25203 A1 2.07483 0.00001 0.00000 0.00010 0.00010 2.07493 A2 2.09501 0.00000 0.00000 -0.00007 -0.00007 2.09494 A3 2.08579 -0.00001 0.00000 -0.00016 -0.00016 2.08563 A4 1.70898 -0.00001 0.00000 0.00000 0.00000 1.70897 A5 2.07994 0.00002 0.00000 0.00007 0.00007 2.08001 A6 2.09699 -0.00001 0.00000 -0.00025 -0.00025 2.09674 A7 1.71706 0.00001 0.00000 0.00015 0.00015 1.71720 A8 1.63866 -0.00001 0.00000 0.00007 0.00007 1.63873 A9 2.03516 0.00000 0.00000 0.00010 0.00010 2.03526 A10 1.70883 0.00001 0.00000 0.00022 0.00022 1.70905 A11 2.07996 -0.00001 0.00000 -0.00002 -0.00002 2.07994 A12 2.09674 0.00002 0.00000 0.00014 0.00014 2.09688 A13 1.71718 0.00000 0.00000 -0.00003 -0.00003 1.71715 A14 1.63904 -0.00002 0.00000 -0.00026 -0.00026 1.63878 A15 2.03525 -0.00001 0.00000 -0.00009 -0.00009 2.03516 A16 2.07499 -0.00001 0.00000 -0.00008 -0.00008 2.07491 A17 2.08571 -0.00001 0.00000 -0.00004 -0.00004 2.08566 A18 2.09473 0.00002 0.00000 0.00020 0.00020 2.09493 A19 1.55890 0.00000 0.00000 -0.00018 -0.00018 1.55872 A20 1.87800 0.00000 0.00000 0.00005 0.00005 1.87805 A21 1.64737 -0.00001 0.00000 0.00009 0.00009 1.64746 A22 2.21570 -0.00001 0.00000 -0.00005 -0.00005 2.21565 A23 2.10313 -0.00002 0.00000 -0.00003 -0.00003 2.10311 A24 1.88788 0.00003 0.00000 0.00010 0.00010 1.88798 A25 1.87832 0.00001 0.00000 0.00006 0.00006 1.87838 A26 1.55895 -0.00001 0.00000 -0.00003 -0.00003 1.55891 A27 1.64803 -0.00003 0.00000 -0.00018 -0.00018 1.64786 A28 2.21530 0.00001 0.00000 0.00027 0.00027 2.21557 A29 1.88793 0.00002 0.00000 0.00001 0.00001 1.88793 A30 2.10310 -0.00001 0.00000 -0.00024 -0.00024 2.10286 A31 1.93122 0.00000 0.00000 -0.00003 -0.00003 1.93119 A32 1.86464 0.00000 0.00000 0.00008 0.00008 1.86472 A33 1.96311 -0.00001 0.00000 -0.00011 -0.00011 1.96301 A34 1.86315 0.00000 0.00000 0.00007 0.00007 1.86323 A35 1.93865 0.00000 0.00000 0.00000 0.00000 1.93865 A36 1.89847 0.00000 0.00000 -0.00001 -0.00001 1.89846 A37 1.96296 0.00001 0.00000 0.00010 0.00010 1.96306 A38 1.93121 -0.00001 0.00000 0.00004 0.00004 1.93125 A39 1.86470 0.00000 0.00000 -0.00008 -0.00008 1.86461 A40 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A41 1.89855 -0.00001 0.00000 -0.00011 -0.00011 1.89844 A42 1.86323 0.00000 0.00000 0.00002 0.00002 1.86325 A43 1.85219 -0.00003 0.00000 -0.00006 -0.00006 1.85214 A44 2.29275 -0.00004 0.00000 -0.00023 -0.00023 2.29251 A45 2.13820 0.00007 0.00000 0.00029 0.00029 2.13849 A46 1.85230 -0.00004 0.00000 -0.00012 -0.00012 1.85218 A47 2.29214 0.00006 0.00000 0.00024 0.00024 2.29237 A48 2.13869 -0.00002 0.00000 -0.00011 -0.00011 2.13857 A49 1.93214 0.00003 0.00000 0.00003 0.00003 1.93217 D1 -1.13124 0.00001 0.00000 0.00019 0.00019 -1.13105 D2 -2.95074 0.00000 0.00000 -0.00001 -0.00001 -2.95074 D3 0.60019 -0.00001 0.00000 0.00021 0.00021 0.60040 D4 1.75918 0.00000 0.00000 -0.00044 -0.00044 1.75874 D5 -0.06032 -0.00001 0.00000 -0.00064 -0.00064 -0.06095 D6 -2.79257 -0.00002 0.00000 -0.00042 -0.00042 -2.79299 D7 0.00035 -0.00001 0.00000 -0.00014 -0.00014 0.00020 D8 2.89115 0.00000 0.00000 0.00022 0.00022 2.89137 D9 -2.89142 0.00000 0.00000 0.00047 0.00047 -2.89095 D10 -0.00062 0.00001 0.00000 0.00084 0.00084 0.00021 D11 -3.05404 -0.00002 0.00000 0.00014 0.00014 -3.05390 D12 0.98076 -0.00001 0.00000 0.00025 0.00025 0.98101 D13 -0.95019 -0.00004 0.00000 0.00010 0.00010 -0.95009 D14 -0.93883 0.00000 0.00000 0.00025 0.00025 -0.93858 D15 3.09597 0.00001 0.00000 0.00036 0.00036 3.09633 D16 1.16502 -0.00002 0.00000 0.00021 0.00021 1.16523 D17 1.11418 0.00000 0.00000 0.00038 0.00038 1.11457 D18 -1.13421 0.00001 0.00000 0.00049 0.00049 -1.13371 D19 -3.06515 -0.00002 0.00000 0.00034 0.00034 -3.06481 D20 -0.56502 0.00001 0.00000 -0.00030 -0.00030 -0.56532 D21 -2.74442 0.00001 0.00000 -0.00042 -0.00042 -2.74485 D22 1.51688 0.00001 0.00000 -0.00043 -0.00043 1.51645 D23 1.20624 0.00000 0.00000 -0.00031 -0.00031 1.20594 D24 -0.97316 -0.00001 0.00000 -0.00043 -0.00043 -0.97359 D25 -2.99504 -0.00001 0.00000 -0.00043 -0.00043 -2.99547 D26 2.97576 0.00000 0.00000 -0.00008 -0.00008 2.97568 D27 0.79636 0.00000 0.00000 -0.00021 -0.00021 0.79616 D28 -1.22552 0.00000 0.00000 -0.00021 -0.00021 -1.22573 D29 1.13126 0.00000 0.00000 -0.00010 -0.00010 1.13117 D30 -1.75821 -0.00001 0.00000 -0.00043 -0.00043 -1.75864 D31 2.95082 0.00000 0.00000 0.00000 0.00000 2.95082 D32 0.06135 0.00000 0.00000 -0.00034 -0.00034 0.06101 D33 -0.60047 0.00001 0.00000 0.00004 0.00004 -0.60043 D34 2.79324 0.00000 0.00000 -0.00029 -0.00029 2.79295 D35 -0.98225 0.00000 0.00000 0.00042 0.00042 -0.98183 D36 3.05289 -0.00001 0.00000 0.00013 0.00013 3.05302 D37 0.94906 0.00001 0.00000 0.00037 0.00037 0.94943 D38 -3.09748 0.00000 0.00000 0.00040 0.00040 -3.09708 D39 0.93766 0.00000 0.00000 0.00010 0.00010 0.93777 D40 -1.16617 0.00001 0.00000 0.00035 0.00035 -1.16582 D41 1.13251 0.00002 0.00000 0.00055 0.00055 1.13306 D42 -1.11554 0.00001 0.00000 0.00025 0.00025 -1.11528 D43 3.06382 0.00003 0.00000 0.00050 0.00050 3.06431 D44 2.74423 0.00000 0.00000 -0.00025 -0.00025 2.74399 D45 -1.51718 0.00000 0.00000 -0.00013 -0.00013 -1.51731 D46 0.56469 0.00000 0.00000 -0.00015 -0.00015 0.56453 D47 0.97295 -0.00001 0.00000 -0.00037 -0.00037 0.97258 D48 2.99472 0.00000 0.00000 -0.00025 -0.00025 2.99447 D49 -1.20660 0.00000 0.00000 -0.00028 -0.00028 -1.20687 D50 -0.79692 0.00000 0.00000 -0.00019 -0.00019 -0.79711 D51 1.22484 0.00001 0.00000 -0.00007 -0.00007 1.22477 D52 -2.97647 0.00001 0.00000 -0.00010 -0.00010 -2.97657 D53 0.00092 -0.00002 0.00000 -0.00047 -0.00047 0.00045 D54 1.79676 -0.00001 0.00000 -0.00033 -0.00033 1.79642 D55 -1.76047 0.00001 0.00000 -0.00030 -0.00030 -1.76077 D56 -1.79478 -0.00001 0.00000 -0.00025 -0.00025 -1.79503 D57 0.00105 0.00000 0.00000 -0.00011 -0.00011 0.00094 D58 2.72701 0.00002 0.00000 -0.00007 -0.00007 2.72693 D59 1.76143 -0.00002 0.00000 -0.00031 -0.00031 1.76112 D60 -2.72592 -0.00001 0.00000 -0.00017 -0.00017 -2.72609 D61 0.00003 0.00001 0.00000 -0.00014 -0.00014 -0.00010 D62 1.83487 0.00001 0.00000 0.00008 0.00008 1.83495 D63 -1.29608 0.00000 0.00000 0.00024 0.00024 -1.29584 D64 -2.84617 -0.00001 0.00000 -0.00008 -0.00008 -2.84625 D65 0.30607 -0.00001 0.00000 0.00008 0.00008 0.30615 D66 -0.08750 0.00000 0.00000 -0.00003 -0.00003 -0.08753 D67 3.06474 0.00000 0.00000 0.00013 0.00013 3.06487 D68 -1.83551 -0.00002 0.00000 0.00025 0.00025 -1.83526 D69 1.29430 0.00003 0.00000 0.00070 0.00070 1.29500 D70 0.08746 -0.00002 0.00000 0.00025 0.00025 0.08771 D71 -3.06591 0.00003 0.00000 0.00070 0.00070 -3.06521 D72 2.84508 0.00001 0.00000 0.00042 0.00042 2.84550 D73 -0.30829 0.00005 0.00000 0.00087 0.00087 -0.30742 D74 0.00021 0.00000 0.00000 0.00034 0.00034 0.00056 D75 2.17554 0.00000 0.00000 0.00048 0.00048 2.17602 D76 -2.06184 0.00000 0.00000 0.00045 0.00045 -2.06138 D77 -2.17525 0.00000 0.00000 0.00045 0.00045 -2.17480 D78 0.00007 0.00000 0.00000 0.00060 0.00060 0.00067 D79 2.04588 0.00000 0.00000 0.00057 0.00057 2.04644 D80 2.06225 0.00000 0.00000 0.00037 0.00037 2.06262 D81 -2.04561 0.00000 0.00000 0.00051 0.00051 -2.04510 D82 0.00019 0.00000 0.00000 0.00048 0.00048 0.00068 D83 0.14654 -0.00001 0.00000 0.00020 0.00020 0.14674 D84 -3.00453 -0.00001 0.00000 0.00005 0.00005 -3.00448 D85 -0.14653 0.00002 0.00000 -0.00028 -0.00028 -0.14680 D86 3.00556 -0.00002 0.00000 -0.00068 -0.00068 3.00488 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.631484D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2318 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0741 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3708 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2311 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0721 -DE/DX = 0.0001 ! ! R12 R(7,8) 1.065 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3702 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.4808 -DE/DX = -0.0001 ! ! R15 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5601 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3942 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1917 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.394 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8792 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0352 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5072 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.9171 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1718 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.149 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.38 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.8882 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6061 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.9088 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1732 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1344 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3872 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.9099 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6112 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.8882 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.5021 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0192 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.3185 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6013 -DE/DX = 0.0 ! ! A21 A(2,7,19) 94.3874 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9505 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5007 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.1677 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.62 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.321 -DE/DX = 0.0 ! ! A27 A(3,9,20) 94.4253 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9271 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.1703 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4985 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.6507 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.836 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.4782 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.7508 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0763 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7746 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.4693 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.6502 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.8392 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0751 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.7786 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7552 -DE/DX = 0.0 ! ! A43 A(7,19,21) 106.1229 -DE/DX = 0.0 ! ! A44 A(7,19,22) 131.3647 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.5097 -DE/DX = 0.0001 ! ! A46 A(9,20,21) 106.129 -DE/DX = 0.0 ! ! A47 A(9,20,23) 131.3297 -DE/DX = 0.0001 ! ! A48 A(21,20,23) 122.5378 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.7034 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8153 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0649 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3883 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.7936 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.4559 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.0027 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0199 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6506 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6664 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0357 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.9835 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.1932 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.4419 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7909 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.3858 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.7507 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.8381 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9852 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.6203 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.3735 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.2438 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.9107 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.1126 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7577 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.6031 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.4987 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6284 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.2171 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8165 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7383 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0698 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.515 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4044 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 160.0408 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.2786 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.9179 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.3771 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4723 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7241 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.8167 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8881 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.9155 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.5437 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.233 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.9282 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.3541 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.7461 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5848 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.1329 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6603 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.1784 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5393 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0527 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.9465 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -100.8677 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -102.8335 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0602 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 156.246 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 100.9223 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -156.1839 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0018 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 105.1302 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -74.2599 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -163.0733 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 17.5367 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -5.0132 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 175.5968 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -105.167 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 74.1581 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 5.0112 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -175.6636 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 163.0113 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -17.6636 -DE/DX = 0.0001 ! ! D74 D(3,13,16,2) 0.0123 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.6492 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1346 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.6329 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.004 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2202 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.158 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.2051 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0111 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 8.3962 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -172.1467 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -8.3953 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 172.2058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628514 -1.924536 0.118702 2 6 0 -1.317621 -2.180902 0.425977 3 6 0 -2.156165 0.403996 0.299473 4 6 0 -3.058960 -0.597844 0.053978 5 1 0 -3.245721 -2.700494 -0.289427 6 1 0 -4.001411 -0.370303 -0.403590 7 6 0 -0.391740 -1.258124 -1.382917 8 1 0 0.560671 -1.606327 -1.057428 9 6 0 -0.815088 0.043471 -1.446823 10 1 0 -0.257608 0.911437 -1.181769 11 1 0 -2.428721 1.419539 0.080654 12 1 0 -0.936950 -3.177965 0.305314 13 6 0 -1.052338 0.201433 1.321204 14 1 0 -0.224509 0.869733 1.126002 15 1 0 -1.461285 0.483603 2.285737 16 6 0 -0.571531 -1.280998 1.393906 17 1 0 0.496052 -1.351882 1.235026 18 1 0 -0.765398 -1.662559 2.390905 19 6 0 -1.195760 -2.052665 -2.339542 20 6 0 -1.904449 0.126197 -2.446465 21 8 0 -2.156246 -1.182850 -2.854046 22 8 0 -1.128330 -3.197135 -2.664724 23 8 0 -2.512656 1.058365 -2.872381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370614 0.000000 3 C 2.382825 2.720451 0.000000 4 C 1.396275 2.382586 1.370763 0.000000 5 H 1.072205 2.121166 3.342423 2.138677 0.000000 6 H 2.138522 3.342033 2.121030 1.072081 2.452324 7 C 2.775270 2.231787 2.950640 3.100758 3.379549 8 H 3.414007 2.461424 3.641946 3.918417 4.034308 9 C 3.100393 2.950891 2.231146 2.774644 3.844071 10 H 3.918567 3.642943 2.460913 3.413587 4.771911 11 H 3.350254 3.783777 1.074009 2.113705 4.216529 12 H 2.113598 1.074060 3.783776 3.350093 2.431485 13 C 2.906903 2.558774 1.517695 2.504244 3.978220 14 H 3.821235 3.315313 2.152059 3.367066 4.886479 15 H 3.443486 3.252527 2.105811 2.950058 4.467007 16 C 2.504289 1.517684 2.558916 2.906786 3.464082 17 H 3.367050 2.152032 3.315512 3.821198 4.259527 18 H 2.950041 2.105842 3.252533 3.443149 3.796510 19 C 2.848186 2.771171 3.731214 3.364068 2.970689 20 C 3.363014 3.730683 2.771409 2.847691 3.800263 21 O 3.100060 3.529583 3.530264 3.100602 3.172928 22 O 3.408449 3.258987 4.776092 4.227882 3.220564 23 O 4.225837 4.774947 3.258211 3.406619 4.619313 6 7 8 9 10 6 H 0.000000 7 C 3.844091 0.000000 8 H 4.771567 1.065023 0.000000 9 C 3.378195 1.370204 2.183157 0.000000 10 H 4.032925 2.182991 2.650316 1.065084 0.000000 11 H 2.431333 3.668952 4.403130 2.613534 2.562345 12 H 4.216211 2.614033 2.563198 3.669126 4.404104 13 C 3.463932 3.143082 3.395244 2.782662 2.720399 14 H 4.259382 3.293997 3.393338 2.766029 2.308384 15 H 3.796561 4.199591 4.430899 3.813567 3.695332 16 C 3.977994 2.782732 2.719699 3.143768 3.396972 17 H 4.886280 2.765970 2.307437 3.295210 3.395808 18 H 4.466644 3.813780 3.694945 4.200138 4.432528 19 C 3.801306 1.480835 2.219929 2.309901 3.317600 20 C 2.969360 2.309928 3.317813 1.480823 2.219943 21 O 3.173264 2.298558 3.284632 2.298444 3.284415 22 O 4.621505 2.438310 2.822551 3.476051 4.453951 23 O 3.217516 3.476048 4.454208 2.438024 2.822233 11 12 13 14 15 11 H 0.000000 12 H 4.838688 0.000000 13 C 2.217470 3.530677 0.000000 14 H 2.500718 4.191057 1.081679 0.000000 15 H 2.583467 4.195722 1.084980 1.738879 0.000000 16 C 3.530819 2.217442 1.560148 2.194957 2.168142 17 H 4.191377 2.500487 2.194932 2.338090 2.881695 18 H 4.195621 2.583713 2.168194 2.881847 2.258612 19 C 4.408371 2.885922 4.301463 4.636133 5.281701 20 C 2.886853 4.407475 3.863558 4.017158 4.766327 21 O 3.931811 3.930487 4.535148 4.877037 5.447698 22 O 5.526463 2.976259 5.238670 5.632575 6.177844 23 O 2.976223 5.525132 4.522500 4.610668 5.295461 16 17 18 19 20 16 C 0.000000 17 H 1.081666 0.000000 18 H 1.084979 1.738916 0.000000 19 C 3.863129 4.016324 4.765975 0.000000 20 C 4.301781 4.636863 5.281783 2.293711 0.000000 21 O 4.534981 4.876860 5.447393 1.394211 1.393962 22 O 4.522619 4.609948 5.295850 1.191681 3.419728 23 O 5.238491 5.633152 6.177258 3.420034 1.191745 21 22 23 21 O 0.000000 22 O 2.269317 0.000000 23 O 2.269451 4.479817 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 0.817045 -0.697284 1.434203 2 6 0 1.253703 -1.360232 0.316880 3 6 0 1.254656 1.360218 0.314814 4 6 0 0.817728 0.698990 1.433233 5 1 0 0.272714 -1.224587 2.192675 6 1 0 0.273477 1.227736 2.190582 7 6 0 -0.345623 -0.685214 -1.085753 8 1 0 0.058645 -1.325481 -1.834686 9 6 0 -0.345478 0.684990 -1.085776 10 1 0 0.058284 1.324835 -1.835427 11 1 0 1.094476 2.419344 0.236762 12 1 0 1.092484 -2.419342 0.240073 13 6 0 2.378212 0.778967 -0.523736 14 1 0 2.341291 1.167122 -1.532696 15 1 0 3.308497 1.128282 -0.088154 16 6 0 2.377806 -0.781181 -0.522440 17 1 0 2.340752 -1.170967 -1.530753 18 1 0 3.307801 -1.130329 -0.086109 19 6 0 -1.456214 -1.146807 -0.221813 20 6 0 -1.455918 1.146905 -0.221836 21 8 0 -2.002943 0.000277 0.351870 22 8 0 -1.869631 -2.239592 0.012730 23 8 0 -1.867916 2.240225 0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366368 0.8948408 0.6724405 ********************************************************************** 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 -- -20.52171 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22469 -11.22389 -11.22312 -11.22287 -11.20311 Alpha occ. eigenvalues -- -11.20276 -11.19489 -11.19450 -1.50190 -1.43504 Alpha occ. eigenvalues -- -1.38488 -1.18282 -1.11699 -1.05027 -1.04823 Alpha occ. eigenvalues -- -0.94029 -0.88085 -0.85104 -0.83645 -0.79765 Alpha occ. eigenvalues -- -0.73419 -0.69780 -0.69367 -0.68644 -0.65464 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57949 -0.57137 -0.55916 -0.53480 -0.51225 Alpha occ. eigenvalues -- -0.50144 -0.48346 -0.46609 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32440 Alpha virt. eigenvalues -- 0.07332 0.09471 0.18756 0.22033 0.23632 Alpha virt. eigenvalues -- 0.26851 0.27713 0.28222 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32817 0.32988 0.36297 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38872 0.41152 0.41331 0.42256 0.45862 Alpha virt. eigenvalues -- 0.47901 0.48373 0.56226 0.57572 0.64970 Alpha virt. eigenvalues -- 0.66602 0.68665 0.70561 0.84610 0.86096 Alpha virt. eigenvalues -- 0.87235 0.92484 0.93677 0.94057 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00625 1.02605 1.03196 Alpha virt. eigenvalues -- 1.05225 1.09011 1.09028 1.10982 1.13459 Alpha virt. eigenvalues -- 1.15767 1.16322 1.17332 1.20256 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27408 1.27709 1.29191 1.30510 Alpha virt. eigenvalues -- 1.31570 1.34017 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39626 1.41432 1.45454 1.49110 1.52610 Alpha virt. eigenvalues -- 1.59576 1.62060 1.69671 1.73427 1.77562 Alpha virt. eigenvalues -- 1.83150 1.87383 1.91080 1.91424 1.94413 Alpha virt. eigenvalues -- 1.94506 1.99509 2.03808 2.04680 2.09427 Alpha virt. eigenvalues -- 2.14112 2.16325 2.42461 2.46501 2.52177 Alpha virt. eigenvalues -- 2.61820 3.24316 3.57060 3.76533 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308923 0.440035 -0.108383 0.407170 0.401369 -0.032207 2 C 0.440035 5.483076 -0.041116 -0.108459 -0.035660 0.002504 3 C -0.108383 -0.041116 5.483143 0.440026 0.002501 -0.035690 4 C 0.407170 -0.108459 0.440026 5.308944 -0.032190 0.401367 5 H 0.401369 -0.035660 0.002501 -0.032190 0.395663 -0.001393 6 H -0.032207 0.002504 -0.035690 0.401367 -0.001393 0.395690 7 C -0.016598 0.047303 -0.020857 -0.030386 0.000984 -0.000164 8 H 0.000213 -0.009034 0.000752 0.000049 -0.000006 0.000000 9 C -0.030396 -0.020826 0.047318 -0.016631 -0.000164 0.000983 10 H 0.000050 0.000752 -0.009051 0.000210 0.000000 -0.000006 11 H 0.003347 0.000054 0.395536 -0.037541 -0.000031 -0.001859 12 H -0.037554 0.395517 0.000054 0.003349 -0.001860 -0.000031 13 C 0.010137 -0.062027 0.266996 -0.103352 0.000025 0.001772 14 H -0.000345 0.002997 -0.046017 0.003980 0.000001 -0.000021 15 H 0.000041 0.003451 -0.051848 -0.001002 -0.000005 -0.000041 16 C -0.103328 0.267022 -0.061995 0.010135 0.001770 0.000025 17 H 0.003979 -0.046013 0.002997 -0.000345 -0.000021 0.000001 18 H -0.001002 -0.051862 0.003450 0.000042 -0.000041 -0.000005 19 C -0.021842 -0.016286 0.001839 0.002643 0.000655 0.000058 20 C 0.002642 0.001843 -0.016307 -0.021887 0.000058 0.000664 21 O 0.002778 -0.001001 -0.000992 0.002762 -0.000207 -0.000209 22 O -0.001944 -0.001872 0.000004 0.000119 0.000292 0.000000 23 O 0.000120 0.000004 -0.001866 -0.001954 0.000000 0.000299 7 8 9 10 11 12 1 C -0.016598 0.000213 -0.030396 0.000050 0.003347 -0.037554 2 C 0.047303 -0.009034 -0.020826 0.000752 0.000054 0.395517 3 C -0.020857 0.000752 0.047318 -0.009051 0.395536 0.000054 4 C -0.030386 0.000049 -0.016631 0.000210 -0.037541 0.003349 5 H 0.000984 -0.000006 -0.000164 0.000000 -0.000031 -0.001860 6 H -0.000164 0.000000 0.000983 -0.000006 -0.001859 -0.000031 7 C 6.010791 0.388049 0.177861 -0.024416 0.000593 -0.011935 8 H 0.388049 0.374423 -0.024375 -0.000081 -0.000007 -0.000101 9 C 0.177861 -0.024375 6.010887 0.388050 -0.011939 0.000591 10 H -0.024416 -0.000081 0.388050 0.374455 -0.000103 -0.000007 11 H 0.000593 -0.000007 -0.011939 -0.000103 0.412468 0.000001 12 H -0.011935 -0.000101 0.000591 -0.000007 0.000001 0.412519 13 C -0.005433 -0.000226 -0.031883 -0.001201 -0.031461 0.002134 14 H 0.001098 -0.000145 -0.003346 0.002409 -0.000992 -0.000045 15 H 0.000032 0.000008 0.001581 0.000019 -0.001019 -0.000017 16 C -0.031865 -0.001195 -0.005418 -0.000225 0.002132 -0.031467 17 H -0.003347 0.002413 0.001095 -0.000145 -0.000045 -0.000993 18 H 0.001580 0.000018 0.000032 0.000008 -0.000017 -0.001019 19 C 0.140888 -0.022237 -0.071545 0.002093 -0.000045 0.001455 20 C -0.071519 0.002091 0.140907 -0.022223 0.001452 -0.000045 21 O -0.106593 0.001387 -0.106655 0.001387 0.000036 0.000036 22 O -0.083296 -0.000965 0.003745 -0.000002 0.000000 0.002105 23 O 0.003748 -0.000002 -0.083351 -0.000965 0.002104 0.000000 13 14 15 16 17 18 1 C 0.010137 -0.000345 0.000041 -0.103328 0.003979 -0.001002 2 C -0.062027 0.002997 0.003451 0.267022 -0.046013 -0.051862 3 C 0.266996 -0.046017 -0.051848 -0.061995 0.002997 0.003450 4 C -0.103352 0.003980 -0.001002 0.010135 -0.000345 0.000042 5 H 0.000025 0.000001 -0.000005 0.001770 -0.000021 -0.000041 6 H 0.001772 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005433 0.001098 0.000032 -0.031865 -0.003347 0.001580 8 H -0.000226 -0.000145 0.000008 -0.001195 0.002413 0.000018 9 C -0.031883 -0.003346 0.001581 -0.005418 0.001095 0.000032 10 H -0.001201 0.002409 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031461 -0.000992 -0.001019 0.002132 -0.000045 -0.000017 12 H 0.002134 -0.000045 -0.000017 -0.031467 -0.000993 -0.001019 13 C 5.441444 0.387055 0.396777 0.231148 -0.037067 -0.042561 14 H 0.387055 0.495947 -0.026095 -0.037067 -0.004338 0.002063 15 H 0.396777 -0.026095 0.473387 -0.042564 0.002062 -0.005573 16 C 0.231148 -0.037067 -0.042564 5.441354 0.387059 0.396798 17 H -0.037067 -0.004338 0.002062 0.387059 0.495922 -0.026090 18 H -0.042561 0.002063 -0.005573 0.396798 -0.026090 0.473367 19 C -0.000004 0.000000 0.000002 0.000387 0.000054 -0.000021 20 C 0.000391 0.000055 -0.000021 -0.000004 0.000000 0.000002 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.021842 0.002642 0.002778 -0.001944 0.000120 2 C -0.016286 0.001843 -0.001001 -0.001872 0.000004 3 C 0.001839 -0.016307 -0.000992 0.000004 -0.001866 4 C 0.002643 -0.021887 0.002762 0.000119 -0.001954 5 H 0.000655 0.000058 -0.000207 0.000292 0.000000 6 H 0.000058 0.000664 -0.000209 0.000000 0.000299 7 C 0.140888 -0.071519 -0.106593 -0.083296 0.003748 8 H -0.022237 0.002091 0.001387 -0.000965 -0.000002 9 C -0.071545 0.140907 -0.106655 0.003745 -0.083351 10 H 0.002093 -0.022223 0.001387 -0.000002 -0.000965 11 H -0.000045 0.001452 0.000036 0.000000 0.002104 12 H 0.001455 -0.000045 0.000036 0.002105 0.000000 13 C -0.000004 0.000391 -0.000012 0.000000 0.000014 14 H 0.000000 0.000055 0.000000 0.000000 0.000001 15 H 0.000002 -0.000021 0.000000 0.000000 0.000000 16 C 0.000387 -0.000004 -0.000012 0.000014 0.000000 17 H 0.000054 0.000000 0.000000 0.000001 0.000000 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.384296 -0.082778 0.189903 0.576658 -0.001264 20 C -0.082778 4.384164 0.189932 -0.001267 0.576565 21 O 0.189903 0.189932 8.630455 -0.045256 -0.045223 22 O 0.576658 -0.001267 -0.045256 8.141992 -0.000001 23 O -0.001264 0.576565 -0.045223 -0.000001 8.142159 Mulliken charges: 1 1 C -0.227206 2 C -0.250404 3 C -0.250494 4 C -0.227049 5 H 0.268259 6 H 0.268260 7 C -0.366517 8 H 0.288971 9 C -0.366521 10 H 0.288992 11 H 0.267337 12 H 0.267315 13 C -0.422668 14 H 0.222806 15 H 0.250824 16 C -0.422706 17 H 0.222823 18 H 0.250829 19 C 0.915093 20 C 0.915285 21 O -0.712516 22 O -0.590327 23 O -0.590387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041054 2 C 0.016910 3 C 0.016843 4 C 0.041211 7 C -0.077546 9 C -0.077528 13 C 0.050963 16 C 0.050946 19 C 0.915093 20 C 0.915285 21 O -0.712516 22 O -0.590327 23 O -0.590387 Electronic spatial extent (au): = 1863.7512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3186 Y= -0.0020 Z= -2.2673 Tot= 6.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1101 YY= -85.0857 ZZ= -71.4825 XY= -0.0046 XZ= 0.5030 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5507 YY= -4.5263 ZZ= 9.0770 XY= -0.0046 XZ= 0.5030 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1207 YYY= -0.0206 ZZZ= 0.4048 XYY= 31.8066 XXY= 0.0199 XXZ= -12.6600 XZZ= -9.4497 YZZ= 0.0018 YYZ= -2.8932 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9124 YYYY= -860.8616 ZZZZ= -368.3719 XXXY= -0.0802 XXXZ= 4.7226 YYYX= 0.0191 YYYZ= -0.0112 ZZZX= -24.6962 ZZZY= -0.0077 XXYY= -394.5707 XXZZ= -276.8798 YYZZ= -179.7734 XXYZ= -0.0159 YYXZ= -2.2941 ZZXY= -0.0027 N-N= 8.246544339197D+02 E-N=-3.066461017066D+03 KE= 6.044487616283D+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 - Endo - Hessian Optimisation - longer bonds||0,1|C,-2.6285142446,-1.9 245362927,0.1187021756|C,-1.3176209279,-2.180901985,0.4259770897|C,-2. 1561649365,0.4039957989,0.2994728698|C,-3.0589602632,-0.5978444534,0.0 539780514|H,-3.2457205048,-2.7004937418,-0.2894271062|H,-4.0014113237, -0.3703028332,-0.4035900947|C,-0.3917402015,-1.2581244399,-1.382917010 4|H,0.5606709031,-1.6063265918,-1.0574278698|C,-0.8150880586,0.0434713 677,-1.44682272|H,-0.2576075565,0.9114372338,-1.1817685461|H,-2.428720 7966,1.4195389802,0.0806539459|H,-0.9369498175,-3.177965154,0.30531417 49|C,-1.0523384961,0.2014332599,1.3212036372|H,-0.2245087877,0.8697326 189,1.1260016957|H,-1.4612854126,0.4836027423,2.2857374276|C,-0.571531 4691,-1.2809975785,1.3939062399|H,0.4960515164,-1.3518817869,1.2350261 741|H,-0.7653977271,-1.6625590199,2.3909049754|C,-1.1957598306,-2.0526 645112,-2.3395419477|C,-1.904449239,0.1261973278,-2.4464647823|O,-2.15 6245923,-1.1828499677,-2.8540463177|O,-1.1283295677,-3.1971349569,-2.6 647239905|O,-2.5126558151,1.0583648632,-2.8723805517||Version=EM64W-G0 9RevD.01|State=1-A|HF=-605.610368|RMSD=6.816e-009|RMSF=5.540e-005|Dipo le=1.1360938,0.4836221,2.3347362|Quadrupole=5.5560046,-2.4727062,-3.08 32984,2.8223789,-1.6733865,-0.5345302|PG=C01 [X(C10H10O3)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:33:09 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_endo_hessian.chk" -------------------------------------------------- SDATS - Endo - Hessian Optimisation - longer bonds -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6285142446,-1.9245362927,0.1187021756 C,0,-1.3176209279,-2.180901985,0.4259770897 C,0,-2.1561649365,0.4039957989,0.2994728698 C,0,-3.0589602632,-0.5978444534,0.0539780514 H,0,-3.2457205048,-2.7004937418,-0.2894271062 H,0,-4.0014113237,-0.3703028332,-0.4035900947 C,0,-0.3917402015,-1.2581244399,-1.3829170104 H,0,0.5606709031,-1.6063265918,-1.0574278698 C,0,-0.8150880586,0.0434713677,-1.44682272 H,0,-0.2576075565,0.9114372338,-1.1817685461 H,0,-2.4287207966,1.4195389802,0.0806539459 H,0,-0.9369498175,-3.177965154,0.3053141749 C,0,-1.0523384961,0.2014332599,1.3212036372 H,0,-0.2245087877,0.8697326189,1.1260016957 H,0,-1.4612854126,0.4836027423,2.2857374276 C,0,-0.5715314691,-1.2809975785,1.3939062399 H,0,0.4960515164,-1.3518817869,1.2350261741 H,0,-0.7653977271,-1.6625590199,2.3909049754 C,0,-1.1957598306,-2.0526645112,-2.3395419477 C,0,-1.904449239,0.1261973278,-2.4464647823 O,0,-2.156245923,-1.1828499677,-2.8540463177 O,0,-1.1283295677,-3.1971349569,-2.6647239905 O,0,-2.5126558151,1.0583648632,-2.8723805517 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2318 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0741 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2311 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0721 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.065 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3702 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4808 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0651 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4808 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5601 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3942 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1917 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.394 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8792 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0352 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.5072 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.9171 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1718 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.149 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.38 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.8882 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6061 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.9088 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1732 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1344 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3872 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.9099 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6112 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.8882 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.5021 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0192 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.3185 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6013 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 94.3874 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9505 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5007 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.1677 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.62 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.321 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 94.4253 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.9271 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.1703 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.4985 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.6507 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.836 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.4782 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.7508 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.0763 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.7746 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.4693 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.6502 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.8392 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.0751 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.7786 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.7552 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 106.1229 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 131.3647 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.5097 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.129 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 131.3297 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.5378 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.7034 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.8153 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0649 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3883 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.7936 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.4559 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.0027 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0199 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6506 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6664 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0357 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.9835 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.1932 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.4419 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.7909 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.3858 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 66.7507 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 63.8381 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9852 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.6203 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.3735 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.2438 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.9107 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.1126 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7577 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.6031 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.4987 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6284 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.2171 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8165 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.7383 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0698 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.515 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4044 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 160.0408 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2786 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.9179 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.3771 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4723 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.7241 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -66.8167 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8881 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -63.9155 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 175.5437 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.233 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.9282 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.3541 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.7461 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5848 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.1329 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6603 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.1784 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5393 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0527 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 102.9465 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -100.8677 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -102.8335 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0602 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 156.246 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 100.9223 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -156.1839 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0018 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 105.1302 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) -74.2599 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -163.0733 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) 17.5367 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -5.0132 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) 175.5968 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -105.167 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 74.1581 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 5.0112 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -175.6636 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 163.0113 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -17.6636 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0123 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.6492 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.1346 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.6329 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.004 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 117.2202 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.158 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -117.2051 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0111 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) 8.3962 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -172.1467 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) -8.3953 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 172.2058 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 -2.628514 -1.924536 0.118702 2 6 0 -1.317621 -2.180902 0.425977 3 6 0 -2.156165 0.403996 0.299473 4 6 0 -3.058960 -0.597844 0.053978 5 1 0 -3.245721 -2.700494 -0.289427 6 1 0 -4.001411 -0.370303 -0.403590 7 6 0 -0.391740 -1.258124 -1.382917 8 1 0 0.560671 -1.606327 -1.057428 9 6 0 -0.815088 0.043471 -1.446823 10 1 0 -0.257608 0.911437 -1.181769 11 1 0 -2.428721 1.419539 0.080654 12 1 0 -0.936950 -3.177965 0.305314 13 6 0 -1.052338 0.201433 1.321204 14 1 0 -0.224509 0.869733 1.126002 15 1 0 -1.461285 0.483603 2.285737 16 6 0 -0.571531 -1.280998 1.393906 17 1 0 0.496052 -1.351882 1.235026 18 1 0 -0.765398 -1.662559 2.390905 19 6 0 -1.195760 -2.052665 -2.339542 20 6 0 -1.904449 0.126197 -2.446465 21 8 0 -2.156246 -1.182850 -2.854046 22 8 0 -1.128330 -3.197135 -2.664724 23 8 0 -2.512656 1.058365 -2.872381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370614 0.000000 3 C 2.382825 2.720451 0.000000 4 C 1.396275 2.382586 1.370763 0.000000 5 H 1.072205 2.121166 3.342423 2.138677 0.000000 6 H 2.138522 3.342033 2.121030 1.072081 2.452324 7 C 2.775270 2.231787 2.950640 3.100758 3.379549 8 H 3.414007 2.461424 3.641946 3.918417 4.034308 9 C 3.100393 2.950891 2.231146 2.774644 3.844071 10 H 3.918567 3.642943 2.460913 3.413587 4.771911 11 H 3.350254 3.783777 1.074009 2.113705 4.216529 12 H 2.113598 1.074060 3.783776 3.350093 2.431485 13 C 2.906903 2.558774 1.517695 2.504244 3.978220 14 H 3.821235 3.315313 2.152059 3.367066 4.886479 15 H 3.443486 3.252527 2.105811 2.950058 4.467007 16 C 2.504289 1.517684 2.558916 2.906786 3.464082 17 H 3.367050 2.152032 3.315512 3.821198 4.259527 18 H 2.950041 2.105842 3.252533 3.443149 3.796510 19 C 2.848186 2.771171 3.731214 3.364068 2.970689 20 C 3.363014 3.730683 2.771409 2.847691 3.800263 21 O 3.100060 3.529583 3.530264 3.100602 3.172928 22 O 3.408449 3.258987 4.776092 4.227882 3.220564 23 O 4.225837 4.774947 3.258211 3.406619 4.619313 6 7 8 9 10 6 H 0.000000 7 C 3.844091 0.000000 8 H 4.771567 1.065023 0.000000 9 C 3.378195 1.370204 2.183157 0.000000 10 H 4.032925 2.182991 2.650316 1.065084 0.000000 11 H 2.431333 3.668952 4.403130 2.613534 2.562345 12 H 4.216211 2.614033 2.563198 3.669126 4.404104 13 C 3.463932 3.143082 3.395244 2.782662 2.720399 14 H 4.259382 3.293997 3.393338 2.766029 2.308384 15 H 3.796561 4.199591 4.430899 3.813567 3.695332 16 C 3.977994 2.782732 2.719699 3.143768 3.396972 17 H 4.886280 2.765970 2.307437 3.295210 3.395808 18 H 4.466644 3.813780 3.694945 4.200138 4.432528 19 C 3.801306 1.480835 2.219929 2.309901 3.317600 20 C 2.969360 2.309928 3.317813 1.480823 2.219943 21 O 3.173264 2.298558 3.284632 2.298444 3.284415 22 O 4.621505 2.438310 2.822551 3.476051 4.453951 23 O 3.217516 3.476048 4.454208 2.438024 2.822233 11 12 13 14 15 11 H 0.000000 12 H 4.838688 0.000000 13 C 2.217470 3.530677 0.000000 14 H 2.500718 4.191057 1.081679 0.000000 15 H 2.583467 4.195722 1.084980 1.738879 0.000000 16 C 3.530819 2.217442 1.560148 2.194957 2.168142 17 H 4.191377 2.500487 2.194932 2.338090 2.881695 18 H 4.195621 2.583713 2.168194 2.881847 2.258612 19 C 4.408371 2.885922 4.301463 4.636133 5.281701 20 C 2.886853 4.407475 3.863558 4.017158 4.766327 21 O 3.931811 3.930487 4.535148 4.877037 5.447698 22 O 5.526463 2.976259 5.238670 5.632575 6.177844 23 O 2.976223 5.525132 4.522500 4.610668 5.295461 16 17 18 19 20 16 C 0.000000 17 H 1.081666 0.000000 18 H 1.084979 1.738916 0.000000 19 C 3.863129 4.016324 4.765975 0.000000 20 C 4.301781 4.636863 5.281783 2.293711 0.000000 21 O 4.534981 4.876860 5.447393 1.394211 1.393962 22 O 4.522619 4.609948 5.295850 1.191681 3.419728 23 O 5.238491 5.633152 6.177258 3.420034 1.191745 21 22 23 21 O 0.000000 22 O 2.269317 0.000000 23 O 2.269451 4.479817 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 0.817045 -0.697284 1.434203 2 6 0 1.253703 -1.360232 0.316880 3 6 0 1.254656 1.360218 0.314814 4 6 0 0.817728 0.698990 1.433233 5 1 0 0.272714 -1.224587 2.192675 6 1 0 0.273477 1.227736 2.190582 7 6 0 -0.345623 -0.685214 -1.085753 8 1 0 0.058645 -1.325481 -1.834686 9 6 0 -0.345478 0.684990 -1.085776 10 1 0 0.058284 1.324835 -1.835427 11 1 0 1.094476 2.419344 0.236762 12 1 0 1.092484 -2.419342 0.240073 13 6 0 2.378212 0.778967 -0.523736 14 1 0 2.341291 1.167122 -1.532696 15 1 0 3.308497 1.128282 -0.088154 16 6 0 2.377806 -0.781181 -0.522440 17 1 0 2.340752 -1.170967 -1.530753 18 1 0 3.307801 -1.130329 -0.086109 19 6 0 -1.456214 -1.146807 -0.221813 20 6 0 -1.455918 1.146905 -0.221836 21 8 0 -2.002943 0.000277 0.351870 22 8 0 -1.869631 -2.239592 0.012730 23 8 0 -1.867916 2.240225 0.013034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366368 0.8948408 0.6724405 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 824.6544339197 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= 2.91D-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_endo_hessian.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) = -605.610368021 A.U. after 1 cycles NFock= 1 Conv=0.16D-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= 4.44D+01 3.53D+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= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.84D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.78D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-03 1.87D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.98D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.86D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.86D-07 3.11D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.35D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.70D-11 2.28D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.01D-11 4.48D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 3.93D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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= 1.54D+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 9.21D-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= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.22D-13 7.87D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 468 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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 -- -20.52171 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22469 -11.22389 -11.22312 -11.22287 -11.20311 Alpha occ. eigenvalues -- -11.20276 -11.19489 -11.19450 -1.50190 -1.43504 Alpha occ. eigenvalues -- -1.38488 -1.18282 -1.11699 -1.05027 -1.04823 Alpha occ. eigenvalues -- -0.94029 -0.88085 -0.85104 -0.83645 -0.79765 Alpha occ. eigenvalues -- -0.73419 -0.69780 -0.69367 -0.68644 -0.65464 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57949 -0.57137 -0.55916 -0.53480 -0.51225 Alpha occ. eigenvalues -- -0.50144 -0.48346 -0.46609 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32440 Alpha virt. eigenvalues -- 0.07332 0.09471 0.18756 0.22033 0.23632 Alpha virt. eigenvalues -- 0.26851 0.27713 0.28222 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32817 0.32988 0.36297 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38872 0.41152 0.41331 0.42256 0.45862 Alpha virt. eigenvalues -- 0.47901 0.48373 0.56226 0.57572 0.64970 Alpha virt. eigenvalues -- 0.66602 0.68665 0.70561 0.84610 0.86096 Alpha virt. eigenvalues -- 0.87235 0.92484 0.93677 0.94057 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00625 1.02605 1.03196 Alpha virt. eigenvalues -- 1.05225 1.09011 1.09028 1.10982 1.13459 Alpha virt. eigenvalues -- 1.15767 1.16322 1.17332 1.20256 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27408 1.27709 1.29191 1.30510 Alpha virt. eigenvalues -- 1.31570 1.34017 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39626 1.41432 1.45454 1.49110 1.52610 Alpha virt. eigenvalues -- 1.59576 1.62060 1.69671 1.73427 1.77562 Alpha virt. eigenvalues -- 1.83150 1.87383 1.91080 1.91424 1.94413 Alpha virt. eigenvalues -- 1.94506 1.99509 2.03808 2.04680 2.09427 Alpha virt. eigenvalues -- 2.14112 2.16325 2.42461 2.46501 2.52177 Alpha virt. eigenvalues -- 2.61820 3.24316 3.57060 3.76533 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308923 0.440035 -0.108383 0.407171 0.401369 -0.032207 2 C 0.440035 5.483077 -0.041116 -0.108459 -0.035660 0.002504 3 C -0.108383 -0.041116 5.483143 0.440026 0.002501 -0.035690 4 C 0.407171 -0.108459 0.440026 5.308944 -0.032190 0.401367 5 H 0.401369 -0.035660 0.002501 -0.032190 0.395663 -0.001393 6 H -0.032207 0.002504 -0.035690 0.401367 -0.001393 0.395690 7 C -0.016598 0.047303 -0.020857 -0.030386 0.000984 -0.000164 8 H 0.000213 -0.009034 0.000752 0.000049 -0.000006 0.000000 9 C -0.030396 -0.020826 0.047318 -0.016631 -0.000164 0.000983 10 H 0.000050 0.000752 -0.009051 0.000210 0.000000 -0.000006 11 H 0.003347 0.000054 0.395536 -0.037541 -0.000031 -0.001859 12 H -0.037554 0.395517 0.000054 0.003349 -0.001860 -0.000031 13 C 0.010137 -0.062027 0.266996 -0.103352 0.000025 0.001772 14 H -0.000345 0.002997 -0.046017 0.003980 0.000001 -0.000021 15 H 0.000041 0.003451 -0.051848 -0.001002 -0.000005 -0.000041 16 C -0.103328 0.267022 -0.061995 0.010135 0.001770 0.000025 17 H 0.003979 -0.046013 0.002997 -0.000345 -0.000021 0.000001 18 H -0.001002 -0.051862 0.003450 0.000042 -0.000041 -0.000005 19 C -0.021842 -0.016286 0.001839 0.002643 0.000655 0.000058 20 C 0.002642 0.001843 -0.016307 -0.021887 0.000058 0.000664 21 O 0.002778 -0.001001 -0.000992 0.002762 -0.000207 -0.000209 22 O -0.001944 -0.001872 0.000004 0.000119 0.000292 0.000000 23 O 0.000120 0.000004 -0.001866 -0.001954 0.000000 0.000299 7 8 9 10 11 12 1 C -0.016598 0.000213 -0.030396 0.000050 0.003347 -0.037554 2 C 0.047303 -0.009034 -0.020826 0.000752 0.000054 0.395517 3 C -0.020857 0.000752 0.047318 -0.009051 0.395536 0.000054 4 C -0.030386 0.000049 -0.016631 0.000210 -0.037541 0.003349 5 H 0.000984 -0.000006 -0.000164 0.000000 -0.000031 -0.001860 6 H -0.000164 0.000000 0.000983 -0.000006 -0.001859 -0.000031 7 C 6.010791 0.388049 0.177861 -0.024416 0.000593 -0.011935 8 H 0.388049 0.374423 -0.024375 -0.000081 -0.000007 -0.000101 9 C 0.177861 -0.024375 6.010887 0.388050 -0.011939 0.000591 10 H -0.024416 -0.000081 0.388050 0.374455 -0.000103 -0.000007 11 H 0.000593 -0.000007 -0.011939 -0.000103 0.412468 0.000001 12 H -0.011935 -0.000101 0.000591 -0.000007 0.000001 0.412519 13 C -0.005433 -0.000226 -0.031883 -0.001201 -0.031461 0.002134 14 H 0.001098 -0.000145 -0.003346 0.002409 -0.000992 -0.000045 15 H 0.000032 0.000008 0.001581 0.000019 -0.001019 -0.000017 16 C -0.031865 -0.001195 -0.005418 -0.000225 0.002132 -0.031467 17 H -0.003347 0.002413 0.001095 -0.000145 -0.000045 -0.000993 18 H 0.001580 0.000018 0.000032 0.000008 -0.000017 -0.001019 19 C 0.140888 -0.022237 -0.071545 0.002093 -0.000045 0.001455 20 C -0.071519 0.002091 0.140907 -0.022223 0.001452 -0.000045 21 O -0.106593 0.001387 -0.106655 0.001387 0.000036 0.000036 22 O -0.083296 -0.000965 0.003745 -0.000002 0.000000 0.002105 23 O 0.003748 -0.000002 -0.083351 -0.000965 0.002104 0.000000 13 14 15 16 17 18 1 C 0.010137 -0.000345 0.000041 -0.103328 0.003979 -0.001002 2 C -0.062027 0.002997 0.003451 0.267022 -0.046013 -0.051862 3 C 0.266996 -0.046017 -0.051848 -0.061995 0.002997 0.003450 4 C -0.103352 0.003980 -0.001002 0.010135 -0.000345 0.000042 5 H 0.000025 0.000001 -0.000005 0.001770 -0.000021 -0.000041 6 H 0.001772 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005433 0.001098 0.000032 -0.031865 -0.003347 0.001580 8 H -0.000226 -0.000145 0.000008 -0.001195 0.002413 0.000018 9 C -0.031883 -0.003346 0.001581 -0.005418 0.001095 0.000032 10 H -0.001201 0.002409 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031461 -0.000992 -0.001019 0.002132 -0.000045 -0.000017 12 H 0.002134 -0.000045 -0.000017 -0.031467 -0.000993 -0.001019 13 C 5.441444 0.387055 0.396777 0.231148 -0.037067 -0.042561 14 H 0.387055 0.495947 -0.026095 -0.037067 -0.004338 0.002063 15 H 0.396777 -0.026095 0.473387 -0.042564 0.002062 -0.005573 16 C 0.231148 -0.037067 -0.042564 5.441354 0.387059 0.396798 17 H -0.037067 -0.004338 0.002062 0.387059 0.495922 -0.026090 18 H -0.042561 0.002063 -0.005573 0.396798 -0.026090 0.473367 19 C -0.000004 0.000000 0.000002 0.000387 0.000054 -0.000021 20 C 0.000391 0.000055 -0.000021 -0.000004 0.000000 0.000002 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.021842 0.002642 0.002778 -0.001944 0.000120 2 C -0.016286 0.001843 -0.001001 -0.001872 0.000004 3 C 0.001839 -0.016307 -0.000992 0.000004 -0.001866 4 C 0.002643 -0.021887 0.002762 0.000119 -0.001954 5 H 0.000655 0.000058 -0.000207 0.000292 0.000000 6 H 0.000058 0.000664 -0.000209 0.000000 0.000299 7 C 0.140888 -0.071519 -0.106593 -0.083296 0.003748 8 H -0.022237 0.002091 0.001387 -0.000965 -0.000002 9 C -0.071545 0.140907 -0.106655 0.003745 -0.083351 10 H 0.002093 -0.022223 0.001387 -0.000002 -0.000965 11 H -0.000045 0.001452 0.000036 0.000000 0.002104 12 H 0.001455 -0.000045 0.000036 0.002105 0.000000 13 C -0.000004 0.000391 -0.000012 0.000000 0.000014 14 H 0.000000 0.000055 0.000000 0.000000 0.000001 15 H 0.000002 -0.000021 0.000000 0.000000 0.000000 16 C 0.000387 -0.000004 -0.000012 0.000014 0.000000 17 H 0.000054 0.000000 0.000000 0.000001 0.000000 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.384296 -0.082778 0.189903 0.576658 -0.001264 20 C -0.082778 4.384164 0.189932 -0.001267 0.576565 21 O 0.189903 0.189932 8.630455 -0.045256 -0.045223 22 O 0.576658 -0.001267 -0.045256 8.141992 -0.000001 23 O -0.001264 0.576565 -0.045223 -0.000001 8.142159 Mulliken charges: 1 1 C -0.227206 2 C -0.250404 3 C -0.250494 4 C -0.227049 5 H 0.268259 6 H 0.268260 7 C -0.366517 8 H 0.288971 9 C -0.366521 10 H 0.288992 11 H 0.267337 12 H 0.267315 13 C -0.422668 14 H 0.222806 15 H 0.250824 16 C -0.422706 17 H 0.222823 18 H 0.250829 19 C 0.915093 20 C 0.915285 21 O -0.712516 22 O -0.590327 23 O -0.590387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041054 2 C 0.016910 3 C 0.016843 4 C 0.041211 7 C -0.077546 9 C -0.077528 13 C 0.050963 16 C 0.050946 19 C 0.915093 20 C 0.915285 21 O -0.712516 22 O -0.590327 23 O -0.590387 APT charges: 1 1 C -0.135076 2 C -0.004720 3 C -0.005148 4 C -0.135197 5 H 0.078240 6 H 0.078252 7 C -0.115820 8 H 0.073819 9 C -0.114738 10 H 0.073739 11 H 0.038595 12 H 0.038495 13 C 0.079817 14 H -0.005804 15 H -0.002759 16 C 0.079833 17 H -0.005773 18 H -0.002757 19 C 1.195323 20 C 1.194798 21 O -0.864603 22 O -0.769346 23 O -0.769171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056836 2 C 0.033775 3 C 0.033447 4 C -0.056946 7 C -0.042001 9 C -0.040998 13 C 0.071254 16 C 0.071303 19 C 1.195323 20 C 1.194798 21 O -0.864603 22 O -0.769346 23 O -0.769171 Electronic spatial extent (au): = 1863.7512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3186 Y= -0.0020 Z= -2.2673 Tot= 6.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1101 YY= -85.0857 ZZ= -71.4825 XY= -0.0046 XZ= 0.5030 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5507 YY= -4.5263 ZZ= 9.0770 XY= -0.0046 XZ= 0.5030 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1207 YYY= -0.0206 ZZZ= 0.4048 XYY= 31.8066 XXY= 0.0199 XXZ= -12.6600 XZZ= -9.4497 YZZ= 0.0018 YYZ= -2.8932 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9124 YYYY= -860.8616 ZZZZ= -368.3719 XXXY= -0.0802 XXXZ= 4.7226 YYYX= 0.0191 YYYZ= -0.0112 ZZZX= -24.6962 ZZZY= -0.0077 XXYY= -394.5707 XXZZ= -276.8798 YYZZ= -179.7734 XXYZ= -0.0159 YYXZ= -2.2941 ZZXY= -0.0027 N-N= 8.246544339197D+02 E-N=-3.066461017625D+03 KE= 6.044487618226D+02 Exact polarizability: 93.864 0.018 108.798 -0.038 0.004 82.188 Approx polarizability: 81.073 0.029 119.009 0.653 0.010 88.442 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 --- -642.9550 -2.5516 -1.2129 0.0007 0.0007 0.0010 Low frequencies --- 1.8816 64.8778 141.9422 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7337372 27.4887118 8.8959781 Diagonal vibrational hyperpolarizability: 243.0457409 0.0691695 9.4377197 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 -- -642.9550 64.8778 141.9422 Red. masses -- 7.6008 4.1862 7.2192 Frc consts -- 1.8513 0.0104 0.0857 IR Inten -- 36.6762 2.2389 0.6280 Raman Activ -- 83.9532 0.7504 2.3552 Depolar (P) -- 0.5913 0.7500 0.7500 Depolar (U) -- 0.7432 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.04 -0.06 0.15 0.05 0.07 0.09 0.04 2 6 0.25 -0.10 0.27 -0.08 0.03 0.12 0.12 0.06 0.07 3 6 0.25 0.10 0.27 0.08 0.03 -0.12 -0.12 0.06 -0.07 4 6 0.01 0.09 -0.05 0.06 0.15 -0.05 -0.07 0.09 -0.04 5 1 -0.21 0.00 -0.14 -0.11 0.26 0.09 0.15 0.08 0.09 6 1 -0.21 0.00 -0.14 0.11 0.26 -0.09 -0.15 0.08 -0.09 7 6 -0.26 0.11 -0.25 0.02 0.06 -0.03 -0.02 -0.17 0.04 8 1 0.21 -0.04 0.15 0.07 0.11 -0.04 -0.02 -0.23 0.08 9 6 -0.26 -0.11 -0.25 -0.02 0.06 0.03 0.02 -0.17 -0.04 10 1 0.21 0.04 0.15 -0.07 0.11 0.04 0.02 -0.23 -0.08 11 1 0.11 0.06 0.11 0.16 0.04 -0.19 -0.26 0.04 -0.15 12 1 0.11 -0.06 0.11 -0.16 0.04 0.19 0.26 0.04 0.15 13 6 -0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 0.13 0.03 14 1 -0.12 0.01 0.01 -0.09 -0.28 -0.19 0.08 0.16 0.03 15 1 0.07 -0.03 -0.14 0.04 -0.04 -0.28 -0.07 0.14 0.14 16 6 -0.01 0.00 0.01 0.00 -0.11 0.13 0.02 0.13 -0.03 17 1 -0.12 -0.01 0.01 0.09 -0.28 0.19 -0.08 0.16 -0.03 18 1 0.07 0.03 -0.14 -0.05 -0.04 0.28 0.07 0.14 -0.14 19 6 -0.02 0.01 0.00 0.02 -0.02 -0.09 -0.12 -0.08 -0.03 20 6 -0.02 -0.01 0.00 -0.02 -0.02 0.09 0.11 -0.08 0.03 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 22 8 0.02 0.00 0.00 0.03 -0.05 -0.18 -0.32 -0.02 -0.15 23 8 0.02 0.00 0.00 -0.03 -0.05 0.18 0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.4264 191.6148 200.3302 Red. masses -- 6.9904 14.8724 2.2407 Frc consts -- 0.0957 0.3217 0.0530 IR Inten -- 6.0963 1.0184 0.8957 Raman Activ -- 0.7446 0.2306 0.6875 Depolar (P) -- 0.2357 0.3724 0.7500 Depolar (U) -- 0.3815 0.5427 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.10 -0.08 0.00 -0.02 -0.01 0.08 0.01 2 6 0.14 -0.01 0.06 -0.03 0.00 0.00 -0.09 0.05 -0.01 3 6 0.14 0.01 0.06 -0.03 0.00 0.00 0.09 0.05 0.01 4 6 0.25 0.00 0.10 -0.08 0.00 -0.02 0.01 0.08 -0.01 5 1 0.35 0.00 0.17 -0.10 0.01 -0.04 0.01 0.10 0.03 6 1 0.35 0.00 0.17 -0.10 -0.01 -0.04 -0.01 0.10 -0.03 7 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 8 1 0.06 0.01 0.17 -0.08 0.01 -0.10 -0.01 -0.02 0.01 9 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 10 1 0.06 -0.01 0.17 -0.08 -0.01 -0.10 0.01 -0.02 -0.01 11 1 0.16 0.01 0.09 0.00 0.01 0.00 0.12 0.05 -0.03 12 1 0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 0.05 0.03 13 6 0.05 0.00 -0.07 -0.01 0.00 0.03 0.13 -0.02 0.13 14 1 -0.06 0.00 -0.06 0.02 0.00 0.03 0.39 0.14 0.18 15 1 0.10 0.00 -0.17 -0.02 0.00 0.06 0.11 -0.25 0.37 16 6 0.05 0.00 -0.07 -0.01 0.00 0.03 -0.13 -0.02 -0.13 17 1 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.39 0.14 -0.18 18 1 0.10 0.00 -0.17 -0.02 0.00 0.06 -0.11 -0.25 -0.37 19 6 -0.11 0.01 -0.01 0.09 0.01 0.05 0.00 -0.03 0.00 20 6 -0.11 -0.01 -0.01 0.09 -0.01 0.05 0.00 -0.03 0.00 21 8 -0.17 0.00 -0.06 0.55 0.00 0.55 0.00 -0.04 0.00 22 8 -0.23 0.02 -0.16 -0.24 0.07 -0.28 0.02 -0.04 -0.01 23 8 -0.23 -0.02 -0.16 -0.24 -0.06 -0.28 -0.02 -0.04 0.01 7 8 9 A A A Frequencies -- 260.6060 262.7985 405.1134 Red. masses -- 3.6189 3.9806 3.3745 Frc consts -- 0.1448 0.1620 0.3263 IR Inten -- 1.0033 4.2622 0.7943 Raman Activ -- 1.6033 4.9943 12.0149 Depolar (P) -- 0.7499 0.6495 0.4775 Depolar (U) -- 0.8571 0.7875 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 2 6 0.19 -0.09 0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 3 6 -0.19 -0.09 -0.16 0.09 0.00 -0.10 -0.10 -0.02 -0.05 4 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 5 1 0.20 -0.01 0.14 -0.18 0.00 -0.24 0.34 0.01 0.21 6 1 -0.21 -0.01 -0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 7 6 -0.03 0.07 -0.05 -0.04 -0.01 0.03 -0.09 -0.01 -0.16 8 1 0.02 0.08 -0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 9 6 0.03 0.07 0.05 -0.04 0.01 0.02 -0.09 0.01 -0.16 10 1 -0.03 0.08 0.02 -0.08 -0.01 -0.01 -0.11 0.00 -0.18 11 1 -0.21 -0.10 -0.24 0.11 0.00 -0.12 -0.17 -0.03 -0.09 12 1 0.22 -0.10 0.23 0.10 0.00 -0.12 -0.17 0.03 -0.09 13 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 14 1 0.26 -0.01 0.07 0.39 0.00 0.08 0.22 0.01 0.10 15 1 -0.11 -0.11 0.33 0.15 0.01 0.26 -0.06 -0.01 0.30 16 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 17 1 -0.25 -0.01 -0.07 0.40 0.00 0.08 0.22 -0.01 0.10 18 1 0.11 -0.11 -0.32 0.14 -0.01 0.26 -0.06 0.01 0.30 19 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 20 6 -0.04 0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 22 8 0.06 0.04 -0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 23 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 438.3866 492.1513 594.2997 Red. masses -- 9.3523 6.0625 5.4956 Frc consts -- 1.0590 0.8652 1.1436 IR Inten -- 13.0836 1.9506 1.4378 Raman Activ -- 1.2353 9.6700 2.2601 Depolar (P) -- 0.7463 0.7500 0.7500 Depolar (U) -- 0.8547 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 -0.18 2 6 0.04 0.00 0.07 0.00 -0.01 -0.05 0.11 0.06 -0.12 3 6 0.04 0.00 0.07 0.00 -0.01 0.05 -0.11 0.06 0.12 4 6 -0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 0.18 5 1 -0.09 -0.01 -0.01 0.15 -0.06 0.02 0.00 0.04 -0.31 6 1 -0.09 0.01 -0.01 -0.15 -0.06 -0.02 0.00 0.04 0.31 7 6 0.18 -0.03 -0.09 0.22 -0.04 0.30 0.05 0.06 -0.05 8 1 0.27 0.01 -0.07 0.19 -0.20 0.41 0.09 0.16 -0.11 9 6 0.18 0.03 -0.09 -0.22 -0.04 -0.30 -0.05 0.06 0.05 10 1 0.27 -0.01 -0.07 -0.19 -0.20 -0.41 -0.09 0.16 0.11 11 1 0.12 0.02 0.12 0.00 -0.02 0.00 0.08 0.08 -0.07 12 1 0.12 -0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 0.07 13 6 -0.05 0.00 -0.06 -0.03 -0.07 0.02 -0.16 -0.20 0.10 14 1 -0.20 0.00 -0.06 -0.05 -0.06 0.03 -0.20 -0.15 0.13 15 1 0.02 0.00 -0.21 -0.03 -0.07 0.01 -0.18 -0.13 0.08 16 6 -0.05 0.00 -0.06 0.03 -0.07 -0.02 0.16 -0.20 -0.10 17 1 -0.20 0.00 -0.06 0.05 -0.06 -0.03 0.20 -0.15 -0.13 18 1 0.02 0.00 -0.21 0.03 -0.07 -0.01 0.18 -0.13 -0.08 19 6 0.08 0.01 -0.09 0.12 0.07 0.16 0.02 -0.05 -0.03 20 6 0.08 -0.02 -0.09 -0.12 0.07 -0.16 -0.02 -0.05 0.03 21 8 0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 22 8 -0.25 0.22 0.25 0.03 0.04 -0.14 -0.08 0.00 0.06 23 8 -0.25 -0.22 0.25 -0.03 0.04 0.14 0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 618.3574 636.1536 649.5232 Red. masses -- 2.7253 5.6486 4.4129 Frc consts -- 0.6140 1.3468 1.0969 IR Inten -- 0.1316 0.0795 5.3358 Raman Activ -- 3.7572 13.8246 2.0726 Depolar (P) -- 0.7500 0.2684 0.7500 Depolar (U) -- 0.8571 0.4232 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.10 -0.12 0.03 0.20 -0.12 -0.06 0.02 2 6 -0.10 0.03 -0.06 0.03 0.29 0.02 0.01 -0.04 0.08 3 6 0.10 0.03 0.06 0.03 -0.29 0.02 -0.01 -0.04 -0.08 4 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 0.12 -0.06 -0.02 5 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 -0.25 0.02 -0.02 6 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 0.25 0.02 0.02 7 6 0.05 0.04 -0.03 -0.06 -0.02 -0.06 0.19 0.12 0.01 8 1 0.05 0.14 -0.11 -0.14 0.01 -0.14 0.38 0.28 -0.03 9 6 -0.05 0.04 0.03 -0.06 0.02 -0.06 -0.19 0.12 -0.01 10 1 -0.05 0.14 0.11 -0.14 -0.01 -0.14 -0.38 0.28 0.03 11 1 0.03 0.02 0.02 0.17 -0.27 0.05 -0.02 -0.03 0.03 12 1 -0.03 0.02 -0.02 0.17 0.27 0.04 0.02 -0.03 -0.03 13 6 0.03 -0.01 -0.01 0.16 -0.06 -0.12 0.04 0.05 -0.02 14 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 0.19 0.07 -0.02 15 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 -0.02 0.02 0.14 16 6 -0.03 -0.01 0.01 0.16 0.06 -0.12 -0.04 0.05 0.02 17 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 -0.19 0.07 0.02 18 1 -0.13 -0.02 0.21 0.15 -0.11 -0.22 0.02 0.02 -0.14 19 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 0.15 -0.09 -0.04 20 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 -0.15 -0.09 0.04 21 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 -0.10 0.00 22 8 -0.04 0.01 0.04 0.00 -0.07 0.01 -0.13 0.04 0.08 23 8 0.04 0.01 -0.04 0.00 0.07 0.01 0.13 0.04 -0.08 16 17 18 A A A Frequencies -- 684.6361 799.6831 815.8681 Red. masses -- 10.3739 8.4762 3.1931 Frc consts -- 2.8649 3.1936 1.2523 IR Inten -- 2.7268 15.0895 59.6333 Raman Activ -- 11.0925 0.5307 2.5170 Depolar (P) -- 0.1364 0.7500 0.3520 Depolar (U) -- 0.2400 0.8571 0.5207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.01 -0.03 0.02 0.04 -0.01 0.01 2 6 -0.02 0.11 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 3 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 4 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 0.04 0.01 0.01 5 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 -0.22 0.04 -0.14 6 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 -0.22 -0.04 -0.14 7 6 0.00 0.05 -0.05 -0.13 0.36 0.14 0.04 0.01 0.04 8 1 -0.21 -0.22 0.07 -0.03 0.31 0.24 0.42 -0.03 0.29 9 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 0.04 -0.01 0.04 10 1 -0.21 0.22 0.07 0.04 0.31 -0.24 0.42 0.03 0.29 11 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 -0.23 -0.05 -0.12 12 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 -0.23 0.05 -0.12 13 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 0.03 -0.01 14 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 -0.02 0.01 -0.02 15 1 0.01 0.02 0.00 -0.03 0.00 0.03 0.03 0.03 -0.04 16 6 0.04 0.02 -0.03 0.00 0.00 0.02 0.02 -0.03 -0.01 17 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 -0.01 -0.01 -0.02 18 1 0.01 -0.02 0.00 0.03 0.00 -0.03 0.03 -0.03 -0.04 19 6 0.04 0.35 0.07 -0.17 -0.04 0.26 -0.18 0.04 -0.20 20 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 -0.18 -0.04 -0.20 21 8 -0.23 0.00 0.12 0.00 -0.03 0.00 0.05 0.00 0.13 22 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 0.05 0.01 0.05 23 8 0.10 -0.39 -0.07 0.08 -0.22 0.00 0.05 -0.01 0.05 19 20 21 A A A Frequencies -- 831.8670 844.5649 862.1217 Red. masses -- 1.4367 7.7614 3.5116 Frc consts -- 0.5858 3.2618 1.5378 IR Inten -- 20.4804 0.2440 2.7844 Raman Activ -- 8.0113 13.5051 19.8761 Depolar (P) -- 0.2251 0.7500 0.0035 Depolar (U) -- 0.3675 0.8571 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 -0.03 0.00 0.07 2 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.08 -0.16 0.06 3 6 0.01 0.05 0.01 0.01 0.01 0.01 -0.08 0.16 0.06 4 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 -0.03 0.00 0.07 5 1 0.35 -0.02 0.22 0.04 0.00 0.00 -0.08 0.09 0.11 6 1 0.35 0.02 0.22 -0.04 0.00 0.00 -0.08 -0.09 0.11 7 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 -0.02 -0.01 8 1 -0.16 -0.01 -0.12 -0.33 -0.05 -0.27 -0.23 0.03 -0.18 9 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 0.02 -0.01 10 1 -0.16 0.01 -0.12 0.33 -0.05 0.27 -0.23 -0.03 -0.18 11 1 0.41 0.13 0.29 0.00 0.01 0.01 -0.31 0.14 0.13 12 1 0.41 -0.13 0.29 0.00 0.01 -0.01 -0.31 -0.14 0.13 13 6 0.00 -0.02 0.01 0.03 0.00 0.00 0.15 0.20 -0.10 14 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 0.02 0.16 -0.11 15 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 0.18 0.21 -0.16 16 6 0.00 0.02 0.01 -0.03 0.00 0.00 0.15 -0.20 -0.10 17 1 0.00 0.04 0.00 0.04 -0.02 0.01 0.02 -0.16 -0.11 18 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 0.18 -0.21 -0.16 19 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 20 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 21 8 0.00 0.00 0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 22 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 23 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.7471 931.9923 952.8133 Red. masses -- 1.2241 7.9009 1.7288 Frc consts -- 0.5671 4.0435 0.9247 IR Inten -- 24.1597 1.4305 7.0589 Raman Activ -- 5.8162 5.1577 3.2059 Depolar (P) -- 0.6544 0.6502 0.7500 Depolar (U) -- 0.7911 0.7880 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 2 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.02 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.02 4 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 5 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.09 -0.05 6 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.09 0.05 7 6 0.00 -0.01 0.00 0.30 -0.02 -0.28 0.01 0.02 0.01 8 1 -0.21 0.03 -0.15 0.39 -0.18 -0.13 0.02 0.02 0.02 9 6 0.00 0.01 0.00 0.29 0.02 -0.28 -0.01 0.02 -0.01 10 1 -0.21 -0.03 -0.15 0.38 0.18 -0.13 -0.03 0.02 -0.02 11 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 12 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 13 6 0.02 -0.03 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 14 1 -0.35 -0.33 -0.02 -0.09 -0.07 -0.01 -0.02 -0.08 -0.06 15 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.20 -0.04 -0.18 16 6 0.02 0.03 0.08 -0.01 0.00 0.01 -0.13 0.01 0.03 17 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 0.02 -0.08 0.06 18 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.20 -0.04 0.18 19 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 20 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 21 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9187 961.7606 1014.0790 Red. masses -- 2.3769 1.2665 7.5416 Frc consts -- 1.2931 0.6902 4.5694 IR Inten -- 0.6307 69.4510 95.3182 Raman Activ -- 3.0251 10.5326 0.2250 Depolar (P) -- 0.7499 0.4156 0.7499 Depolar (U) -- 0.8571 0.5872 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 2 6 0.11 0.16 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.10 0.16 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 4 6 -0.04 -0.07 0.00 -0.04 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.12 -0.20 -0.21 0.32 -0.06 0.19 -0.02 -0.02 0.01 6 1 0.12 -0.20 0.20 0.32 0.06 0.19 0.02 -0.02 -0.01 7 6 -0.02 -0.01 0.00 -0.04 0.02 0.00 0.15 -0.05 -0.12 8 1 0.04 -0.06 0.08 0.37 -0.08 0.32 0.26 0.27 -0.34 9 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 0.12 10 1 -0.05 -0.06 -0.08 0.37 0.08 0.32 -0.26 0.27 0.34 11 1 0.08 0.22 0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 12 1 -0.08 0.22 -0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 13 6 0.08 -0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 14 1 0.27 -0.20 -0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 15 1 0.07 -0.18 0.00 0.03 0.20 -0.12 -0.01 -0.04 0.04 16 6 -0.08 -0.05 0.09 0.05 0.00 0.01 0.00 -0.01 0.01 17 1 -0.27 -0.21 0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 18 1 -0.07 -0.17 0.00 0.03 -0.21 -0.12 0.01 -0.04 -0.04 19 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 20 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 21 8 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.03 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.03 28 29 30 A A A Frequencies -- 1072.5109 1073.4398 1105.3890 Red. masses -- 2.8700 1.5561 2.1431 Frc consts -- 1.9451 1.0565 1.5429 IR Inten -- 9.6855 16.1189 30.9326 Raman Activ -- 8.8600 9.0011 0.0232 Depolar (P) -- 0.2978 0.7499 0.7388 Depolar (U) -- 0.4589 0.8571 0.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.10 0.05 0.03 -0.03 0.13 0.05 -0.04 2 6 0.01 0.14 0.02 0.01 -0.06 0.02 0.01 -0.11 0.00 3 6 0.01 -0.14 0.02 -0.01 -0.06 -0.02 -0.01 -0.11 0.00 4 6 0.05 -0.12 -0.10 -0.05 0.03 0.03 -0.13 0.05 0.04 5 1 0.04 0.13 -0.13 -0.07 0.03 -0.12 -0.32 0.11 -0.32 6 1 0.04 -0.13 -0.13 0.07 0.03 0.12 0.33 0.11 0.32 7 6 -0.01 -0.01 -0.01 -0.07 0.01 -0.01 0.07 -0.02 0.00 8 1 0.02 -0.09 0.07 0.38 -0.15 0.39 -0.22 0.14 -0.30 9 6 -0.01 0.01 -0.01 0.07 0.01 0.01 -0.07 -0.02 0.00 10 1 0.01 0.08 0.07 -0.38 -0.15 -0.39 0.22 0.14 0.29 11 1 0.04 -0.11 0.44 0.28 -0.01 0.09 0.20 -0.07 0.07 12 1 0.04 0.11 0.44 -0.27 -0.01 -0.09 -0.21 -0.07 -0.08 13 6 -0.04 0.18 0.05 0.05 0.03 0.02 0.06 0.04 -0.07 14 1 -0.19 0.24 0.08 -0.15 0.03 0.03 0.10 0.06 -0.07 15 1 -0.05 0.25 0.02 0.10 0.06 -0.12 0.01 0.06 0.03 16 6 -0.04 -0.18 0.05 -0.05 0.03 -0.02 -0.06 0.04 0.07 17 1 -0.19 -0.24 0.08 0.15 0.03 -0.03 -0.10 0.06 0.07 18 1 -0.05 -0.25 0.03 -0.10 0.06 0.12 -0.01 0.06 -0.03 19 6 0.01 0.00 0.01 0.05 -0.03 -0.04 -0.04 0.03 0.04 20 6 0.00 0.00 0.01 -0.05 -0.03 0.04 0.04 0.03 -0.04 21 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.8710 1148.3067 1164.3526 Red. masses -- 1.3559 1.5200 1.4035 Frc consts -- 1.0019 1.1809 1.1211 IR Inten -- 5.4695 0.3670 18.3368 Raman Activ -- 1.4257 0.9252 18.1491 Depolar (P) -- 0.1759 0.7499 0.3008 Depolar (U) -- 0.2991 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.09 0.02 0.02 -0.01 2 6 0.07 0.02 0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 3 6 0.07 -0.02 0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 4 6 -0.05 0.01 -0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 5 1 0.33 -0.14 0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 6 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 7 6 0.02 0.04 0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 8 1 -0.04 0.27 -0.21 0.17 0.01 0.03 0.24 0.54 -0.22 9 6 0.02 -0.04 0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 10 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 0.26 -0.54 -0.22 11 1 -0.30 -0.11 -0.29 0.24 0.01 0.12 0.09 0.03 0.20 12 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 0.09 -0.03 0.19 13 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 14 1 -0.08 0.12 0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 15 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 16 6 -0.02 -0.05 0.02 0.02 0.02 0.10 0.02 0.03 -0.01 17 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 18 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.00 19 6 0.00 0.00 -0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 20 6 0.00 0.00 -0.02 0.02 0.02 -0.02 0.04 0.02 -0.03 21 8 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1167.1441 1181.7416 1185.9087 Red. masses -- 2.4009 1.8482 1.6212 Frc consts -- 1.9270 1.5207 1.3433 IR Inten -- 64.8000 1.5705 1.8882 Raman Activ -- 0.9720 9.7985 1.3251 Depolar (P) -- 0.7451 0.3949 0.7498 Depolar (U) -- 0.8539 0.5662 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 -0.11 0.07 -0.06 0.01 -0.02 2 6 0.01 0.03 0.01 0.02 -0.01 -0.08 0.09 -0.01 0.05 3 6 -0.01 0.03 -0.01 0.01 0.00 -0.08 -0.09 -0.01 -0.05 4 6 0.00 -0.02 -0.03 0.00 0.11 0.07 0.06 0.01 0.02 5 1 -0.11 -0.01 -0.04 -0.08 -0.37 -0.15 0.23 -0.03 0.16 6 1 0.11 -0.01 0.04 -0.08 0.37 -0.15 -0.23 -0.03 -0.16 7 6 0.05 -0.05 -0.12 -0.01 0.01 0.00 0.04 -0.01 0.02 8 1 0.61 0.15 0.01 0.09 0.10 -0.01 -0.20 0.07 -0.18 9 6 -0.05 -0.05 0.12 -0.01 -0.01 0.00 -0.04 -0.01 -0.02 10 1 -0.60 0.12 -0.03 0.09 -0.09 -0.01 0.19 0.08 0.18 11 1 -0.05 0.02 -0.04 0.43 0.07 -0.11 0.32 0.08 0.24 12 1 0.06 0.02 0.05 0.42 -0.07 -0.11 -0.32 0.08 -0.24 13 6 0.02 -0.01 0.05 -0.03 0.11 0.03 0.07 0.00 0.08 14 1 -0.13 -0.04 0.04 -0.07 0.08 0.02 -0.23 -0.11 0.04 15 1 0.07 0.01 -0.08 -0.09 0.25 0.04 0.16 0.09 -0.21 16 6 -0.02 -0.01 -0.05 -0.03 -0.11 0.03 -0.07 0.00 -0.08 17 1 0.14 -0.03 -0.04 -0.06 -0.08 0.02 0.23 -0.11 -0.04 18 1 -0.07 0.01 0.08 -0.09 -0.25 0.04 -0.16 0.10 0.21 19 6 -0.10 0.09 0.12 0.01 -0.01 0.00 -0.01 0.01 0.00 20 6 0.10 0.09 -0.12 0.01 0.01 0.00 0.01 0.01 0.00 21 8 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 22 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8736 1310.4910 1324.8834 Red. masses -- 1.2273 2.4313 1.4242 Frc consts -- 1.2256 2.4601 1.4730 IR Inten -- 1.7992 235.1158 84.2700 Raman Activ -- 12.0562 49.7043 2.6843 Depolar (P) -- 0.7499 0.2574 0.2467 Depolar (U) -- 0.8570 0.4094 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.02 0.04 0.02 0.00 0.02 0.01 2 6 0.03 -0.04 -0.06 0.02 -0.02 -0.03 -0.01 0.00 -0.01 3 6 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 4 6 0.01 0.04 -0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 5 1 -0.07 0.35 0.21 -0.06 0.37 0.22 -0.09 0.39 0.20 6 1 0.07 0.36 -0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 7 6 -0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 8 1 0.05 -0.01 0.03 -0.02 -0.17 0.16 0.14 0.14 -0.06 9 6 0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 10 1 -0.05 -0.01 -0.03 -0.02 0.18 0.16 0.14 -0.14 -0.06 11 1 -0.29 -0.05 0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 12 1 0.29 -0.06 -0.46 0.18 -0.02 -0.32 0.26 -0.02 -0.30 13 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 14 1 0.02 -0.04 -0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 15 1 0.03 -0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 16 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 17 1 -0.02 -0.03 0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 18 1 -0.03 -0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 19 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 20 6 0.00 0.00 0.00 0.14 0.08 -0.12 -0.08 -0.04 0.08 21 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1381.9219 1411.6763 1430.0373 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2481 2.1098 1.3046 IR Inten -- 4.0359 17.9682 1.2370 Raman Activ -- 10.0208 39.7720 5.5599 Depolar (P) -- 0.6895 0.2814 0.7500 Depolar (U) -- 0.8162 0.4393 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 2 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 3 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 4 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 5 1 -0.02 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 6 1 -0.03 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 7 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 8 1 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 9 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 10 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 11 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 12 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 13 6 -0.02 0.00 -0.04 0.05 -0.09 -0.02 -0.03 0.00 -0.04 14 1 0.18 -0.22 -0.13 -0.26 0.44 0.19 -0.14 0.45 0.13 15 1 -0.30 0.43 0.23 -0.12 0.25 0.09 0.18 -0.45 -0.12 16 6 -0.02 0.00 -0.04 0.05 0.09 -0.02 0.03 0.00 0.04 17 1 0.18 0.22 -0.13 -0.26 -0.44 0.19 0.13 0.45 -0.13 18 1 -0.30 -0.43 0.23 -0.12 -0.25 0.09 -0.18 -0.45 0.12 19 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 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 -- 1456.8896 1517.2744 1533.1860 Red. masses -- 1.6117 1.3733 1.4123 Frc consts -- 2.0155 1.8627 1.9560 IR Inten -- 0.0002 5.6815 2.7871 Raman Activ -- 0.5625 0.2033 0.5690 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 4 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 5 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 6 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 7 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 9 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 11 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 12 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.04 0.39 13 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 14 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 15 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 -0.03 0.06 0.05 16 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 17 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 18 1 0.02 0.03 -0.01 -0.20 -0.40 0.14 0.03 0.06 -0.05 19 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 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 -- 1549.1174 1606.6182 1653.2147 Red. masses -- 2.4036 1.7319 1.1182 Frc consts -- 3.3985 2.6339 1.8007 IR Inten -- 40.8263 5.1789 7.5734 Raman Activ -- 84.7398 2.3442 19.2219 Depolar (P) -- 0.3083 0.7347 0.7500 Depolar (U) -- 0.4713 0.8470 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 -0.01 0.02 0.03 2 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 -0.02 3 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 0.02 4 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 0.01 0.02 -0.03 5 1 -0.02 0.18 0.12 0.10 -0.26 -0.24 0.01 -0.09 -0.03 6 1 -0.02 -0.18 0.12 0.10 0.25 -0.24 -0.01 -0.10 0.03 7 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 8 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 -0.01 0.00 0.00 9 6 0.04 -0.20 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 10 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 0.01 0.00 0.00 11 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 0.02 -0.01 -0.03 12 1 0.21 0.04 -0.07 0.28 0.00 -0.44 -0.02 -0.01 0.03 13 6 0.00 0.07 0.01 0.01 0.03 -0.01 0.04 0.04 -0.03 14 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 -0.44 -0.21 -0.08 15 1 0.17 -0.31 -0.07 0.07 -0.11 -0.02 -0.10 -0.24 0.42 16 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 -0.03 0.04 0.03 17 1 0.08 0.24 -0.11 0.09 0.15 -0.09 0.44 -0.21 0.08 18 1 0.17 0.30 -0.07 0.07 0.11 -0.02 0.10 -0.24 -0.42 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.3150 1685.1815 1721.7790 Red. masses -- 2.7425 1.2825 2.9359 Frc consts -- 4.4596 2.1459 5.1280 IR Inten -- 12.8472 4.9537 12.9357 Raman Activ -- 16.8277 18.5216 7.8195 Depolar (P) -- 0.5630 0.6614 0.7500 Depolar (U) -- 0.7204 0.7962 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.18 2 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 3 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 4 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 5 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 6 1 0.05 0.23 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 7 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 9 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 10 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 11 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 12 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 13 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 14 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 15 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 16 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 17 1 0.27 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 18 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 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 52 53 54 A A A Frequencies -- 1980.2606 2064.8125 3203.9869 Red. masses -- 12.7510 12.3299 1.0681 Frc consts -- 29.4604 30.9720 6.4601 IR Inten -- 655.9988 252.9908 14.9321 Raman Activ -- 21.6685 81.6644 53.2613 Depolar (P) -- 0.7500 0.1509 0.7500 Depolar (U) -- 0.8571 0.2622 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 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -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 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 -0.02 -0.06 0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 8 1 0.06 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 9 6 0.02 -0.06 -0.02 -0.04 0.05 0.02 0.00 0.00 0.00 10 1 -0.06 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 11 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 12 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.06 -0.19 15 1 -0.01 0.01 0.01 0.01 -0.02 0.00 0.58 0.20 0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 17 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.06 0.19 18 1 0.01 0.01 -0.01 0.01 0.02 0.00 -0.58 0.20 -0.28 19 6 0.24 0.51 -0.15 0.21 0.54 -0.12 0.00 0.00 0.00 20 6 -0.24 0.51 0.15 0.20 -0.54 -0.12 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 -0.14 -0.34 0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.12 0.31 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1134 3245.7349 3268.1104 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5141 6.7914 6.9138 IR Inten -- 28.1605 8.5067 27.0140 Raman Activ -- 207.1916 32.5740 78.9783 Depolar (P) -- 0.1380 0.7500 0.7167 Depolar (U) -- 0.2426 0.8571 0.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 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 0.01 0.01 -0.01 0.01 0.01 -0.01 11 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 12 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 13 6 -0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 14 1 -0.03 0.09 -0.26 0.03 -0.24 0.64 0.03 -0.23 0.61 15 1 0.55 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 16 6 -0.04 0.02 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 17 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.63 0.03 0.23 0.61 18 1 0.56 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 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 -- 3351.7082 3355.8769 3370.1963 Red. masses -- 1.0868 1.0885 1.0929 Frc consts -- 7.1933 7.2222 7.3140 IR Inten -- 0.6567 0.6085 5.3621 Raman Activ -- 17.9207 98.3052 29.2698 Depolar (P) -- 0.7454 0.5596 0.7441 Depolar (U) -- 0.8541 0.7176 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.03 -0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.04 -0.01 3 6 0.01 -0.04 0.00 0.01 -0.06 0.01 0.00 -0.04 0.01 4 6 -0.02 0.02 0.02 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.23 -0.22 0.32 0.12 0.12 -0.16 0.29 0.28 -0.42 6 1 0.20 -0.20 -0.28 0.15 -0.15 -0.21 -0.27 0.26 0.38 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 11 1 -0.08 0.50 -0.04 -0.11 0.69 -0.05 -0.06 0.41 -0.03 12 1 0.09 0.60 0.05 -0.09 -0.59 -0.05 0.07 0.43 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 0.02 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 61 62 63 A A A Frequencies -- 3385.2136 3455.0986 3473.4761 Red. masses -- 1.0978 1.0907 1.1004 Frc consts -- 7.4124 7.6712 7.8220 IR Inten -- 3.2268 0.5739 2.1009 Raman Activ -- 149.3466 43.0160 76.3166 Depolar (P) -- 0.1581 0.7495 0.1334 Depolar (U) -- 0.2730 0.8568 0.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.31 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.34 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.27 -0.41 -0.48 -0.28 0.43 0.50 9 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.28 -0.43 0.50 -0.27 -0.42 0.48 11 1 -0.04 0.27 -0.03 0.00 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.25 -0.02 0.00 -0.02 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 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.01 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 1459.394752016.829472683.86744 X 0.99983 -0.00005 -0.01855 Y 0.00005 1.00000 -0.00001 Z 0.01855 0.00001 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23664 0.89484 0.67244 1 imaginary frequencies ignored. Zero-point vibrational energy 513182.1 (Joules/Mol) 122.65346 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.34 204.22 219.31 275.69 288.23 (Kelvin) 374.95 378.11 582.87 630.74 708.10 855.06 889.68 915.28 934.52 985.04 1150.56 1173.85 1196.87 1215.14 1240.40 1275.83 1340.93 1370.88 1382.55 1383.76 1459.03 1543.10 1544.44 1590.41 1611.24 1652.16 1675.24 1679.26 1700.26 1706.26 1873.10 1885.50 1906.21 1988.27 2031.08 2057.50 2096.14 2183.02 2205.91 2228.83 2311.56 2378.60 2390.26 2424.60 2477.25 2849.15 2970.80 4609.82 4637.34 4669.88 4702.08 4822.35 4828.35 4848.95 4870.56 4971.11 4997.55 Zero-point correction= 0.195461 (Hartree/Particle) Thermal correction to Energy= 0.204889 Thermal correction to Enthalpy= 0.205833 Thermal correction to Gibbs Free Energy= 0.160229 Sum of electronic and zero-point Energies= -605.414907 Sum of electronic and thermal Energies= -605.405479 Sum of electronic and thermal Enthalpies= -605.404535 Sum of electronic and thermal Free Energies= -605.450139 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.969 95.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.792 31.007 24.097 Vibration 1 0.597 1.971 4.303 Vibration 2 0.615 1.911 2.778 Vibration 3 0.619 1.900 2.642 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.130 Vibration 6 0.669 1.745 1.658 Vibration 7 0.670 1.741 1.643 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.199595D-73 -73.699850 -169.700175 Total V=0 0.160566D+17 16.205655 37.314899 Vib (Bot) 0.212416D-87 -87.672813 -201.874113 Vib (Bot) 1 0.318107D+01 0.502574 1.157219 Vib (Bot) 2 0.143177D+01 0.155873 0.358912 Vib (Bot) 3 0.132934D+01 0.123635 0.284680 Vib (Bot) 4 0.104388D+01 0.018650 0.042942 Vib (Bot) 5 0.995208D+00 -0.002086 -0.004804 Vib (Bot) 6 0.745086D+00 -0.127794 -0.294256 Vib (Bot) 7 0.738068D+00 -0.131903 -0.303719 Vib (Bot) 8 0.438314D+00 -0.358215 -0.824820 Vib (Bot) 9 0.394841D+00 -0.403578 -0.929273 Vib (Bot) 10 0.336267D+00 -0.473315 -1.089849 Vib (Bot) 11 0.252725D+00 -0.597351 -1.375453 Vib (Bot) 12 0.236909D+00 -0.625419 -1.440081 Vib (V=0) 0.170880D+03 2.232691 5.140961 Vib (V=0) 1 0.372013D+01 0.570558 1.313758 Vib (V=0) 2 0.201656D+01 0.304612 0.701395 Vib (V=0) 3 0.192026D+01 0.283360 0.652460 Vib (V=0) 4 0.165745D+01 0.219439 0.505278 Vib (V=0) 5 0.161375D+01 0.207836 0.478561 Vib (V=0) 6 0.139730D+01 0.145291 0.334544 Vib (V=0) 7 0.139148D+01 0.143478 0.330371 Vib (V=0) 8 0.116492D+01 0.066296 0.152653 Vib (V=0) 9 0.113710D+01 0.055800 0.128483 Vib (V=0) 10 0.110256D+01 0.042401 0.097633 Vib (V=0) 11 0.106024D+01 0.025405 0.058496 Vib (V=0) 12 0.105329D+01 0.022546 0.051915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100612D+07 6.002648 13.821608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038759 0.000026148 0.000050244 2 6 0.000050149 -0.000102548 0.000017742 3 6 -0.000061619 -0.000093191 0.000022709 4 6 0.000092678 0.000049465 -0.000002527 5 1 0.000017808 0.000022249 -0.000024214 6 1 -0.000081149 0.000006635 -0.000025384 7 6 -0.000120837 0.000095477 -0.000107331 8 1 0.000027969 -0.000015579 0.000025136 9 6 0.000154521 -0.000132364 -0.000070914 10 1 -0.000033456 0.000017602 0.000037625 11 1 0.000001373 0.000006864 -0.000007486 12 1 -0.000007439 0.000021347 0.000008659 13 6 0.000012729 0.000038927 0.000002222 14 1 0.000004188 -0.000001628 -0.000007695 15 1 -0.000001266 -0.000001379 0.000001556 16 6 -0.000006605 0.000008441 -0.000039435 17 1 0.000005279 -0.000001113 0.000001232 18 1 -0.000005335 0.000001545 -0.000000214 19 6 -0.000032759 0.000049169 0.000023081 20 6 -0.000110517 0.000092438 0.000160254 21 8 0.000060294 0.000008492 0.000007058 22 8 0.000043755 -0.000085852 0.000006178 23 8 0.000029001 -0.000011144 -0.000078497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160254 RMS 0.000055403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083579 RMS 0.000019764 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 --- -0.04456 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01631 0.01663 0.01885 0.02217 0.02233 Eigenvalues --- 0.02453 0.02956 0.03226 0.03447 0.03619 Eigenvalues --- 0.04163 0.04581 0.04721 0.05129 0.05256 Eigenvalues --- 0.05528 0.05558 0.05755 0.06083 0.07545 Eigenvalues --- 0.07938 0.08305 0.08832 0.09368 0.09999 Eigenvalues --- 0.10964 0.12727 0.13406 0.14087 0.14244 Eigenvalues --- 0.16534 0.16920 0.21272 0.21467 0.24799 Eigenvalues --- 0.26527 0.27400 0.28102 0.29876 0.31417 Eigenvalues --- 0.35925 0.36255 0.36335 0.36851 0.37315 Eigenvalues --- 0.37696 0.38023 0.39786 0.39811 0.40101 Eigenvalues --- 0.40151 0.42124 0.42291 0.47690 0.48400 Eigenvalues --- 0.51512 1.01412 1.02691 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D33 1 0.56134 0.56100 -0.14153 0.14133 0.13368 D3 R2 R13 D46 D20 1 -0.13363 0.12678 -0.12620 -0.12575 0.12575 Angle between quadratic step and forces= 72.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050911 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59008 0.00003 0.00000 0.00026 0.00026 2.59034 R2 2.63858 0.00001 0.00000 -0.00016 -0.00016 2.63842 R3 2.02617 -0.00002 0.00000 -0.00003 -0.00003 2.02614 R4 4.21747 0.00001 0.00000 -0.00152 -0.00152 4.21595 R5 2.02968 -0.00002 0.00000 -0.00007 -0.00007 2.02961 R6 2.86801 -0.00002 0.00000 0.00003 0.00003 2.86804 R7 2.59037 -0.00005 0.00000 -0.00002 -0.00002 2.59034 R8 4.21626 0.00001 0.00000 -0.00031 -0.00031 4.21595 R9 2.02958 0.00001 0.00000 0.00003 0.00003 2.02961 R10 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R11 2.02594 0.00008 0.00000 0.00020 0.00020 2.02614 R12 2.01260 0.00004 0.00000 0.00011 0.00011 2.01271 R13 2.58931 -0.00007 0.00000 -0.00005 -0.00005 2.58926 R14 2.79837 -0.00005 0.00000 -0.00012 -0.00012 2.79825 R15 2.01272 0.00001 0.00000 -0.00001 -0.00001 2.01271 R16 2.79835 0.00000 0.00000 -0.00010 -0.00010 2.79825 R17 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R18 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R19 2.94825 0.00000 0.00000 0.00005 0.00005 2.94830 R20 2.04405 0.00001 0.00000 0.00002 0.00002 2.04407 R21 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.63468 -0.00001 0.00000 -0.00018 -0.00018 2.63450 R23 2.25195 0.00008 0.00000 0.00010 0.00010 2.25205 R24 2.63421 0.00002 0.00000 0.00029 0.00029 2.63450 R25 2.25207 0.00000 0.00000 -0.00002 -0.00002 2.25205 A1 2.07483 0.00001 0.00000 0.00006 0.00006 2.07489 A2 2.09501 0.00000 0.00000 -0.00011 -0.00011 2.09490 A3 2.08579 -0.00001 0.00000 -0.00010 -0.00010 2.08570 A4 1.70898 -0.00001 0.00000 0.00014 0.00014 1.70911 A5 2.07994 0.00002 0.00000 0.00001 0.00001 2.07995 A6 2.09699 -0.00001 0.00000 -0.00020 -0.00020 2.09679 A7 1.71706 0.00001 0.00000 0.00013 0.00013 1.71718 A8 1.63866 -0.00001 0.00000 0.00014 0.00014 1.63880 A9 2.03516 0.00000 0.00000 0.00003 0.00003 2.03519 A10 1.70883 0.00001 0.00000 0.00028 0.00028 1.70911 A11 2.07996 -0.00001 0.00000 -0.00002 -0.00002 2.07995 A12 2.09674 0.00002 0.00000 0.00005 0.00005 2.09679 A13 1.71718 0.00000 0.00000 0.00000 0.00000 1.71718 A14 1.63904 -0.00002 0.00000 -0.00024 -0.00024 1.63880 A15 2.03525 -0.00001 0.00000 -0.00006 -0.00006 2.03519 A16 2.07499 -0.00001 0.00000 -0.00010 -0.00010 2.07489 A17 2.08571 -0.00001 0.00000 -0.00001 -0.00001 2.08570 A18 2.09473 0.00002 0.00000 0.00017 0.00017 2.09490 A19 1.55890 0.00000 0.00000 -0.00010 -0.00010 1.55880 A20 1.87800 0.00000 0.00000 0.00022 0.00022 1.87822 A21 1.64737 -0.00001 0.00000 0.00025 0.00025 1.64762 A22 2.21570 -0.00001 0.00000 -0.00016 -0.00016 2.21554 A23 2.10313 -0.00002 0.00000 -0.00007 -0.00007 2.10306 A24 1.88788 0.00003 0.00000 0.00009 0.00009 1.88798 A25 1.87832 0.00001 0.00000 -0.00010 -0.00010 1.87822 A26 1.55895 -0.00001 0.00000 -0.00014 -0.00014 1.55880 A27 1.64803 -0.00003 0.00000 -0.00041 -0.00041 1.64762 A28 2.21530 0.00001 0.00000 0.00024 0.00024 2.21554 A29 1.88793 0.00002 0.00000 0.00005 0.00005 1.88798 A30 2.10310 -0.00001 0.00000 -0.00003 -0.00003 2.10306 A31 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A32 1.86464 0.00000 0.00000 0.00005 0.00005 1.86469 A33 1.96311 -0.00001 0.00000 -0.00011 -0.00011 1.96300 A34 1.86315 0.00000 0.00000 0.00008 0.00008 1.86323 A35 1.93865 0.00000 0.00000 0.00000 0.00000 1.93864 A36 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A37 1.96296 0.00001 0.00000 0.00004 0.00004 1.96300 A38 1.93121 -0.00001 0.00000 0.00001 0.00001 1.93122 A39 1.86470 0.00000 0.00000 0.00000 0.00000 1.86469 A40 1.93863 0.00000 0.00000 0.00002 0.00002 1.93864 A41 1.89855 -0.00001 0.00000 -0.00008 -0.00008 1.89847 A42 1.86323 0.00000 0.00000 0.00000 0.00000 1.86323 A43 1.85219 -0.00003 0.00000 -0.00007 -0.00007 1.85212 A44 2.29275 -0.00004 0.00000 -0.00023 -0.00023 2.29252 A45 2.13820 0.00007 0.00000 0.00030 0.00030 2.13850 A46 1.85230 -0.00004 0.00000 -0.00018 -0.00018 1.85212 A47 2.29214 0.00006 0.00000 0.00038 0.00038 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0.00000253,-0.00001781,-0.00002225,0.00002421,0.00008115,-0.00000664,0 .00002538,0.00012084,-0.00009548,0.00010733,-0.00002797,0.00001558,-0. 00002514,-0.00015452,0.00013236,0.00007091,0.00003346,-0.00001760,-0.0 0003763,-0.00000137,-0.00000686,0.00000749,0.00000744,-0.00002135,-0.0 0000866,-0.00001273,-0.00003893,-0.00000222,-0.00000419,0.00000163,0.0 0000770,0.00000127,0.00000138,-0.00000156,0.00000661,-0.00000844,0.000 03944,-0.00000528,0.00000111,-0.00000123,0.00000533,-0.00000155,0.0000 0021,0.00003276,-0.00004917,-0.00002308,0.00011052,-0.00009244,-0.0001 6025,-0.00006029,-0.00000849,-0.00000706,-0.00004375,0.00008585,-0.000 00618,-0.00002900,0.00001114,0.00007850|||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:33:36 2014.