Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3537955.cx1/Gau-4073.inp -scrdir=/tmp/pbs.3537955.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 4074. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 16-Feb-2010 ****************************************** %chk=/work/csy07/Mod3/DA_3exo.chk ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.49053 8.69794 -1.78399 C -8.93778 10.13587 -2.00396 O -9.35159 9.5646 0.35396 H -8.93285 10.66089 -2.93628 H -8.05857 8.05355 -2.52092 C -9.39328 10.69532 -0.66396 C -8.76597 8.33797 -0.33089 O -9.74313 11.88204 -0.43406 O -8.54923 7.22381 0.21248 C -6.56517 8.78893 -1.86703 C -7.43567 11.19706 -1.86703 C -6.06667 9.52084 -3.11009 C -6.58503 10.95285 -3.11047 H -7.81676 12.25132 -1.86699 H -6.18409 7.73468 -1.86702 C -6.58374 10.95332 -0.62438 H -5.72735 11.67473 -0.61152 H -7.1977 11.14408 0.29249 C -6.06655 9.52088 -0.62405 H -4.94684 9.51293 -0.61014 H -6.41787 8.98204 0.29259 H -5.44552 9.09176 -3.86835 H -6.38297 11.67951 -3.86944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5222 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.9293 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.8442 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.522 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.522 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.9163 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.7885 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.2584 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.2584 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.5262 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.121 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.5262 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.5262 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.121 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.5262 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5229 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.07 calculate D2E/DX2 analytically ! ! R22 R(13,23) 1.07 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1198 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1198 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.523 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.1198 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 126.023 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.9539 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 104.0344 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 126.023 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 66.1643 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 103.4634 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 126.0298 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 107.9403 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 107.0722 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 126.0298 calculate D2E/DX2 analytically ! ! A11 A(4,2,11) 77.2089 calculate D2E/DX2 analytically ! ! A12 A(6,2,11) 88.1019 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 107.9592 calculate D2E/DX2 analytically ! ! A14 A(2,6,3) 107.9138 calculate D2E/DX2 analytically ! ! A15 A(2,6,8) 126.2102 calculate D2E/DX2 analytically ! ! A16 A(3,6,8) 125.876 calculate D2E/DX2 analytically ! ! A17 A(1,7,3) 107.9735 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 126.1865 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 125.84 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 112.5583 calculate D2E/DX2 analytically ! ! A21 A(1,10,15) 107.1511 calculate D2E/DX2 analytically ! ! A22 A(1,10,19) 108.2762 calculate D2E/DX2 analytically ! ! A23 A(12,10,15) 109.8745 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.0639 calculate D2E/DX2 analytically ! ! A25 A(15,10,19) 109.8744 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 107.5409 calculate D2E/DX2 analytically ! ! A27 A(2,11,14) 105.323 calculate D2E/DX2 analytically ! ! A28 A(2,11,16) 115.0369 calculate D2E/DX2 analytically ! ! A29 A(13,11,14) 109.8752 calculate D2E/DX2 analytically ! ! A30 A(13,11,16) 109.0672 calculate D2E/DX2 analytically ! ! A31 A(14,11,16) 109.8724 calculate D2E/DX2 analytically ! ! A32 A(10,12,13) 109.8738 calculate D2E/DX2 analytically ! ! A33 A(10,12,22) 125.0631 calculate D2E/DX2 analytically ! ! A34 A(13,12,22) 125.0631 calculate D2E/DX2 analytically ! ! A35 A(11,13,12) 109.8742 calculate D2E/DX2 analytically ! ! A36 A(11,13,23) 125.0629 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 125.0629 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 109.4719 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 109.4747 calculate D2E/DX2 analytically ! ! A40 A(11,16,19) 109.8738 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 107.4666 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 110.2564 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 110.2576 calculate D2E/DX2 analytically ! ! A44 A(10,19,16) 109.8743 calculate D2E/DX2 analytically ! ! A45 A(10,19,20) 109.4741 calculate D2E/DX2 analytically ! ! A46 A(10,19,21) 109.4742 calculate D2E/DX2 analytically ! ! A47 A(16,19,20) 110.2578 calculate D2E/DX2 analytically ! ! A48 A(16,19,21) 110.2562 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) 4.1024 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -175.8976 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) -82.2849 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -175.8976 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,6) 4.1024 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) 97.7151 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) 74.635 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -105.365 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,11) -11.7522 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,3) -1.3604 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 178.6377 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,3) 178.6396 calculate D2E/DX2 analytically ! ! D13 D(5,1,7,9) -1.3623 calculate D2E/DX2 analytically ! ! D14 D(10,1,7,3) 108.4979 calculate D2E/DX2 analytically ! ! D15 D(10,1,7,9) -71.504 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,12) -50.6662 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,15) -171.5609 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,19) 69.9752 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,12) 72.8585 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) -48.0362 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,19) -166.5001 calculate D2E/DX2 analytically ! ! D22 D(7,1,10,12) -163.4067 calculate D2E/DX2 analytically ! ! D23 D(7,1,10,15) 75.6986 calculate D2E/DX2 analytically ! ! D24 D(7,1,10,19) -42.7653 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,3) -5.2768 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) 174.7158 calculate D2E/DX2 analytically ! ! D27 D(4,2,6,3) 174.7232 calculate D2E/DX2 analytically ! ! D28 D(4,2,6,8) -5.2842 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,3) -112.6155 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) 67.377 calculate D2E/DX2 analytically ! ! D31 D(1,2,11,13) 71.7332 calculate D2E/DX2 analytically ! ! D32 D(1,2,11,14) -171.1182 calculate D2E/DX2 analytically ! ! D33 D(1,2,11,16) -49.9875 calculate D2E/DX2 analytically ! ! D34 D(4,2,11,13) -52.4095 calculate D2E/DX2 analytically ! ! D35 D(4,2,11,14) 64.7391 calculate D2E/DX2 analytically ! ! D36 D(4,2,11,16) -174.1302 calculate D2E/DX2 analytically ! ! D37 D(6,2,11,13) 179.9265 calculate D2E/DX2 analytically ! ! D38 D(6,2,11,14) -62.9249 calculate D2E/DX2 analytically ! ! D39 D(6,2,11,16) 58.2058 calculate D2E/DX2 analytically ! ! D40 D(7,3,6,2) 4.4355 calculate D2E/DX2 analytically ! ! D41 D(7,3,6,8) -175.5571 calculate D2E/DX2 analytically ! ! D42 D(6,3,7,1) -1.9007 calculate D2E/DX2 analytically ! ! D43 D(6,3,7,9) 178.1012 calculate D2E/DX2 analytically ! ! D44 D(1,10,12,13) 60.6465 calculate D2E/DX2 analytically ! ! D45 D(1,10,12,22) -119.3535 calculate D2E/DX2 analytically ! ! D46 D(15,10,12,13) 179.9683 calculate D2E/DX2 analytically ! ! D47 D(15,10,12,22) -0.0317 calculate D2E/DX2 analytically ! ! D48 D(19,10,12,13) -59.5415 calculate D2E/DX2 analytically ! ! D49 D(19,10,12,22) 120.4585 calculate D2E/DX2 analytically ! ! D50 D(1,10,19,16) -63.3068 calculate D2E/DX2 analytically ! ! D51 D(1,10,19,20) 175.4723 calculate D2E/DX2 analytically ! ! D52 D(1,10,19,21) 57.9122 calculate D2E/DX2 analytically ! ! D53 D(12,10,19,16) 59.4841 calculate D2E/DX2 analytically ! ! D54 D(12,10,19,20) -61.7367 calculate D2E/DX2 analytically ! ! D55 D(12,10,19,21) -179.2968 calculate D2E/DX2 analytically ! ! D56 D(15,10,19,16) 179.9743 calculate D2E/DX2 analytically ! ! D57 D(15,10,19,20) 58.7535 calculate D2E/DX2 analytically ! ! D58 D(15,10,19,21) -58.8066 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,12) -65.8922 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,23) 114.1078 calculate D2E/DX2 analytically ! ! D61 D(14,11,13,12) 179.9679 calculate D2E/DX2 analytically ! ! D62 D(14,11,13,23) -0.0321 calculate D2E/DX2 analytically ! ! D63 D(16,11,13,12) 59.4778 calculate D2E/DX2 analytically ! ! D64 D(16,11,13,23) -120.5222 calculate D2E/DX2 analytically ! ! D65 D(2,11,16,17) -177.4274 calculate D2E/DX2 analytically ! ! D66 D(2,11,16,18) -59.8655 calculate D2E/DX2 analytically ! ! D67 D(2,11,16,19) 61.3552 calculate D2E/DX2 analytically ! ! D68 D(13,11,16,17) 61.6822 calculate D2E/DX2 analytically ! ! D69 D(13,11,16,18) 179.2441 calculate D2E/DX2 analytically ! ! D70 D(13,11,16,19) -59.5352 calculate D2E/DX2 analytically ! ! D71 D(14,11,16,17) -58.8097 calculate D2E/DX2 analytically ! ! D72 D(14,11,16,18) 58.7523 calculate D2E/DX2 analytically ! ! D73 D(14,11,16,19) 179.973 calculate D2E/DX2 analytically ! ! D74 D(10,12,13,11) 0.0517 calculate D2E/DX2 analytically ! ! D75 D(10,12,13,23) -179.9483 calculate D2E/DX2 analytically ! ! D76 D(22,12,13,11) -179.9483 calculate D2E/DX2 analytically ! ! D77 D(22,12,13,23) 0.0517 calculate D2E/DX2 analytically ! ! D78 D(11,16,19,10) 0.0447 calculate D2E/DX2 analytically ! ! D79 D(11,16,19,20) 120.794 calculate D2E/DX2 analytically ! ! D80 D(11,16,19,21) -120.7038 calculate D2E/DX2 analytically ! ! D81 D(17,16,19,10) -120.7007 calculate D2E/DX2 analytically ! ! D82 D(17,16,19,20) 0.0487 calculate D2E/DX2 analytically ! ! D83 D(17,16,19,21) 118.5509 calculate D2E/DX2 analytically ! ! D84 D(18,16,19,10) 120.7943 calculate D2E/DX2 analytically ! ! D85 D(18,16,19,20) -118.4563 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,21) 0.0458 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 -8.490529 8.697942 -1.783987 2 6 0 -8.937782 10.135867 -2.003963 3 8 0 -9.351591 9.564604 0.353957 4 1 0 -8.932851 10.660892 -2.936285 5 1 0 -8.058572 8.053551 -2.520922 6 6 0 -9.393285 10.695317 -0.663965 7 6 0 -8.765966 8.337973 -0.330886 8 8 0 -9.743134 11.882043 -0.434056 9 8 0 -8.549226 7.223814 0.212477 10 6 0 -6.565166 8.788931 -1.867026 11 6 0 -7.435672 11.197062 -1.867026 12 6 0 -6.066669 9.520836 -3.110090 13 6 0 -6.585033 10.952849 -3.110472 14 1 0 -7.816760 12.251317 -1.866994 15 1 0 -6.184090 7.734680 -1.867024 16 6 0 -6.583741 10.953318 -0.624378 17 1 0 -5.727348 11.674731 -0.611522 18 1 0 -7.197703 11.144078 0.292492 19 6 0 -6.066550 9.520876 -0.624051 20 1 0 -4.946840 9.512925 -0.610136 21 1 0 -6.417873 8.982038 0.292586 22 1 0 -5.445516 9.091756 -3.868351 23 1 0 -6.382966 11.679513 -3.869437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 O 2.462384 2.461171 0.000000 4 H 2.318752 1.070000 3.493262 0.000000 5 H 1.070000 2.318684 3.495727 2.781207 0.000000 6 C 2.461488 1.521861 1.521977 2.318754 3.494092 7 C 1.522152 2.461936 1.522035 3.494553 2.318957 8 O 3.678292 2.482404 2.478869 2.899814 4.674410 9 O 2.482412 3.680167 2.478529 4.677112 2.898392 10 C 1.929300 2.731720 3.646724 3.202106 1.788470 11 C 2.713894 1.844239 3.356848 1.916335 3.270664 12 C 2.882846 3.137685 4.774122 3.089488 2.543171 13 C 3.236523 2.725298 4.645786 2.372305 3.305271 14 H 3.617641 2.398036 3.808773 2.217768 4.255271 15 H 2.500886 3.656128 4.279537 4.154723 2.010708 16 C 3.172894 2.848331 3.247562 3.308889 3.765721 17 H 4.227424 3.822810 4.303478 4.087498 4.710983 18 H 3.459299 3.052551 2.671657 3.697189 4.267054 19 C 2.810400 3.244432 3.427813 3.855093 3.117582 20 H 3.820976 4.272988 4.509321 4.755742 3.932398 21 H 2.947672 3.599361 2.991630 4.423717 3.386711 22 H 3.711033 4.094146 5.771385 3.936043 3.117931 23 H 4.204841 3.519932 5.578766 2.900047 4.215892 6 7 8 9 10 6 C 0.000000 7 C 2.462020 0.000000 8 O 1.258400 3.677762 0.000000 9 O 3.678576 1.258400 4.852063 0.000000 10 C 3.616617 2.721508 4.660496 3.272677 0.000000 11 C 2.351882 3.507677 2.801246 4.620718 2.560640 12 C 4.292937 4.050844 5.123753 4.741186 1.526235 13 C 3.733362 4.395468 4.242665 5.367098 2.495815 14 H 2.520683 4.309858 2.429113 5.489671 3.681658 15 H 4.528979 3.064272 5.649850 3.190482 1.121010 16 C 2.821643 3.418811 3.298562 4.297983 2.495815 17 H 3.794877 4.521715 4.025047 5.334101 3.256696 18 H 2.436550 3.274488 2.748032 4.147467 3.257351 19 C 3.528182 2.961765 4.373611 3.484243 1.526220 20 H 4.601285 4.005523 5.352397 4.346712 2.173228 21 H 3.564182 2.513380 4.471621 2.764134 2.173226 22 H 5.331451 4.909911 6.168436 5.456682 2.313141 23 H 4.506186 5.419033 4.809739 6.419342 3.521124 11 12 13 14 15 11 C 0.000000 12 C 2.495819 0.000000 13 C 1.526232 1.522945 0.000000 14 H 1.121018 3.473274 2.179314 0.000000 15 H 3.681650 2.179301 3.473259 4.802668 0.000000 16 C 1.526228 2.915156 2.486094 2.179273 3.473258 17 H 2.173207 3.316209 2.738884 2.504856 4.160397 18 H 2.173236 3.935952 3.462961 2.504514 4.161119 19 C 2.495813 2.486039 2.915761 3.473248 2.179287 20 H 3.257357 2.739316 3.317942 4.161120 2.504538 21 H 3.256712 3.462925 3.936095 4.160391 2.504890 22 H 3.521127 1.070000 2.310097 4.428437 2.528331 23 H 2.313137 2.310095 1.070000 2.528340 4.428422 16 17 18 19 20 16 C 0.000000 17 H 1.119826 0.000000 18 H 1.119817 1.805762 0.000000 19 C 1.522950 2.180437 2.180446 0.000000 20 H 2.180454 2.298391 2.922633 1.119825 0.000000 21 H 2.180431 2.923154 2.298380 1.119820 1.805737 22 H 3.909518 4.166308 4.959314 3.330962 3.322954 23 H 3.331378 3.323232 4.274593 3.910546 4.168886 21 22 23 21 H 0.000000 22 H 4.274449 0.000000 23 H 4.959842 2.752326 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 -0.397314 -0.785082 -1.114402 2 6 0 -0.246789 0.728543 -1.162711 3 8 0 -2.142691 0.201165 0.315392 4 1 0 0.456798 1.272385 -1.757775 5 1 0 0.221300 -1.495499 -1.621871 6 6 0 -1.273513 1.332206 -0.215352 7 6 0 -1.582971 -1.110287 -0.216958 8 8 0 -1.387004 2.550247 0.079719 9 8 0 -2.025708 -2.259445 0.041866 10 6 0 1.122389 -1.373664 -0.081799 11 6 0 1.057402 1.182233 0.059775 12 6 0 2.437869 -0.792124 -0.592402 13 6 0 2.398924 0.728032 -0.508912 14 1 0 1.028939 2.301173 0.121786 15 1 0 1.150823 -2.492598 -0.143789 16 6 0 0.876176 0.580769 1.450735 17 1 0 1.688174 0.952005 2.126645 18 1 0 -0.100430 0.920985 1.880250 19 6 0 0.914169 -0.939371 1.366435 20 1 0 1.744947 -1.342198 2.000111 21 1 0 -0.043432 -1.373121 1.752259 22 1 0 3.264366 -1.366853 -0.955017 23 1 0 3.193685 1.380465 -0.804862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1471997 0.9179151 0.6582182 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5815232882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.819388182602E-01 A.U. after 15 cycles Convg = 0.7194D-08 -V/T = 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.15D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.28D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.55D-04 Max=5.50D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.56D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 69 RMS=4.63D-06 Max=4.96D-05 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.61D-05 LinEq1: Iter= 7 NonCon= 66 RMS=2.17D-07 Max=2.21D-06 LinEq1: Iter= 8 NonCon= 33 RMS=3.97D-08 Max=2.79D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.83D-09 Max=4.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50334 -1.41635 -1.40096 -1.33555 -1.20116 Alpha occ. eigenvalues -- -1.16718 -1.14034 -0.97057 -0.86716 -0.86617 Alpha occ. eigenvalues -- -0.81068 -0.80304 -0.67434 -0.66839 -0.64896 Alpha occ. eigenvalues -- -0.63549 -0.62919 -0.58466 -0.56776 -0.56334 Alpha occ. eigenvalues -- -0.55780 -0.54496 -0.52200 -0.51594 -0.50358 Alpha occ. eigenvalues -- -0.47600 -0.47047 -0.45381 -0.44575 -0.43989 Alpha occ. eigenvalues -- -0.42723 -0.42514 -0.37174 -0.35855 Alpha virt. eigenvalues -- -0.02682 -0.00671 0.00961 0.02905 0.04001 Alpha virt. eigenvalues -- 0.06252 0.07133 0.10122 0.10820 0.11487 Alpha virt. eigenvalues -- 0.11565 0.11727 0.11983 0.13387 0.13488 Alpha virt. eigenvalues -- 0.14065 0.14373 0.14683 0.15135 0.15691 Alpha virt. eigenvalues -- 0.15758 0.16166 0.16291 0.16549 0.16812 Alpha virt. eigenvalues -- 0.18304 0.21350 0.21728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.50334 -1.41635 -1.40096 -1.33555 -1.20116 1 1 C 1S 0.28051 0.10192 -0.03768 0.09752 0.41022 2 1PX -0.00583 -0.04691 -0.07064 -0.03300 -0.00408 3 1PY 0.04632 -0.04525 -0.00289 0.05496 0.10271 4 1PZ 0.06023 0.03479 0.00041 0.01551 -0.00389 5 2 C 1S 0.30734 -0.06930 -0.01141 0.09713 0.47781 6 1PX -0.01318 0.00615 -0.07296 -0.04496 -0.00641 7 1PY -0.02553 -0.05432 0.03356 -0.04643 -0.06841 8 1PZ 0.07764 -0.02743 0.00855 0.01724 0.02040 9 3 O 1S 0.28998 0.07574 0.26885 0.67286 -0.40430 10 1PX 0.07690 0.00284 0.03907 0.09893 0.00983 11 1PY -0.00391 -0.07739 0.00759 -0.01170 -0.00040 12 1PZ -0.04991 -0.01070 -0.03281 -0.07681 -0.01630 13 4 H 1S 0.10429 -0.03270 -0.02555 0.01009 0.17228 14 5 H 1S 0.09660 0.03650 -0.04053 0.00993 0.13264 15 6 C 1S 0.33526 -0.25910 0.29392 0.04693 0.07521 16 1PX 0.02804 -0.00636 -0.05756 -0.05420 0.14298 17 1PY -0.00435 -0.17195 0.11907 -0.26728 -0.05178 18 1PZ 0.00612 -0.03050 0.04634 -0.00472 -0.12939 19 7 C 1S 0.28113 0.38482 0.19063 0.04233 0.05880 20 1PX 0.02208 -0.06674 -0.06545 0.02119 0.12316 21 1PY 0.01972 -0.18458 -0.04119 0.27517 -0.00124 22 1PZ 0.00174 0.03957 0.03123 -0.00087 -0.11010 23 8 O 1S 0.25318 -0.46569 0.46405 -0.37703 -0.13775 24 1PX 0.01989 -0.02013 0.00517 -0.02066 0.02903 25 1PY -0.10037 0.13875 -0.13852 0.06997 0.01315 26 1PZ -0.02356 0.03598 -0.03295 0.02600 -0.02214 27 9 O 1S 0.18997 0.61904 0.27798 -0.38976 -0.07816 28 1PX 0.03340 0.07190 0.02326 -0.03960 0.01894 29 1PY 0.07182 0.17654 0.08148 -0.06554 -0.01297 30 1PZ -0.01593 -0.04152 -0.01635 0.02404 -0.02080 31 10 C 1S 0.24880 0.02521 -0.26601 -0.06635 -0.08600 32 1PX -0.00910 -0.01980 -0.03565 -0.02192 -0.05969 33 1PY 0.05668 -0.00800 -0.05490 -0.00879 -0.00224 34 1PZ 0.01635 -0.00521 -0.03644 -0.01959 -0.11601 35 11 C 1S 0.28727 -0.08483 -0.22526 -0.06728 0.06809 36 1PX -0.01949 0.01493 -0.05151 -0.02302 -0.05877 37 1PY -0.05484 -0.00355 0.06406 0.00573 0.01880 38 1PZ 0.00376 0.00030 -0.02898 -0.01901 -0.12107 39 12 C 1S 0.17377 -0.01061 -0.23296 -0.07267 -0.06341 40 1PX -0.05724 -0.00111 0.05975 0.01330 0.00494 41 1PY 0.02523 -0.01040 -0.03018 -0.01013 0.01211 42 1PZ 0.02618 -0.00175 -0.03540 -0.01208 -0.03621 43 13 C 1S 0.18378 -0.03781 -0.22403 -0.07308 0.00576 44 1PX -0.06192 0.01403 0.05292 0.01263 -0.02427 45 1PY -0.02578 -0.00356 0.04176 0.01166 0.02629 46 1PZ 0.02390 -0.00533 -0.02947 -0.01095 -0.02629 47 14 H 1S 0.09054 -0.03976 -0.05239 -0.02770 0.03179 48 15 H 1S 0.07210 0.01475 -0.07675 -0.02213 -0.02843 49 16 C 1S 0.24528 -0.04909 -0.25319 -0.08367 -0.25093 50 1PX -0.00052 0.00157 -0.02567 -0.01243 -0.01570 51 1PY -0.02664 -0.01130 0.04537 0.01081 0.07642 52 1PZ -0.06667 0.01548 0.05231 0.01255 -0.02442 53 17 H 1S 0.07281 -0.01578 -0.08412 -0.03075 -0.09552 54 18 H 1S 0.08756 -0.02307 -0.06236 -0.01963 -0.08373 55 19 C 1S 0.23222 0.00048 -0.27215 -0.08564 -0.31866 56 1PX 0.00003 -0.00771 -0.02080 -0.01015 -0.01795 57 1PY 0.04053 -0.01527 -0.04224 -0.01225 -0.04203 58 1PZ -0.05640 -0.00475 0.05511 0.01142 -0.00398 59 20 H 1S 0.06909 -0.00099 -0.09007 -0.03099 -0.12135 60 21 H 1S 0.07951 0.01377 -0.07468 -0.02399 -0.10631 61 22 H 1S 0.04321 -0.00203 -0.06286 -0.02089 -0.02138 62 23 H 1S 0.04653 -0.01124 -0.05975 -0.02115 0.00472 6 7 8 9 10 O O O O O Eigenvalues -- -1.16718 -1.14034 -0.97057 -0.86716 -0.86617 1 1 C 1S 0.26916 -0.12212 0.34305 -0.05616 0.05314 2 1PX 0.03312 0.03536 -0.09849 -0.15796 -0.10939 3 1PY -0.06831 -0.02746 -0.13991 0.08770 0.02806 4 1PZ 0.03597 -0.02477 0.05309 0.04014 -0.00008 5 2 C 1S -0.08853 -0.10587 -0.32168 0.10367 -0.02081 6 1PX -0.04900 0.04590 0.05131 -0.07108 -0.18372 7 1PY -0.10546 0.02710 -0.16979 0.02036 -0.04147 8 1PZ -0.04661 -0.02606 -0.05054 -0.02382 0.03922 9 3 O 1S -0.05559 0.16400 -0.01050 -0.10928 -0.14712 10 1PX 0.00042 -0.01955 -0.01771 0.04139 0.08981 11 1PY -0.01345 0.00123 -0.18096 -0.10141 0.09083 12 1PZ -0.00612 0.00458 -0.00069 -0.05877 -0.06615 13 4 H 1S -0.07629 0.00043 -0.14022 0.04196 -0.11278 14 5 H 1S 0.15312 -0.01179 0.14198 -0.14311 -0.02277 15 6 C 1S -0.04092 -0.03985 -0.33166 0.03868 0.22275 16 1PX -0.05517 -0.05826 -0.07021 0.02953 -0.01484 17 1PY 0.05201 0.02575 0.10356 -0.00630 -0.06319 18 1PZ 0.01132 0.02991 0.09053 -0.09070 -0.01609 19 7 C 1S 0.07650 -0.04197 0.34615 0.18405 0.06344 20 1PX 0.09722 -0.06577 0.10985 0.00121 0.05021 21 1PY 0.03787 -0.00869 0.08608 0.05397 0.00134 22 1PZ -0.05277 0.03385 -0.08658 -0.00357 -0.07484 23 8 O 1S 0.14326 0.05958 0.25697 0.00671 -0.12251 24 1PX -0.02130 -0.01435 -0.02905 -0.00145 -0.00954 25 1PY -0.00658 0.00098 0.09434 0.00488 -0.09430 26 1PZ -0.00290 0.00235 0.04677 -0.03621 -0.01655 27 9 O 1S -0.14275 0.05746 -0.26486 -0.10909 -0.01766 28 1PX 0.01936 -0.01419 0.05883 0.02007 0.01535 29 1PY -0.00923 0.00323 0.08630 0.07760 0.00652 30 1PZ -0.00811 0.00436 -0.04327 -0.00857 -0.02990 31 10 C 1S 0.45065 0.08538 -0.13830 -0.28705 -0.21757 32 1PX 0.00448 0.14369 -0.09843 -0.05362 0.12170 33 1PY -0.02618 0.02150 0.01595 0.05936 0.06308 34 1PZ 0.00706 -0.11526 -0.07973 0.18995 -0.11983 35 11 C 1S -0.44948 0.05182 0.09725 -0.20698 -0.29697 36 1PX -0.03187 0.14236 0.12078 0.10356 -0.07488 37 1PY -0.02039 -0.00358 -0.00525 -0.03440 -0.07528 38 1PZ -0.03905 -0.11950 0.09268 -0.15879 0.15948 39 12 C 1S 0.18745 0.48911 -0.09719 -0.05090 0.38974 40 1PX -0.07785 -0.00628 0.02747 0.12842 0.12472 41 1PY -0.11253 0.09637 0.07765 0.20693 0.00490 42 1PZ 0.02481 -0.00959 -0.02341 -0.00815 -0.05275 43 13 C 1S -0.22069 0.47436 0.15445 0.35600 -0.04676 44 1PX 0.07988 0.00462 -0.00951 0.11020 0.15095 45 1PY -0.09685 -0.10240 0.04993 0.00896 -0.21300 46 1PZ -0.04412 -0.02360 0.03021 -0.05708 -0.03692 47 14 H 1S -0.17949 0.01386 0.03550 -0.10763 -0.15592 48 15 H 1S 0.18494 0.02757 -0.05952 -0.15805 -0.11834 49 16 C 1S -0.27081 -0.33700 0.15339 -0.17765 0.32941 50 1PX -0.01507 0.03954 0.02708 0.01419 -0.03023 51 1PY -0.11236 0.07142 0.06660 -0.21475 0.01592 52 1PZ 0.07300 -0.03484 -0.01197 0.08341 0.12903 53 17 H 1S -0.10589 -0.11199 0.07824 -0.07484 0.16690 54 18 H 1S -0.09970 -0.14013 0.05077 -0.09598 0.18131 55 19 C 1S 0.19877 -0.31935 -0.14519 0.37620 -0.13514 56 1PX 0.01182 0.04466 -0.02972 -0.02073 0.00542 57 1PY -0.11855 -0.07347 0.07534 -0.05117 0.18421 58 1PZ -0.09259 -0.04920 0.02935 0.12705 0.10902 59 20 H 1S 0.07607 -0.10511 -0.07347 0.19326 -0.05191 60 21 H 1S 0.07846 -0.13456 -0.04697 0.19944 -0.07360 61 22 H 1S 0.07267 0.17600 -0.04738 -0.02779 0.23206 62 23 H 1S -0.08411 0.17027 0.07282 0.21239 -0.02500 11 12 13 14 15 O O O O O Eigenvalues -- -0.81068 -0.80304 -0.67434 -0.66839 -0.64896 1 1 C 1S 0.27817 -0.10843 -0.01677 0.07713 0.03678 2 1PX 0.11910 -0.15056 0.16387 -0.01095 -0.07094 3 1PY -0.06400 -0.18171 -0.16434 -0.15702 -0.02580 4 1PZ -0.09527 0.16186 -0.11665 -0.07540 0.02699 5 2 C 1S -0.12057 -0.29399 0.06474 -0.02833 -0.04642 6 1PX -0.02701 -0.16120 0.05357 0.20140 -0.10391 7 1PY -0.16020 0.12866 0.18022 0.07743 0.01479 8 1PZ -0.03481 0.19380 -0.13761 -0.06714 0.08211 9 3 O 1S 0.07234 -0.20173 0.09015 0.10517 -0.02543 10 1PX 0.00125 0.16429 -0.17625 -0.11457 0.11774 11 1PY 0.42330 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1S -0.05476 0.14886 0.11350 -0.23666 -0.01038 32 1PX -0.14851 -0.02797 -0.08573 0.01074 -0.05075 33 1PY 0.01353 -0.07940 -0.18275 0.00912 -0.26458 34 1PZ -0.02339 0.06093 -0.11554 -0.02926 -0.00307 35 11 C 1S -0.08671 0.15419 -0.19546 0.18569 0.04882 36 1PX 0.13040 0.05062 0.00004 -0.09504 -0.07066 37 1PY -0.04223 0.07965 0.07717 0.15517 0.29198 38 1PZ -0.00770 0.04811 -0.04696 -0.08421 0.04007 39 12 C 1S -0.18339 -0.10114 -0.11332 0.19549 0.04644 40 1PX 0.00069 -0.03875 -0.00042 0.19224 0.24412 41 1PY 0.13451 -0.01863 0.00452 -0.11042 -0.17016 42 1PZ -0.01255 0.03884 -0.05359 -0.11024 -0.11331 43 13 C 1S 0.23194 0.05821 0.14615 -0.17611 0.01851 44 1PX 0.04773 -0.02322 0.17928 -0.07919 0.21225 45 1PY 0.07480 0.09350 0.13142 -0.05595 0.18115 46 1PZ -0.01009 0.04443 -0.10633 -0.02115 -0.07974 47 14 H 1S -0.06627 0.10883 -0.03382 0.18447 0.22551 48 15 H 1S -0.02873 0.10628 0.17938 -0.10948 0.17586 49 16 C 1S 0.00686 -0.11655 0.13792 -0.12276 -0.02368 50 1PX 0.01770 0.00030 -0.04485 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0.11273 0.16427 0.08896 49 16 C 1S 0.11667 -0.39663 0.13018 0.09848 0.04760 50 1PX 0.30317 -0.00959 -0.11191 -0.29369 0.08116 51 1PY -0.21526 -0.23326 -0.03997 -0.15611 -0.08548 52 1PZ 0.26406 -0.21584 0.05155 0.05193 -0.12088 53 17 H 1S -0.32836 0.42691 -0.03286 0.11809 0.00222 54 18 H 1S 0.10669 0.37746 -0.16313 -0.24567 0.07259 55 19 C 1S -0.28417 -0.26117 -0.00748 -0.15592 -0.05081 56 1PX -0.27737 0.07476 0.09992 0.29464 -0.07540 57 1PY -0.06652 0.24808 -0.12074 -0.08806 -0.09912 58 1PZ -0.34166 0.00889 -0.03594 -0.07017 0.10808 59 20 H 1S 0.48672 0.18673 -0.07080 -0.06408 0.00069 60 21 H 1S 0.06964 0.29093 0.04312 0.28856 -0.06738 61 22 H 1S 0.09622 -0.02449 0.05068 0.01601 -0.33507 62 23 H 1S -0.06191 -0.03976 -0.02265 -0.00935 0.33158 61 62 V V Eigenvalues -- 0.21350 0.21728 1 1 C 1S -0.06558 0.02464 2 1PX 0.06655 -0.06938 3 1PY -0.13559 0.04544 4 1PZ -0.05885 0.05939 5 2 C 1S 0.06772 0.02282 6 1PX -0.09092 -0.07142 7 1PY -0.11543 -0.02067 8 1PZ 0.07036 0.05814 9 3 O 1S 0.00074 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0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.84161 62 23 H 1S 0.00000 0.84315 Gross orbital populations: 1 1 1 C 1S 1.26454 2 1PX 0.90472 3 1PY 0.93872 4 1PZ 1.08312 5 2 C 1S 1.26216 6 1PX 0.93196 7 1PY 0.93628 8 1PZ 1.01287 9 3 O 1S 1.91744 10 1PX 1.49552 11 1PY 1.17034 12 1PZ 1.68377 13 4 H 1S 0.80492 14 5 H 1S 0.79251 15 6 C 1S 1.27364 16 1PX 0.75732 17 1PY 0.84922 18 1PZ 0.77536 19 7 C 1S 1.27179 20 1PX 0.79600 21 1PY 0.83072 22 1PZ 0.75796 23 8 O 1S 1.92069 24 1PX 1.66681 25 1PY 1.09081 26 1PZ 1.59642 27 9 O 1S 1.92053 28 1PX 1.61243 29 1PY 1.16294 30 1PZ 1.56732 31 10 C 1S 1.27815 32 1PX 0.89760 33 1PY 0.99328 34 1PZ 0.93632 35 11 C 1S 1.27421 36 1PX 0.91490 37 1PY 1.01130 38 1PZ 0.93221 39 12 C 1S 1.28440 40 1PX 0.95253 41 1PY 0.93438 42 1PZ 1.01393 43 13 C 1S 1.28687 44 1PX 0.95550 45 1PY 0.93816 46 1PZ 0.99050 47 14 H 1S 0.87520 48 15 H 1S 0.88617 49 16 C 1S 1.22256 50 1PX 1.04404 51 1PY 0.95076 52 1PZ 0.94295 53 17 H 1S 0.89661 54 18 H 1S 0.89402 55 19 C 1S 1.22325 56 1PX 1.04020 57 1PY 0.95988 58 1PZ 0.93939 59 20 H 1S 0.89944 60 21 H 1S 0.89767 61 22 H 1S 0.84161 62 23 H 1S 0.84315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.143280 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.267059 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.804920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.792506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.655544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.656477 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.274735 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.105337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.132625 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.185252 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.171030 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.886174 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.160315 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.896609 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894019 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.162727 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.899440 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897666 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.841614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.843152 Mulliken atomic charges: 1 1 C -0.191100 2 C -0.143280 3 O -0.267059 4 H 0.195080 5 H 0.207494 6 C 0.344456 7 C 0.343523 8 O -0.274735 9 O -0.263221 10 C -0.105337 11 C -0.132625 12 C -0.185252 13 C -0.171030 14 H 0.124803 15 H 0.113826 16 C -0.160315 17 H 0.103391 18 H 0.105981 19 C -0.162727 20 H 0.100560 21 H 0.102334 22 H 0.158386 23 H 0.156848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016394 2 C 0.051800 3 O -0.267059 4 H 0.000000 5 H 0.000000 6 C 0.344456 7 C 0.343523 8 O -0.274735 9 O -0.263221 10 C 0.008490 11 C -0.007822 12 C -0.026866 13 C -0.014183 14 H 0.000000 15 H 0.000000 16 C 0.049056 17 H 0.000000 18 H 0.000000 19 C 0.040167 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.191100 2 C -0.143280 3 O -0.267059 4 H 0.195080 5 H 0.207494 6 C 0.344456 7 C 0.343523 8 O -0.274735 9 O -0.263221 10 C -0.105337 11 C -0.132625 12 C -0.185252 13 C -0.171030 14 H 0.124803 15 H 0.113826 16 C -0.160315 17 H 0.103391 18 H 0.105981 19 C -0.162727 20 H 0.100560 21 H 0.102334 22 H 0.158386 23 H 0.156848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016394 2 C 0.051800 3 O -0.267059 4 H 0.000000 5 H 0.000000 6 C 0.344456 7 C 0.343523 8 O -0.274735 9 O -0.263221 10 C 0.008490 11 C -0.007822 12 C -0.026866 13 C -0.014183 14 H 0.000000 15 H 0.000000 16 C 0.049056 17 H 0.000000 18 H 0.000000 19 C 0.040167 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3545 Y= -0.5646 Z= -1.2408 Tot= 5.5253 N-N= 4.675815232882D+02 E-N=-7.392500342407D+02 KE=-1.458141328954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.503342 -2.870697 2 O -1.416349 -3.409365 3 O -1.400959 -3.023833 4 O -1.335547 -3.489043 5 O -1.201163 -2.533655 6 O -1.167182 -2.260115 7 O -1.140337 -2.240107 8 O -0.970569 -2.343116 9 O -0.867158 -1.907894 10 O -0.866174 -1.958852 11 O -0.810677 -2.317275 12 O -0.803041 -2.299929 13 O -0.674342 -1.980301 14 O -0.668389 -1.891367 15 O -0.648955 -1.844019 16 O -0.635489 -2.159392 17 O -0.629191 -2.137987 18 O -0.584656 -2.381621 19 O -0.567765 -2.009727 20 O -0.563343 -1.965621 21 O -0.557805 -1.846043 22 O -0.544957 -2.298067 23 O -0.522005 -1.472435 24 O -0.515943 -1.652981 25 O -0.503576 -1.478696 26 O -0.476005 -1.476058 27 O -0.470466 -2.033949 28 O -0.453808 -2.407459 29 O -0.445752 -1.601471 30 O -0.439886 -1.432108 31 O -0.427233 -2.466135 32 O -0.425144 -2.586410 33 O -0.371738 -1.523090 34 O -0.358552 -1.608248 35 V -0.026820 -1.641238 36 V -0.006709 -1.582640 37 V 0.009611 -1.709595 38 V 0.029054 -2.103372 39 V 0.040005 -1.767034 40 V 0.062520 -1.494134 41 V 0.071332 -1.596327 42 V 0.101220 -1.495865 43 V 0.108199 -1.399476 44 V 0.114869 -1.162809 45 V 0.115653 -1.179322 46 V 0.117267 -1.295907 47 V 0.119832 -1.203979 48 V 0.133866 -0.964125 49 V 0.134878 -0.918753 50 V 0.140652 -1.111721 51 V 0.143725 -1.334616 52 V 0.146834 -1.221384 53 V 0.151355 -1.012711 54 V 0.156908 -0.911160 55 V 0.157583 -0.891026 56 V 0.161663 -0.981481 57 V 0.162914 -0.965615 58 V 0.165489 -1.620518 59 V 0.168120 -1.205130 60 V 0.183043 -1.122364 61 V 0.213504 -1.861033 62 V 0.217280 -1.896579 Total kinetic energy from orbitals=-1.458141328954D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.881 3.232 115.865 -0.200 2.393 47.455 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 0.052027185 0.069150913 0.039695545 2 6 0.090658310 0.000174524 0.070433940 3 8 0.027247070 -0.003629464 -0.069950780 4 1 -0.043296515 -0.007112816 -0.027444123 5 1 -0.040630319 -0.030079934 -0.025881355 6 6 -0.035842236 -0.019300938 0.008617636 7 6 -0.010835065 0.004520510 -0.003024440 8 8 0.019651041 -0.088853692 0.008384429 9 8 -0.023531987 0.089640241 -0.018484193 10 6 0.033594321 0.022317932 -0.014935818 11 6 0.039014610 0.003062429 -0.038056772 12 6 -0.092627922 0.135513429 0.049954762 13 6 0.023901001 -0.160808811 0.048203310 14 1 -0.004675618 -0.005478017 0.000613397 15 1 -0.010777830 0.002148882 0.001452230 16 6 -0.011476938 -0.010934865 -0.008729955 17 1 -0.000831434 0.000774794 -0.001490314 18 1 -0.000347249 0.000569159 0.001404003 19 6 -0.014459546 -0.000878676 -0.009136871 20 1 0.000146190 -0.000886127 -0.001104179 21 1 -0.000337519 -0.000935609 0.000773671 22 1 0.003029606 -0.004126695 -0.005531259 23 1 0.000400844 0.005152831 -0.005762866 ------------------------------------------------------------------- Cartesian Forces: Max 0.160808811 RMS 0.041161209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.137046080 RMS 0.021780899 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02753 -0.00955 0.00222 0.00509 0.00715 Eigenvalues --- 0.00907 0.01323 0.01458 0.01855 0.01976 Eigenvalues --- 0.02197 0.02570 0.02631 0.03179 0.03299 Eigenvalues --- 0.03371 0.03604 0.03702 0.03774 0.03808 Eigenvalues --- 0.03873 0.04145 0.04774 0.04941 0.05419 Eigenvalues --- 0.06277 0.06700 0.07120 0.07470 0.07720 Eigenvalues --- 0.08226 0.08989 0.09013 0.09692 0.10483 Eigenvalues --- 0.11417 0.12386 0.13616 0.14237 0.16267 Eigenvalues --- 0.18728 0.21651 0.23931 0.26625 0.28737 Eigenvalues --- 0.29319 0.30473 0.32141 0.32246 0.32327 Eigenvalues --- 0.32368 0.33836 0.34695 0.37068 0.37409 Eigenvalues --- 0.38472 0.38712 0.40523 0.40556 0.41603 Eigenvalues --- 0.46682 0.92147 0.929041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D12 D13 1 0.54560 0.36741 0.27172 -0.23538 -0.21712 D3 D4 A5 D28 D27 1 0.19916 -0.19395 -0.17557 0.16399 0.15913 RFO step: Lambda0=3.870789447D-02 Lambda=-1.57547097D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.02209926 RMS(Int)= 0.00040252 Iteration 2 RMS(Cart)= 0.00043836 RMS(Int)= 0.00022775 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.06597 0.00000 -0.03892 -0.03914 2.83675 R2 2.02201 0.01906 0.00000 0.00303 0.00302 2.02503 R3 2.87645 -0.04753 0.00000 -0.02676 -0.02672 2.84973 R4 3.64585 -0.02999 0.00000 0.15303 0.15272 3.79857 R5 2.02201 0.01836 0.00000 0.00835 0.00836 2.03036 R6 2.87590 -0.03222 0.00000 -0.00614 -0.00614 2.86976 R7 3.48511 -0.02184 0.00000 -0.00547 -0.00543 3.47968 R8 2.87612 -0.08433 0.00000 -0.06617 -0.06624 2.80988 R9 2.87623 -0.08399 0.00000 -0.03875 -0.03880 2.83742 R10 3.62135 0.00540 0.00000 0.01777 0.01776 3.63911 R11 3.37972 0.00291 0.00000 0.03059 0.03067 3.41038 R12 2.37803 -0.08772 0.00000 -0.01714 -0.01714 2.36089 R13 2.37803 -0.09140 0.00000 -0.01810 -0.01810 2.35993 R14 2.88417 -0.04636 0.00000 -0.03812 -0.03801 2.84616 R15 2.11840 -0.00568 0.00000 -0.00666 -0.00666 2.11175 R16 2.88414 -0.02342 0.00000 -0.01580 -0.01558 2.86855 R17 2.88416 -0.04538 0.00000 -0.02326 -0.02319 2.86097 R18 2.11842 -0.00356 0.00000 -0.00072 -0.00072 2.11770 R19 2.88415 -0.01787 0.00000 -0.00515 -0.00530 2.87885 R20 2.87795 -0.13705 0.00000 -0.06845 -0.06819 2.80976 R21 2.02201 0.00733 0.00000 0.00708 0.00708 2.02909 R22 2.02201 0.00766 0.00000 0.00702 0.00702 2.02903 R23 2.11617 -0.00015 0.00000 0.00078 0.00078 2.11694 R24 2.11615 0.00144 0.00000 0.00069 0.00069 2.11683 R25 2.87796 -0.02175 0.00000 -0.00253 -0.00245 2.87551 R26 2.11616 0.00014 0.00000 0.00154 0.00154 2.11770 R27 2.11615 0.00119 0.00000 0.00101 0.00101 2.11716 A1 2.19952 -0.00012 0.00000 0.00000 -0.00154 2.19798 A2 1.88415 -0.00696 0.00000 -0.00207 -0.00234 1.88181 A3 1.81574 0.00196 0.00000 -0.01122 -0.01143 1.80431 A4 2.19952 0.00708 0.00000 0.00207 0.00102 2.20054 A5 1.15478 0.01249 0.00000 -0.04911 -0.04902 1.10576 A6 1.80578 0.00227 0.00000 -0.00311 -0.00295 1.80283 A7 2.19964 -0.00455 0.00000 0.00282 0.00261 2.20224 A8 1.88391 -0.00931 0.00000 -0.00833 -0.00846 1.87545 A9 1.86876 -0.00284 0.00000 0.00770 0.00760 1.87636 A10 2.19964 0.01386 0.00000 0.00551 0.00523 2.20487 A11 1.34755 0.00916 0.00000 0.01026 0.01021 1.35776 A12 1.53767 0.01783 0.00000 0.01553 0.01565 1.55332 A13 1.88424 0.00009 0.00000 0.00221 0.00207 1.88631 A14 1.88345 0.00639 0.00000 0.00649 0.00647 1.88992 A15 2.20278 0.02725 0.00000 0.01649 0.01650 2.21928 A16 2.19695 -0.03364 0.00000 -0.02298 -0.02298 2.17398 A17 1.88449 0.01078 0.00000 0.00365 0.00367 1.88816 A18 2.20237 0.02316 0.00000 0.02750 0.02749 2.22985 A19 2.19632 -0.03394 0.00000 -0.03115 -0.03117 2.16516 A20 1.96451 -0.02094 0.00000 -0.02898 -0.02899 1.93553 A21 1.87014 -0.00273 0.00000 -0.00755 -0.00722 1.86292 A22 1.88978 0.01272 0.00000 -0.02804 -0.02783 1.86194 A23 1.91767 0.01355 0.00000 0.02665 0.02616 1.94384 A24 1.90352 0.00341 0.00000 0.02241 0.02161 1.92514 A25 1.91767 -0.00614 0.00000 0.01505 0.01428 1.93195 A26 1.87694 -0.01396 0.00000 -0.00251 -0.00216 1.87478 A27 1.83823 -0.00197 0.00000 -0.00939 -0.00961 1.82862 A28 2.00777 0.00762 0.00000 0.00080 0.00090 2.00867 A29 1.91768 0.01273 0.00000 0.00777 0.00785 1.92554 A30 1.90358 0.00158 0.00000 0.00529 0.00481 1.90839 A31 1.91763 -0.00552 0.00000 -0.00187 -0.00174 1.91589 A32 1.91766 0.01808 0.00000 0.01413 0.01429 1.93195 A33 2.18276 -0.00990 0.00000 -0.00672 -0.00680 2.17596 A34 2.18276 -0.00818 0.00000 -0.00741 -0.00750 2.17526 A35 1.91767 0.01233 0.00000 0.01689 0.01701 1.93467 A36 2.18276 -0.00654 0.00000 -0.01014 -0.01021 2.17255 A37 2.18276 -0.00578 0.00000 -0.00675 -0.00681 2.17595 A38 1.91065 0.00089 0.00000 -0.00203 -0.00195 1.90870 A39 1.91069 0.00233 0.00000 -0.00033 -0.00030 1.91040 A40 1.91766 -0.00691 0.00000 0.00338 0.00316 1.92082 A41 1.87565 -0.00107 0.00000 -0.00030 -0.00033 1.87532 A42 1.92434 -0.00024 0.00000 -0.00489 -0.00490 1.91944 A43 1.92436 0.00518 0.00000 0.00405 0.00419 1.92855 A44 1.91767 -0.01152 0.00000 -0.00174 -0.00157 1.91610 A45 1.91068 0.00220 0.00000 -0.00315 -0.00323 1.90746 A46 1.91069 0.00366 0.00000 0.00362 0.00358 1.91427 A47 1.92436 0.00069 0.00000 -0.00063 -0.00069 1.92368 A48 1.92433 0.00698 0.00000 0.00290 0.00285 1.92718 A49 1.87561 -0.00171 0.00000 -0.00098 -0.00094 1.87466 D1 0.07160 -0.00190 0.00000 0.08209 0.08208 0.15368 D2 -3.06999 -0.02588 0.00000 0.04590 0.04598 -3.02401 D3 -1.43614 -0.01027 0.00000 0.06292 0.06300 -1.37315 D4 -3.06999 0.01561 0.00000 0.00458 0.00466 -3.06533 D5 0.07160 -0.00837 0.00000 -0.03160 -0.03143 0.04017 D6 1.70545 0.00724 0.00000 -0.01458 -0.01442 1.69103 D7 1.30263 0.01487 0.00000 0.01370 0.01369 1.31632 D8 -1.83897 -0.00910 0.00000 -0.02248 -0.02240 -1.86136 D9 -0.20512 0.00650 0.00000 -0.00547 -0.00538 -0.21050 D10 -0.02374 0.00201 0.00000 0.02866 0.02880 0.00505 D11 3.11782 -0.00278 0.00000 0.02442 0.02447 -3.14090 D12 3.11785 0.01952 0.00000 -0.04884 -0.04876 3.06909 D13 -0.02378 0.01473 0.00000 -0.05308 -0.05310 -0.07687 D14 1.89365 0.00258 0.00000 0.01404 0.01396 1.90761 D15 -1.24798 -0.00221 0.00000 0.00979 0.00963 -1.23835 D16 -0.88429 0.00479 0.00000 0.01837 0.01808 -0.86621 D17 -2.99430 0.00252 0.00000 0.00795 0.00788 -2.98642 D18 1.22130 0.00450 0.00000 0.00917 0.00936 1.23066 D19 1.27162 0.00404 0.00000 0.02211 0.02202 1.29364 D20 -0.83839 0.00177 0.00000 0.01169 0.01182 -0.82657 D21 -2.90597 0.00375 0.00000 0.01291 0.01329 -2.89268 D22 -2.85199 0.01084 0.00000 0.02589 0.02581 -2.82618 D23 1.32119 0.00857 0.00000 0.01546 0.01561 1.33680 D24 -0.74640 0.01055 0.00000 0.01668 0.01708 -0.72931 D25 -0.09210 0.00996 0.00000 0.02096 0.02100 -0.07110 D26 3.04937 0.00714 0.00000 0.01585 0.01577 3.06514 D27 3.04950 -0.01402 0.00000 -0.01522 -0.01516 3.03433 D28 -0.09223 -0.01683 0.00000 -0.02034 -0.02039 -0.11262 D29 -1.96551 0.00770 0.00000 0.00830 0.00852 -1.95699 D30 1.17595 0.00489 0.00000 0.00319 0.00329 1.17924 D31 1.25198 -0.01192 0.00000 0.00252 0.00233 1.25431 D32 -2.98658 -0.00483 0.00000 0.00562 0.00560 -2.98098 D33 -0.87245 -0.00858 0.00000 -0.00294 -0.00283 -0.87528 D34 -0.91472 -0.00933 0.00000 -0.00215 -0.00228 -0.91700 D35 1.12991 -0.00224 0.00000 0.00094 0.00099 1.13090 D36 -3.03915 -0.00599 0.00000 -0.00761 -0.00745 -3.04659 D37 3.14031 -0.01630 0.00000 -0.00085 -0.00098 3.13933 D38 -1.09825 -0.00920 0.00000 0.00225 0.00228 -1.09596 D39 1.01588 -0.01296 0.00000 -0.00631 -0.00615 1.00973 D40 0.07741 -0.00854 0.00000 -0.00304 -0.00304 0.07438 D41 -3.06405 -0.00575 0.00000 0.00205 0.00202 -3.06203 D42 -0.03317 0.00373 0.00000 -0.01619 -0.01625 -0.04942 D43 3.10845 0.00849 0.00000 -0.01197 -0.01211 3.09634 D44 1.05848 0.00379 0.00000 -0.01440 -0.01423 1.04425 D45 -2.08311 0.00420 0.00000 -0.00911 -0.00899 -2.09210 D46 3.14104 -0.00401 0.00000 -0.02460 -0.02482 3.11622 D47 -0.00055 -0.00360 0.00000 -0.01930 -0.01957 -0.02013 D48 -1.03920 -0.00111 0.00000 0.02420 0.02464 -1.01455 D49 2.10240 -0.00070 0.00000 0.02949 0.02988 2.13228 D50 -1.10491 -0.00017 0.00000 0.00682 0.00694 -1.09797 D51 3.06257 0.00486 0.00000 0.01071 0.01082 3.07338 D52 1.01076 0.00351 0.00000 0.01162 0.01176 1.02252 D53 1.03819 -0.01577 0.00000 -0.03235 -0.03263 1.00557 D54 -1.07751 -0.01074 0.00000 -0.02846 -0.02875 -1.10626 D55 -3.12932 -0.01209 0.00000 -0.02755 -0.02781 3.12606 D56 3.14114 -0.00078 0.00000 0.02357 0.02373 -3.11831 D57 1.02544 0.00426 0.00000 0.02746 0.02760 1.05305 D58 -1.02637 0.00291 0.00000 0.02837 0.02855 -0.99782 D59 -1.15004 -0.00160 0.00000 -0.01681 -0.01705 -1.16709 D60 1.99156 -0.00255 0.00000 -0.02203 -0.02206 1.96949 D61 3.14103 0.00176 0.00000 -0.00834 -0.00853 3.13250 D62 -0.00056 0.00081 0.00000 -0.01356 -0.01354 -0.01410 D63 1.03808 -0.00026 0.00000 -0.01411 -0.01431 1.02378 D64 -2.10351 -0.00122 0.00000 -0.01933 -0.01931 -2.12282 D65 -3.09669 -0.00248 0.00000 0.02005 0.02016 -3.07654 D66 -1.04485 -0.00189 0.00000 0.01831 0.01845 -1.02640 D67 1.07085 0.00163 0.00000 0.02526 0.02546 1.09631 D68 1.07656 0.00926 0.00000 0.01879 0.01872 1.09528 D69 3.12840 0.00985 0.00000 0.01705 0.01702 -3.13777 D70 -1.03909 0.01337 0.00000 0.02400 0.02403 -1.01506 D71 -1.02642 -0.00396 0.00000 0.00711 0.00712 -1.01930 D72 1.02542 -0.00338 0.00000 0.00537 0.00542 1.03084 D73 3.14112 0.00014 0.00000 0.01231 0.01243 -3.12964 D74 0.00090 -0.00138 0.00000 -0.01073 -0.01056 -0.00966 D75 -3.14069 -0.00042 0.00000 -0.00551 -0.00554 3.13696 D76 -3.14069 -0.00178 0.00000 -0.01602 -0.01580 3.12670 D77 0.00090 -0.00083 0.00000 -0.01081 -0.01078 -0.00988 D78 0.00078 0.00044 0.00000 0.00940 0.00941 0.01019 D79 2.10825 -0.00381 0.00000 0.00396 0.00396 2.11221 D80 -2.10668 -0.00116 0.00000 0.00416 0.00413 -2.10255 D81 -2.10662 0.00394 0.00000 0.01288 0.01293 -2.09369 D82 0.00085 -0.00031 0.00000 0.00744 0.00748 0.00833 D83 2.06910 0.00234 0.00000 0.00764 0.00766 2.07676 D84 2.10826 0.00220 0.00000 0.01377 0.01379 2.12205 D85 -2.06745 -0.00205 0.00000 0.00832 0.00834 -2.05911 D86 0.00080 0.00060 0.00000 0.00853 0.00852 0.00932 Item Value Threshold Converged? Maximum Force 0.137046 0.000450 NO RMS Force 0.021781 0.000300 NO Maximum Displacement 0.116304 0.001800 NO RMS Displacement 0.022273 0.001200 NO Predicted change in Energy=-2.813105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.520617 8.710438 -1.782713 2 6 0 -8.937169 10.135675 -2.003207 3 8 0 -9.370547 9.582037 0.329100 4 1 0 -8.937422 10.658403 -2.941897 5 1 0 -8.047627 8.074691 -2.504122 6 6 0 -9.406043 10.685098 -0.667363 7 6 0 -8.785360 8.370574 -0.337547 8 8 0 -9.760598 11.856332 -0.415725 9 8 0 -8.575511 7.285360 0.243685 10 6 0 -6.514435 8.792077 -1.878332 11 6 0 -7.427685 11.181384 -1.866896 12 6 0 -6.065050 9.536049 -3.108358 13 6 0 -6.587874 10.927936 -3.100818 14 1 0 -7.809211 12.235074 -1.865402 15 1 0 -6.149327 7.735938 -1.885057 16 6 0 -6.583014 10.937365 -0.622790 17 1 0 -5.732334 11.665977 -0.602696 18 1 0 -7.203767 11.120502 0.291501 19 6 0 -6.047534 9.513050 -0.626755 20 1 0 -4.927242 9.520394 -0.599930 21 1 0 -6.400975 8.960052 0.281245 22 1 0 -5.455145 9.117487 -3.886659 23 1 0 -6.400376 11.655023 -3.868318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501144 0.000000 3 O 2.437585 2.435978 0.000000 4 H 2.304778 1.074423 3.470675 0.000000 5 H 1.071599 2.299969 3.471218 2.767481 0.000000 6 C 2.434598 1.518614 1.486924 2.322461 3.468891 7 C 1.508013 2.431677 1.501500 3.469860 2.307779 8 O 3.647308 2.481692 2.424731 2.914481 4.647201 9 O 2.477933 3.647412 2.431893 4.653637 2.907257 10 C 2.010118 2.773173 3.695154 3.238087 1.804698 11 C 2.703176 1.841366 3.339914 1.925732 3.231397 12 C 2.910117 3.135280 4.769124 3.088351 2.535998 13 C 3.223382 2.711386 4.617256 2.370291 3.260052 14 H 3.596665 2.387207 3.780505 2.217565 4.215874 15 H 2.565763 3.680321 4.322827 4.175067 2.025225 16 C 3.171582 2.844346 3.242430 3.316522 3.725508 17 H 4.231096 3.817620 4.295072 4.093856 4.676894 18 H 3.441638 3.039778 2.657672 3.697832 4.219547 19 C 2.845447 3.260716 3.458444 3.875974 3.097379 20 H 3.868766 4.292700 4.539808 4.781362 3.931006 21 H 2.969026 3.610137 3.034388 4.439212 3.354638 22 H 3.740240 4.087614 5.772244 3.923424 3.117659 23 H 4.185183 3.496052 5.544142 2.878908 4.170521 6 7 8 9 10 6 C 0.000000 7 C 2.418894 0.000000 8 O 1.249327 3.620457 0.000000 9 O 3.616353 1.248822 4.767917 0.000000 10 C 3.662154 2.776470 4.697494 3.319817 0.000000 11 C 2.366237 3.476038 2.829123 4.577233 2.557917 12 C 4.294299 4.054111 5.127481 4.754388 1.506123 13 C 3.731320 4.359440 4.258852 5.329612 2.462064 14 H 2.527369 4.268673 2.460269 5.434624 3.678429 15 H 4.559224 3.121894 5.672553 3.258977 1.117488 16 C 2.834629 3.394129 3.314275 4.249467 2.486634 17 H 3.802952 4.500106 4.037092 5.290541 3.240097 18 H 2.441109 3.234075 2.752998 4.073363 3.256519 19 C 3.557376 2.980702 4.395719 3.480077 1.517973 20 H 4.628254 4.034353 5.371393 4.360841 2.164241 21 H 3.592502 2.532919 4.490130 2.744925 2.169069 22 H 5.332060 4.923861 6.171352 5.491185 2.293766 23 H 4.496766 5.379787 4.822035 6.382299 3.488483 11 12 13 14 15 11 C 0.000000 12 C 2.470856 0.000000 13 C 1.513962 1.486859 0.000000 14 H 1.120637 3.445544 2.174058 0.000000 15 H 3.675000 2.178065 3.443726 4.795605 0.000000 16 C 1.523422 2.900003 2.478051 2.175245 3.468507 17 H 2.169619 3.305394 2.741763 2.496340 4.154942 18 H 2.170835 3.919976 3.453149 2.502212 4.159871 19 C 2.495216 2.481771 2.900837 3.470903 2.179866 20 H 3.258267 2.754462 3.315617 4.156519 2.515816 21 H 3.256218 3.454566 3.917378 4.161368 2.500930 22 H 3.497145 1.073746 2.275598 4.398461 2.529224 23 H 2.298997 2.275968 1.073717 2.516536 4.399497 16 17 18 19 20 16 C 0.000000 17 H 1.120239 0.000000 18 H 1.120180 1.806170 0.000000 19 C 1.521653 2.176011 2.182653 0.000000 20 H 2.179428 2.291660 2.921911 1.120637 0.000000 21 H 2.181784 2.924117 2.304804 1.120353 1.806195 22 H 3.903445 4.166059 4.952451 3.336820 3.353149 23 H 3.328940 3.333270 4.270275 3.901317 4.172424 21 22 23 21 H 0.000000 22 H 4.276775 0.000000 23 H 4.947903 2.707930 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 -0.383104 -0.771901 -1.134771 2 6 0 -0.282664 0.725786 -1.151502 3 8 0 -2.141300 0.116965 0.300669 4 1 0 0.391442 1.309592 -1.750782 5 1 0 0.289904 -1.452752 -1.616253 6 6 0 -1.342307 1.263996 -0.206159 7 6 0 -1.531211 -1.147372 -0.232011 8 8 0 -1.531521 2.456415 0.115018 9 8 0 -1.940787 -2.293431 0.047904 10 6 0 1.234925 -1.334877 -0.083290 11 6 0 1.006966 1.208179 0.071110 12 6 0 2.476171 -0.659864 -0.604893 13 6 0 2.349912 0.818531 -0.509195 14 1 0 0.924914 2.323154 0.148085 15 1 0 1.307023 -2.446334 -0.174101 16 6 0 0.853659 0.583584 1.452121 17 1 0 1.642899 0.992082 2.134151 18 1 0 -0.141188 0.867424 1.881677 19 6 0 0.980952 -0.929775 1.357415 20 1 0 1.828162 -1.287988 1.997530 21 1 0 0.047202 -1.424620 1.729476 22 1 0 3.332790 -1.175055 -0.996956 23 1 0 3.105920 1.517179 -0.814498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1690523 0.9105451 0.6618613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6030669715 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.540145499937E-01 A.U. after 14 cycles Convg = 0.5772D-08 -V/T = 1.0004 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 0.046970929 0.059186367 0.032980580 2 6 0.085980493 0.006946648 0.059286382 3 8 0.024046537 -0.003544453 -0.057065746 4 1 -0.042708264 -0.007604296 -0.024097698 5 1 -0.036204369 -0.028281685 -0.023487044 6 6 -0.032795456 -0.021335893 0.006628114 7 6 -0.011954073 0.007440899 -0.002531279 8 8 0.015352776 -0.070283793 0.007562087 9 8 -0.018994819 0.070769907 -0.014776639 10 6 0.034236348 0.016369685 -0.013190438 11 6 0.032873018 0.006031471 -0.032902364 12 6 -0.080018138 0.114915429 0.043305718 13 6 0.022254596 -0.136673186 0.039968626 14 1 -0.004584441 -0.004778757 0.000591812 15 1 -0.010750434 0.001090246 0.001125380 16 6 -0.010555695 -0.009449691 -0.006287421 17 1 -0.000941942 0.001053563 -0.001303124 18 1 -0.000132825 0.000234931 0.001342997 19 6 -0.013776802 -0.000934335 -0.006663953 20 1 0.000229745 -0.000896450 -0.000835657 21 1 -0.000348659 -0.000755853 0.000665627 22 1 0.002348962 -0.004393579 -0.005095428 23 1 -0.000527486 0.004892825 -0.005220532 ------------------------------------------------------------------- Cartesian Forces: Max 0.136673186 RMS 0.035333272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113604529 RMS 0.018058678 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02998 -0.01027 0.00222 0.00510 0.00715 Eigenvalues --- 0.00907 0.01319 0.01458 0.01856 0.01975 Eigenvalues --- 0.02182 0.02569 0.02635 0.03190 0.03304 Eigenvalues --- 0.03370 0.03603 0.03701 0.03777 0.03807 Eigenvalues --- 0.03871 0.04149 0.04773 0.04937 0.05417 Eigenvalues --- 0.06273 0.06701 0.07121 0.07470 0.07723 Eigenvalues --- 0.08258 0.08997 0.09012 0.09692 0.10495 Eigenvalues --- 0.11534 0.12386 0.13608 0.14266 0.16307 Eigenvalues --- 0.18816 0.21648 0.24291 0.26626 0.28832 Eigenvalues --- 0.29318 0.30468 0.32144 0.32247 0.32334 Eigenvalues --- 0.32408 0.33841 0.34825 0.37084 0.37407 Eigenvalues --- 0.38455 0.38681 0.40531 0.40559 0.41654 Eigenvalues --- 0.46932 0.92150 0.930251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D12 D13 1 0.56537 0.33386 0.27243 -0.24018 -0.22269 D3 A5 D4 D28 D7 1 0.21289 -0.18613 -0.17170 0.14109 -0.13790 RFO step: Lambda0=3.482470958D-02 Lambda=-1.21562482D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.02177962 RMS(Int)= 0.00041472 Iteration 2 RMS(Cart)= 0.00045068 RMS(Int)= 0.00024323 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83675 -0.05247 0.00000 -0.03176 -0.03200 2.80475 R2 2.02503 0.01632 0.00000 0.00315 0.00315 2.02818 R3 2.84973 -0.03778 0.00000 -0.02246 -0.02243 2.82730 R4 3.79857 -0.02556 0.00000 0.15007 0.14975 3.94832 R5 2.03036 0.01538 0.00000 0.00824 0.00825 2.03861 R6 2.86976 -0.02546 0.00000 -0.00445 -0.00442 2.86534 R7 3.47968 -0.01990 0.00000 -0.01843 -0.01844 3.46124 R8 2.80988 -0.07019 0.00000 -0.05093 -0.05101 2.75887 R9 2.83742 -0.07070 0.00000 -0.03755 -0.03762 2.79980 R10 3.63911 0.00559 0.00000 0.02075 0.02074 3.65984 R11 3.41038 0.00305 0.00000 0.03178 0.03190 3.44228 R12 2.36089 -0.06872 0.00000 -0.01421 -0.01421 2.34668 R13 2.35993 -0.07157 0.00000 -0.01385 -0.01385 2.34608 R14 2.84616 -0.03751 0.00000 -0.03555 -0.03539 2.81077 R15 2.11175 -0.00455 0.00000 -0.00633 -0.00633 2.10542 R16 2.86855 -0.01881 0.00000 -0.01431 -0.01406 2.85449 R17 2.86097 -0.03705 0.00000 -0.02143 -0.02138 2.83959 R18 2.11770 -0.00293 0.00000 -0.00039 -0.00039 2.11731 R19 2.87885 -0.01395 0.00000 -0.00395 -0.00412 2.87473 R20 2.80976 -0.11360 0.00000 -0.05619 -0.05591 2.75385 R21 2.02909 0.00674 0.00000 0.00713 0.00713 2.03621 R22 2.02903 0.00695 0.00000 0.00695 0.00695 2.03598 R23 2.11694 -0.00005 0.00000 0.00079 0.00079 2.11773 R24 2.11683 0.00121 0.00000 0.00061 0.00061 2.11744 R25 2.87551 -0.01669 0.00000 -0.00093 -0.00083 2.87468 R26 2.11770 0.00020 0.00000 0.00158 0.00158 2.11928 R27 2.11716 0.00102 0.00000 0.00098 0.00098 2.11814 A1 2.19798 0.00090 0.00000 -0.00189 -0.00334 2.19464 A2 1.88181 -0.00626 0.00000 -0.00216 -0.00236 1.87945 A3 1.80431 0.00146 0.00000 -0.01072 -0.01093 1.79338 A4 2.20054 0.00653 0.00000 -0.00136 -0.00226 2.19828 A5 1.10576 0.01150 0.00000 -0.04747 -0.04746 1.05830 A6 1.80283 0.00217 0.00000 -0.00164 -0.00148 1.80134 A7 2.20224 -0.00397 0.00000 0.00211 0.00170 2.20394 A8 1.87545 -0.00852 0.00000 -0.00769 -0.00794 1.86752 A9 1.87636 -0.00180 0.00000 0.00887 0.00872 1.88508 A10 2.20487 0.01170 0.00000 0.00382 0.00323 2.20810 A11 1.35776 0.00885 0.00000 0.01753 0.01751 1.37528 A12 1.55332 0.01580 0.00000 0.01931 0.01945 1.57277 A13 1.88631 0.00099 0.00000 0.00159 0.00143 1.88774 A14 1.88992 0.00545 0.00000 0.00476 0.00476 1.89467 A15 2.21928 0.02390 0.00000 0.01765 0.01765 2.23692 A16 2.17398 -0.02936 0.00000 -0.02244 -0.02245 2.15153 A17 1.88816 0.00909 0.00000 0.00472 0.00471 1.89288 A18 2.22985 0.02092 0.00000 0.02612 0.02612 2.25598 A19 2.16516 -0.03003 0.00000 -0.03087 -0.03087 2.13429 A20 1.93553 -0.01868 0.00000 -0.03070 -0.03066 1.90487 A21 1.86292 -0.00235 0.00000 -0.00675 -0.00641 1.85651 A22 1.86194 0.00973 0.00000 -0.03183 -0.03158 1.83036 A23 1.94384 0.01203 0.00000 0.02669 0.02611 1.96994 A24 1.92514 0.00330 0.00000 0.02241 0.02141 1.94655 A25 1.93195 -0.00460 0.00000 0.01638 0.01552 1.94746 A26 1.87478 -0.01198 0.00000 -0.00114 -0.00075 1.87403 A27 1.82862 -0.00191 0.00000 -0.00898 -0.00921 1.81941 A28 2.00867 0.00564 0.00000 -0.00147 -0.00136 2.00731 A29 1.92554 0.01143 0.00000 0.00755 0.00765 1.93319 A30 1.90839 0.00152 0.00000 0.00545 0.00491 1.91330 A31 1.91589 -0.00426 0.00000 -0.00142 -0.00128 1.91461 A32 1.93195 0.01602 0.00000 0.01431 0.01450 1.94646 A33 2.17596 -0.00941 0.00000 -0.00723 -0.00734 2.16862 A34 2.17526 -0.00661 0.00000 -0.00711 -0.00721 2.16805 A35 1.93467 0.01089 0.00000 0.01658 0.01667 1.95134 A36 2.17255 -0.00643 0.00000 -0.01035 -0.01041 2.16215 A37 2.17595 -0.00447 0.00000 -0.00625 -0.00631 2.16964 A38 1.90870 0.00043 0.00000 -0.00272 -0.00265 1.90605 A39 1.91040 0.00194 0.00000 -0.00031 -0.00026 1.91013 A40 1.92082 -0.00533 0.00000 0.00485 0.00462 1.92544 A41 1.87532 -0.00086 0.00000 -0.00026 -0.00030 1.87502 A42 1.91944 -0.00035 0.00000 -0.00491 -0.00492 1.91452 A43 1.92855 0.00428 0.00000 0.00317 0.00330 1.93185 A44 1.91610 -0.00962 0.00000 0.00004 0.00025 1.91635 A45 1.90746 0.00166 0.00000 -0.00369 -0.00375 1.90371 A46 1.91427 0.00322 0.00000 0.00330 0.00322 1.91749 A47 1.92368 0.00050 0.00000 -0.00094 -0.00103 1.92265 A48 1.92718 0.00593 0.00000 0.00212 0.00208 1.92926 A49 1.87466 -0.00145 0.00000 -0.00089 -0.00085 1.87382 D1 0.15368 -0.00092 0.00000 0.09011 0.09010 0.24378 D2 -3.02401 -0.02365 0.00000 0.03917 0.03928 -2.98473 D3 -1.37315 -0.00975 0.00000 0.06086 0.06095 -1.31220 D4 -3.06533 0.01501 0.00000 0.01704 0.01712 -3.04822 D5 0.04017 -0.00772 0.00000 -0.03389 -0.03370 0.00647 D6 1.69103 0.00618 0.00000 -0.01220 -0.01203 1.67900 D7 1.31632 0.01425 0.00000 0.02416 0.02415 1.34047 D8 -1.86136 -0.00848 0.00000 -0.02678 -0.02666 -1.88803 D9 -0.21050 0.00542 0.00000 -0.00509 -0.00500 -0.21550 D10 0.00505 0.00223 0.00000 0.02932 0.02947 0.03452 D11 -3.14090 -0.00239 0.00000 0.02412 0.02415 -3.11675 D12 3.06909 0.01787 0.00000 -0.04391 -0.04377 3.02532 D13 -0.07687 0.01325 0.00000 -0.04911 -0.04909 -0.12596 D14 1.90761 0.00251 0.00000 0.01595 0.01589 1.92349 D15 -1.23835 -0.00211 0.00000 0.01075 0.01057 -1.22778 D16 -0.86621 0.00425 0.00000 0.01750 0.01715 -0.84906 D17 -2.98642 0.00201 0.00000 0.00718 0.00712 -2.97929 D18 1.23066 0.00363 0.00000 0.00762 0.00786 1.23852 D19 1.29364 0.00404 0.00000 0.02248 0.02234 1.31598 D20 -0.82657 0.00180 0.00000 0.01217 0.01231 -0.81426 D21 -2.89268 0.00341 0.00000 0.01261 0.01305 -2.87963 D22 -2.82618 0.00978 0.00000 0.02421 0.02404 -2.80214 D23 1.33680 0.00753 0.00000 0.01389 0.01401 1.35080 D24 -0.72931 0.00915 0.00000 0.01433 0.01475 -0.71457 D25 -0.07110 0.00967 0.00000 0.02528 0.02529 -0.04580 D26 3.06514 0.00695 0.00000 0.01938 0.01927 3.08440 D27 3.03433 -0.01353 0.00000 -0.02580 -0.02572 3.00861 D28 -0.11262 -0.01624 0.00000 -0.03171 -0.03175 -0.14437 D29 -1.95699 0.00714 0.00000 0.01032 0.01058 -1.94642 D30 1.17924 0.00442 0.00000 0.00442 0.00455 1.18379 D31 1.25431 -0.01079 0.00000 0.00217 0.00197 1.25628 D32 -2.98098 -0.00414 0.00000 0.00589 0.00588 -2.97510 D33 -0.87528 -0.00751 0.00000 -0.00303 -0.00289 -0.87817 D34 -0.91700 -0.00877 0.00000 -0.00374 -0.00386 -0.92085 D35 1.13090 -0.00213 0.00000 -0.00002 0.00005 1.13095 D36 -3.04659 -0.00549 0.00000 -0.00894 -0.00872 -3.05531 D37 3.13933 -0.01475 0.00000 0.00113 0.00094 3.14026 D38 -1.09596 -0.00810 0.00000 0.00485 0.00485 -1.09112 D39 1.00973 -0.01147 0.00000 -0.00407 -0.00392 1.00581 D40 0.07438 -0.00814 0.00000 -0.00702 -0.00701 0.06737 D41 -3.06203 -0.00571 0.00000 -0.00146 -0.00149 -3.06352 D42 -0.04942 0.00346 0.00000 -0.01399 -0.01403 -0.06345 D43 3.09634 0.00771 0.00000 -0.00920 -0.00933 3.08701 D44 1.04425 0.00317 0.00000 -0.01617 -0.01596 1.02829 D45 -2.09210 0.00345 0.00000 -0.00979 -0.00963 -2.10173 D46 3.11622 -0.00420 0.00000 -0.02741 -0.02764 3.08858 D47 -0.02013 -0.00393 0.00000 -0.02103 -0.02131 -0.04144 D48 -1.01455 0.00067 0.00000 0.02822 0.02868 -0.98587 D49 2.13228 0.00094 0.00000 0.03460 0.03502 2.16730 D50 -1.09797 0.00013 0.00000 0.00857 0.00864 -1.08933 D51 3.07338 0.00448 0.00000 0.01203 0.01210 3.08549 D52 1.02252 0.00340 0.00000 0.01334 0.01346 1.03598 D53 1.00557 -0.01465 0.00000 -0.03510 -0.03542 0.97015 D54 -1.10626 -0.01031 0.00000 -0.03164 -0.03195 -1.13822 D55 3.12606 -0.01139 0.00000 -0.03032 -0.03060 3.09546 D56 -3.11831 -0.00020 0.00000 0.02609 0.02624 -3.09207 D57 1.05305 0.00415 0.00000 0.02955 0.02971 1.08275 D58 -0.99782 0.00306 0.00000 0.03086 0.03106 -0.96676 D59 -1.16709 -0.00158 0.00000 -0.01781 -0.01806 -1.18515 D60 1.96949 -0.00235 0.00000 -0.02359 -0.02361 1.94589 D61 3.13250 0.00140 0.00000 -0.01041 -0.01062 3.12188 D62 -0.01410 0.00062 0.00000 -0.01619 -0.01617 -0.03027 D63 1.02378 -0.00149 0.00000 -0.01690 -0.01710 1.00668 D64 -2.12282 -0.00227 0.00000 -0.02268 -0.02265 -2.14547 D65 -3.07654 -0.00176 0.00000 0.02185 0.02195 -3.05459 D66 -1.02640 -0.00142 0.00000 0.01977 0.01990 -1.00650 D67 1.09631 0.00174 0.00000 0.02660 0.02682 1.12313 D68 1.09528 0.00880 0.00000 0.02022 0.02015 1.11543 D69 -3.13777 0.00914 0.00000 0.01815 0.01811 -3.11966 D70 -1.01506 0.01231 0.00000 0.02498 0.02502 -0.99004 D71 -1.01930 -0.00359 0.00000 0.00835 0.00836 -1.01094 D72 1.03084 -0.00325 0.00000 0.00627 0.00632 1.03715 D73 -3.12964 -0.00008 0.00000 0.01310 0.01323 -3.11640 D74 -0.00966 -0.00141 0.00000 -0.01094 -0.01072 -0.02038 D75 3.13696 -0.00062 0.00000 -0.00513 -0.00513 3.13183 D76 3.12670 -0.00169 0.00000 -0.01731 -0.01705 3.10965 D77 -0.00988 -0.00091 0.00000 -0.01150 -0.01146 -0.02134 D78 0.01019 0.00049 0.00000 0.00992 0.00988 0.02007 D79 2.11221 -0.00327 0.00000 0.00478 0.00475 2.11696 D80 -2.10255 -0.00107 0.00000 0.00442 0.00435 -2.09819 D81 -2.09369 0.00358 0.00000 0.01334 0.01338 -2.08032 D82 0.00833 -0.00019 0.00000 0.00820 0.00824 0.01658 D83 2.07676 0.00201 0.00000 0.00784 0.00785 2.08461 D84 2.12205 0.00221 0.00000 0.01477 0.01477 2.13683 D85 -2.05911 -0.00156 0.00000 0.00962 0.00964 -2.04947 D86 0.00932 0.00064 0.00000 0.00927 0.00925 0.01857 Item Value Threshold Converged? Maximum Force 0.113605 0.000450 NO RMS Force 0.018059 0.000300 NO Maximum Displacement 0.111058 0.001800 NO RMS Displacement 0.021948 0.001200 NO Predicted change in Energy=-2.162787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.546179 8.724613 -1.780708 2 6 0 -8.932091 10.140661 -2.001520 3 8 0 -9.388032 9.597913 0.308676 4 1 0 -8.945886 10.658356 -2.947873 5 1 0 -8.035586 8.096706 -2.485639 6 6 0 -9.419638 10.679960 -0.670904 7 6 0 -8.802545 8.402682 -0.342279 8 8 0 -9.783629 11.835474 -0.398163 9 8 0 -8.600213 7.344129 0.274023 10 6 0 -6.460805 8.792391 -1.890465 11 6 0 -7.420840 11.166838 -1.867820 12 6 0 -6.060781 9.547817 -3.107696 13 6 0 -6.590945 10.905149 -3.092870 14 1 0 -7.802366 12.220303 -1.864101 15 1 0 -6.112494 7.734180 -1.903642 16 6 0 -6.584067 10.920114 -0.621583 17 1 0 -5.739703 11.656378 -0.592695 18 1 0 -7.212235 11.093861 0.289866 19 6 0 -6.029141 9.503750 -0.629772 20 1 0 -4.908709 9.527375 -0.587616 21 1 0 -6.385771 8.936477 0.268768 22 1 0 -5.463432 9.139274 -3.906015 23 1 0 -6.419777 11.632516 -3.869025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484210 0.000000 3 O 2.415967 2.416498 0.000000 4 H 2.293775 1.078788 3.453280 0.000000 5 H 1.073266 2.283822 3.448323 2.757600 0.000000 6 C 2.412050 1.516274 1.459932 2.325833 3.447038 7 C 1.496142 2.406332 1.481591 3.449309 2.296920 8 O 3.622178 2.483599 2.379664 2.930604 4.625105 9 O 2.476000 3.620611 2.387760 4.635105 2.915633 10 C 2.089360 2.817343 3.748833 3.282615 1.821577 11 C 2.690435 1.831610 3.326936 1.936706 3.191445 12 C 2.935262 3.133610 4.769141 3.095589 2.528345 13 C 3.209274 2.693780 4.593808 2.372272 3.216063 14 H 3.574921 2.370669 3.756624 2.218530 4.176691 15 H 2.630378 3.708215 4.370011 4.203490 2.041672 16 C 3.164440 2.832842 3.236637 3.325407 3.681473 17 H 4.228821 3.804409 4.284863 4.101526 4.639566 18 H 3.417604 3.019428 2.640513 3.698400 4.167046 19 C 2.875272 3.273296 3.488797 3.900527 3.074058 20 H 3.911404 4.308463 4.568660 4.811313 3.927679 21 H 2.985398 3.617736 3.074518 4.457111 3.318714 22 H 3.767254 4.081847 5.777236 3.918308 3.117754 23 H 4.163959 3.467698 5.513922 2.859849 4.126323 6 7 8 9 10 6 C 0.000000 7 C 2.382183 0.000000 8 O 1.241809 3.570673 0.000000 9 O 3.562599 1.241492 4.693025 0.000000 10 C 3.715501 2.834167 4.746418 3.370392 0.000000 11 C 2.380095 3.446294 2.861772 4.537788 2.561285 12 C 4.301352 4.059080 5.141454 4.768750 1.487393 13 C 3.730701 4.326576 4.280208 5.296601 2.434432 14 H 2.532182 4.229719 2.494488 5.383791 3.681176 15 H 4.597224 3.181371 5.706515 3.329131 1.114139 16 C 2.846150 3.367064 3.335416 4.201740 2.480416 17 H 3.808074 4.475516 4.052562 5.246828 3.225928 18 H 2.442749 3.189222 2.763231 3.998402 3.258106 19 C 3.588960 2.997795 4.425694 3.477243 1.510533 20 H 4.656595 4.060429 5.397042 4.374493 2.155602 21 H 3.623130 2.549336 4.516018 2.727518 2.165336 22 H 5.337718 4.938872 6.183739 5.525817 2.275416 23 H 4.487149 5.342972 4.837724 6.348969 3.461603 11 12 13 14 15 11 C 0.000000 12 C 2.451180 0.000000 13 C 1.502649 1.457273 0.000000 14 H 1.120430 3.423715 2.169572 0.000000 15 H 3.673717 2.177544 3.420266 4.794010 0.000000 16 C 1.521240 2.887523 2.471342 2.172233 3.466444 17 H 2.166060 3.297628 2.745876 2.487783 4.152252 18 H 2.168975 3.906344 3.444490 2.501340 4.160332 19 C 2.497089 2.478518 2.889012 3.470959 2.181987 20 H 3.261529 2.771010 3.317300 4.153857 2.529145 21 H 3.257436 3.446718 3.901073 4.164059 2.497912 22 H 3.478032 1.077518 2.247400 4.374102 2.530823 23 H 2.285564 2.248215 1.077395 2.505347 4.376549 16 17 18 19 20 16 C 0.000000 17 H 1.120656 0.000000 18 H 1.120500 1.806568 0.000000 19 C 1.521216 2.172316 2.184925 0.000000 20 H 2.178922 2.285439 2.920631 1.121474 0.000000 21 H 2.183314 2.925300 2.310366 1.120874 1.806728 22 H 3.900604 4.170159 4.948145 3.344642 3.386756 23 H 3.328722 3.346253 4.267846 3.895767 4.181220 21 22 23 21 H 0.000000 22 H 4.280262 0.000000 23 H 4.938736 2.670622 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 -0.370208 -0.754711 -1.153289 2 6 0 -0.309432 0.728144 -1.135264 3 8 0 -2.139325 0.042218 0.286164 4 1 0 0.331129 1.348157 -1.742758 5 1 0 0.349905 -1.406198 -1.610348 6 6 0 -1.400752 1.205211 -0.196908 7 6 0 -1.485393 -1.174903 -0.248721 8 8 0 -1.660960 2.369245 0.148644 9 8 0 -1.868676 -2.318082 0.047144 10 6 0 1.341352 -1.299483 -0.085950 11 6 0 0.962579 1.227921 0.084164 12 6 0 2.507365 -0.542305 -0.614565 13 6 0 2.304321 0.896641 -0.505697 14 1 0 0.833135 2.336817 0.178808 15 1 0 1.449650 -2.401666 -0.207483 16 6 0 0.831723 0.577688 1.453195 17 1 0 1.596443 1.016987 2.144635 18 1 0 -0.178365 0.807572 1.880272 19 6 0 1.040572 -0.925325 1.346267 20 1 0 1.897494 -1.243652 1.995926 21 1 0 0.130185 -1.475020 1.700369 22 1 0 3.387218 -0.999965 -1.035814 23 1 0 3.022126 1.636653 -0.818616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1895303 0.9022518 0.6637533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3972594524 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.328248872207E-01 A.U. after 14 cycles Convg = 0.7724D-08 -V/T = 1.0002 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 0.043532679 0.049757047 0.026712983 2 6 0.080996219 0.013036884 0.048746445 3 8 0.020270827 -0.003635010 -0.043849232 4 1 -0.041868966 -0.008164158 -0.020690634 5 1 -0.031990872 -0.026335226 -0.021158549 6 6 -0.030019015 -0.020129486 0.003554284 7 6 -0.012361060 0.007167012 -0.002166134 8 8 0.011799187 -0.054064583 0.006626250 9 8 -0.014801777 0.054509087 -0.011362222 10 6 0.033006462 0.011227963 -0.011055630 11 6 0.027106911 0.007933191 -0.027691293 12 6 -0.066982201 0.093370973 0.036473302 13 6 0.019361460 -0.111424269 0.032468220 14 1 -0.004243666 -0.004038583 0.000545739 15 1 -0.010374377 0.000145656 0.000843453 16 6 -0.009441085 -0.008285843 -0.004260121 17 1 -0.001030522 0.001245145 -0.001091778 18 1 0.000070623 -0.000092636 0.001276682 19 6 -0.013256713 -0.000702456 -0.004570814 20 1 0.000271634 -0.000885340 -0.000571876 21 1 -0.000359276 -0.000584116 0.000575814 22 1 0.001658840 -0.004487395 -0.004651058 23 1 -0.001345311 0.004436142 -0.004703833 ------------------------------------------------------------------- Cartesian Forces: Max 0.111424269 RMS 0.029683595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090014157 RMS 0.014506008 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03224 -0.01091 0.00223 0.00510 0.00715 Eigenvalues --- 0.00907 0.01309 0.01459 0.01858 0.01972 Eigenvalues --- 0.02158 0.02562 0.02640 0.03199 0.03303 Eigenvalues --- 0.03368 0.03601 0.03698 0.03777 0.03805 Eigenvalues --- 0.03864 0.04150 0.04767 0.04930 0.05409 Eigenvalues --- 0.06259 0.06698 0.07114 0.07469 0.07707 Eigenvalues --- 0.08306 0.09009 0.09013 0.09691 0.10502 Eigenvalues --- 0.11691 0.12390 0.13609 0.14294 0.16367 Eigenvalues --- 0.18970 0.21641 0.24821 0.26627 0.28998 Eigenvalues --- 0.29313 0.30459 0.32146 0.32247 0.32337 Eigenvalues --- 0.32478 0.33848 0.35047 0.37095 0.37402 Eigenvalues --- 0.38373 0.38623 0.40540 0.40570 0.41753 Eigenvalues --- 0.47409 0.92152 0.932371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D12 D13 1 0.57287 0.30666 0.27049 -0.24152 -0.22446 D3 A5 D4 D1 D28 1 0.22309 -0.19516 -0.14842 0.13766 0.11999 RFO step: Lambda0=3.177971293D-02 Lambda=-8.85283745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.02116173 RMS(Int)= 0.00043661 Iteration 2 RMS(Cart)= 0.00046481 RMS(Int)= 0.00026861 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80475 -0.03946 0.00000 -0.02362 -0.02386 2.78089 R2 2.02818 0.01401 0.00000 0.00397 0.00397 2.03215 R3 2.82730 -0.02859 0.00000 -0.01701 -0.01700 2.81030 R4 3.94832 -0.02219 0.00000 0.14274 0.14244 4.09076 R5 2.03861 0.01262 0.00000 0.00802 0.00801 2.04663 R6 2.86534 -0.01931 0.00000 -0.00359 -0.00353 2.86181 R7 3.46124 -0.01814 0.00000 -0.02714 -0.02721 3.43403 R8 2.75887 -0.05523 0.00000 -0.02856 -0.02865 2.73022 R9 2.79980 -0.05689 0.00000 -0.03035 -0.03046 2.76934 R10 3.65984 0.00575 0.00000 0.02907 0.02908 3.68892 R11 3.44228 0.00281 0.00000 0.03060 0.03074 3.47302 R12 2.34668 -0.05231 0.00000 -0.01133 -0.01133 2.33535 R13 2.34608 -0.05453 0.00000 -0.00977 -0.00977 2.33631 R14 2.81077 -0.02930 0.00000 -0.03279 -0.03258 2.77818 R15 2.10542 -0.00339 0.00000 -0.00554 -0.00554 2.09988 R16 2.85449 -0.01455 0.00000 -0.01255 -0.01226 2.84223 R17 2.83959 -0.02965 0.00000 -0.02130 -0.02129 2.81831 R18 2.11731 -0.00235 0.00000 -0.00016 -0.00016 2.11715 R19 2.87473 -0.01041 0.00000 -0.00304 -0.00324 2.87149 R20 2.75385 -0.09001 0.00000 -0.03732 -0.03703 2.71681 R21 2.03621 0.00607 0.00000 0.00697 0.00697 2.04318 R22 2.03598 0.00617 0.00000 0.00666 0.00666 2.04264 R23 2.11773 0.00001 0.00000 0.00082 0.00082 2.11856 R24 2.11744 0.00098 0.00000 0.00058 0.00058 2.11802 R25 2.87468 -0.01223 0.00000 0.00028 0.00041 2.87509 R26 2.11928 0.00023 0.00000 0.00167 0.00167 2.12095 R27 2.11814 0.00087 0.00000 0.00103 0.00103 2.11918 A1 2.19464 0.00175 0.00000 -0.00267 -0.00398 2.19066 A2 1.87945 -0.00535 0.00000 -0.00120 -0.00129 1.87815 A3 1.79338 0.00119 0.00000 -0.00871 -0.00891 1.78447 A4 2.19828 0.00566 0.00000 -0.00561 -0.00631 2.19197 A5 1.05830 0.01059 0.00000 -0.04537 -0.04541 1.01289 A6 1.80134 0.00200 0.00000 -0.00001 0.00011 1.80145 A7 2.20394 -0.00356 0.00000 0.00027 -0.00042 2.20352 A8 1.86752 -0.00740 0.00000 -0.00521 -0.00558 1.86194 A9 1.88508 -0.00099 0.00000 0.00904 0.00882 1.89390 A10 2.20810 0.00914 0.00000 -0.00055 -0.00156 2.20654 A11 1.37528 0.00858 0.00000 0.02580 0.02588 1.40116 A12 1.57277 0.01371 0.00000 0.02241 0.02259 1.59536 A13 1.88774 0.00145 0.00000 0.00011 -0.00008 1.88766 A14 1.89467 0.00438 0.00000 0.00185 0.00189 1.89656 A15 2.23692 0.02032 0.00000 0.01853 0.01850 2.25543 A16 2.15153 -0.02472 0.00000 -0.02043 -0.02046 2.13107 A17 1.89288 0.00740 0.00000 0.00474 0.00470 1.89758 A18 2.25598 0.01813 0.00000 0.02343 0.02344 2.27941 A19 2.13429 -0.02557 0.00000 -0.02821 -0.02820 2.10609 A20 1.90487 -0.01616 0.00000 -0.03229 -0.03216 1.87271 A21 1.85651 -0.00196 0.00000 -0.00650 -0.00616 1.85035 A22 1.83036 0.00690 0.00000 -0.03646 -0.03616 1.79420 A23 1.96994 0.01024 0.00000 0.02635 0.02561 1.99556 A24 1.94655 0.00301 0.00000 0.02273 0.02147 1.96802 A25 1.94746 -0.00315 0.00000 0.01799 0.01701 1.96447 A26 1.87403 -0.00993 0.00000 -0.00071 -0.00028 1.87375 A27 1.81941 -0.00167 0.00000 -0.00841 -0.00867 1.81073 A28 2.00731 0.00360 0.00000 -0.00577 -0.00563 2.00169 A29 1.93319 0.00985 0.00000 0.00745 0.00757 1.94076 A30 1.91330 0.00154 0.00000 0.00746 0.00684 1.92014 A31 1.91461 -0.00305 0.00000 -0.00025 -0.00013 1.91448 A32 1.94646 0.01374 0.00000 0.01431 0.01452 1.96097 A33 2.16862 -0.00863 0.00000 -0.00685 -0.00698 2.16164 A34 2.16805 -0.00512 0.00000 -0.00755 -0.00767 2.16038 A35 1.95134 0.00918 0.00000 0.01538 0.01542 1.96676 A36 2.16215 -0.00598 0.00000 -0.00907 -0.00910 2.15305 A37 2.16964 -0.00321 0.00000 -0.00638 -0.00641 2.16323 A38 1.90605 -0.00001 0.00000 -0.00375 -0.00370 1.90235 A39 1.91013 0.00161 0.00000 0.00001 0.00010 1.91023 A40 1.92544 -0.00381 0.00000 0.00675 0.00648 1.93192 A41 1.87502 -0.00065 0.00000 -0.00030 -0.00034 1.87468 A42 1.91452 -0.00038 0.00000 -0.00444 -0.00444 1.91008 A43 1.93185 0.00331 0.00000 0.00145 0.00160 1.93345 A44 1.91635 -0.00765 0.00000 0.00281 0.00305 1.91941 A45 1.90371 0.00117 0.00000 -0.00430 -0.00434 1.89937 A46 1.91749 0.00269 0.00000 0.00262 0.00250 1.91999 A47 1.92265 0.00027 0.00000 -0.00159 -0.00171 1.92094 A48 1.92926 0.00488 0.00000 0.00125 0.00122 1.93047 A49 1.87382 -0.00118 0.00000 -0.00096 -0.00091 1.87290 D1 0.24378 -0.00014 0.00000 0.09708 0.09709 0.34086 D2 -2.98473 -0.02146 0.00000 0.03139 0.03152 -2.95321 D3 -1.31220 -0.00928 0.00000 0.05738 0.05750 -1.25469 D4 -3.04822 0.01444 0.00000 0.03119 0.03123 -3.01698 D5 0.00647 -0.00688 0.00000 -0.03450 -0.03434 -0.02787 D6 1.67900 0.00530 0.00000 -0.00851 -0.00835 1.67065 D7 1.34047 0.01359 0.00000 0.03520 0.03520 1.37567 D8 -1.88803 -0.00772 0.00000 -0.03048 -0.03037 -1.91840 D9 -0.21550 0.00445 0.00000 -0.00449 -0.00439 -0.21988 D10 0.03452 0.00219 0.00000 0.02822 0.02834 0.06286 D11 -3.11675 -0.00216 0.00000 0.02238 0.02239 -3.09437 D12 3.02532 0.01638 0.00000 -0.03752 -0.03732 2.98799 D13 -0.12596 0.01203 0.00000 -0.04336 -0.04327 -0.16923 D14 1.92349 0.00245 0.00000 0.01815 0.01808 1.94157 D15 -1.22778 -0.00190 0.00000 0.01231 0.01213 -1.21565 D16 -0.84906 0.00351 0.00000 0.01577 0.01539 -0.83367 D17 -2.97929 0.00150 0.00000 0.00623 0.00621 -2.97308 D18 1.23852 0.00271 0.00000 0.00611 0.00643 1.24495 D19 1.31598 0.00376 0.00000 0.02213 0.02192 1.33790 D20 -0.81426 0.00176 0.00000 0.01259 0.01275 -0.80151 D21 -2.87963 0.00296 0.00000 0.01247 0.01296 -2.86667 D22 -2.80214 0.00821 0.00000 0.02006 0.01979 -2.78236 D23 1.35080 0.00621 0.00000 0.01053 0.01061 1.36142 D24 -0.71457 0.00741 0.00000 0.01041 0.01083 -0.70374 D25 -0.04580 0.00915 0.00000 0.02868 0.02865 -0.01715 D26 3.08440 0.00664 0.00000 0.02288 0.02273 3.10713 D27 3.00861 -0.01305 0.00000 -0.03716 -0.03699 2.97162 D28 -0.14437 -0.01556 0.00000 -0.04296 -0.04292 -0.18728 D29 -1.94642 0.00654 0.00000 0.01247 0.01270 -1.93372 D30 1.18379 0.00403 0.00000 0.00667 0.00677 1.19056 D31 1.25628 -0.00945 0.00000 0.00222 0.00201 1.25830 D32 -2.97510 -0.00349 0.00000 0.00632 0.00631 -2.96879 D33 -0.87817 -0.00639 0.00000 -0.00302 -0.00284 -0.88101 D34 -0.92085 -0.00794 0.00000 -0.00458 -0.00467 -0.92552 D35 1.13095 -0.00198 0.00000 -0.00048 -0.00037 1.13058 D36 -3.05531 -0.00488 0.00000 -0.00983 -0.00952 -3.06483 D37 3.14026 -0.01269 0.00000 0.00536 0.00510 -3.13782 D38 -1.09112 -0.00673 0.00000 0.00946 0.00939 -1.08172 D39 1.00581 -0.00962 0.00000 0.00012 0.00025 1.00606 D40 0.06737 -0.00769 0.00000 -0.01132 -0.01129 0.05607 D41 -3.06352 -0.00567 0.00000 -0.00616 -0.00617 -3.06969 D42 -0.06345 0.00330 0.00000 -0.01043 -0.01044 -0.07389 D43 3.08701 0.00701 0.00000 -0.00541 -0.00551 3.08150 D44 1.02829 0.00260 0.00000 -0.01719 -0.01696 1.01132 D45 -2.10173 0.00279 0.00000 -0.00826 -0.00808 -2.10981 D46 3.08858 -0.00424 0.00000 -0.03043 -0.03066 3.05792 D47 -0.04144 -0.00404 0.00000 -0.02150 -0.02177 -0.06321 D48 -0.98587 0.00220 0.00000 0.03363 0.03412 -0.95175 D49 2.16730 0.00239 0.00000 0.04256 0.04301 2.21030 D50 -1.08933 0.00030 0.00000 0.00923 0.00923 -1.08010 D51 3.08549 0.00396 0.00000 0.01213 0.01216 3.09765 D52 1.03598 0.00315 0.00000 0.01430 0.01437 1.05035 D53 0.97015 -0.01334 0.00000 -0.03903 -0.03940 0.93075 D54 -1.13822 -0.00968 0.00000 -0.03613 -0.03647 -1.17468 D55 3.09546 -0.01049 0.00000 -0.03396 -0.03426 3.06120 D56 -3.09207 0.00025 0.00000 0.02867 0.02882 -3.06325 D57 1.08275 0.00391 0.00000 0.03157 0.03175 1.11450 D58 -0.96676 0.00311 0.00000 0.03374 0.03396 -0.93280 D59 -1.18515 -0.00143 0.00000 -0.01867 -0.01891 -1.20406 D60 1.94589 -0.00205 0.00000 -0.02619 -0.02619 1.91970 D61 3.12188 0.00102 0.00000 -0.01208 -0.01230 3.10958 D62 -0.03027 0.00040 0.00000 -0.01961 -0.01958 -0.04985 D63 1.00668 -0.00256 0.00000 -0.02151 -0.02170 0.98498 D64 -2.14547 -0.00317 0.00000 -0.02903 -0.02898 -2.17445 D65 -3.05459 -0.00116 0.00000 0.02359 0.02367 -3.03092 D66 -1.00650 -0.00102 0.00000 0.02106 0.02118 -0.98532 D67 1.12313 0.00169 0.00000 0.02725 0.02747 1.15060 D68 1.11543 0.00812 0.00000 0.02287 0.02279 1.13822 D69 -3.11966 0.00826 0.00000 0.02034 0.02030 -3.09936 D70 -0.99004 0.01097 0.00000 0.02653 0.02660 -0.96344 D71 -1.01094 -0.00314 0.00000 0.00898 0.00899 -1.00195 D72 1.03715 -0.00301 0.00000 0.00645 0.00650 1.04366 D73 -3.11640 -0.00029 0.00000 0.01264 0.01280 -3.10361 D74 -0.02038 -0.00131 0.00000 -0.01028 -0.01003 -0.03041 D75 3.13183 -0.00067 0.00000 -0.00270 -0.00268 3.12914 D76 3.10965 -0.00154 0.00000 -0.01920 -0.01891 3.09074 D77 -0.02134 -0.00090 0.00000 -0.01162 -0.01156 -0.03290 D78 0.02007 0.00047 0.00000 0.01015 0.01006 0.03013 D79 2.11696 -0.00276 0.00000 0.00561 0.00555 2.12251 D80 -2.09819 -0.00102 0.00000 0.00422 0.00411 -2.09408 D81 -2.08032 0.00313 0.00000 0.01338 0.01340 -2.06691 D82 0.01658 -0.00010 0.00000 0.00884 0.00889 0.02547 D83 2.08461 0.00163 0.00000 0.00744 0.00745 2.09206 D84 2.13683 0.00215 0.00000 0.01563 0.01561 2.15244 D85 -2.04947 -0.00108 0.00000 0.01109 0.01110 -2.03837 D86 0.01857 0.00065 0.00000 0.00969 0.00966 0.02822 Item Value Threshold Converged? Maximum Force 0.090014 0.000450 NO RMS Force 0.014506 0.000300 NO Maximum Displacement 0.106349 0.001800 NO RMS Displacement 0.021303 0.001200 NO Predicted change in Energy=-1.504809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.565062 8.740644 -1.777523 2 6 0 -8.922478 10.150960 -1.998458 3 8 0 -9.403220 9.612558 0.295067 4 1 0 -8.959792 10.660135 -2.953601 5 1 0 -8.020581 8.118988 -2.465638 6 6 0 -9.433820 10.682180 -0.675674 7 6 0 -8.815412 8.432235 -0.344410 8 8 0 -9.812843 11.822010 -0.385212 9 8 0 -8.620333 7.396366 0.301661 10 6 0 -6.404527 8.789527 -1.903132 11 6 0 -7.413673 11.155547 -1.869739 12 6 0 -6.053914 9.554930 -3.108360 13 6 0 -6.594967 10.886740 -3.086984 14 1 0 -7.795014 12.208972 -1.862526 15 1 0 -6.074423 7.728654 -1.922236 16 6 0 -6.586873 10.901750 -0.620361 17 1 0 -5.749177 11.645701 -0.579759 18 1 0 -7.223543 11.063697 0.287733 19 6 0 -6.012716 9.492869 -0.632720 20 1 0 -4.892744 9.532988 -0.571565 21 1 0 -6.374734 8.911307 0.255150 22 1 0 -5.472162 9.155461 -3.927504 23 1 0 -6.442858 11.612696 -3.873265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471581 0.000000 3 O 2.399660 2.404422 0.000000 4 H 2.285480 1.083028 3.442076 0.000000 5 H 1.075368 2.271692 3.429858 2.752754 0.000000 6 C 2.395490 1.514406 1.444771 2.326830 3.430913 7 C 1.487146 2.387751 1.465472 3.433986 2.286807 8 O 3.604207 2.487513 2.347819 2.945211 4.610070 9 O 2.476518 3.601337 2.350417 4.622137 2.922298 10 C 2.164735 2.864029 3.808099 3.336471 1.837842 11 C 2.676931 1.817211 3.320466 1.952095 3.153431 12 C 2.956357 3.133016 4.775404 3.112805 2.518491 13 C 3.194009 2.672745 4.576909 2.379399 3.174728 14 H 3.553801 2.350546 3.739372 2.223972 4.140362 15 H 2.692275 3.739624 4.421132 4.240595 2.057954 16 C 3.150021 2.813874 3.229835 3.336635 3.633776 17 H 4.219384 3.783754 4.272121 4.112726 4.599295 18 H 3.385488 2.991009 2.618559 3.699144 4.109456 19 C 2.896702 3.281012 3.517191 3.928645 3.046089 20 H 3.945638 4.319336 4.593667 4.846177 3.920494 21 H 2.993061 3.620288 3.108870 4.476271 3.277082 22 H 3.789528 4.076385 5.787249 3.921237 3.115408 23 H 4.140600 3.435125 5.489926 2.843961 4.083701 6 7 8 9 10 6 C 0.000000 7 C 2.356780 0.000000 8 O 1.235815 3.533710 0.000000 9 O 3.523282 1.236321 4.634674 0.000000 10 C 3.776957 2.893033 4.807978 3.422251 0.000000 11 C 2.393922 3.421685 2.898966 4.505823 2.572459 12 C 4.314211 4.065185 5.165726 4.782692 1.470151 13 C 3.730329 4.298451 4.304535 5.269509 2.415797 14 H 2.534838 4.196383 2.530579 5.340977 3.691573 15 H 4.643574 3.239997 5.752719 3.396731 1.111208 16 C 2.855938 3.337819 3.362894 4.156055 2.477951 17 H 3.809747 4.447870 4.072139 5.203583 3.215358 18 H 2.441113 3.139784 2.780713 3.924351 3.262288 19 C 3.622190 3.010510 4.463981 3.473911 1.504045 20 H 4.685387 4.080513 5.429707 4.384358 2.147392 21 H 3.655192 2.558494 4.550038 2.709229 2.161920 22 H 5.347897 4.953679 6.204822 5.557988 2.258604 23 H 4.476194 5.310100 4.854598 6.320509 3.442844 11 12 13 14 15 11 C 0.000000 12 C 2.438258 0.000000 13 C 1.491383 1.437676 0.000000 14 H 1.120347 3.409908 2.165112 0.000000 15 H 3.679666 2.177750 3.406040 4.799713 0.000000 16 C 1.519525 2.878908 2.466683 2.170578 3.467855 17 H 2.162139 3.295150 2.752737 2.479559 4.153466 18 H 2.167779 3.895877 3.437315 2.502368 4.162565 19 C 2.501478 2.476760 2.881892 3.473647 2.186118 20 H 3.266961 2.790005 3.325288 4.153389 2.544857 21 H 3.260546 3.439531 3.888534 4.168494 2.495969 22 H 3.464709 1.081207 2.228114 4.357030 2.533692 23 H 2.272792 2.229520 1.080919 2.495385 4.362114 16 17 18 19 20 16 C 0.000000 17 H 1.121091 0.000000 18 H 1.120807 1.806938 0.000000 19 C 1.521432 2.169549 2.186512 0.000000 20 H 2.178523 2.279715 2.917891 1.122358 0.000000 21 H 2.184808 2.926654 2.313941 1.121421 1.807274 22 H 3.902474 4.181558 4.947415 3.355837 3.426453 23 H 3.332802 3.365927 4.269048 3.896129 4.198721 21 22 23 21 H 0.000000 22 H 4.285888 0.000000 23 H 4.934162 2.642574 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 0.356281 0.734178 -1.168594 2 6 0 0.328833 -0.736118 -1.113562 3 8 0 2.138813 0.026225 0.273540 4 1 0 -0.272554 -1.389112 -1.733950 5 1 0 -0.404676 1.357365 -1.603334 6 6 0 1.450968 -1.157505 -0.187998 7 6 0 1.443853 1.197955 -0.266540 8 8 0 1.778316 -2.291761 0.177443 9 8 0 1.804226 2.340738 0.037872 10 6 0 -1.442918 1.267598 -0.089511 11 6 0 -0.923891 -1.244773 0.100607 12 6 0 -2.533866 0.438001 -0.621440 13 6 0 -2.261648 -0.968249 -0.497860 14 1 0 -0.751396 -2.345750 0.215820 15 1 0 -1.580746 2.359362 -0.243909 16 6 0 -0.808940 -0.564082 1.454270 17 1 0 -1.546621 -1.027771 2.159724 18 1 0 0.214605 -0.741086 1.875261 19 6 0 -1.092265 0.925775 1.332583 20 1 0 -1.952031 1.209613 1.995851 21 1 0 -0.203806 1.524818 1.663297 22 1 0 -3.430579 0.839345 -1.072923 23 1 0 -2.941486 -1.745071 -0.818412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062135 0.8937776 0.6634779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8522929610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.180683635225E-01 A.U. after 19 cycles Convg = 0.4163D-08 -V/T = 1.0001 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 0.041221262 0.041686506 0.021675027 2 6 0.075536189 0.017234415 0.039345487 3 8 0.016563882 -0.002043714 -0.034300961 4 1 -0.040391388 -0.008739367 -0.017191199 5 1 -0.028441257 -0.024149472 -0.018884974 6 6 -0.027105426 -0.019501281 0.002183713 7 6 -0.012609561 0.005990194 -0.001926645 8 8 0.009147920 -0.041132754 0.005697020 9 8 -0.011194821 0.041476651 -0.008651751 10 6 0.029952538 0.007776934 -0.008909187 11 6 0.021598776 0.008532540 -0.022503106 12 6 -0.055461101 0.075472979 0.029967886 13 6 0.017192568 -0.090244427 0.025830331 14 1 -0.003689163 -0.003263412 0.000510227 15 1 -0.009612180 -0.000477436 0.000652072 16 6 -0.008067838 -0.007355767 -0.002754969 17 1 -0.001059249 0.001316674 -0.000842080 18 1 0.000229392 -0.000358826 0.001178400 19 6 -0.012643933 -0.000337499 -0.002987995 20 1 0.000265832 -0.000863224 -0.000317548 21 1 -0.000360996 -0.000411499 0.000498131 22 1 0.000895559 -0.004270190 -0.004113594 23 1 -0.001967006 0.003661974 -0.004154283 ------------------------------------------------------------------- Cartesian Forces: Max 0.090244427 RMS 0.024981671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071167691 RMS 0.011640307 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03079 -0.00920 0.00223 0.00510 0.00716 Eigenvalues --- 0.00907 0.01300 0.01458 0.01856 0.01973 Eigenvalues --- 0.02156 0.02545 0.02639 0.03196 0.03311 Eigenvalues --- 0.03387 0.03595 0.03692 0.03778 0.03813 Eigenvalues --- 0.03858 0.04144 0.04761 0.04933 0.05399 Eigenvalues --- 0.06235 0.06692 0.07099 0.07468 0.07682 Eigenvalues --- 0.08321 0.09007 0.09015 0.09688 0.10487 Eigenvalues --- 0.11676 0.12393 0.13672 0.14286 0.16359 Eigenvalues --- 0.19007 0.21630 0.24893 0.26621 0.29054 Eigenvalues --- 0.29304 0.30439 0.32141 0.32247 0.32336 Eigenvalues --- 0.32479 0.33850 0.35101 0.37030 0.37394 Eigenvalues --- 0.38202 0.38584 0.40541 0.40571 0.41766 Eigenvalues --- 0.47632 0.92155 0.933571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D12 D13 1 0.54788 0.34335 0.26927 -0.23747 -0.21781 D3 A5 D4 D28 D7 1 0.21397 -0.19098 -0.16175 0.14071 -0.13365 RFO step: Lambda0=2.990667304D-02 Lambda=-6.58030303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.02144987 RMS(Int)= 0.00046039 Iteration 2 RMS(Cart)= 0.00049496 RMS(Int)= 0.00027915 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00027915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78089 -0.02942 0.00000 -0.02040 -0.02067 2.76021 R2 2.03215 0.01174 0.00000 0.00388 0.00390 2.03606 R3 2.81030 -0.02148 0.00000 -0.01381 -0.01381 2.79649 R4 4.09076 -0.01973 0.00000 0.14337 0.14302 4.23377 R5 2.04663 0.01015 0.00000 0.00658 0.00657 2.05319 R6 2.86181 -0.01444 0.00000 -0.00248 -0.00241 2.85940 R7 3.43403 -0.01652 0.00000 -0.01257 -0.01268 3.42135 R8 2.73022 -0.04424 0.00000 -0.02890 -0.02898 2.70124 R9 2.76934 -0.04479 0.00000 -0.01136 -0.01147 2.75787 R10 3.68892 0.00576 0.00000 0.04096 0.04100 3.72992 R11 3.47302 0.00236 0.00000 0.02957 0.02977 3.50279 R12 2.33535 -0.03940 0.00000 -0.00719 -0.00719 2.32816 R13 2.33631 -0.04104 0.00000 -0.00740 -0.00740 2.32891 R14 2.77818 -0.02226 0.00000 -0.03065 -0.03042 2.74776 R15 2.09988 -0.00241 0.00000 -0.00460 -0.00460 2.09527 R16 2.84223 -0.01101 0.00000 -0.01087 -0.01056 2.83167 R17 2.81831 -0.02308 0.00000 -0.02150 -0.02149 2.79682 R18 2.11715 -0.00181 0.00000 -0.00051 -0.00051 2.11664 R19 2.87149 -0.00757 0.00000 -0.00340 -0.00360 2.86788 R20 2.71681 -0.07117 0.00000 -0.02325 -0.02296 2.69386 R21 2.04318 0.00518 0.00000 0.00639 0.00639 2.04957 R22 2.04264 0.00520 0.00000 0.00610 0.00610 2.04874 R23 2.11856 0.00005 0.00000 0.00091 0.00091 2.11947 R24 2.11802 0.00077 0.00000 0.00056 0.00056 2.11858 R25 2.87509 -0.00914 0.00000 0.00065 0.00079 2.87588 R26 2.12095 0.00022 0.00000 0.00180 0.00180 2.12275 R27 2.11918 0.00072 0.00000 0.00105 0.00105 2.12023 A1 2.19066 0.00239 0.00000 -0.00326 -0.00454 2.18612 A2 1.87815 -0.00457 0.00000 -0.00081 -0.00086 1.87729 A3 1.78447 0.00101 0.00000 -0.00642 -0.00658 1.77789 A4 2.19197 0.00492 0.00000 -0.00904 -0.00963 2.18233 A5 1.01289 0.00982 0.00000 -0.04665 -0.04675 0.96614 A6 1.80145 0.00194 0.00000 0.00116 0.00126 1.80272 A7 2.20352 -0.00334 0.00000 -0.00097 -0.00159 2.20193 A8 1.86194 -0.00634 0.00000 -0.00290 -0.00320 1.85874 A9 1.89390 -0.00046 0.00000 0.00673 0.00646 1.90036 A10 2.20654 0.00667 0.00000 -0.00524 -0.00616 2.20038 A11 1.40116 0.00828 0.00000 0.02602 0.02616 1.42732 A12 1.59536 0.01186 0.00000 0.02042 0.02063 1.61599 A13 1.88766 0.00174 0.00000 -0.00080 -0.00098 1.88668 A14 1.89656 0.00362 0.00000 0.00265 0.00272 1.89928 A15 2.25543 0.01677 0.00000 0.01385 0.01381 2.26924 A16 2.13107 -0.02042 0.00000 -0.01654 -0.01658 2.11448 A17 1.89758 0.00577 0.00000 0.00096 0.00092 1.89850 A18 2.27941 0.01508 0.00000 0.02261 0.02262 2.30203 A19 2.10609 -0.02090 0.00000 -0.02363 -0.02361 2.08248 A20 1.87271 -0.01374 0.00000 -0.03259 -0.03237 1.84035 A21 1.85035 -0.00162 0.00000 -0.00707 -0.00676 1.84359 A22 1.79420 0.00480 0.00000 -0.03980 -0.03944 1.75476 A23 1.99556 0.00846 0.00000 0.02520 0.02437 2.01993 A24 1.96802 0.00257 0.00000 0.02318 0.02173 1.98975 A25 1.96447 -0.00216 0.00000 0.01756 0.01645 1.98092 A26 1.87375 -0.00817 0.00000 -0.00249 -0.00204 1.87170 A27 1.81073 -0.00136 0.00000 -0.00935 -0.00961 1.80112 A28 2.00169 0.00212 0.00000 -0.01014 -0.00996 1.99172 A29 1.94076 0.00836 0.00000 0.00859 0.00868 1.94944 A30 1.92014 0.00148 0.00000 0.01044 0.00975 1.92989 A31 1.91448 -0.00220 0.00000 0.00226 0.00233 1.91681 A32 1.96097 0.01160 0.00000 0.01413 0.01428 1.97525 A33 2.16164 -0.00764 0.00000 -0.00601 -0.00612 2.15552 A34 2.16038 -0.00396 0.00000 -0.00834 -0.00844 2.15194 A35 1.96676 0.00760 0.00000 0.01486 0.01483 1.98159 A36 2.15305 -0.00530 0.00000 -0.00755 -0.00755 2.14550 A37 2.16323 -0.00231 0.00000 -0.00748 -0.00749 2.15574 A38 1.90235 -0.00024 0.00000 -0.00426 -0.00420 1.89815 A39 1.91023 0.00137 0.00000 0.00044 0.00056 1.91079 A40 1.93192 -0.00275 0.00000 0.00758 0.00726 1.93918 A41 1.87468 -0.00052 0.00000 -0.00048 -0.00053 1.87415 A42 1.91008 -0.00033 0.00000 -0.00379 -0.00377 1.90631 A43 1.93345 0.00249 0.00000 0.00016 0.00031 1.93376 A44 1.91941 -0.00599 0.00000 0.00583 0.00604 1.92545 A45 1.89937 0.00082 0.00000 -0.00528 -0.00529 1.89408 A46 1.91999 0.00221 0.00000 0.00203 0.00190 1.92190 A47 1.92094 0.00009 0.00000 -0.00243 -0.00256 1.91839 A48 1.93047 0.00394 0.00000 0.00070 0.00069 1.93116 A49 1.87290 -0.00096 0.00000 -0.00116 -0.00112 1.87178 D1 0.34086 0.00033 0.00000 0.09519 0.09524 0.43610 D2 -2.95321 -0.01945 0.00000 0.03311 0.03320 -2.92001 D3 -1.25469 -0.00883 0.00000 0.05699 0.05716 -1.19754 D4 -3.01698 0.01382 0.00000 0.03178 0.03184 -2.98514 D5 -0.02787 -0.00595 0.00000 -0.03031 -0.03019 -0.05806 D6 1.67065 0.00467 0.00000 -0.00642 -0.00624 1.66441 D7 1.37567 0.01280 0.00000 0.03338 0.03340 1.40907 D8 -1.91840 -0.00697 0.00000 -0.02871 -0.02864 -1.94704 D9 -0.21988 0.00364 0.00000 -0.00482 -0.00468 -0.22456 D10 0.06286 0.00193 0.00000 0.02501 0.02506 0.08792 D11 -3.09437 -0.00203 0.00000 0.02000 0.01997 -3.07439 D12 2.98799 0.01505 0.00000 -0.03755 -0.03736 2.95063 D13 -0.16923 0.01108 0.00000 -0.04257 -0.04245 -0.21168 D14 1.94157 0.00225 0.00000 0.01811 0.01801 1.95958 D15 -1.21565 -0.00172 0.00000 0.01309 0.01292 -1.20274 D16 -0.83367 0.00271 0.00000 0.01436 0.01398 -0.81969 D17 -2.97308 0.00105 0.00000 0.00616 0.00616 -2.96693 D18 1.24495 0.00199 0.00000 0.00729 0.00761 1.25255 D19 1.33790 0.00332 0.00000 0.02206 0.02185 1.35975 D20 -0.80151 0.00166 0.00000 0.01387 0.01403 -0.78748 D21 -2.86667 0.00260 0.00000 0.01499 0.01548 -2.85119 D22 -2.78236 0.00666 0.00000 0.01703 0.01672 -2.76564 D23 1.36142 0.00500 0.00000 0.00883 0.00890 1.37032 D24 -0.70374 0.00594 0.00000 0.00995 0.01035 -0.69339 D25 -0.01715 0.00840 0.00000 0.02520 0.02516 0.00801 D26 3.10713 0.00622 0.00000 0.02197 0.02182 3.12896 D27 2.97162 -0.01255 0.00000 -0.03654 -0.03629 2.93533 D28 -0.18728 -0.01473 0.00000 -0.03978 -0.03962 -0.22691 D29 -1.93372 0.00585 0.00000 0.01182 0.01201 -1.92171 D30 1.19056 0.00367 0.00000 0.00859 0.00867 1.19924 D31 1.25830 -0.00819 0.00000 0.00300 0.00278 1.26108 D32 -2.96879 -0.00295 0.00000 0.00716 0.00713 -2.96166 D33 -0.88101 -0.00541 0.00000 -0.00182 -0.00161 -0.88262 D34 -0.92552 -0.00704 0.00000 -0.00367 -0.00376 -0.92928 D35 1.13058 -0.00180 0.00000 0.00048 0.00059 1.13117 D36 -3.06483 -0.00426 0.00000 -0.00850 -0.00816 -3.07298 D37 -3.13782 -0.01072 0.00000 0.00819 0.00792 -3.12990 D38 -1.08172 -0.00548 0.00000 0.01234 0.01227 -1.06945 D39 1.00606 -0.00794 0.00000 0.00336 0.00353 1.00959 D40 0.05607 -0.00714 0.00000 -0.00997 -0.00991 0.04617 D41 -3.06969 -0.00557 0.00000 -0.00736 -0.00726 -3.07695 D42 -0.07389 0.00319 0.00000 -0.00918 -0.00919 -0.08308 D43 3.08150 0.00634 0.00000 -0.00521 -0.00530 3.07620 D44 1.01132 0.00221 0.00000 -0.01526 -0.01503 0.99629 D45 -2.10981 0.00239 0.00000 -0.00348 -0.00329 -2.11310 D46 3.05792 -0.00407 0.00000 -0.03116 -0.03139 3.02653 D47 -0.06321 -0.00388 0.00000 -0.01938 -0.01965 -0.08286 D48 -0.95175 0.00315 0.00000 0.03961 0.04012 -0.91163 D49 2.21030 0.00334 0.00000 0.05139 0.05186 2.26216 D50 -1.08010 0.00036 0.00000 0.00676 0.00673 -1.07337 D51 3.09765 0.00339 0.00000 0.00948 0.00950 3.10715 D52 1.05035 0.00281 0.00000 0.01281 0.01286 1.06321 D53 0.93075 -0.01187 0.00000 -0.04380 -0.04421 0.88654 D54 -1.17468 -0.00884 0.00000 -0.04109 -0.04144 -1.21612 D55 3.06120 -0.00942 0.00000 -0.03776 -0.03807 3.02312 D56 -3.06325 0.00053 0.00000 0.02946 0.02959 -3.03366 D57 1.11450 0.00356 0.00000 0.03218 0.03236 1.14686 D58 -0.93280 0.00298 0.00000 0.03550 0.03572 -0.89708 D59 -1.20406 -0.00126 0.00000 -0.01911 -0.01935 -1.22341 D60 1.91970 -0.00178 0.00000 -0.02926 -0.02926 1.89044 D61 3.10958 0.00067 0.00000 -0.01097 -0.01117 3.09841 D62 -0.04985 0.00015 0.00000 -0.02112 -0.02108 -0.07093 D63 0.98498 -0.00314 0.00000 -0.02667 -0.02687 0.95811 D64 -2.17445 -0.00366 0.00000 -0.03682 -0.03677 -2.21122 D65 -3.03092 -0.00075 0.00000 0.02411 0.02417 -3.00676 D66 -0.98532 -0.00073 0.00000 0.02134 0.02145 -0.96387 D67 1.15060 0.00151 0.00000 0.02681 0.02703 1.17764 D68 1.13822 0.00731 0.00000 0.02659 0.02652 1.16474 D69 -3.09936 0.00734 0.00000 0.02382 0.02381 -3.07556 D70 -0.96344 0.00958 0.00000 0.02930 0.02939 -0.93405 D71 -1.00195 -0.00266 0.00000 0.00748 0.00747 -0.99447 D72 1.04366 -0.00264 0.00000 0.00471 0.00475 1.04841 D73 -3.10361 -0.00040 0.00000 0.01018 0.01034 -3.09327 D74 -0.03041 -0.00113 0.00000 -0.00898 -0.00872 -0.03913 D75 3.12914 -0.00057 0.00000 0.00123 0.00125 3.13039 D76 3.09074 -0.00137 0.00000 -0.02072 -0.02041 3.07034 D77 -0.03290 -0.00081 0.00000 -0.01051 -0.01043 -0.04333 D78 0.03013 0.00044 0.00000 0.01031 0.01020 0.04033 D79 2.12251 -0.00226 0.00000 0.00593 0.00584 2.12835 D80 -2.09408 -0.00095 0.00000 0.00341 0.00328 -2.09080 D81 -2.06691 0.00267 0.00000 0.01327 0.01329 -2.05362 D82 0.02547 -0.00003 0.00000 0.00888 0.00893 0.03440 D83 2.09206 0.00128 0.00000 0.00637 0.00638 2.09844 D84 2.15244 0.00200 0.00000 0.01611 0.01608 2.16852 D85 -2.03837 -0.00070 0.00000 0.01172 0.01172 -2.02664 D86 0.02822 0.00061 0.00000 0.00921 0.00917 0.03739 Item Value Threshold Converged? Maximum Force 0.071168 0.000450 NO RMS Force 0.011640 0.000300 NO Maximum Displacement 0.111465 0.001800 NO RMS Displacement 0.021584 0.001200 NO Predicted change in Energy=-9.637482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.581125 8.755582 -1.773332 2 6 0 -8.915304 10.160153 -1.994647 3 8 0 -9.420345 9.633136 0.284738 4 1 0 -8.977610 10.660369 -2.957138 5 1 0 -8.002119 8.141120 -2.442700 6 6 0 -9.449146 10.687056 -0.680514 7 6 0 -8.825978 8.458143 -0.344522 8 8 0 -9.844139 11.814946 -0.381024 9 8 0 -8.636566 7.443683 0.329135 10 6 0 -6.345542 8.785732 -1.917292 11 6 0 -7.403513 11.148644 -1.871021 12 6 0 -6.044795 9.559833 -3.110851 13 6 0 -6.598882 10.872957 -3.082220 14 1 0 -7.786452 12.201160 -1.859040 15 1 0 -6.033416 7.722087 -1.942006 16 6 0 -6.589520 10.882800 -0.618062 17 1 0 -5.758379 11.633783 -0.561875 18 1 0 -7.235884 11.030349 0.285997 19 6 0 -5.997723 9.480848 -0.636195 20 1 0 -4.878902 9.536693 -0.552862 21 1 0 -6.367098 8.884145 0.239212 22 1 0 -5.483048 9.168829 -3.952212 23 1 0 -6.469379 11.594865 -3.880625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460642 0.000000 3 O 2.389569 2.393409 0.000000 4 H 2.277457 1.086503 3.429429 0.000000 5 H 1.077434 2.260786 3.417073 2.750063 0.000000 6 C 2.382919 1.513129 1.429436 2.325098 3.417745 7 C 1.479839 2.372284 1.459400 3.420315 2.276312 8 O 3.590743 2.490954 2.320159 2.953013 4.597885 9 O 2.478815 3.585647 2.325937 4.611179 2.927799 10 C 2.240416 2.915251 3.875750 3.394602 1.853598 11 C 2.668905 1.810499 3.318383 1.973789 3.119350 12 C 2.978044 3.137852 4.788500 3.136273 2.508045 13 C 3.182098 2.656448 4.564451 2.391482 3.137036 14 H 3.537068 2.336323 3.722920 2.235780 4.107444 15 H 2.754520 3.775210 4.481270 4.281620 2.074144 16 C 3.134676 2.797583 3.223395 3.350183 3.583510 17 H 4.209461 3.767040 4.257856 4.128955 4.557474 18 H 3.350384 2.962942 2.593082 3.699786 4.047288 19 C 2.914285 3.289244 3.547626 3.956991 3.012630 20 H 3.975693 4.331280 4.619045 4.882888 3.908145 21 H 2.994792 3.621004 3.144102 4.492927 3.227697 22 H 3.810036 4.073717 5.802554 3.927700 3.111356 23 H 4.118456 3.405563 5.468713 2.831489 4.042929 6 7 8 9 10 6 C 0.000000 7 C 2.338650 0.000000 8 O 1.232010 3.508007 0.000000 9 O 3.492728 1.232404 4.590262 0.000000 10 C 3.844087 2.955246 4.876108 3.477976 0.000000 11 C 2.411427 3.404761 2.936103 4.481946 2.589362 12 C 4.332064 4.074466 5.193506 4.798841 1.454052 13 C 3.731857 4.276245 4.326141 5.248754 2.403694 14 H 2.538894 4.169479 2.562766 5.305129 3.707392 15 H 4.695701 3.300323 5.806011 3.465830 1.108771 16 C 2.866997 3.309914 3.393763 4.112798 2.478954 17 H 3.812102 4.420644 4.093771 5.160891 3.208319 18 H 2.439369 3.089044 2.804194 3.850707 3.268867 19 C 3.656395 3.021593 4.506445 3.470648 1.498457 20 H 4.714526 4.097082 5.465669 4.390746 2.139309 21 H 3.687194 2.562872 4.589564 2.689517 2.158856 22 H 5.360873 4.969475 6.226912 5.590236 2.243114 23 H 4.465852 5.281724 4.866687 6.296911 3.429466 11 12 13 14 15 11 C 0.000000 12 C 2.430558 0.000000 13 C 1.480013 1.425527 0.000000 14 H 1.120078 3.402500 2.161160 0.000000 15 H 3.691002 2.177990 3.398208 4.810624 0.000000 16 C 1.517617 2.874189 2.464195 2.170425 3.471625 17 H 2.157705 3.298573 2.763592 2.473385 4.157135 18 H 2.166753 3.888404 3.431534 2.505016 4.165875 19 C 2.506508 2.476364 2.877916 3.477786 2.190812 20 H 3.272551 2.811254 3.337901 4.154435 2.560355 21 H 3.264229 3.432689 3.878274 4.173705 2.493879 22 H 3.455316 1.084588 2.214955 4.345350 2.537104 23 H 2.260582 2.216794 1.084146 2.487786 4.352783 16 17 18 19 20 16 C 0.000000 17 H 1.121574 0.000000 18 H 1.121106 1.807219 0.000000 19 C 1.521848 2.167473 2.187334 0.000000 20 H 2.177721 2.274059 2.913770 1.123309 0.000000 21 H 2.186095 2.927932 2.315852 1.121976 1.807741 22 H 3.908776 4.200737 4.949758 3.370195 3.472160 23 H 3.341524 3.394280 4.273984 3.901007 4.223706 21 22 23 21 H 0.000000 22 H 4.293090 0.000000 23 H 4.932699 2.619852 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 0.345213 0.713137 -1.182400 2 6 0 0.349066 -0.744696 -1.091941 3 8 0 2.140262 0.082151 0.263178 4 1 0 -0.212234 -1.427710 -1.723543 5 1 0 -0.453247 1.308664 -1.593099 6 6 0 1.496856 -1.115500 -0.178353 7 6 0 1.407071 1.219020 -0.284368 8 8 0 1.881124 -2.222668 0.201600 9 8 0 1.746735 2.362270 0.026160 10 6 0 -1.542025 1.237203 -0.094672 11 6 0 -0.891434 -1.259705 0.122075 12 6 0 -2.557317 0.343350 -0.628033 13 6 0 -2.221319 -1.034842 -0.487252 14 1 0 -0.677801 -2.350674 0.258904 15 1 0 -1.705013 2.317683 -0.282742 16 6 0 -0.788101 -0.543714 1.456182 17 1 0 -1.497043 -1.025186 2.179726 18 1 0 0.247032 -0.668487 1.868263 19 6 0 -1.139736 0.930279 1.315766 20 1 0 -1.997255 1.185473 1.995001 21 1 0 -0.272470 1.574486 1.618550 22 1 0 -3.464105 0.688644 -1.112635 23 1 0 -2.862488 -1.844110 -0.817950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194271 0.8845379 0.6613869 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9824395868 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.858746966793E-02 A.U. after 14 cycles Convg = 0.4914D-08 -V/T = 1.0001 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 0.038303275 0.035568108 0.018073838 2 6 0.068777837 0.018908294 0.030721796 3 8 0.014270934 -0.003818222 -0.026274390 4 1 -0.037974765 -0.008934413 -0.013947327 5 1 -0.025135042 -0.022121813 -0.016811415 6 6 -0.024280205 -0.016760049 0.000357727 7 6 -0.013188415 0.005630719 -0.000996663 8 8 0.007160248 -0.031236779 0.004758824 9 8 -0.008507549 0.031858270 -0.006676609 10 6 0.027240278 0.005881017 -0.007464133 11 6 0.017769433 0.008992305 -0.018109859 12 6 -0.045785860 0.060648789 0.024704440 13 6 0.015242342 -0.072829581 0.020676809 14 1 -0.003199361 -0.002658927 0.000499239 15 1 -0.008621012 -0.000849413 0.000489142 16 6 -0.006767535 -0.006686389 -0.001738134 17 1 -0.001050202 0.001309947 -0.000594749 18 1 0.000327994 -0.000547461 0.001063205 19 6 -0.012050019 -0.000074029 -0.001791603 20 1 0.000228394 -0.000877392 -0.000100901 21 1 -0.000361604 -0.000240996 0.000441224 22 1 0.000079564 -0.003938973 -0.003610578 23 1 -0.002478730 0.002776988 -0.003669881 ------------------------------------------------------------------- Cartesian Forces: Max 0.072829581 RMS 0.021086644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056290372 RMS 0.009380883 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03050 -0.00528 0.00224 0.00510 0.00717 Eigenvalues --- 0.00906 0.01274 0.01461 0.01854 0.01973 Eigenvalues --- 0.02107 0.02524 0.02647 0.03215 0.03340 Eigenvalues --- 0.03393 0.03586 0.03683 0.03782 0.03813 Eigenvalues --- 0.03871 0.04169 0.04750 0.04916 0.05384 Eigenvalues --- 0.06202 0.06684 0.07080 0.07465 0.07651 Eigenvalues --- 0.08326 0.08998 0.09001 0.09677 0.10472 Eigenvalues --- 0.11643 0.12373 0.13654 0.14350 0.16348 Eigenvalues --- 0.18989 0.21616 0.24879 0.26609 0.29023 Eigenvalues --- 0.29289 0.30410 0.32139 0.32247 0.32336 Eigenvalues --- 0.32476 0.33853 0.35078 0.36894 0.37384 Eigenvalues --- 0.37959 0.38566 0.40541 0.40565 0.41737 Eigenvalues --- 0.47664 0.92156 0.933741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D12 D13 1 0.52412 0.37695 0.26391 -0.22988 -0.20711 D3 A5 D4 D28 D27 1 0.20211 -0.18439 -0.17039 0.15586 0.14612 RFO step: Lambda0=2.522943476D-02 Lambda=-5.13318368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.02094884 RMS(Int)= 0.00047024 Iteration 2 RMS(Cart)= 0.00050525 RMS(Int)= 0.00028084 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00028084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76021 -0.02205 0.00000 -0.01928 -0.01954 2.74067 R2 2.03606 0.00977 0.00000 0.00383 0.00387 2.03993 R3 2.79649 -0.01582 0.00000 -0.00683 -0.00682 2.78967 R4 4.23377 -0.01723 0.00000 0.13875 0.13834 4.37211 R5 2.05319 0.00801 0.00000 0.00531 0.00528 2.05847 R6 2.85940 -0.01076 0.00000 -0.00493 -0.00487 2.85453 R7 3.42135 -0.01454 0.00000 -0.00005 -0.00018 3.42116 R8 2.70124 -0.03357 0.00000 0.00261 0.00253 2.70377 R9 2.75787 -0.03674 0.00000 -0.03088 -0.03099 2.72687 R10 3.72992 0.00575 0.00000 0.05266 0.05273 3.78265 R11 3.50279 0.00207 0.00000 0.02985 0.03012 3.53291 R12 2.32816 -0.02974 0.00000 -0.00709 -0.00709 2.32107 R13 2.32891 -0.03118 0.00000 -0.00350 -0.00350 2.32541 R14 2.74776 -0.01702 0.00000 -0.02928 -0.02906 2.71870 R15 2.09527 -0.00162 0.00000 -0.00363 -0.00363 2.09164 R16 2.83167 -0.00819 0.00000 -0.00903 -0.00873 2.82295 R17 2.79682 -0.01807 0.00000 -0.02225 -0.02222 2.77460 R18 2.11664 -0.00140 0.00000 -0.00094 -0.00094 2.11571 R19 2.86788 -0.00540 0.00000 -0.00367 -0.00386 2.86402 R20 2.69386 -0.05629 0.00000 -0.01502 -0.01474 2.67912 R21 2.04957 0.00426 0.00000 0.00583 0.00583 2.05541 R22 2.04874 0.00426 0.00000 0.00548 0.00548 2.05422 R23 2.11947 0.00007 0.00000 0.00096 0.00096 2.12042 R24 2.11858 0.00060 0.00000 0.00055 0.00055 2.11913 R25 2.87588 -0.00695 0.00000 0.00057 0.00071 2.87658 R26 2.12275 0.00018 0.00000 0.00179 0.00179 2.12453 R27 2.12023 0.00059 0.00000 0.00105 0.00105 2.12128 A1 2.18612 0.00273 0.00000 -0.00334 -0.00451 2.18161 A2 1.87729 -0.00369 0.00000 -0.00075 -0.00071 1.87658 A3 1.77789 0.00083 0.00000 -0.00469 -0.00484 1.77306 A4 2.18233 0.00425 0.00000 -0.01072 -0.01107 2.17127 A5 0.96614 0.00901 0.00000 -0.04525 -0.04535 0.92079 A6 1.80272 0.00198 0.00000 0.00495 0.00503 1.80774 A7 2.20193 -0.00308 0.00000 -0.00086 -0.00147 2.20046 A8 1.85874 -0.00549 0.00000 -0.00108 -0.00134 1.85740 A9 1.90036 -0.00014 0.00000 0.00506 0.00478 1.90514 A10 2.20038 0.00467 0.00000 -0.01060 -0.01148 2.18891 A11 1.42732 0.00783 0.00000 0.02708 0.02726 1.45458 A12 1.61599 0.01021 0.00000 0.01906 0.01929 1.63528 A13 1.88668 0.00171 0.00000 -0.00143 -0.00159 1.88509 A14 1.89928 0.00273 0.00000 -0.00361 -0.00354 1.89574 A15 2.26924 0.01352 0.00000 0.01783 0.01780 2.28703 A16 2.11448 -0.01628 0.00000 -0.01425 -0.01429 2.10019 A17 1.89850 0.00477 0.00000 0.00541 0.00540 1.90390 A18 2.30203 0.01234 0.00000 0.01239 0.01240 2.31443 A19 2.08248 -0.01716 0.00000 -0.01785 -0.01785 2.06463 A20 1.84035 -0.01159 0.00000 -0.03259 -0.03228 1.80807 A21 1.84359 -0.00133 0.00000 -0.00703 -0.00679 1.83679 A22 1.75476 0.00327 0.00000 -0.04152 -0.04111 1.71365 A23 2.01993 0.00684 0.00000 0.02341 0.02254 2.04247 A24 1.98975 0.00214 0.00000 0.02302 0.02146 2.01121 A25 1.98092 -0.00152 0.00000 0.01542 0.01426 1.99518 A26 1.87170 -0.00680 0.00000 -0.00510 -0.00463 1.86708 A27 1.80112 -0.00111 0.00000 -0.00917 -0.00942 1.79170 A28 1.99172 0.00110 0.00000 -0.01414 -0.01394 1.97778 A29 1.94944 0.00706 0.00000 0.00974 0.00979 1.95923 A30 1.92989 0.00140 0.00000 0.01316 0.01241 1.94229 A31 1.91681 -0.00158 0.00000 0.00411 0.00412 1.92093 A32 1.97525 0.00973 0.00000 0.01425 0.01432 1.98957 A33 2.15552 -0.00663 0.00000 -0.00529 -0.00538 2.15014 A34 2.15194 -0.00310 0.00000 -0.00938 -0.00945 2.14249 A35 1.98159 0.00625 0.00000 0.01450 0.01441 1.99600 A36 2.14550 -0.00459 0.00000 -0.00667 -0.00666 2.13884 A37 2.15574 -0.00168 0.00000 -0.00815 -0.00815 2.14759 A38 1.89815 -0.00035 0.00000 -0.00466 -0.00460 1.89356 A39 1.91079 0.00120 0.00000 0.00110 0.00125 1.91204 A40 1.93918 -0.00201 0.00000 0.00763 0.00726 1.94644 A41 1.87415 -0.00042 0.00000 -0.00063 -0.00069 1.87346 A42 1.90631 -0.00026 0.00000 -0.00282 -0.00279 1.90352 A43 1.93376 0.00185 0.00000 -0.00100 -0.00083 1.93293 A44 1.92545 -0.00469 0.00000 0.00791 0.00805 1.93350 A45 1.89408 0.00057 0.00000 -0.00564 -0.00562 1.88846 A46 1.92190 0.00183 0.00000 0.00117 0.00104 1.92294 A47 1.91839 -0.00003 0.00000 -0.00316 -0.00327 1.91511 A48 1.93116 0.00319 0.00000 0.00055 0.00057 1.93173 A49 1.87178 -0.00079 0.00000 -0.00127 -0.00124 1.87054 D1 0.43610 0.00057 0.00000 0.09269 0.09279 0.52889 D2 -2.92001 -0.01746 0.00000 0.03147 0.03154 -2.88847 D3 -1.19754 -0.00829 0.00000 0.05406 0.05424 -1.14330 D4 -2.98514 0.01306 0.00000 0.03706 0.03716 -2.94798 D5 -0.05806 -0.00497 0.00000 -0.02417 -0.02409 -0.08215 D6 1.66441 0.00420 0.00000 -0.00157 -0.00139 1.66302 D7 1.40907 0.01176 0.00000 0.03376 0.03382 1.44289 D8 -1.94704 -0.00627 0.00000 -0.02747 -0.02743 -1.97447 D9 -0.22456 0.00290 0.00000 -0.00488 -0.00473 -0.22930 D10 0.08792 0.00157 0.00000 0.01988 0.01995 0.10787 D11 -3.07439 -0.00196 0.00000 0.01696 0.01696 -3.05743 D12 2.95063 0.01373 0.00000 -0.03411 -0.03396 2.91667 D13 -0.21168 0.01020 0.00000 -0.03704 -0.03694 -0.24862 D14 1.95958 0.00201 0.00000 0.01644 0.01639 1.97596 D15 -1.20274 -0.00152 0.00000 0.01352 0.01340 -1.18933 D16 -0.81969 0.00209 0.00000 0.01267 0.01232 -0.80737 D17 -2.96693 0.00080 0.00000 0.00590 0.00591 -2.96102 D18 1.25255 0.00159 0.00000 0.00882 0.00913 1.26168 D19 1.35975 0.00285 0.00000 0.02201 0.02184 1.38160 D20 -0.78748 0.00157 0.00000 0.01524 0.01543 -0.77205 D21 -2.85119 0.00235 0.00000 0.01816 0.01866 -2.83253 D22 -2.76564 0.00515 0.00000 0.01348 0.01313 -2.75250 D23 1.37032 0.00386 0.00000 0.00671 0.00672 1.37704 D24 -0.69339 0.00465 0.00000 0.00962 0.00994 -0.68345 D25 0.00801 0.00750 0.00000 0.02129 0.02121 0.02922 D26 3.12896 0.00568 0.00000 0.01919 0.01901 -3.13522 D27 2.93533 -0.01174 0.00000 -0.03832 -0.03794 2.89739 D28 -0.22691 -0.01356 0.00000 -0.04043 -0.04015 -0.26706 D29 -1.92171 0.00512 0.00000 0.00977 0.00989 -1.91182 D30 1.19924 0.00330 0.00000 0.00766 0.00768 1.20692 D31 1.26108 -0.00695 0.00000 0.00300 0.00279 1.26387 D32 -2.96166 -0.00242 0.00000 0.00747 0.00744 -2.95422 D33 -0.88262 -0.00447 0.00000 -0.00078 -0.00056 -0.88318 D34 -0.92928 -0.00616 0.00000 -0.00501 -0.00507 -0.93436 D35 1.13117 -0.00162 0.00000 -0.00054 -0.00043 1.13074 D36 -3.07298 -0.00368 0.00000 -0.00878 -0.00843 -3.08141 D37 -3.12990 -0.00901 0.00000 0.00983 0.00956 -3.12033 D38 -1.06945 -0.00448 0.00000 0.01429 0.01421 -1.05524 D39 1.00959 -0.00653 0.00000 0.00605 0.00621 1.01579 D40 0.04617 -0.00649 0.00000 -0.00924 -0.00916 0.03701 D41 -3.07695 -0.00526 0.00000 -0.00779 -0.00766 -3.08461 D42 -0.08308 0.00306 0.00000 -0.00618 -0.00620 -0.08928 D43 3.07620 0.00571 0.00000 -0.00406 -0.00408 3.07212 D44 0.99629 0.00197 0.00000 -0.01254 -0.01232 0.98397 D45 -2.11310 0.00219 0.00000 0.00190 0.00208 -2.11102 D46 3.02653 -0.00376 0.00000 -0.03042 -0.03064 2.99588 D47 -0.08286 -0.00354 0.00000 -0.01598 -0.01625 -0.09911 D48 -0.91163 0.00374 0.00000 0.04478 0.04529 -0.86635 D49 2.26216 0.00396 0.00000 0.05922 0.05968 2.32185 D50 -1.07337 0.00031 0.00000 0.00368 0.00363 -1.06974 D51 3.10715 0.00283 0.00000 0.00629 0.00632 3.11346 D52 1.06321 0.00241 0.00000 0.01044 0.01049 1.07370 D53 0.88654 -0.01050 0.00000 -0.04845 -0.04885 0.83769 D54 -1.21612 -0.00798 0.00000 -0.04584 -0.04617 -1.26229 D55 3.02312 -0.00839 0.00000 -0.04168 -0.04199 2.98113 D56 -3.03366 0.00064 0.00000 0.02862 0.02869 -3.00497 D57 1.14686 0.00316 0.00000 0.03123 0.03138 1.17824 D58 -0.89708 0.00275 0.00000 0.03538 0.03556 -0.86153 D59 -1.22341 -0.00112 0.00000 -0.01880 -0.01903 -1.24244 D60 1.89044 -0.00163 0.00000 -0.03167 -0.03167 1.85877 D61 3.09841 0.00047 0.00000 -0.00994 -0.01012 3.08829 D62 -0.07093 -0.00005 0.00000 -0.02281 -0.02275 -0.09368 D63 0.95811 -0.00345 0.00000 -0.03142 -0.03162 0.92649 D64 -2.21122 -0.00396 0.00000 -0.04429 -0.04426 -2.25548 D65 -3.00676 -0.00049 0.00000 0.02374 0.02379 -2.98297 D66 -0.96387 -0.00053 0.00000 0.02094 0.02104 -0.94283 D67 1.17764 0.00129 0.00000 0.02552 0.02574 1.20338 D68 1.16474 0.00655 0.00000 0.03055 0.03050 1.19524 D69 -3.07556 0.00652 0.00000 0.02774 0.02775 -3.04781 D70 -0.93405 0.00833 0.00000 0.03233 0.03245 -0.90160 D71 -0.99447 -0.00226 0.00000 0.00634 0.00632 -0.98815 D72 1.04841 -0.00230 0.00000 0.00354 0.00357 1.05199 D73 -3.09327 -0.00048 0.00000 0.00812 0.00828 -3.08499 D74 -0.03913 -0.00095 0.00000 -0.00750 -0.00726 -0.04639 D75 3.13039 -0.00038 0.00000 0.00542 0.00542 3.13582 D76 3.07034 -0.00125 0.00000 -0.02182 -0.02150 3.04884 D77 -0.04333 -0.00067 0.00000 -0.00889 -0.00882 -0.05215 D78 0.04033 0.00040 0.00000 0.01023 0.01011 0.05044 D79 2.12835 -0.00185 0.00000 0.00622 0.00612 2.13447 D80 -2.09080 -0.00089 0.00000 0.00303 0.00290 -2.08790 D81 -2.05362 0.00225 0.00000 0.01307 0.01310 -2.04053 D82 0.03440 0.00000 0.00000 0.00906 0.00910 0.04350 D83 2.09844 0.00096 0.00000 0.00587 0.00589 2.10432 D84 2.16852 0.00182 0.00000 0.01618 0.01615 2.18467 D85 -2.02664 -0.00043 0.00000 0.01217 0.01216 -2.01449 D86 0.03739 0.00054 0.00000 0.00898 0.00894 0.04633 Item Value Threshold Converged? Maximum Force 0.056290 0.000450 NO RMS Force 0.009381 0.000300 NO Maximum Displacement 0.112159 0.001800 NO RMS Displacement 0.021049 0.001200 NO Predicted change in Energy=-7.129254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.593990 8.771637 -1.767713 2 6 0 -8.908761 10.169664 -1.990911 3 8 0 -9.435407 9.641807 0.279084 4 1 0 -8.998723 10.660241 -2.959318 5 1 0 -7.982062 8.163545 -2.416600 6 6 0 -9.463934 10.695633 -0.688256 7 6 0 -8.838802 8.483318 -0.340762 8 8 0 -9.875030 11.810871 -0.378640 9 8 0 -8.652308 7.482764 0.350883 10 6 0 -6.286190 8.782976 -1.931332 11 6 0 -7.389296 11.146864 -1.873170 12 6 0 -6.034846 9.562831 -3.113887 13 6 0 -6.601769 10.861810 -3.079119 14 1 0 -7.774307 12.198038 -1.856801 15 1 0 -5.991295 7.716521 -1.960090 16 6 0 -6.591232 10.865884 -0.615750 17 1 0 -5.766147 11.622693 -0.541329 18 1 0 -7.248357 10.998316 0.283238 19 6 0 -5.984764 9.469892 -0.639494 20 1 0 -4.867920 9.539432 -0.531001 21 1 0 -6.364014 8.858219 0.221959 22 1 0 -5.497722 9.178087 -3.977892 23 1 0 -6.497989 11.575872 -3.892150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450302 0.000000 3 O 2.377932 2.389324 0.000000 4 H 2.269483 1.089298 3.422739 0.000000 5 H 1.079484 2.250442 3.400615 2.749841 0.000000 6 C 2.371453 1.510553 1.430772 2.318489 3.405082 7 C 1.476229 2.360435 1.442998 3.409018 2.268339 8 O 3.578761 2.495327 2.308832 2.958337 4.586894 9 O 2.480533 3.573401 2.297796 4.601498 2.927739 10 C 2.313620 2.967209 3.942220 3.455243 1.869535 11 C 2.665354 1.810402 3.329259 2.001692 3.089802 12 C 2.997898 3.144631 4.804405 3.164295 2.497170 13 C 3.171365 2.643005 4.560202 2.408396 3.102382 14 H 3.524208 2.327933 3.722308 2.253787 4.078439 15 H 2.815013 3.811884 4.536797 4.325339 2.090786 16 C 3.118322 2.783295 3.223108 3.366097 3.532719 17 H 4.198719 3.753480 4.249760 4.150004 4.515820 18 H 3.312889 2.935194 2.573582 3.700303 3.982886 19 C 2.927200 3.296326 3.574952 3.985280 2.975542 20 H 4.000320 4.342456 4.639898 4.921022 3.891841 21 H 2.989830 3.618344 3.170288 4.506605 3.172167 22 H 3.825830 4.070197 5.817409 3.935897 3.104654 23 H 4.095142 3.376974 5.456026 2.821742 4.002961 6 7 8 9 10 6 C 0.000000 7 C 2.325055 0.000000 8 O 1.228258 3.485371 0.000000 9 O 3.472905 1.230552 4.556288 0.000000 10 C 3.911719 3.022505 4.945581 3.535190 0.000000 11 C 2.431409 3.397620 2.975466 4.468472 2.609251 12 C 4.350352 4.088734 5.223243 4.814812 1.438674 13 C 3.733072 4.261472 4.348280 5.233314 2.395528 14 H 2.545105 4.150984 2.597672 5.280015 3.725948 15 H 4.748882 3.364297 5.860723 3.532170 1.106850 16 C 2.878656 3.286915 3.425282 4.077734 2.482400 17 H 3.815057 4.397399 4.116407 5.124937 3.204146 18 H 2.438073 3.040413 2.828028 3.786128 3.276861 19 C 3.689098 3.034486 4.547791 3.470636 1.493840 20 H 4.741821 4.113328 5.500345 4.396498 2.131816 21 H 3.716730 2.565498 4.626673 2.672973 2.156010 22 H 5.371731 4.987409 6.248760 5.618169 2.228498 23 H 4.453828 5.258865 4.878974 6.276778 3.419054 11 12 13 14 15 11 C 0.000000 12 C 2.425505 0.000000 13 C 1.468253 1.417729 0.000000 14 H 1.119583 3.398573 2.157408 0.000000 15 H 3.705295 2.177615 3.393780 4.824291 0.000000 16 C 1.515573 2.871968 2.463394 2.171292 3.476443 17 H 2.152866 3.306552 2.778054 2.468642 4.161941 18 H 2.166109 3.882484 3.426682 2.509128 4.169281 19 C 2.511355 2.476644 2.875743 3.482396 2.195068 20 H 3.277590 2.834354 3.353777 4.156081 2.574348 21 H 3.267823 3.425302 3.868852 4.179061 2.490729 22 H 3.447317 1.087675 2.204912 4.336124 2.539944 23 H 2.248278 2.207380 1.087048 2.481677 4.345594 16 17 18 19 20 16 C 0.000000 17 H 1.122080 0.000000 18 H 1.121397 1.807402 0.000000 19 C 1.522222 2.166099 2.187278 0.000000 20 H 2.176341 2.268677 2.908231 1.124253 0.000000 21 H 2.187259 2.929568 2.316427 1.122531 1.808119 22 H 3.917706 4.225887 4.953301 3.386335 3.522538 23 H 3.353740 3.430129 4.281412 3.908749 4.254589 21 22 23 21 H 0.000000 22 H 4.300177 0.000000 23 H 4.932492 2.599473 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 0.339866 0.689955 -1.191558 2 6 0 0.365121 -0.755104 -1.070964 3 8 0 2.143902 0.133137 0.254114 4 1 0 -0.157301 -1.461732 -1.714641 5 1 0 -0.488454 1.264646 -1.577435 6 6 0 1.531276 -1.088152 -0.170447 7 6 0 1.384787 1.228734 -0.298747 8 8 0 1.963406 -2.168420 0.223129 9 8 0 1.705767 2.375624 0.010889 10 6 0 -1.631043 1.213178 -0.098583 11 6 0 -0.872579 -1.271475 0.145184 12 6 0 -2.575654 0.269577 -0.634411 13 6 0 -2.189141 -1.085399 -0.477559 14 1 0 -0.626547 -2.352402 0.301809 15 1 0 -1.809894 2.283324 -0.317484 16 6 0 -0.773729 -0.520317 1.457796 17 1 0 -1.456171 -1.011177 2.201028 18 1 0 0.270461 -0.601023 1.858654 19 6 0 -1.178962 0.938294 1.298420 20 1 0 -2.028910 1.174364 1.995417 21 1 0 -0.328271 1.618111 1.570906 22 1 0 -3.483777 0.566079 -1.154444 23 1 0 -2.795402 -1.918670 -0.823654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301883 0.8747288 0.6579569 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8818552309 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.161752412885E-02 A.U. after 14 cycles Convg = 0.7583D-08 -V/T = 1.0000 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 0.035324750 0.030281091 0.015142503 2 6 0.060198700 0.018379295 0.023307755 3 8 0.010057499 0.003786870 -0.022242393 4 1 -0.034605324 -0.008700000 -0.011041736 5 1 -0.022479602 -0.020290468 -0.014970755 6 6 -0.021146716 -0.018219529 0.002909626 7 6 -0.011680865 0.001779707 -0.001819480 8 8 0.005680403 -0.024258027 0.004174345 9 8 -0.006212434 0.024027256 -0.005226919 10 6 0.024992697 0.004825378 -0.006166546 11 6 0.015667269 0.009791660 -0.014324928 12 6 -0.037237880 0.047762686 0.020047931 13 6 0.013086834 -0.057689805 0.016632284 14 1 -0.002862878 -0.002228937 0.000479891 15 1 -0.007436045 -0.000991955 0.000338875 16 6 -0.005657887 -0.006209944 -0.001032089 17 1 -0.001004929 0.001239935 -0.000371727 18 1 0.000373323 -0.000662435 0.000929117 19 6 -0.011302960 0.000031922 -0.000879389 20 1 0.000166381 -0.000922140 0.000083135 21 1 -0.000396439 -0.000061024 0.000399800 22 1 -0.000671778 -0.003580873 -0.003133012 23 1 -0.002852117 0.001909335 -0.003236291 ------------------------------------------------------------------- Cartesian Forces: Max 0.060198700 RMS 0.017716121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043619057 RMS 0.007573269 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03238 -0.00474 0.00224 0.00508 0.00722 Eigenvalues --- 0.00906 0.01220 0.01459 0.01828 0.01955 Eigenvalues --- 0.02098 0.02500 0.02639 0.03210 0.03330 Eigenvalues --- 0.03482 0.03571 0.03675 0.03770 0.03808 Eigenvalues --- 0.04093 0.04347 0.04735 0.05044 0.05358 Eigenvalues --- 0.06199 0.06663 0.07063 0.07459 0.07619 Eigenvalues --- 0.08326 0.08956 0.08990 0.09668 0.10446 Eigenvalues --- 0.11546 0.12367 0.13907 0.14271 0.16295 Eigenvalues --- 0.18931 0.21596 0.24858 0.26590 0.28989 Eigenvalues --- 0.29269 0.30372 0.32133 0.32246 0.32335 Eigenvalues --- 0.32442 0.33850 0.35031 0.36657 0.37373 Eigenvalues --- 0.37709 0.38553 0.40540 0.40559 0.41679 Eigenvalues --- 0.47671 0.92162 0.933661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D12 D3 1 0.52370 0.37530 0.25426 -0.22011 0.19894 D13 A5 D4 R10 D28 1 -0.19799 -0.18384 -0.15792 0.14956 0.14731 RFO step: Lambda0=1.798520090D-02 Lambda=-4.31654323D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.02283551 RMS(Int)= 0.00048579 Iteration 2 RMS(Cart)= 0.00050883 RMS(Int)= 0.00028103 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74067 -0.01658 0.00000 -0.01699 -0.01721 2.72346 R2 2.03993 0.00805 0.00000 0.00473 0.00479 2.04472 R3 2.78967 -0.01192 0.00000 -0.01179 -0.01185 2.77782 R4 4.37211 -0.01465 0.00000 0.12113 0.12070 4.49281 R5 2.05847 0.00620 0.00000 0.00387 0.00384 2.06231 R6 2.85453 -0.00739 0.00000 0.00618 0.00632 2.86085 R7 3.42116 -0.01197 0.00000 -0.00125 -0.00140 3.41977 R8 2.70377 -0.03105 0.00000 -0.07126 -0.07134 2.63243 R9 2.72687 -0.02566 0.00000 0.04105 0.04085 2.76773 R10 3.78265 0.00581 0.00000 0.05841 0.05848 3.84113 R11 3.53291 0.00214 0.00000 0.03855 0.03884 3.57175 R12 2.32107 -0.02287 0.00000 0.00002 0.00002 2.32109 R13 2.32541 -0.02342 0.00000 -0.00806 -0.00806 2.31735 R14 2.71870 -0.01288 0.00000 -0.02713 -0.02692 2.69178 R15 2.09164 -0.00103 0.00000 -0.00270 -0.00270 2.08894 R16 2.82295 -0.00588 0.00000 -0.00685 -0.00656 2.81639 R17 2.77460 -0.01407 0.00000 -0.02145 -0.02143 2.75316 R18 2.11571 -0.00110 0.00000 -0.00126 -0.00126 2.11445 R19 2.86402 -0.00373 0.00000 -0.00340 -0.00356 2.86046 R20 2.67912 -0.04362 0.00000 -0.00786 -0.00760 2.67152 R21 2.05541 0.00342 0.00000 0.00500 0.00500 2.06041 R22 2.05422 0.00340 0.00000 0.00494 0.00494 2.05916 R23 2.12042 0.00007 0.00000 0.00089 0.00089 2.12132 R24 2.11913 0.00045 0.00000 0.00053 0.00053 2.11966 R25 2.87658 -0.00528 0.00000 0.00049 0.00066 2.87725 R26 2.12453 0.00012 0.00000 0.00165 0.00165 2.12618 R27 2.12128 0.00047 0.00000 0.00089 0.00089 2.12217 A1 2.18161 0.00315 0.00000 0.00142 0.00068 2.18229 A2 1.87658 -0.00336 0.00000 0.00012 0.00029 1.87687 A3 1.77306 0.00083 0.00000 -0.00112 -0.00129 1.77177 A4 2.17127 0.00387 0.00000 -0.01183 -0.01175 2.15951 A5 0.92079 0.00823 0.00000 -0.03394 -0.03392 0.88687 A6 1.80774 0.00208 0.00000 0.00981 0.00988 1.81762 A7 2.20046 -0.00286 0.00000 -0.00188 -0.00261 2.19785 A8 1.85740 -0.00459 0.00000 -0.00376 -0.00400 1.85340 A9 1.90514 0.00000 0.00000 0.00271 0.00246 1.90760 A10 2.18891 0.00298 0.00000 -0.01187 -0.01299 2.17591 A11 1.45458 0.00711 0.00000 0.03124 0.03149 1.48607 A12 1.63528 0.00877 0.00000 0.02243 0.02265 1.65792 A13 1.88509 0.00173 0.00000 -0.00099 -0.00121 1.88389 A14 1.89574 0.00307 0.00000 0.01397 0.01415 1.90989 A15 2.28703 0.01082 0.00000 -0.00423 -0.00432 2.28272 A16 2.10019 -0.01392 0.00000 -0.00970 -0.00980 2.09039 A17 1.90390 0.00308 0.00000 -0.01086 -0.01096 1.89294 A18 2.31443 0.00978 0.00000 0.02858 0.02863 2.34306 A19 2.06463 -0.01292 0.00000 -0.01779 -0.01774 2.04689 A20 1.80807 -0.00973 0.00000 -0.03382 -0.03341 1.77466 A21 1.83679 -0.00104 0.00000 -0.00524 -0.00510 1.83170 A22 1.71365 0.00216 0.00000 -0.04119 -0.04077 1.67288 A23 2.04247 0.00542 0.00000 0.02017 0.01930 2.06177 A24 2.01121 0.00174 0.00000 0.02209 0.02044 2.03165 A25 1.99518 -0.00112 0.00000 0.01325 0.01219 2.00737 A26 1.86708 -0.00571 0.00000 -0.00750 -0.00704 1.86003 A27 1.79170 -0.00090 0.00000 -0.00977 -0.00998 1.78172 A28 1.97778 0.00032 0.00000 -0.01533 -0.01513 1.96265 A29 1.95923 0.00591 0.00000 0.01169 0.01169 1.97092 A30 1.94229 0.00133 0.00000 0.01363 0.01286 1.95515 A31 1.92093 -0.00106 0.00000 0.00506 0.00503 1.92595 A32 1.98957 0.00798 0.00000 0.01394 0.01399 2.00356 A33 2.15014 -0.00561 0.00000 -0.00534 -0.00543 2.14471 A34 2.14249 -0.00238 0.00000 -0.00928 -0.00934 2.13314 A35 1.99600 0.00507 0.00000 0.01363 0.01351 2.00952 A36 2.13884 -0.00387 0.00000 -0.00514 -0.00514 2.13370 A37 2.14759 -0.00122 0.00000 -0.00911 -0.00911 2.13848 A38 1.89356 -0.00041 0.00000 -0.00433 -0.00428 1.88928 A39 1.91204 0.00104 0.00000 0.00093 0.00109 1.91313 A40 1.94644 -0.00141 0.00000 0.00777 0.00740 1.95385 A41 1.87346 -0.00035 0.00000 -0.00099 -0.00105 1.87241 A42 1.90352 -0.00018 0.00000 -0.00212 -0.00209 1.90142 A43 1.93293 0.00131 0.00000 -0.00168 -0.00151 1.93142 A44 1.93350 -0.00360 0.00000 0.00893 0.00901 1.94251 A45 1.88846 0.00039 0.00000 -0.00615 -0.00610 1.88236 A46 1.92294 0.00150 0.00000 0.00123 0.00112 1.92406 A47 1.91511 -0.00009 0.00000 -0.00301 -0.00313 1.91198 A48 1.93173 0.00251 0.00000 0.00003 0.00009 1.93181 A49 1.87054 -0.00065 0.00000 -0.00159 -0.00158 1.86895 D1 0.52889 0.00046 0.00000 0.08118 0.08133 0.61022 D2 -2.88847 -0.01558 0.00000 0.01451 0.01463 -2.87384 D3 -1.14330 -0.00764 0.00000 0.03905 0.03925 -1.10405 D4 -2.94798 0.01201 0.00000 0.04780 0.04793 -2.90005 D5 -0.08215 -0.00403 0.00000 -0.01887 -0.01877 -0.10092 D6 1.66302 0.00392 0.00000 0.00566 0.00584 1.66886 D7 1.44289 0.01048 0.00000 0.03746 0.03751 1.48040 D8 -1.97447 -0.00556 0.00000 -0.02922 -0.02919 -2.00366 D9 -0.22930 0.00239 0.00000 -0.00468 -0.00457 -0.23387 D10 0.10787 0.00103 0.00000 0.01358 0.01362 0.12148 D11 -3.05743 -0.00193 0.00000 0.00948 0.00945 -3.04798 D12 2.91667 0.01233 0.00000 -0.01639 -0.01630 2.90037 D13 -0.24862 0.00938 0.00000 -0.02049 -0.02047 -0.26909 D14 1.97596 0.00161 0.00000 0.01634 0.01631 1.99227 D15 -1.18933 -0.00134 0.00000 0.01225 0.01214 -1.17719 D16 -0.80737 0.00141 0.00000 0.00970 0.00941 -0.79796 D17 -2.96102 0.00046 0.00000 0.00564 0.00568 -2.95534 D18 1.26168 0.00116 0.00000 0.00880 0.00915 1.27083 D19 1.38160 0.00243 0.00000 0.02223 0.02206 1.40366 D20 -0.77205 0.00148 0.00000 0.01816 0.01833 -0.75371 D21 -2.83253 0.00218 0.00000 0.02132 0.02180 -2.81073 D22 -2.75250 0.00409 0.00000 0.00686 0.00641 -2.74609 D23 1.37704 0.00314 0.00000 0.00280 0.00268 1.37972 D24 -0.68345 0.00384 0.00000 0.00596 0.00615 -0.67730 D25 0.02922 0.00644 0.00000 0.01658 0.01656 0.04578 D26 -3.13522 0.00500 0.00000 0.01840 0.01822 -3.11700 D27 2.89739 -0.01064 0.00000 -0.04751 -0.04699 2.85040 D28 -0.26706 -0.01207 0.00000 -0.04570 -0.04533 -0.31239 D29 -1.91182 0.00429 0.00000 0.00675 0.00694 -1.90488 D30 1.20692 0.00285 0.00000 0.00856 0.00860 1.21552 D31 1.26387 -0.00587 0.00000 0.00240 0.00220 1.26607 D32 -2.95422 -0.00202 0.00000 0.00786 0.00780 -2.94641 D33 -0.88318 -0.00369 0.00000 0.00037 0.00056 -0.88263 D34 -0.93436 -0.00528 0.00000 -0.00665 -0.00663 -0.94098 D35 1.13074 -0.00143 0.00000 -0.00120 -0.00102 1.12972 D36 -3.08141 -0.00310 0.00000 -0.00869 -0.00827 -3.08968 D37 -3.12033 -0.00740 0.00000 0.00759 0.00732 -3.11301 D38 -1.05524 -0.00355 0.00000 0.01304 0.01293 -1.04231 D39 1.01579 -0.00522 0.00000 0.00555 0.00568 1.02147 D40 0.03701 -0.00576 0.00000 -0.00809 -0.00797 0.02904 D41 -3.08461 -0.00486 0.00000 -0.00972 -0.00946 -3.09407 D42 -0.08928 0.00292 0.00000 -0.00339 -0.00346 -0.09274 D43 3.07212 0.00507 0.00000 -0.00067 -0.00081 3.07131 D44 0.98397 0.00184 0.00000 -0.00898 -0.00880 0.97517 D45 -2.11102 0.00209 0.00000 0.00711 0.00725 -2.10377 D46 2.99588 -0.00329 0.00000 -0.02812 -0.02832 2.96756 D47 -0.09911 -0.00305 0.00000 -0.01204 -0.01227 -0.11138 D48 -0.86635 0.00409 0.00000 0.04965 0.05011 -0.81624 D49 2.32185 0.00433 0.00000 0.06574 0.06616 2.38801 D50 -1.06974 0.00027 0.00000 0.00253 0.00244 -1.06729 D51 3.11346 0.00231 0.00000 0.00473 0.00475 3.11821 D52 1.07370 0.00203 0.00000 0.00952 0.00954 1.08325 D53 0.83769 -0.00918 0.00000 -0.05200 -0.05240 0.78529 D54 -1.26229 -0.00715 0.00000 -0.04980 -0.05009 -1.31239 D55 2.98113 -0.00742 0.00000 -0.04501 -0.04530 2.93583 D56 -3.00497 0.00067 0.00000 0.02639 0.02640 -2.97857 D57 1.17824 0.00271 0.00000 0.02859 0.02870 1.20694 D58 -0.86153 0.00243 0.00000 0.03337 0.03350 -0.82803 D59 -1.24244 -0.00098 0.00000 -0.01759 -0.01779 -1.26023 D60 1.85877 -0.00152 0.00000 -0.03451 -0.03452 1.82425 D61 3.08829 0.00039 0.00000 -0.00753 -0.00765 3.08064 D62 -0.09368 -0.00015 0.00000 -0.02445 -0.02439 -0.11807 D63 0.92649 -0.00362 0.00000 -0.03314 -0.03335 0.89314 D64 -2.25548 -0.00416 0.00000 -0.05006 -0.05008 -2.30556 D65 -2.98297 -0.00035 0.00000 0.02211 0.02214 -2.96082 D66 -0.94283 -0.00043 0.00000 0.01898 0.01907 -0.92376 D67 1.20338 0.00101 0.00000 0.02277 0.02298 1.22636 D68 1.19524 0.00586 0.00000 0.03272 0.03268 1.22792 D69 -3.04781 0.00579 0.00000 0.02959 0.02961 -3.01820 D70 -0.90160 0.00722 0.00000 0.03338 0.03352 -0.86808 D71 -0.98815 -0.00196 0.00000 0.00409 0.00406 -0.98409 D72 1.05199 -0.00203 0.00000 0.00096 0.00098 1.05297 D73 -3.08499 -0.00060 0.00000 0.00475 0.00490 -3.08010 D74 -0.04639 -0.00077 0.00000 -0.00829 -0.00807 -0.05446 D75 3.13582 -0.00016 0.00000 0.00862 0.00860 -3.13877 D76 3.04884 -0.00112 0.00000 -0.02418 -0.02389 3.02494 D77 -0.05215 -0.00050 0.00000 -0.00727 -0.00722 -0.05937 D78 0.05044 0.00034 0.00000 0.01056 0.01042 0.06086 D79 2.13447 -0.00149 0.00000 0.00661 0.00649 2.14095 D80 -2.08790 -0.00082 0.00000 0.00281 0.00266 -2.08524 D81 -2.04053 0.00185 0.00000 0.01248 0.01250 -2.02803 D82 0.04350 0.00002 0.00000 0.00853 0.00856 0.05206 D83 2.10432 0.00068 0.00000 0.00472 0.00474 2.10906 D84 2.18467 0.00161 0.00000 0.01598 0.01594 2.20061 D85 -2.01449 -0.00022 0.00000 0.01203 0.01200 -2.00248 D86 0.04633 0.00045 0.00000 0.00823 0.00818 0.05451 Item Value Threshold Converged? Maximum Force 0.043619 0.000450 NO RMS Force 0.007573 0.000300 NO Maximum Displacement 0.115156 0.001800 NO RMS Displacement 0.022907 0.001200 NO Predicted change in Energy=-7.543773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.595593 8.786221 -1.762142 2 6 0 -8.898278 10.177554 -1.984892 3 8 0 -9.462551 9.681007 0.266861 4 1 0 -9.022507 10.658230 -2.956752 5 1 0 -7.960370 8.179784 -2.394197 6 6 0 -9.480135 10.696054 -0.687013 7 6 0 -8.846146 8.500249 -0.342203 8 8 0 -9.909064 11.807278 -0.387268 9 8 0 -8.674530 7.521812 0.376819 10 6 0 -6.225252 8.780797 -1.946334 11 6 0 -7.374095 11.146621 -1.872398 12 6 0 -6.025266 9.565563 -3.118144 13 6 0 -6.605812 10.853852 -3.075152 14 1 0 -7.764269 12.195043 -1.848875 15 1 0 -5.944347 7.712208 -1.980483 16 6 0 -6.590927 10.848038 -0.611939 17 1 0 -5.772570 11.610618 -0.517654 18 1 0 -7.258326 10.963206 0.282195 19 6 0 -5.970131 9.458130 -0.643518 20 1 0 -4.855999 9.540310 -0.509861 21 1 0 -6.358579 8.830860 0.203108 22 1 0 -5.517902 9.185881 -4.005401 23 1 0 -6.532216 11.557600 -3.903815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441195 0.000000 3 O 2.380990 2.373890 0.000000 4 H 2.261364 1.091328 3.397100 0.000000 5 H 1.082021 2.244613 3.404622 2.754505 0.000000 6 C 2.363425 1.513899 1.393020 2.315723 3.399379 7 C 1.469960 2.348296 1.464617 3.394680 2.257870 8 O 3.569632 2.496015 2.268983 2.951025 4.580817 9 O 2.485983 3.560998 2.301128 4.590305 2.936236 10 C 2.377493 3.016203 4.023520 3.517149 1.890087 11 C 2.660020 1.809663 3.329580 2.032637 3.068895 12 C 3.008770 3.148490 4.825610 3.194280 2.487792 13 C 3.155681 2.627060 4.550338 2.427489 3.073950 14 H 3.509799 2.318348 3.698767 2.274280 4.056863 15 H 2.868847 3.847552 4.615678 4.371180 2.110481 16 C 3.097216 2.767384 3.221874 3.383306 3.488753 17 H 4.182754 3.738517 4.237313 4.173528 4.480905 18 H 3.272134 2.906264 2.550074 3.700828 3.924714 19 C 2.931865 3.300136 3.616001 4.013513 2.942804 20 H 4.015149 4.349921 4.673694 4.959517 3.877998 21 H 2.977992 3.612617 3.218922 4.518907 3.120197 22 H 3.829377 4.061135 5.835892 3.943315 3.094165 23 H 4.065075 3.344405 5.431667 2.812000 3.965881 6 7 8 9 10 6 C 0.000000 7 C 2.311361 0.000000 8 O 1.228270 3.473940 0.000000 9 O 3.443333 1.226289 4.524723 0.000000 10 C 3.981000 3.085616 5.016048 3.602921 0.000000 11 C 2.458364 3.392892 3.011337 4.459747 2.631051 12 C 4.373160 4.098549 5.250415 4.838417 1.424427 13 C 3.740300 4.245886 4.364083 5.224766 2.390944 14 H 2.557555 4.134249 2.624272 5.255604 3.746351 15 H 4.803977 3.424238 5.918353 3.612066 1.105421 16 C 2.894176 3.266632 3.461307 4.047570 2.487532 17 H 3.822454 4.376306 4.143219 5.093112 3.202177 18 H 2.438682 2.996198 2.861302 3.722604 3.285801 19 C 3.722160 3.046275 4.593403 3.479108 1.490367 20 H 4.769671 4.126877 5.539642 4.409276 2.124893 21 H 3.743712 2.568007 4.670498 2.665973 2.154155 22 H 5.384386 4.996631 6.264576 5.651308 2.214542 23 H 4.447506 5.233235 4.881756 6.261064 3.411246 11 12 13 14 15 11 C 0.000000 12 C 2.423008 0.000000 13 C 1.456911 1.413708 0.000000 14 H 1.118918 3.398432 2.155127 0.000000 15 H 3.721700 2.176176 3.392014 4.839962 0.000000 16 C 1.513691 2.871547 2.463265 2.172823 3.482012 17 H 2.148373 3.317929 2.794241 2.465881 4.167370 18 H 2.165482 3.877647 3.421916 2.512938 4.173156 19 C 2.516398 2.477570 2.874886 3.487478 2.199178 20 H 3.282917 2.858489 3.371640 4.159158 2.586346 21 H 3.271353 3.417836 3.860131 4.183817 2.488180 22 H 3.440880 1.090322 2.197962 4.330337 2.540445 23 H 2.237034 2.200566 1.089661 2.479328 4.339566 16 17 18 19 20 16 C 0.000000 17 H 1.122554 0.000000 18 H 1.121677 1.807310 0.000000 19 C 1.522573 2.165196 2.186696 0.000000 20 H 2.174982 2.264141 2.902267 1.125126 0.000000 21 H 2.187989 2.930863 2.315750 1.123004 1.808145 22 H 3.928071 4.255418 4.956958 3.403070 3.575268 23 H 3.367993 3.470729 4.289897 3.918322 4.289299 21 22 23 21 H 0.000000 22 H 4.306313 0.000000 23 H 4.932756 2.581512 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 0.325744 0.673344 -1.194330 2 6 0 0.382080 -0.759118 -1.046263 3 8 0 2.150753 0.157130 0.245107 4 1 0 -0.091950 -1.489962 -1.703651 5 1 0 -0.527078 1.226433 -1.565215 6 6 0 1.574397 -1.045184 -0.158325 7 6 0 1.353389 1.250197 -0.315713 8 8 0 2.045015 -2.109365 0.234974 9 8 0 1.667877 2.393353 -0.002541 10 6 0 -1.724166 1.182999 -0.103187 11 6 0 -0.850137 -1.283446 0.170947 12 6 0 -2.592390 0.190907 -0.642566 13 6 0 -2.151859 -1.140974 -0.467655 14 1 0 -0.565681 -2.351140 0.347276 15 1 0 -1.924054 2.241397 -0.351774 16 6 0 -0.761066 -0.495188 1.460124 17 1 0 -1.414722 -0.995074 2.223651 18 1 0 0.290437 -0.527453 1.849303 19 6 0 -1.223367 0.944287 1.280074 20 1 0 -2.065442 1.161350 1.994009 21 1 0 -0.393044 1.660749 1.521698 22 1 0 -3.496242 0.435646 -1.201097 23 1 0 -2.717147 -1.997837 -0.833164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413892 0.8642458 0.6537580 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7150649950 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.488829798559E-02 A.U. after 15 cycles Convg = 0.8909D-08 -V/T = 1.0000 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 0.031821345 0.025361286 0.013759193 2 6 0.051322228 0.018027250 0.016483764 3 8 0.013105804 -0.019404013 -0.008980262 4 1 -0.030774427 -0.008296056 -0.008500136 5 1 -0.020860359 -0.018179225 -0.012994690 6 6 -0.018505269 -0.003096324 -0.008958282 7 6 -0.014607403 0.007074051 0.001376878 8 8 0.004073051 -0.016135829 0.002611311 9 8 -0.004962356 0.019349714 -0.003784055 10 6 0.023447058 0.004572647 -0.004731257 11 6 0.013439037 0.009781647 -0.010822806 12 6 -0.030037711 0.037265682 0.015957962 13 6 0.011338545 -0.045440591 0.013015768 14 1 -0.002544802 -0.001767886 0.000481314 15 1 -0.006220978 -0.001010077 0.000238071 16 6 -0.004557201 -0.005727515 -0.000548875 17 1 -0.000926371 0.001123680 -0.000173015 18 1 0.000365657 -0.000697436 0.000775942 19 6 -0.010387936 0.000014820 -0.000264017 20 1 0.000117239 -0.000951587 0.000230761 21 1 -0.000396045 0.000106526 0.000320587 22 1 -0.001221843 -0.003145087 -0.002687211 23 1 -0.003027263 0.001174323 -0.002806946 ------------------------------------------------------------------- Cartesian Forces: Max 0.051322228 RMS 0.014876364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033945094 RMS 0.005957693 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04660 -0.01079 0.00224 0.00502 0.00722 Eigenvalues --- 0.00905 0.01008 0.01459 0.01741 0.01890 Eigenvalues --- 0.02022 0.02478 0.02640 0.03197 0.03320 Eigenvalues --- 0.03548 0.03554 0.03664 0.03759 0.03795 Eigenvalues --- 0.04093 0.04634 0.04860 0.05313 0.06071 Eigenvalues --- 0.06472 0.06850 0.07260 0.07486 0.07749 Eigenvalues --- 0.08315 0.08909 0.08982 0.09665 0.10456 Eigenvalues --- 0.11750 0.12390 0.13921 0.15228 0.16599 Eigenvalues --- 0.19122 0.21710 0.24894 0.26564 0.28949 Eigenvalues --- 0.29245 0.30332 0.32154 0.32246 0.32336 Eigenvalues --- 0.32541 0.33852 0.35050 0.36373 0.37363 Eigenvalues --- 0.37536 0.38537 0.40538 0.40551 0.41643 Eigenvalues --- 0.47712 0.92181 0.934071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R8 D2 D3 1 0.54687 0.26325 0.21796 0.20736 0.19936 R10 D12 D1 A5 D49 1 0.18531 -0.18199 0.18071 -0.17888 0.17349 RFO step: Lambda0=2.796715335D-03 Lambda=-4.80523554D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.01653149 RMS(Int)= 0.00056200 Iteration 2 RMS(Cart)= 0.00044565 RMS(Int)= 0.00037023 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72346 -0.01076 0.00000 0.00111 0.00146 2.72492 R2 2.04472 0.00617 0.00000 0.00506 0.00508 2.04981 R3 2.77782 -0.00753 0.00000 0.00346 0.00350 2.78132 R4 4.49281 -0.01181 0.00000 0.01715 0.01706 4.50987 R5 2.06231 0.00482 0.00000 0.00652 0.00653 2.06884 R6 2.86085 -0.00636 0.00000 -0.00349 -0.00324 2.85762 R7 3.41977 -0.00996 0.00000 -0.07322 -0.07327 3.34650 R8 2.63243 -0.00689 0.00000 0.06492 0.06459 2.69702 R9 2.76773 -0.02934 0.00000 -0.07723 -0.07770 2.69003 R10 3.84113 0.00564 0.00000 0.04450 0.04450 3.88562 R11 3.57175 0.00285 0.00000 0.03592 0.03602 3.60776 R12 2.32109 -0.01538 0.00000 -0.00922 -0.00922 2.31187 R13 2.31735 -0.01835 0.00000 0.00134 0.00134 2.31869 R14 2.69178 -0.00947 0.00000 -0.00956 -0.00946 2.68231 R15 2.08894 -0.00061 0.00000 -0.00183 -0.00183 2.08711 R16 2.81639 -0.00409 0.00000 -0.00349 -0.00338 2.81301 R17 2.75316 -0.01081 0.00000 -0.00871 -0.00880 2.74436 R18 2.11445 -0.00076 0.00000 0.00036 0.00036 2.11481 R19 2.86046 -0.00228 0.00000 0.00099 0.00096 2.86142 R20 2.67152 -0.03395 0.00000 -0.02443 -0.02442 2.64710 R21 2.06041 0.00271 0.00000 0.00436 0.00436 2.06477 R22 2.05916 0.00269 0.00000 0.00380 0.00380 2.06296 R23 2.12132 0.00007 0.00000 0.00040 0.00040 2.12171 R24 2.11966 0.00033 0.00000 0.00044 0.00044 2.12010 R25 2.87725 -0.00381 0.00000 -0.00021 -0.00010 2.87715 R26 2.12618 0.00007 0.00000 0.00081 0.00081 2.12699 R27 2.12217 0.00032 0.00000 0.00064 0.00064 2.12281 A1 2.18229 0.00252 0.00000 0.01166 0.01148 2.19377 A2 1.87687 -0.00126 0.00000 0.00147 0.00179 1.87866 A3 1.77177 0.00024 0.00000 -0.00079 -0.00093 1.77083 A4 2.15951 0.00243 0.00000 -0.00242 -0.00303 2.15648 A5 0.88687 0.00742 0.00000 0.01087 0.01092 0.89780 A6 1.81762 0.00186 0.00000 0.01712 0.01705 1.83467 A7 2.19785 -0.00252 0.00000 -0.01090 -0.01317 2.18468 A8 1.85340 -0.00386 0.00000 -0.00713 -0.00790 1.84550 A9 1.90760 0.00019 0.00000 0.00810 0.00803 1.91563 A10 2.17591 0.00154 0.00000 -0.01903 -0.02223 2.15368 A11 1.48607 0.00647 0.00000 0.05649 0.05721 1.54327 A12 1.65792 0.00708 0.00000 0.03297 0.03326 1.69118 A13 1.88389 0.00089 0.00000 0.00003 -0.00040 1.88348 A14 1.90989 -0.00044 0.00000 -0.01259 -0.01219 1.89770 A15 2.28272 0.00812 0.00000 0.02087 0.02067 2.30338 A16 2.09039 -0.00770 0.00000 -0.00833 -0.00853 2.08186 A17 1.89294 0.00456 0.00000 0.01744 0.01751 1.91045 A18 2.34306 0.00785 0.00000 -0.00254 -0.00259 2.34047 A19 2.04689 -0.01246 0.00000 -0.01503 -0.01507 2.03182 A20 1.77466 -0.00777 0.00000 -0.02752 -0.02727 1.74739 A21 1.83170 -0.00097 0.00000 -0.00236 -0.00231 1.82939 A22 1.67288 0.00131 0.00000 -0.02532 -0.02520 1.64768 A23 2.06177 0.00401 0.00000 0.01224 0.01172 2.07349 A24 2.03165 0.00132 0.00000 0.01185 0.01104 2.04269 A25 2.00737 -0.00067 0.00000 0.01012 0.00973 2.01710 A26 1.86003 -0.00464 0.00000 -0.00684 -0.00661 1.85342 A27 1.78172 -0.00079 0.00000 0.00089 0.00079 1.78252 A28 1.96265 -0.00020 0.00000 -0.01078 -0.01074 1.95191 A29 1.97092 0.00481 0.00000 0.00842 0.00843 1.97935 A30 1.95515 0.00115 0.00000 0.00741 0.00706 1.96222 A31 1.92595 -0.00060 0.00000 -0.00031 -0.00026 1.92570 A32 2.00356 0.00661 0.00000 0.01383 0.01394 2.01750 A33 2.14471 -0.00469 0.00000 -0.00969 -0.00980 2.13491 A34 2.13314 -0.00194 0.00000 -0.00496 -0.00505 2.12809 A35 2.00952 0.00408 0.00000 0.00874 0.00867 2.01818 A36 2.13370 -0.00322 0.00000 -0.00813 -0.00814 2.12556 A37 2.13848 -0.00089 0.00000 -0.00144 -0.00146 2.13702 A38 1.88928 -0.00043 0.00000 -0.00360 -0.00358 1.88570 A39 1.91313 0.00088 0.00000 0.00168 0.00175 1.91488 A40 1.95385 -0.00095 0.00000 0.00567 0.00552 1.95936 A41 1.87241 -0.00028 0.00000 -0.00121 -0.00123 1.87118 A42 1.90142 -0.00020 0.00000 0.00079 0.00079 1.90222 A43 1.93142 0.00096 0.00000 -0.00364 -0.00356 1.92786 A44 1.94251 -0.00286 0.00000 0.00358 0.00357 1.94608 A45 1.88236 0.00033 0.00000 -0.00123 -0.00121 1.88115 A46 1.92406 0.00123 0.00000 0.00029 0.00026 1.92432 A47 1.91198 -0.00021 0.00000 -0.00113 -0.00118 1.91080 A48 1.93181 0.00210 0.00000 0.00012 0.00016 1.93198 A49 1.86895 -0.00056 0.00000 -0.00190 -0.00190 1.86706 D1 0.61022 0.00041 0.00000 0.06644 0.06626 0.67648 D2 -2.87384 -0.01350 0.00000 -0.04629 -0.04636 -2.92020 D3 -1.10405 -0.00709 0.00000 -0.00931 -0.00936 -1.11341 D4 -2.90005 0.01088 0.00000 0.09476 0.09460 -2.80544 D5 -0.10092 -0.00303 0.00000 -0.01797 -0.01802 -0.11894 D6 1.66886 0.00338 0.00000 0.01900 0.01898 1.68785 D7 1.48040 0.00916 0.00000 0.07580 0.07565 1.55606 D8 -2.00366 -0.00476 0.00000 -0.03692 -0.03697 -2.04062 D9 -0.23387 0.00165 0.00000 0.00005 0.00004 -0.23384 D10 0.12148 0.00082 0.00000 0.00589 0.00581 0.12729 D11 -3.04798 -0.00181 0.00000 -0.00063 -0.00062 -3.04860 D12 2.90037 0.01116 0.00000 0.03742 0.03717 2.93754 D13 -0.26909 0.00853 0.00000 0.03090 0.03075 -0.23835 D14 1.99227 0.00140 0.00000 0.01254 0.01249 2.00476 D15 -1.17719 -0.00123 0.00000 0.00602 0.00607 -1.17112 D16 -0.79796 0.00131 0.00000 0.00259 0.00254 -0.79542 D17 -2.95534 0.00079 0.00000 0.00250 0.00264 -2.95269 D18 1.27083 0.00129 0.00000 0.00133 0.00164 1.27247 D19 1.40366 0.00191 0.00000 0.01511 0.01485 1.41851 D20 -0.75371 0.00139 0.00000 0.01502 0.01495 -0.73876 D21 -2.81073 0.00189 0.00000 0.01384 0.01395 -2.79678 D22 -2.74609 0.00199 0.00000 -0.00418 -0.00458 -2.75067 D23 1.37972 0.00147 0.00000 -0.00427 -0.00448 1.37524 D24 -0.67730 0.00197 0.00000 -0.00545 -0.00548 -0.68278 D25 0.04578 0.00538 0.00000 0.02778 0.02734 0.07313 D26 -3.11700 0.00426 0.00000 0.02442 0.02403 -3.09298 D27 2.85040 -0.00931 0.00000 -0.08115 -0.08056 2.76984 D28 -0.31239 -0.01043 0.00000 -0.08451 -0.08387 -0.39626 D29 -1.90488 0.00353 0.00000 0.00921 0.00890 -1.89598 D30 1.21552 0.00241 0.00000 0.00585 0.00558 1.22111 D31 1.26607 -0.00460 0.00000 -0.00501 -0.00506 1.26101 D32 -2.94641 -0.00146 0.00000 0.00204 0.00204 -2.94438 D33 -0.88263 -0.00272 0.00000 -0.00283 -0.00275 -0.88538 D34 -0.94098 -0.00434 0.00000 -0.01562 -0.01534 -0.95632 D35 1.12972 -0.00119 0.00000 -0.00857 -0.00823 1.12148 D36 -3.08968 -0.00246 0.00000 -0.01344 -0.01303 -3.10271 D37 -3.11301 -0.00589 0.00000 0.00223 0.00194 -3.11107 D38 -1.04231 -0.00275 0.00000 0.00928 0.00905 -1.03327 D39 1.02147 -0.00401 0.00000 0.00441 0.00425 1.02573 D40 0.02904 -0.00498 0.00000 -0.02495 -0.02489 0.00415 D41 -3.09407 -0.00422 0.00000 -0.02245 -0.02248 -3.11655 D42 -0.09274 0.00275 0.00000 0.01289 0.01287 -0.07988 D43 3.07131 0.00455 0.00000 0.01803 0.01790 3.08921 D44 0.97517 0.00174 0.00000 -0.00654 -0.00643 0.96873 D45 -2.10377 0.00200 0.00000 0.00811 0.00819 -2.09559 D46 2.96756 -0.00284 0.00000 -0.02241 -0.02246 2.94510 D47 -0.11138 -0.00258 0.00000 -0.00775 -0.00784 -0.11922 D48 -0.81624 0.00411 0.00000 0.03433 0.03454 -0.78169 D49 2.38801 0.00437 0.00000 0.04899 0.04916 2.43717 D50 -1.06729 -0.00011 0.00000 0.00434 0.00424 -1.06306 D51 3.11821 0.00164 0.00000 0.00437 0.00432 3.12253 D52 1.08325 0.00146 0.00000 0.00719 0.00713 1.09038 D53 0.78529 -0.00796 0.00000 -0.03802 -0.03814 0.74715 D54 -1.31239 -0.00620 0.00000 -0.03798 -0.03806 -1.35045 D55 2.93583 -0.00638 0.00000 -0.03517 -0.03525 2.90059 D56 -2.97857 0.00047 0.00000 0.01770 0.01773 -2.96084 D57 1.20694 0.00223 0.00000 0.01773 0.01781 1.22474 D58 -0.82803 0.00205 0.00000 0.02055 0.02062 -0.80740 D59 -1.26023 -0.00089 0.00000 -0.00917 -0.00926 -1.26949 D60 1.82425 -0.00146 0.00000 -0.02519 -0.02516 1.79909 D61 3.08064 0.00036 0.00000 -0.01041 -0.01047 3.07016 D62 -0.11807 -0.00021 0.00000 -0.02643 -0.02637 -0.14444 D63 0.89314 -0.00358 0.00000 -0.02264 -0.02275 0.87039 D64 -2.30556 -0.00415 0.00000 -0.03867 -0.03865 -2.34421 D65 -2.96082 -0.00020 0.00000 0.01394 0.01397 -2.94686 D66 -0.92376 -0.00030 0.00000 0.01139 0.01143 -0.91233 D67 1.22636 0.00091 0.00000 0.01184 0.01195 1.23831 D68 1.22792 0.00512 0.00000 0.02512 0.02507 1.25299 D69 -3.01820 0.00502 0.00000 0.02256 0.02254 -2.99566 D70 -0.86808 0.00622 0.00000 0.02301 0.02305 -0.84503 D71 -0.98409 -0.00166 0.00000 0.00857 0.00858 -0.97551 D72 1.05297 -0.00175 0.00000 0.00602 0.00605 1.05902 D73 -3.08010 -0.00055 0.00000 0.00647 0.00657 -3.07353 D74 -0.05446 -0.00065 0.00000 -0.00621 -0.00608 -0.06055 D75 -3.13877 0.00000 0.00000 0.01010 0.01017 -3.12860 D76 3.02494 -0.00102 0.00000 -0.02095 -0.02084 3.00410 D77 -0.05937 -0.00037 0.00000 -0.00464 -0.00458 -0.06395 D78 0.06086 0.00025 0.00000 0.00689 0.00685 0.06771 D79 2.14095 -0.00126 0.00000 0.00687 0.00682 2.14777 D80 -2.08524 -0.00081 0.00000 0.00392 0.00387 -2.08137 D81 -2.02803 0.00151 0.00000 0.00731 0.00732 -2.02070 D82 0.05206 0.00000 0.00000 0.00729 0.00730 0.05936 D83 2.10906 0.00044 0.00000 0.00434 0.00435 2.11341 D84 2.20061 0.00141 0.00000 0.01044 0.01043 2.21104 D85 -2.00248 -0.00010 0.00000 0.01041 0.01040 -1.99208 D86 0.05451 0.00035 0.00000 0.00746 0.00745 0.06196 Item Value Threshold Converged? Maximum Force 0.033945 0.000450 NO RMS Force 0.005958 0.000300 NO Maximum Displacement 0.071949 0.001800 NO RMS Displacement 0.016475 0.001200 NO Predicted change in Energy=-1.351815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.572563 8.810707 -1.757397 2 6 0 -8.860204 10.205997 -1.980326 3 8 0 -9.455818 9.653779 0.266882 4 1 0 -9.045341 10.663433 -2.957578 5 1 0 -7.952673 8.183530 -2.389047 6 6 0 -9.480796 10.707235 -0.695672 7 6 0 -8.848118 8.519240 -0.341296 8 8 0 -9.939886 11.796165 -0.379208 9 8 0 -8.694795 7.533527 0.373114 10 6 0 -6.193831 8.780612 -1.947676 11 6 0 -7.365146 11.149437 -1.876542 12 6 0 -6.027249 9.567583 -3.117153 13 6 0 -6.607914 10.841712 -3.076934 14 1 0 -7.751038 12.199608 -1.851298 15 1 0 -5.926980 7.709517 -1.984601 16 6 0 -6.592080 10.842369 -0.611283 17 1 0 -5.777938 11.608410 -0.506640 18 1 0 -7.265726 10.950107 0.279374 19 6 0 -5.966005 9.454830 -0.640236 20 1 0 -4.854262 9.541386 -0.487228 21 1 0 -6.364168 8.822092 0.198222 22 1 0 -5.544296 9.180778 -4.017694 23 1 0 -6.558037 11.534858 -3.918838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441967 0.000000 3 O 2.364025 2.389486 0.000000 4 H 2.257553 1.094781 3.403680 0.000000 5 H 1.084710 2.254116 3.387482 2.768948 0.000000 6 C 2.355624 1.512187 1.427201 2.303857 3.401730 7 C 1.471810 2.351960 1.423503 3.388420 2.260045 8 O 3.561171 2.501585 2.289448 2.954875 4.586895 9 O 2.487008 3.564847 2.255196 4.583962 2.933050 10 C 2.386520 3.023630 4.038224 3.563149 1.909147 11 C 2.634712 1.770889 3.346965 2.056184 3.066668 12 C 2.983357 3.118587 4.818113 3.214845 2.480524 13 C 3.118654 2.584472 4.550039 2.446851 3.057368 14 H 3.488319 2.285034 3.724809 2.293230 4.056934 15 H 2.874605 3.851784 4.615412 4.404144 2.119363 16 C 3.059990 2.724634 3.222563 3.399354 3.475785 17 H 4.147464 3.693085 4.236239 4.192374 4.472442 18 H 3.230061 2.863967 2.545020 3.705006 3.904653 19 C 2.908107 3.276657 3.611265 4.038949 2.936221 20 H 3.996621 4.326502 4.664293 4.992671 3.880830 21 H 2.949844 3.590468 3.202298 4.531920 3.102430 22 H 3.796880 4.024574 5.820767 3.947079 3.073642 23 H 4.018848 3.289936 5.427324 2.805367 3.939121 6 7 8 9 10 6 C 0.000000 7 C 2.305035 0.000000 8 O 1.223390 3.454220 0.000000 9 O 3.439843 1.226996 4.504034 0.000000 10 C 4.010428 3.113521 5.058318 3.632645 0.000000 11 C 2.462920 3.387348 3.047877 4.461359 2.643553 12 C 4.369138 4.094107 5.269882 4.840987 1.419419 13 C 3.733892 4.230379 4.392123 5.215553 2.386383 14 H 2.560217 4.126596 2.668496 5.254617 3.758154 15 H 4.824652 3.448065 5.948227 3.640136 1.104453 16 C 2.893106 3.249543 3.488752 4.042138 2.489054 17 H 3.815627 4.358476 4.168129 5.087897 3.200937 18 H 2.432332 2.966195 2.881089 3.704598 3.288681 19 C 3.731668 3.044875 4.619710 3.487775 1.488581 20 H 4.775717 4.125162 5.564105 4.418300 2.122765 21 H 3.750490 2.559845 4.686608 2.668859 2.153048 22 H 5.372331 4.986860 6.276946 5.649626 2.206128 23 H 4.429028 5.209341 4.902466 6.244777 3.406465 11 12 13 14 15 11 C 0.000000 12 C 2.414818 0.000000 13 C 1.452252 1.400783 0.000000 14 H 1.119111 3.391370 2.157035 0.000000 15 H 3.730020 2.178334 3.386371 4.848286 0.000000 16 C 1.514201 2.867664 2.465702 2.173228 3.484698 17 H 2.146280 3.322937 2.807686 2.459826 4.172284 18 H 2.167393 3.870607 3.421881 2.517249 4.173637 19 C 2.521457 2.480239 2.876281 3.490963 2.203397 20 H 3.289462 2.879773 3.387140 4.161508 2.597805 21 H 3.274620 3.414818 3.855506 4.187070 2.488709 22 H 3.431566 1.092628 2.185181 4.321611 2.538607 23 H 2.229562 2.189659 1.091669 2.477875 4.332753 16 17 18 19 20 16 C 0.000000 17 H 1.122763 0.000000 18 H 1.121907 1.806846 0.000000 19 C 1.522522 2.165901 2.184219 0.000000 20 H 2.174387 2.264099 2.896089 1.125556 0.000000 21 H 2.188323 2.933269 2.312540 1.123344 1.807496 22 H 3.932222 4.274984 4.955668 3.414699 3.615297 23 H 3.379441 3.501009 4.297411 3.927627 4.318881 21 22 23 21 H 0.000000 22 H 4.309848 0.000000 23 H 4.934255 2.564983 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 0.305371 0.650701 -1.177120 2 6 0 0.358234 -0.780432 -1.008794 3 8 0 2.146821 0.200698 0.235388 4 1 0 -0.063348 -1.513232 -1.704363 5 1 0 -0.537368 1.211380 -1.567025 6 6 0 1.577608 -1.048336 -0.155527 7 6 0 1.348143 1.239252 -0.321281 8 8 0 2.090290 -2.088052 0.235407 9 8 0 1.668142 2.388126 -0.032821 10 6 0 -1.756812 1.179201 -0.098432 11 6 0 -0.850270 -1.288180 0.181902 12 6 0 -2.590146 0.168235 -0.644556 13 6 0 -2.141999 -1.146938 -0.466575 14 1 0 -0.561591 -2.352811 0.370671 15 1 0 -1.953418 2.232669 -0.365580 16 6 0 -0.754513 -0.482431 1.460340 17 1 0 -1.395572 -0.981914 2.235038 18 1 0 0.300736 -0.500392 1.840869 19 6 0 -1.228959 0.952335 1.274804 20 1 0 -2.059440 1.170157 2.002630 21 1 0 -0.399583 1.676602 1.497230 22 1 0 -3.482869 0.400280 -1.230250 23 1 0 -2.689505 -2.009350 -0.851574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507205 0.8620616 0.6526728 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0293870278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.162387230231E-01 A.U. after 14 cycles Convg = 0.9935D-08 -V/T = 0.9999 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 0.036000126 0.016280848 0.011166127 2 6 0.048289544 0.021399660 0.014476428 3 8 0.003220346 0.014165759 -0.016399990 4 1 -0.027592255 -0.008377538 -0.006170187 5 1 -0.022243557 -0.015485760 -0.011632455 6 6 -0.015242434 -0.018080939 0.004052932 7 6 -0.009551165 -0.002202813 -0.004960965 8 8 0.003420434 -0.014092674 0.003664867 9 8 -0.001557248 0.010983396 -0.002648802 10 6 0.014857264 0.002990616 0.000546272 11 6 0.002020595 0.005642528 -0.004834011 12 6 -0.022380063 0.027990447 0.009173696 13 6 0.010715766 -0.033956771 0.006463790 14 1 -0.001047764 -0.000639889 0.000124913 15 1 -0.004989346 -0.000744953 0.000224259 16 6 -0.002541168 -0.004004828 -0.000093568 17 1 -0.000688426 0.000830752 0.000032557 18 1 0.000303873 -0.000623557 0.000542885 19 6 -0.007679163 0.000150302 -0.000351697 20 1 0.000106665 -0.000776625 0.000425100 21 1 -0.000483520 0.000132093 0.000196148 22 1 -0.000579137 -0.002670221 -0.001936968 23 1 -0.002359366 0.001090164 -0.002061332 ------------------------------------------------------------------- Cartesian Forces: Max 0.048289544 RMS 0.012658348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025735508 RMS 0.004865731 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04346 -0.01893 0.00224 0.00496 0.00722 Eigenvalues --- 0.00903 0.01020 0.01476 0.01701 0.01906 Eigenvalues --- 0.02023 0.02459 0.02638 0.03194 0.03307 Eigenvalues --- 0.03531 0.03551 0.03653 0.03747 0.03785 Eigenvalues --- 0.04095 0.04612 0.04848 0.05310 0.06078 Eigenvalues --- 0.06642 0.07001 0.07453 0.07561 0.08294 Eigenvalues --- 0.08531 0.08888 0.09003 0.09683 0.10502 Eigenvalues --- 0.11625 0.12394 0.14151 0.16048 0.18652 Eigenvalues --- 0.19129 0.21832 0.24799 0.26555 0.29176 Eigenvalues --- 0.29226 0.30305 0.32228 0.32250 0.32336 Eigenvalues --- 0.32610 0.33880 0.35119 0.36397 0.37347 Eigenvalues --- 0.37460 0.38533 0.40535 0.40549 0.41637 Eigenvalues --- 0.47819 0.92292 0.934091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D28 1 0.45668 0.37711 -0.26761 0.25650 0.24846 D27 D7 D12 D13 A11 1 0.23794 -0.22799 -0.21550 -0.19075 -0.16213 RFO step: Lambda0=2.006448016D-02 Lambda=-2.28073069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.01963573 RMS(Int)= 0.00041437 Iteration 2 RMS(Cart)= 0.00046810 RMS(Int)= 0.00022947 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72492 -0.00584 0.00000 -0.01839 -0.01863 2.70629 R2 2.04981 0.00361 0.00000 -0.00163 -0.00154 2.04826 R3 2.78132 -0.00842 0.00000 -0.00809 -0.00811 2.77321 R4 4.50987 -0.01269 0.00000 0.14107 0.14058 4.65045 R5 2.06884 0.00463 0.00000 0.00166 0.00159 2.07043 R6 2.85762 -0.00373 0.00000 -0.00916 -0.00913 2.84849 R7 3.34650 -0.01147 0.00000 0.08420 0.08408 3.43057 R8 2.69702 -0.02574 0.00000 -0.02175 -0.02177 2.67525 R9 2.69003 -0.00881 0.00000 0.02029 0.02024 2.71027 R10 3.88562 0.00401 0.00000 0.08483 0.08496 3.97058 R11 3.60776 0.00282 0.00000 0.07995 0.08031 3.68807 R12 2.31187 -0.01288 0.00000 0.00023 0.00023 2.31210 R13 2.31869 -0.01056 0.00000 -0.00147 -0.00147 2.31722 R14 2.68231 -0.00399 0.00000 -0.02374 -0.02365 2.65866 R15 2.08711 -0.00049 0.00000 -0.00327 -0.00327 2.08385 R16 2.81301 -0.00265 0.00000 -0.00720 -0.00703 2.80598 R17 2.74436 -0.00383 0.00000 -0.01845 -0.01835 2.72601 R18 2.11481 -0.00024 0.00000 -0.00364 -0.00364 2.11118 R19 2.86142 -0.00087 0.00000 -0.00715 -0.00722 2.85420 R20 2.64710 -0.02419 0.00000 0.00683 0.00703 2.65413 R21 2.06477 0.00229 0.00000 0.00413 0.00413 2.06890 R22 2.06296 0.00217 0.00000 0.00393 0.00393 2.06688 R23 2.12171 0.00007 0.00000 0.00116 0.00116 2.12288 R24 2.12010 0.00019 0.00000 0.00070 0.00070 2.12079 R25 2.87715 -0.00261 0.00000 0.00063 0.00075 2.87790 R26 2.12699 0.00010 0.00000 0.00190 0.00190 2.12889 R27 2.12281 0.00024 0.00000 0.00092 0.00092 2.12373 A1 2.19377 0.00352 0.00000 0.00232 0.00184 2.19561 A2 1.87866 -0.00293 0.00000 -0.00031 -0.00024 1.87842 A3 1.77083 0.00067 0.00000 -0.00155 -0.00164 1.76919 A4 2.15648 0.00263 0.00000 -0.01095 -0.01093 2.14555 A5 0.89780 0.00746 0.00000 -0.02335 -0.02339 0.87440 A6 1.83467 0.00173 0.00000 0.00285 0.00288 1.83756 A7 2.18468 -0.00314 0.00000 0.00022 0.00025 2.18493 A8 1.84550 -0.00289 0.00000 0.00689 0.00690 1.85240 A9 1.91563 0.00039 0.00000 -0.00185 -0.00201 1.91361 A10 2.15368 -0.00002 0.00000 -0.01044 -0.01047 2.14321 A11 1.54327 0.00638 0.00000 0.00714 0.00711 1.55038 A12 1.69118 0.00608 0.00000 -0.00063 -0.00048 1.69070 A13 1.88348 0.00222 0.00000 -0.00210 -0.00216 1.88132 A14 1.89770 0.00280 0.00000 0.00111 0.00113 1.89883 A15 2.30338 0.00732 0.00000 0.01005 0.01003 2.31342 A16 2.08186 -0.01013 0.00000 -0.01103 -0.01105 2.07081 A17 1.91045 0.00057 0.00000 -0.00611 -0.00615 1.90430 A18 2.34047 0.00448 0.00000 0.00958 0.00959 2.35006 A19 2.03182 -0.00509 0.00000 -0.00337 -0.00335 2.02847 A20 1.74739 -0.00589 0.00000 -0.02790 -0.02749 1.71990 A21 1.82939 -0.00072 0.00000 -0.01523 -0.01518 1.81421 A22 1.64768 0.00101 0.00000 -0.03592 -0.03549 1.61219 A23 2.07349 0.00274 0.00000 0.01457 0.01362 2.08711 A24 2.04269 0.00096 0.00000 0.02053 0.01904 2.06173 A25 2.01710 -0.00048 0.00000 0.00984 0.00869 2.02578 A26 1.85342 -0.00350 0.00000 -0.01671 -0.01633 1.83709 A27 1.78252 0.00001 0.00000 -0.01551 -0.01551 1.76700 A28 1.95191 -0.00022 0.00000 -0.02121 -0.02095 1.93096 A29 1.97935 0.00355 0.00000 0.01557 0.01518 1.99453 A30 1.96222 0.00058 0.00000 0.01761 0.01669 1.97890 A31 1.92570 -0.00059 0.00000 0.01462 0.01425 1.93995 A32 2.01750 0.00473 0.00000 0.01137 0.01116 2.02867 A33 2.13491 -0.00375 0.00000 -0.00317 -0.00312 2.13178 A34 2.12809 -0.00097 0.00000 -0.00929 -0.00923 2.11887 A35 2.01818 0.00253 0.00000 0.01228 0.01209 2.03028 A36 2.12556 -0.00239 0.00000 -0.00441 -0.00438 2.12118 A37 2.13702 -0.00016 0.00000 -0.00905 -0.00901 2.12801 A38 1.88570 -0.00015 0.00000 -0.00312 -0.00306 1.88263 A39 1.91488 0.00049 0.00000 0.00094 0.00109 1.91596 A40 1.95936 -0.00053 0.00000 0.00708 0.00673 1.96610 A41 1.87118 -0.00021 0.00000 -0.00142 -0.00147 1.86971 A42 1.90222 -0.00011 0.00000 -0.00161 -0.00157 1.90065 A43 1.92786 0.00050 0.00000 -0.00230 -0.00215 1.92571 A44 1.94608 -0.00174 0.00000 0.01225 0.01212 1.95821 A45 1.88115 0.00017 0.00000 -0.00650 -0.00640 1.87475 A46 1.92432 0.00085 0.00000 0.00074 0.00070 1.92501 A47 1.91080 -0.00007 0.00000 -0.00397 -0.00401 1.90679 A48 1.93198 0.00119 0.00000 -0.00118 -0.00109 1.93089 A49 1.86706 -0.00038 0.00000 -0.00217 -0.00220 1.86486 D1 0.67648 0.00013 0.00000 0.03451 0.03460 0.71108 D2 -2.92020 -0.01276 0.00000 0.02478 0.02491 -2.89529 D3 -1.11341 -0.00703 0.00000 0.02638 0.02662 -1.08679 D4 -2.80544 0.01019 0.00000 0.00518 0.00514 -2.80030 D5 -0.11894 -0.00270 0.00000 -0.00455 -0.00455 -0.12349 D6 1.68785 0.00304 0.00000 -0.00295 -0.00284 1.68501 D7 1.55606 0.00899 0.00000 0.00279 0.00272 1.55878 D8 -2.04062 -0.00391 0.00000 -0.00695 -0.00697 -2.04759 D9 -0.23384 0.00183 0.00000 -0.00534 -0.00526 -0.23909 D10 0.12729 0.00031 0.00000 0.00266 0.00266 0.12994 D11 -3.04860 -0.00161 0.00000 0.00637 0.00640 -3.04220 D12 2.93754 0.01036 0.00000 -0.02277 -0.02278 2.91476 D13 -0.23835 0.00843 0.00000 -0.01905 -0.01904 -0.25738 D14 2.00476 0.00065 0.00000 0.00200 0.00194 2.00670 D15 -1.17112 -0.00127 0.00000 0.00572 0.00568 -1.16544 D16 -0.79542 -0.00031 0.00000 0.00528 0.00522 -0.79019 D17 -2.95269 -0.00049 0.00000 0.00728 0.00732 -2.94538 D18 1.27247 -0.00016 0.00000 0.01254 0.01263 1.28510 D19 1.41851 0.00123 0.00000 0.01769 0.01769 1.43620 D20 -0.73876 0.00105 0.00000 0.01969 0.01978 -0.71898 D21 -2.79678 0.00138 0.00000 0.02495 0.02510 -2.77169 D22 -2.75067 0.00206 0.00000 0.00526 0.00516 -2.74551 D23 1.37524 0.00188 0.00000 0.00726 0.00725 1.38249 D24 -0.68278 0.00221 0.00000 0.01252 0.01257 -0.67022 D25 0.07313 0.00469 0.00000 0.00401 0.00399 0.07711 D26 -3.09298 0.00393 0.00000 0.01060 0.01057 -3.08241 D27 2.76984 -0.00892 0.00000 -0.00212 -0.00205 2.76779 D28 -0.39626 -0.00968 0.00000 0.00447 0.00453 -0.39173 D29 -1.89598 0.00283 0.00000 0.00449 0.00458 -1.89140 D30 1.22111 0.00206 0.00000 0.01108 0.01116 1.23227 D31 1.26101 -0.00414 0.00000 0.00406 0.00399 1.26500 D32 -2.94438 -0.00159 0.00000 0.00766 0.00763 -2.93674 D33 -0.88538 -0.00239 0.00000 0.00628 0.00641 -0.87897 D34 -0.95632 -0.00355 0.00000 0.00120 0.00114 -0.95518 D35 1.12148 -0.00101 0.00000 0.00480 0.00478 1.12627 D36 -3.10271 -0.00180 0.00000 0.00342 0.00356 -3.09915 D37 -3.11107 -0.00462 0.00000 0.01085 0.01081 -3.10026 D38 -1.03327 -0.00208 0.00000 0.01445 0.01445 -1.01881 D39 1.02573 -0.00287 0.00000 0.01307 0.01323 1.03896 D40 0.00415 -0.00448 0.00000 -0.00186 -0.00182 0.00234 D41 -3.11655 -0.00408 0.00000 -0.00780 -0.00766 -3.12421 D42 -0.07988 0.00243 0.00000 -0.00040 -0.00042 -0.08030 D43 3.08921 0.00378 0.00000 -0.00368 -0.00369 3.08553 D44 0.96873 0.00149 0.00000 0.00467 0.00474 0.97347 D45 -2.09559 0.00147 0.00000 0.02067 0.02071 -2.07487 D46 2.94510 -0.00218 0.00000 -0.02647 -0.02663 2.91848 D47 -0.11922 -0.00221 0.00000 -0.01046 -0.01065 -0.12987 D48 -0.78169 0.00331 0.00000 0.05592 0.05627 -0.72543 D49 2.43717 0.00328 0.00000 0.07193 0.07224 2.50941 D50 -1.06306 0.00026 0.00000 -0.00840 -0.00845 -1.07151 D51 3.12253 0.00128 0.00000 -0.00669 -0.00663 3.11590 D52 1.09038 0.00117 0.00000 -0.00078 -0.00074 1.08964 D53 0.74715 -0.00571 0.00000 -0.05559 -0.05595 0.69120 D54 -1.35045 -0.00470 0.00000 -0.05388 -0.05413 -1.40458 D55 2.90059 -0.00480 0.00000 -0.04798 -0.04824 2.85235 D56 -2.96084 0.00066 0.00000 0.02558 0.02555 -2.93529 D57 1.22474 0.00167 0.00000 0.02728 0.02738 1.25212 D58 -0.80740 0.00157 0.00000 0.03319 0.03326 -0.77414 D59 -1.26949 -0.00048 0.00000 -0.01452 -0.01468 -1.28417 D60 1.79909 -0.00079 0.00000 -0.03252 -0.03257 1.76652 D61 3.07016 -0.00018 0.00000 0.00612 0.00612 3.07628 D62 -0.14444 -0.00049 0.00000 -0.01187 -0.01177 -0.15621 D63 0.87039 -0.00277 0.00000 -0.04143 -0.04167 0.82872 D64 -2.34421 -0.00308 0.00000 -0.05942 -0.05956 -2.40377 D65 -2.94686 -0.00043 0.00000 0.01605 0.01607 -2.93079 D66 -0.91233 -0.00050 0.00000 0.01311 0.01318 -0.89915 D67 1.23831 0.00013 0.00000 0.01577 0.01593 1.25423 D68 1.25299 0.00382 0.00000 0.04015 0.04023 1.29323 D69 -2.99566 0.00376 0.00000 0.03722 0.03734 -2.95832 D70 -0.84503 0.00438 0.00000 0.03987 0.04009 -0.80494 D71 -0.97551 -0.00090 0.00000 -0.00634 -0.00648 -0.98199 D72 1.05902 -0.00097 0.00000 -0.00928 -0.00937 1.04965 D73 -3.07353 -0.00034 0.00000 -0.00663 -0.00663 -3.08016 D74 -0.06055 -0.00056 0.00000 -0.00500 -0.00493 -0.06547 D75 -3.12860 -0.00014 0.00000 0.01290 0.01282 -3.11578 D76 3.00410 -0.00067 0.00000 -0.02065 -0.02049 2.98362 D77 -0.06395 -0.00025 0.00000 -0.00274 -0.00274 -0.06669 D78 0.06771 0.00037 0.00000 0.00822 0.00812 0.07583 D79 2.14777 -0.00054 0.00000 0.00522 0.00510 2.15287 D80 -2.08137 -0.00034 0.00000 -0.00057 -0.00066 -2.08203 D81 -2.02070 0.00097 0.00000 0.00874 0.00877 -2.01193 D82 0.05936 0.00005 0.00000 0.00574 0.00575 0.06511 D83 2.11341 0.00026 0.00000 -0.00004 -0.00002 2.11339 D84 2.21104 0.00100 0.00000 0.01277 0.01274 2.22378 D85 -1.99208 0.00008 0.00000 0.00977 0.00972 -1.98236 D86 0.06196 0.00029 0.00000 0.00398 0.00395 0.06592 Item Value Threshold Converged? Maximum Force 0.025736 0.000450 NO RMS Force 0.004866 0.000300 NO Maximum Displacement 0.109736 0.001800 NO RMS Displacement 0.019670 0.001200 NO Predicted change in Energy=-9.494631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.587643 8.814555 -1.751980 2 6 0 -8.872954 10.199627 -1.978042 3 8 0 -9.472172 9.678918 0.262736 4 1 0 -9.064810 10.653157 -2.956762 5 1 0 -7.949824 8.190047 -2.366798 6 6 0 -9.495096 10.712456 -0.704440 7 6 0 -8.859299 8.529900 -0.338193 8 8 0 -9.964090 11.798336 -0.391563 9 8 0 -8.704461 7.555425 0.389844 10 6 0 -6.135761 8.784099 -1.960366 11 6 0 -7.338294 11.163744 -1.873602 12 6 0 -6.014920 9.569345 -3.121470 13 6 0 -6.605801 10.842629 -3.074128 14 1 0 -7.737824 12.206637 -1.844375 15 1 0 -5.885750 7.710842 -2.000547 16 6 0 -6.586697 10.832359 -0.606113 17 1 0 -5.776230 11.599213 -0.475500 18 1 0 -7.273075 10.923194 0.277140 19 6 0 -5.954011 9.447612 -0.644491 20 1 0 -4.845905 9.540393 -0.463852 21 1 0 -6.365145 8.801463 0.177976 22 1 0 -5.566735 9.182336 -4.042325 23 1 0 -6.588367 11.520629 -3.932204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432107 0.000000 3 O 2.364021 2.377244 0.000000 4 H 2.249366 1.095624 3.388252 0.000000 5 H 1.083894 2.245376 3.383598 2.767339 0.000000 6 C 2.350072 1.507355 1.415682 2.293822 3.393207 7 C 1.467521 2.340359 1.434215 3.377478 2.248974 8 O 3.556443 2.502672 2.272008 2.949642 4.580238 9 O 2.487260 3.553460 2.261584 4.574448 2.927678 10 C 2.460910 3.081600 4.107861 3.614625 1.951643 11 C 2.663523 1.815382 3.364830 2.101141 3.075726 12 C 3.010667 3.142139 4.839158 3.240927 2.493160 13 C 3.128715 2.599007 4.550272 2.469089 3.056617 14 H 3.498135 2.309648 3.719845 2.326284 4.055967 15 H 2.929197 3.888180 4.675275 4.435988 2.150390 16 C 3.064038 2.740348 3.226654 3.420337 3.455422 17 H 4.157855 3.715665 4.229954 4.226871 4.463623 18 H 3.208079 2.858147 2.526748 3.706934 3.862446 19 C 2.926313 3.296075 3.640607 4.059188 2.920802 20 H 4.023271 4.352525 4.685025 5.025137 3.883162 21 H 2.943535 3.590596 3.229664 4.532499 3.059561 22 H 3.808783 4.028303 5.833745 3.946934 3.077521 23 H 4.009155 3.283768 5.413479 2.799422 3.923881 6 7 8 9 10 6 C 0.000000 7 C 2.302592 0.000000 8 O 1.223512 3.450520 0.000000 9 O 3.433571 1.226220 4.494392 0.000000 10 C 4.071983 3.180208 5.118874 3.692065 0.000000 11 C 2.494473 3.407062 3.081226 4.473206 2.667644 12 C 4.388663 4.113097 5.293084 4.859921 1.406903 13 C 3.739037 4.232294 4.403140 5.216243 2.387248 14 H 2.572943 4.128521 2.689542 5.249752 3.780718 15 H 4.870006 3.503751 5.994105 3.699088 1.102724 16 C 2.912530 3.246201 3.519365 4.026804 2.496540 17 H 3.829976 4.352568 4.193432 5.067107 3.202960 18 H 2.438296 2.936426 2.907680 3.661070 3.297824 19 C 3.760679 3.062142 4.655170 3.495024 1.484860 20 H 4.800686 4.140557 5.594582 4.422369 2.115481 21 H 3.771889 2.561442 4.717842 2.658929 2.150679 22 H 5.377245 4.998724 6.285559 5.668888 2.194753 23 H 4.418222 5.197933 4.899875 6.235447 3.403175 11 12 13 14 15 11 C 0.000000 12 C 2.418802 0.000000 13 C 1.442541 1.404505 0.000000 14 H 1.117186 3.399217 2.157380 0.000000 15 H 3.748137 2.174210 3.388089 4.864848 0.000000 16 C 1.510378 2.872133 2.468110 2.178768 3.489934 17 H 2.141113 3.343425 2.830808 2.467921 4.178180 18 H 2.165135 3.868645 3.418003 2.522706 4.175133 19 C 2.524294 2.480716 2.876463 3.497704 2.204523 20 H 3.291605 2.903509 3.406845 4.168680 2.605756 21 H 3.276639 3.405678 3.847136 4.191582 2.482989 22 H 3.430417 1.094815 2.184865 4.323310 2.536913 23 H 2.219820 2.189439 1.093747 2.480099 4.328909 16 17 18 19 20 16 C 0.000000 17 H 1.123379 0.000000 18 H 1.122276 1.806658 0.000000 19 C 1.522920 2.165536 2.183271 0.000000 20 H 2.172503 2.259287 2.890045 1.126560 0.000000 21 H 2.188245 2.932790 2.309960 1.123828 1.807221 22 H 3.945941 4.313632 4.959835 3.430107 3.667870 23 H 3.396557 3.551696 4.306313 3.938130 4.357404 21 22 23 21 H 0.000000 22 H 4.312014 0.000000 23 H 4.933282 2.554109 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 0.316095 0.641816 -1.185944 2 6 0 0.387889 -0.777215 -1.006706 3 8 0 2.152691 0.214258 0.239785 4 1 0 -0.013471 -1.522544 -1.702254 5 1 0 -0.539174 1.190816 -1.562694 6 6 0 1.601981 -1.030323 -0.149948 7 6 0 1.340236 1.250330 -0.328936 8 8 0 2.135770 -2.057680 0.245765 9 8 0 1.646220 2.401073 -0.036054 10 6 0 -1.830402 1.159941 -0.099585 11 6 0 -0.851114 -1.301812 0.212015 12 6 0 -2.601924 0.123467 -0.656230 13 6 0 -2.120953 -1.181713 -0.461788 14 1 0 -0.532447 -2.354642 0.407218 15 1 0 -2.030534 2.204432 -0.391111 16 6 0 -0.755056 -0.462331 1.463928 17 1 0 -1.374211 -0.957902 2.259564 18 1 0 0.305314 -0.448243 1.831244 19 6 0 -1.262577 0.958627 1.257565 20 1 0 -2.081762 1.172082 2.000874 21 1 0 -0.443992 1.703660 1.452077 22 1 0 -3.477945 0.321213 -1.282412 23 1 0 -2.634275 -2.054805 -0.874696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515845 0.8510578 0.6471781 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2448412748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.171279455564E-01 A.U. after 15 cycles Convg = 0.7983D-08 -V/T = 0.9999 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 0.029644397 0.019454090 0.009455494 2 6 0.036079906 0.012538814 0.006963227 3 8 0.005438769 0.003543667 -0.013090568 4 1 -0.022383903 -0.006967115 -0.004312970 5 1 -0.019528278 -0.014432452 -0.010991513 6 6 -0.013747844 -0.013335334 0.004447500 7 6 -0.011274405 0.000256771 0.000756608 8 8 0.003151144 -0.010788222 0.002132167 9 8 -0.001943107 0.011231203 -0.002857947 10 6 0.016899430 0.004803977 -0.002901363 11 6 0.010504547 0.007841312 -0.007492712 12 6 -0.018248419 0.019111698 0.009446588 13 6 0.005600461 -0.024505796 0.009222980 14 1 -0.001575901 -0.001197479 0.000236752 15 1 -0.003580612 -0.001100702 0.000195618 16 6 -0.002873485 -0.004315502 0.000014588 17 1 -0.000698694 0.000760830 0.000001643 18 1 0.000308290 -0.000601934 0.000492331 19 6 -0.007170734 0.000271766 0.000934701 20 1 -0.000046786 -0.000847770 0.000447090 21 1 -0.000527698 0.000256512 0.000160570 22 1 -0.001438566 -0.002146644 -0.001513218 23 1 -0.002588516 0.000168311 -0.001747567 ------------------------------------------------------------------- Cartesian Forces: Max 0.036079906 RMS 0.010284505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017900827 RMS 0.004004820 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.05428 0.00170 0.00251 0.00469 0.00574 Eigenvalues --- 0.00877 0.00913 0.01481 0.01614 0.01921 Eigenvalues --- 0.02016 0.02458 0.02632 0.03180 0.03297 Eigenvalues --- 0.03512 0.03550 0.03647 0.03722 0.03798 Eigenvalues --- 0.04082 0.04597 0.04860 0.05284 0.06053 Eigenvalues --- 0.06620 0.07019 0.07444 0.07554 0.08336 Eigenvalues --- 0.08362 0.08821 0.08962 0.09667 0.10454 Eigenvalues --- 0.11563 0.12350 0.14241 0.15946 0.18317 Eigenvalues --- 0.19097 0.21902 0.24843 0.26531 0.29015 Eigenvalues --- 0.29197 0.30270 0.32220 0.32247 0.32336 Eigenvalues --- 0.32596 0.33883 0.34998 0.36149 0.37341 Eigenvalues --- 0.37382 0.38524 0.40529 0.40545 0.41609 Eigenvalues --- 0.47732 0.92285 0.933761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D28 1 0.47566 0.42131 0.22325 -0.21254 0.20907 D27 D7 D12 D13 R10 1 0.19662 -0.19273 -0.18455 -0.15896 0.15269 RFO step: Lambda0=6.131680756D-03 Lambda=-2.60210583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.01769987 RMS(Int)= 0.00045948 Iteration 2 RMS(Cart)= 0.00049679 RMS(Int)= 0.00024317 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70629 -0.00784 0.00000 -0.02685 -0.02705 2.67924 R2 2.04826 0.00396 0.00000 0.00311 0.00310 2.05136 R3 2.77321 -0.00378 0.00000 0.00718 0.00722 2.78043 R4 4.65045 -0.00855 0.00000 0.04503 0.04494 4.69539 R5 2.07043 0.00265 0.00000 -0.00152 -0.00159 2.06884 R6 2.84849 -0.00127 0.00000 -0.00397 -0.00394 2.84455 R7 3.43057 -0.00617 0.00000 0.09621 0.09604 3.52662 R8 2.67525 -0.01790 0.00000 -0.02788 -0.02795 2.64730 R9 2.71027 -0.01322 0.00000 -0.03058 -0.03065 2.67962 R10 3.97058 0.00445 0.00000 0.10014 0.10029 4.07087 R11 3.68807 0.00354 0.00000 0.10135 0.10130 3.78937 R12 2.31210 -0.01024 0.00000 -0.00248 -0.00248 2.30962 R13 2.31722 -0.01087 0.00000 -0.00403 -0.00403 2.31319 R14 2.65866 -0.00577 0.00000 -0.02480 -0.02478 2.63388 R15 2.08385 0.00025 0.00000 -0.00077 -0.00077 2.08307 R16 2.80598 -0.00129 0.00000 -0.00132 -0.00141 2.80457 R17 2.72601 -0.00783 0.00000 -0.03581 -0.03562 2.69039 R18 2.11118 -0.00055 0.00000 -0.00581 -0.00581 2.10537 R19 2.85420 -0.00068 0.00000 -0.00751 -0.00738 2.84682 R20 2.65413 -0.01757 0.00000 -0.00185 -0.00161 2.65252 R21 2.06890 0.00144 0.00000 0.00341 0.00341 2.07232 R22 2.06688 0.00143 0.00000 0.00367 0.00367 2.07056 R23 2.12288 0.00002 0.00000 0.00110 0.00110 2.12398 R24 2.12079 0.00015 0.00000 0.00070 0.00070 2.12149 R25 2.87790 -0.00249 0.00000 -0.00014 -0.00009 2.87781 R26 2.12889 -0.00004 0.00000 0.00064 0.00064 2.12953 R27 2.12373 0.00016 0.00000 0.00052 0.00052 2.12425 A1 2.19561 0.00290 0.00000 0.02339 0.02288 2.21849 A2 1.87842 -0.00207 0.00000 -0.00384 -0.00404 1.87438 A3 1.76919 0.00062 0.00000 0.00868 0.00847 1.77766 A4 2.14555 0.00234 0.00000 0.00087 -0.00010 2.14545 A5 0.87440 0.00619 0.00000 0.03099 0.03084 0.90524 A6 1.83756 0.00197 0.00000 0.01409 0.01421 1.85177 A7 2.18493 -0.00200 0.00000 0.00933 0.00930 2.19423 A8 1.85240 -0.00317 0.00000 -0.00205 -0.00199 1.85042 A9 1.91361 0.00044 0.00000 -0.00417 -0.00426 1.90935 A10 2.14321 0.00025 0.00000 -0.01197 -0.01206 2.13115 A11 1.55038 0.00469 0.00000 0.01051 0.01047 1.56085 A12 1.69070 0.00529 0.00000 0.00068 0.00084 1.69154 A13 1.88132 0.00135 0.00000 0.00148 0.00134 1.88266 A14 1.89883 0.00218 0.00000 0.00453 0.00453 1.90336 A15 2.31342 0.00476 0.00000 0.00878 0.00877 2.32219 A16 2.07081 -0.00695 0.00000 -0.01325 -0.01326 2.05756 A17 1.90430 0.00156 0.00000 0.00262 0.00266 1.90696 A18 2.35006 0.00426 0.00000 0.00764 0.00762 2.35769 A19 2.02847 -0.00585 0.00000 -0.01021 -0.01023 2.01824 A20 1.71990 -0.00550 0.00000 -0.02668 -0.02637 1.69354 A21 1.81421 -0.00039 0.00000 -0.01251 -0.01264 1.80157 A22 1.61219 0.00086 0.00000 -0.02016 -0.01980 1.59239 A23 2.08711 0.00220 0.00000 0.01044 0.00995 2.09706 A24 2.06173 0.00091 0.00000 0.01476 0.01362 2.07535 A25 2.02578 -0.00061 0.00000 0.00402 0.00354 2.02932 A26 1.83709 -0.00348 0.00000 -0.03090 -0.03056 1.80653 A27 1.76700 -0.00016 0.00000 -0.01585 -0.01563 1.75137 A28 1.93096 -0.00052 0.00000 -0.02711 -0.02680 1.90416 A29 1.99453 0.00300 0.00000 0.02507 0.02422 2.01875 A30 1.97890 0.00117 0.00000 0.02353 0.02234 2.00124 A31 1.93995 -0.00049 0.00000 0.01473 0.01376 1.95370 A32 2.02867 0.00382 0.00000 0.01369 0.01348 2.04215 A33 2.13178 -0.00290 0.00000 -0.00438 -0.00434 2.12745 A34 2.11887 -0.00093 0.00000 -0.01073 -0.01068 2.10819 A35 2.03028 0.00228 0.00000 0.01001 0.00998 2.04025 A36 2.12118 -0.00194 0.00000 -0.00163 -0.00175 2.11943 A37 2.12801 -0.00038 0.00000 -0.01029 -0.01037 2.11764 A38 1.88263 -0.00038 0.00000 -0.00485 -0.00478 1.87785 A39 1.91596 0.00057 0.00000 0.00344 0.00341 1.91937 A40 1.96610 -0.00030 0.00000 0.00498 0.00491 1.97101 A41 1.86971 -0.00016 0.00000 -0.00220 -0.00221 1.86750 A42 1.90065 0.00000 0.00000 0.00135 0.00128 1.90193 A43 1.92571 0.00026 0.00000 -0.00313 -0.00303 1.92268 A44 1.95821 -0.00187 0.00000 0.00730 0.00698 1.96518 A45 1.87475 0.00037 0.00000 -0.00251 -0.00246 1.87229 A46 1.92501 0.00079 0.00000 -0.00075 -0.00062 1.92439 A47 1.90679 -0.00005 0.00000 -0.00266 -0.00263 1.90417 A48 1.93089 0.00120 0.00000 0.00019 0.00033 1.93123 A49 1.86486 -0.00040 0.00000 -0.00215 -0.00221 1.86265 D1 0.71108 -0.00053 0.00000 -0.02610 -0.02643 0.68465 D2 -2.89529 -0.01084 0.00000 -0.03996 -0.04040 -2.93569 D3 -1.08679 -0.00608 0.00000 -0.04169 -0.04194 -1.12874 D4 -2.80030 0.00861 0.00000 0.02977 0.02983 -2.77048 D5 -0.12349 -0.00170 0.00000 0.01591 0.01586 -0.10763 D6 1.68501 0.00306 0.00000 0.01418 0.01431 1.69932 D7 1.55878 0.00687 0.00000 0.01197 0.01202 1.57080 D8 -2.04759 -0.00345 0.00000 -0.00189 -0.00195 -2.04954 D9 -0.23909 0.00132 0.00000 -0.00362 -0.00350 -0.24259 D10 0.12994 -0.00004 0.00000 -0.02080 -0.02079 0.10916 D11 -3.04220 -0.00164 0.00000 -0.01884 -0.01867 -3.06087 D12 2.91476 0.00896 0.00000 0.03901 0.03860 2.95336 D13 -0.25738 0.00736 0.00000 0.04097 0.04072 -0.21666 D14 2.00670 0.00069 0.00000 -0.00667 -0.00689 1.99981 D15 -1.16544 -0.00091 0.00000 -0.00471 -0.00477 -1.17021 D16 -0.79019 -0.00001 0.00000 0.00287 0.00304 -0.78715 D17 -2.94538 -0.00008 0.00000 0.00643 0.00641 -2.93897 D18 1.28510 0.00037 0.00000 0.01052 0.01047 1.29558 D19 1.43620 0.00096 0.00000 0.01481 0.01493 1.45113 D20 -0.71898 0.00089 0.00000 0.01836 0.01829 -0.70069 D21 -2.77169 0.00134 0.00000 0.02246 0.02236 -2.74933 D22 -2.74551 0.00136 0.00000 -0.00083 -0.00060 -2.74611 D23 1.38249 0.00129 0.00000 0.00273 0.00276 1.38525 D24 -0.67022 0.00174 0.00000 0.00682 0.00683 -0.66339 D25 0.07711 0.00367 0.00000 -0.00404 -0.00415 0.07296 D26 -3.08241 0.00304 0.00000 -0.00025 -0.00027 -3.08268 D27 2.76779 -0.00705 0.00000 -0.01050 -0.01054 2.75725 D28 -0.39173 -0.00767 0.00000 -0.00671 -0.00666 -0.39839 D29 -1.89140 0.00206 0.00000 0.00070 0.00060 -1.89079 D30 1.23227 0.00144 0.00000 0.00449 0.00448 1.23675 D31 1.26500 -0.00285 0.00000 -0.00091 -0.00086 1.26413 D32 -2.93674 -0.00094 0.00000 0.00829 0.00823 -2.92851 D33 -0.87897 -0.00180 0.00000 0.00530 0.00505 -0.87393 D34 -0.95518 -0.00281 0.00000 -0.01461 -0.01449 -0.96966 D35 1.12627 -0.00090 0.00000 -0.00541 -0.00539 1.12087 D36 -3.09915 -0.00176 0.00000 -0.00839 -0.00858 -3.10772 D37 -3.10026 -0.00396 0.00000 -0.00394 -0.00377 -3.10403 D38 -1.01881 -0.00204 0.00000 0.00526 0.00532 -1.01349 D39 1.03896 -0.00291 0.00000 0.00227 0.00214 1.04110 D40 0.00234 -0.00366 0.00000 -0.00816 -0.00812 -0.00579 D41 -3.12421 -0.00326 0.00000 -0.01158 -0.01156 -3.13577 D42 -0.08030 0.00232 0.00000 0.01813 0.01806 -0.06224 D43 3.08553 0.00342 0.00000 0.01628 0.01610 3.10162 D44 0.97347 0.00156 0.00000 0.01613 0.01633 0.98981 D45 -2.07487 0.00164 0.00000 0.03379 0.03386 -2.04101 D46 2.91848 -0.00174 0.00000 -0.01287 -0.01288 2.90560 D47 -0.12987 -0.00166 0.00000 0.00479 0.00465 -0.12522 D48 -0.72543 0.00344 0.00000 0.05106 0.05132 -0.67411 D49 2.50941 0.00352 0.00000 0.06872 0.06885 2.57826 D50 -1.07151 0.00027 0.00000 -0.01133 -0.01146 -1.08297 D51 3.11590 0.00120 0.00000 -0.01078 -0.01078 3.10512 D52 1.08964 0.00106 0.00000 -0.00640 -0.00644 1.08320 D53 0.69120 -0.00541 0.00000 -0.05082 -0.05096 0.64024 D54 -1.40458 -0.00448 0.00000 -0.05027 -0.05027 -1.45485 D55 2.85235 -0.00462 0.00000 -0.04589 -0.04594 2.80641 D56 -2.93529 0.00037 0.00000 0.01258 0.01248 -2.92280 D57 1.25212 0.00131 0.00000 0.01313 0.01317 1.26529 D58 -0.77414 0.00116 0.00000 0.01752 0.01750 -0.75664 D59 -1.28417 -0.00061 0.00000 -0.00278 -0.00298 -1.28715 D60 1.76652 -0.00106 0.00000 -0.02663 -0.02680 1.73972 D61 3.07628 0.00023 0.00000 0.02256 0.02286 3.09914 D62 -0.15621 -0.00022 0.00000 -0.00129 -0.00097 -0.15717 D63 0.82872 -0.00291 0.00000 -0.04328 -0.04373 0.78499 D64 -2.40377 -0.00335 0.00000 -0.06714 -0.06756 -2.47133 D65 -2.93079 -0.00037 0.00000 0.00327 0.00328 -2.92751 D66 -0.89915 -0.00047 0.00000 -0.00022 -0.00021 -0.89936 D67 1.25423 0.00007 0.00000 0.00177 0.00188 1.25611 D68 1.29323 0.00365 0.00000 0.04584 0.04608 1.33931 D69 -2.95832 0.00355 0.00000 0.04234 0.04259 -2.91573 D70 -0.80494 0.00409 0.00000 0.04434 0.04468 -0.76026 D71 -0.98199 -0.00112 0.00000 -0.02300 -0.02314 -1.00513 D72 1.04965 -0.00122 0.00000 -0.02650 -0.02663 1.02301 D73 -3.08016 -0.00069 0.00000 -0.02450 -0.02454 -3.10470 D74 -0.06547 -0.00042 0.00000 -0.00097 -0.00106 -0.06653 D75 -3.11578 0.00012 0.00000 0.02249 0.02226 -3.09353 D76 2.98362 -0.00061 0.00000 -0.01813 -0.01803 2.96558 D77 -0.06669 -0.00007 0.00000 0.00533 0.00528 -0.06141 D78 0.07583 0.00009 0.00000 -0.00160 -0.00150 0.07433 D79 2.15287 -0.00065 0.00000 -0.00193 -0.00195 2.15092 D80 -2.08203 -0.00047 0.00000 -0.00605 -0.00603 -2.08806 D81 -2.01193 0.00075 0.00000 0.00042 0.00053 -2.01140 D82 0.06511 0.00001 0.00000 0.00010 0.00008 0.06519 D83 2.11339 0.00020 0.00000 -0.00403 -0.00400 2.10939 D84 2.22378 0.00080 0.00000 0.00410 0.00419 2.22797 D85 -1.98236 0.00006 0.00000 0.00377 0.00374 -1.97862 D86 0.06592 0.00024 0.00000 -0.00035 -0.00033 0.06558 Item Value Threshold Converged? Maximum Force 0.017901 0.000450 NO RMS Force 0.004005 0.000300 NO Maximum Displacement 0.083388 0.001800 NO RMS Displacement 0.017681 0.001200 NO Predicted change in Energy=-6.679935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.575409 8.822901 -1.753493 2 6 0 -8.870665 10.190603 -1.982311 3 8 0 -9.470851 9.680242 0.250285 4 1 0 -9.079964 10.645078 -2.956064 5 1 0 -7.963101 8.172882 -2.370697 6 6 0 -9.496475 10.698829 -0.711130 7 6 0 -8.867753 8.540410 -0.339430 8 8 0 -9.977640 11.775613 -0.390527 9 8 0 -8.732930 7.571910 0.396927 10 6 0 -6.099881 8.792964 -1.964574 11 6 0 -7.298661 11.190539 -1.874374 12 6 0 -6.017467 9.572186 -3.117252 13 6 0 -6.603293 10.846798 -3.068195 14 1 0 -7.719306 12.221646 -1.840818 15 1 0 -5.863303 7.717111 -2.005432 16 6 0 -6.575357 10.836032 -0.601343 17 1 0 -5.765396 11.599824 -0.446830 18 1 0 -7.274986 10.918114 0.272794 19 6 0 -5.947030 9.449431 -0.642345 20 1 0 -4.842268 9.539037 -0.438943 21 1 0 -6.373185 8.796960 0.167769 22 1 0 -5.610862 9.177008 -4.055915 23 1 0 -6.619081 11.500800 -3.947155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417795 0.000000 3 O 2.356263 2.367526 0.000000 4 H 2.240777 1.094782 3.371109 0.000000 5 H 1.085535 2.246266 3.378608 2.775209 0.000000 6 C 2.335378 1.505269 1.400891 2.283879 3.389072 7 C 1.471339 2.328562 1.417994 3.364734 2.253779 8 O 3.541530 2.504282 2.249011 2.943793 4.578112 9 O 2.492809 3.540805 2.238548 4.561507 2.934885 10 C 2.484691 3.103378 4.129929 3.646131 2.005250 11 C 2.692658 1.866205 3.393168 2.154211 3.129548 12 C 2.994049 3.132294 4.824712 3.248994 2.510157 13 C 3.116704 2.598213 4.538288 2.487401 3.079839 14 H 3.505995 2.338970 3.728184 2.362357 4.090562 15 H 2.939687 3.893959 4.685782 4.452369 2.179518 16 C 3.062736 2.755374 3.231874 3.442997 3.485515 17 H 4.161110 3.739827 4.230977 4.265461 4.502789 18 H 3.191685 2.856740 2.520845 3.709180 3.872706 19 C 2.921569 3.300377 3.642442 4.074082 2.946408 20 H 4.022093 4.362855 4.681748 5.051465 3.916332 21 H 2.922620 3.578057 3.222194 4.527751 3.059595 22 H 3.770288 3.994185 5.804836 3.924228 3.062883 23 H 3.976244 3.262952 5.391246 2.787555 3.920032 6 7 8 9 10 6 C 0.000000 7 C 2.278645 0.000000 8 O 1.222198 3.420672 0.000000 9 O 3.404176 1.224088 4.454268 0.000000 10 C 4.091491 3.219626 5.139148 3.741739 0.000000 11 C 2.534819 3.441117 3.117859 4.506708 2.682085 12 C 4.377471 4.111567 5.288959 4.870760 1.393788 13 C 3.734723 4.230055 4.406679 5.221812 2.385296 14 H 2.598749 4.138187 2.720729 5.258800 3.793905 15 H 4.875018 3.532719 6.000594 3.745287 1.102314 16 C 2.926399 3.254774 3.535927 4.038088 2.501720 17 H 3.847415 4.358459 4.216287 5.073685 3.208409 18 H 2.439509 2.926636 2.911981 3.652136 3.301962 19 C 3.763548 3.073874 4.660510 3.516591 1.484116 20 H 4.804254 4.148697 5.601488 4.439090 2.113236 21 H 3.760920 2.558503 4.709158 2.668644 2.149791 22 H 5.348039 4.982454 6.265506 5.670225 2.181819 23 H 4.403909 5.180358 4.899494 6.227005 3.395964 11 12 13 14 15 11 C 0.000000 12 C 2.409413 0.000000 13 C 1.423693 1.403651 0.000000 14 H 1.114114 3.397819 2.154564 0.000000 15 H 3.760602 2.168228 3.387032 4.874697 0.000000 16 C 1.506470 2.870252 2.467034 2.182852 3.493731 17 H 2.134549 3.362442 2.853187 2.479442 4.185007 18 H 2.164511 3.858146 3.408587 2.522691 4.174876 19 C 2.525126 2.478950 2.875424 3.501782 2.205889 20 H 3.289649 2.924984 3.424094 4.176002 2.610712 21 H 3.279646 3.393947 3.837480 4.192248 2.479689 22 H 3.414980 1.096622 2.179153 4.315322 2.529724 23 H 2.203295 2.184086 1.095691 2.483298 4.319466 16 17 18 19 20 16 C 0.000000 17 H 1.123962 0.000000 18 H 1.122646 1.805948 0.000000 19 C 1.522872 2.166889 2.181280 0.000000 20 H 2.170753 2.258112 2.885575 1.126899 0.000000 21 H 2.188658 2.933119 2.307287 1.124105 1.806235 22 H 3.951794 4.349645 4.953633 3.440883 3.715412 23 H 3.411493 3.604284 4.310186 3.947345 4.394671 21 22 23 21 H 0.000000 22 H 4.308721 0.000000 23 H 4.929890 2.535418 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 0.316585 0.633927 -1.178921 2 6 0 0.388527 -0.771897 -1.009737 3 8 0 2.146225 0.202516 0.241741 4 1 0 0.005217 -1.520464 -1.710643 5 1 0 -0.513401 1.203003 -1.585938 6 6 0 1.598376 -1.025594 -0.150820 7 6 0 1.355604 1.233237 -0.326802 8 8 0 2.140135 -2.046482 0.246739 9 8 0 1.685885 2.375525 -0.036137 10 6 0 -1.855078 1.167798 -0.096075 11 6 0 -0.890038 -1.312305 0.237642 12 6 0 -2.591021 0.132657 -0.670110 13 6 0 -2.120103 -1.173741 -0.465667 14 1 0 -0.556715 -2.358690 0.425321 15 1 0 -2.038148 2.211650 -0.399315 16 6 0 -0.770282 -0.453883 1.469803 17 1 0 -1.382354 -0.935500 2.280174 18 1 0 0.294210 -0.441034 1.826210 19 6 0 -1.268248 0.968770 1.252488 20 1 0 -2.075258 1.196047 2.005469 21 1 0 -0.441792 1.709628 1.430570 22 1 0 -3.437646 0.325814 -1.339808 23 1 0 -2.618011 -2.036735 -0.921590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589453 0.8448619 0.6467279 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2865819036 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.234750070705E-01 A.U. after 15 cycles Convg = 0.3277D-08 -V/T = 0.9998 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 0.025238010 0.014240822 0.007303629 2 6 0.019823033 0.005229997 0.002498879 3 8 0.000124366 0.003078258 0.000221852 4 1 -0.016651935 -0.005083100 -0.003384471 5 1 -0.019076317 -0.011550804 -0.008602059 6 6 -0.011671050 -0.001386756 -0.001653119 7 6 -0.005158879 -0.008227868 -0.002595452 8 8 0.001570391 -0.004916364 0.001072043 9 8 -0.000058281 0.004874072 -0.001475931 10 6 0.017875680 0.004058554 -0.001474453 11 6 0.016102012 0.013295613 -0.003455200 12 6 -0.011048850 0.007971554 0.005475394 13 6 0.002375675 -0.012873452 0.005363703 14 1 -0.002349909 -0.001136114 0.000275800 15 1 -0.002522157 -0.000785462 0.000310071 16 6 -0.003204882 -0.004408954 0.000812068 17 1 -0.000555741 0.000565926 0.000003790 18 1 0.000293050 -0.000393595 0.000336883 19 6 -0.006259754 -0.000154035 0.001392004 20 1 -0.000121898 -0.000843910 0.000345636 21 1 -0.000560478 0.000479543 0.000066825 22 1 -0.001689269 -0.001816264 -0.001291317 23 1 -0.002472818 -0.000217662 -0.001546577 ------------------------------------------------------------------- Cartesian Forces: Max 0.025238010 RMS 0.007437547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008479126 RMS 0.002290011 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07545 0.00154 0.00180 0.00281 0.00544 Eigenvalues --- 0.00906 0.00982 0.01478 0.01564 0.01897 Eigenvalues --- 0.02009 0.02471 0.02625 0.03164 0.03294 Eigenvalues --- 0.03497 0.03545 0.03640 0.03713 0.03797 Eigenvalues --- 0.04076 0.04579 0.04855 0.05251 0.06063 Eigenvalues --- 0.06604 0.07011 0.07447 0.07538 0.08310 Eigenvalues --- 0.08478 0.08780 0.08932 0.09688 0.10434 Eigenvalues --- 0.12088 0.12321 0.14345 0.16071 0.18334 Eigenvalues --- 0.19502 0.22078 0.25190 0.26491 0.29068 Eigenvalues --- 0.29186 0.30252 0.32220 0.32249 0.32336 Eigenvalues --- 0.32654 0.33883 0.35129 0.36392 0.37338 Eigenvalues --- 0.37473 0.38521 0.40526 0.40545 0.41735 Eigenvalues --- 0.48036 0.92286 0.934751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.50447 0.42059 0.22647 0.19345 0.17315 D28 D4 D2 D27 D7 1 0.17024 -0.16386 0.16172 0.15801 -0.15564 RFO step: Lambda0=2.098836731D-04 Lambda=-2.22430592D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.01659150 RMS(Int)= 0.00052386 Iteration 2 RMS(Cart)= 0.00042590 RMS(Int)= 0.00032277 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00032277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67924 -0.00179 0.00000 -0.00900 -0.00876 2.67048 R2 2.05136 0.00218 0.00000 0.00222 0.00224 2.05360 R3 2.78043 -0.00116 0.00000 -0.00275 -0.00259 2.77784 R4 4.69539 -0.00449 0.00000 -0.02194 -0.02207 4.67332 R5 2.06884 0.00107 0.00000 -0.00056 -0.00061 2.06823 R6 2.84455 0.00179 0.00000 0.00249 0.00254 2.84708 R7 3.52662 0.00009 0.00000 0.03752 0.03742 3.56404 R8 2.64730 -0.00295 0.00000 -0.00731 -0.00762 2.63968 R9 2.67962 0.00042 0.00000 0.04787 0.04763 2.72725 R10 4.07087 0.00603 0.00000 0.08960 0.08970 4.16057 R11 3.78937 0.00506 0.00000 0.10098 0.10107 3.89045 R12 2.30962 -0.00467 0.00000 -0.00036 -0.00036 2.30926 R13 2.31319 -0.00475 0.00000 -0.00418 -0.00418 2.30901 R14 2.63388 -0.00334 0.00000 -0.01026 -0.01031 2.62357 R15 2.08307 0.00021 0.00000 -0.00100 -0.00100 2.08207 R16 2.80457 0.00018 0.00000 -0.00001 -0.00008 2.80449 R17 2.69039 -0.00416 0.00000 -0.01495 -0.01485 2.67554 R18 2.10537 -0.00016 0.00000 -0.00364 -0.00364 2.10173 R19 2.84682 0.00051 0.00000 -0.00309 -0.00299 2.84382 R20 2.65252 -0.00728 0.00000 0.00130 0.00137 2.65389 R21 2.07232 0.00113 0.00000 0.00201 0.00201 2.07432 R22 2.07056 0.00115 0.00000 0.00211 0.00211 2.07267 R23 2.12398 -0.00002 0.00000 0.00051 0.00051 2.12449 R24 2.12149 0.00005 0.00000 0.00032 0.00032 2.12182 R25 2.87781 -0.00027 0.00000 0.00054 0.00058 2.87839 R26 2.12953 -0.00012 0.00000 -0.00019 -0.00019 2.12934 R27 2.12425 -0.00002 0.00000 -0.00015 -0.00015 2.12411 A1 2.21849 0.00204 0.00000 0.02440 0.02263 2.24112 A2 1.87438 0.00018 0.00000 0.00996 0.00953 1.88391 A3 1.77766 0.00063 0.00000 0.00839 0.00823 1.78589 A4 2.14545 -0.00003 0.00000 -0.00598 -0.00837 2.13708 A5 0.90524 0.00481 0.00000 0.06069 0.06026 0.96550 A6 1.85177 0.00089 0.00000 0.00920 0.00939 1.86116 A7 2.19423 -0.00150 0.00000 -0.00522 -0.00593 2.18829 A8 1.85042 -0.00053 0.00000 0.00366 0.00369 1.85411 A9 1.90935 0.00004 0.00000 0.00123 0.00123 1.91058 A10 2.13115 -0.00117 0.00000 -0.02338 -0.02415 2.10700 A11 1.56085 0.00302 0.00000 0.03212 0.03236 1.59321 A12 1.69154 0.00339 0.00000 0.01278 0.01290 1.70445 A13 1.88266 -0.00018 0.00000 -0.00434 -0.00458 1.87808 A14 1.90336 0.00022 0.00000 0.00410 0.00421 1.90757 A15 2.32219 0.00268 0.00000 -0.00242 -0.00247 2.31972 A16 2.05756 -0.00290 0.00000 -0.00169 -0.00174 2.05582 A17 1.90696 0.00025 0.00000 -0.01187 -0.01155 1.89541 A18 2.35769 0.00158 0.00000 0.00781 0.00764 2.36533 A19 2.01824 -0.00185 0.00000 0.00406 0.00390 2.02214 A20 1.69354 -0.00320 0.00000 -0.01804 -0.01791 1.67562 A21 1.80157 -0.00070 0.00000 -0.01087 -0.01099 1.79059 A22 1.59239 -0.00017 0.00000 -0.00738 -0.00719 1.58520 A23 2.09706 0.00080 0.00000 0.00143 0.00116 2.09822 A24 2.07535 0.00093 0.00000 0.01019 0.00974 2.08510 A25 2.02932 0.00005 0.00000 0.00426 0.00414 2.03346 A26 1.80653 -0.00256 0.00000 -0.02403 -0.02388 1.78265 A27 1.75137 -0.00009 0.00000 -0.00539 -0.00527 1.74610 A28 1.90416 -0.00185 0.00000 -0.02214 -0.02200 1.88217 A29 2.01875 0.00194 0.00000 0.01652 0.01611 2.03486 A30 2.00124 0.00135 0.00000 0.01543 0.01478 2.01602 A31 1.95370 0.00033 0.00000 0.00917 0.00871 1.96241 A32 2.04215 0.00263 0.00000 0.00847 0.00836 2.05051 A33 2.12745 -0.00210 0.00000 -0.00491 -0.00488 2.12256 A34 2.10819 -0.00053 0.00000 -0.00469 -0.00465 2.10353 A35 2.04025 0.00110 0.00000 0.00406 0.00408 2.04433 A36 2.11943 -0.00108 0.00000 -0.00157 -0.00166 2.11777 A37 2.11764 -0.00006 0.00000 -0.00435 -0.00442 2.11321 A38 1.87785 -0.00053 0.00000 -0.00394 -0.00392 1.87393 A39 1.91937 0.00042 0.00000 0.00189 0.00184 1.92122 A40 1.97101 0.00018 0.00000 0.00479 0.00483 1.97583 A41 1.86750 -0.00008 0.00000 -0.00136 -0.00135 1.86614 A42 1.90193 -0.00014 0.00000 0.00178 0.00172 1.90365 A43 1.92268 0.00012 0.00000 -0.00348 -0.00344 1.91924 A44 1.96518 -0.00090 0.00000 0.00302 0.00286 1.96805 A45 1.87229 0.00018 0.00000 0.00051 0.00051 1.87281 A46 1.92439 0.00043 0.00000 -0.00069 -0.00060 1.92379 A47 1.90417 -0.00039 0.00000 -0.00131 -0.00129 1.90288 A48 1.93123 0.00089 0.00000 -0.00066 -0.00059 1.93063 A49 1.86265 -0.00021 0.00000 -0.00107 -0.00109 1.86156 D1 0.68465 -0.00159 0.00000 -0.02962 -0.03025 0.65440 D2 -2.93569 -0.00848 0.00000 -0.08746 -0.08829 -3.02398 D3 -1.12874 -0.00488 0.00000 -0.07102 -0.07164 -1.20038 D4 -2.77048 0.00578 0.00000 0.06476 0.06518 -2.70530 D5 -0.10763 -0.00111 0.00000 0.00691 0.00714 -0.10049 D6 1.69932 0.00249 0.00000 0.02335 0.02378 1.72311 D7 1.57080 0.00447 0.00000 0.04763 0.04784 1.61863 D8 -2.04954 -0.00242 0.00000 -0.01021 -0.01020 -2.05975 D9 -0.24259 0.00118 0.00000 0.00623 0.00644 -0.23615 D10 0.10916 -0.00034 0.00000 -0.01727 -0.01721 0.09195 D11 -3.06087 -0.00153 0.00000 -0.01776 -0.01752 -3.07839 D12 2.95336 0.00710 0.00000 0.07878 0.07788 3.03124 D13 -0.21666 0.00591 0.00000 0.07829 0.07757 -0.13909 D14 1.99981 0.00083 0.00000 0.00014 0.00018 1.99999 D15 -1.17021 -0.00036 0.00000 -0.00035 -0.00013 -1.17034 D16 -0.78715 -0.00038 0.00000 -0.00992 -0.00991 -0.79706 D17 -2.93897 0.00014 0.00000 -0.00164 -0.00178 -2.94075 D18 1.29558 0.00024 0.00000 -0.00244 -0.00262 1.29296 D19 1.45113 0.00010 0.00000 -0.00607 -0.00597 1.44516 D20 -0.70069 0.00062 0.00000 0.00221 0.00216 -0.69853 D21 -2.74933 0.00072 0.00000 0.00141 0.00133 -2.74800 D22 -2.74611 -0.00114 0.00000 -0.02735 -0.02710 -2.77321 D23 1.38525 -0.00062 0.00000 -0.01907 -0.01897 1.36628 D24 -0.66339 -0.00052 0.00000 -0.01987 -0.01980 -0.68319 D25 0.07296 0.00231 0.00000 0.00404 0.00400 0.07697 D26 -3.08268 0.00187 0.00000 0.00331 0.00327 -3.07941 D27 2.75725 -0.00439 0.00000 -0.04543 -0.04507 2.71218 D28 -0.39839 -0.00483 0.00000 -0.04616 -0.04580 -0.44419 D29 -1.89079 0.00118 0.00000 -0.00281 -0.00301 -1.89380 D30 1.23675 0.00073 0.00000 -0.00354 -0.00374 1.23301 D31 1.26413 -0.00220 0.00000 -0.01054 -0.01050 1.25364 D32 -2.92851 -0.00102 0.00000 -0.00302 -0.00312 -2.93164 D33 -0.87393 -0.00141 0.00000 -0.00390 -0.00417 -0.87810 D34 -0.96966 -0.00190 0.00000 -0.01926 -0.01902 -0.98869 D35 1.12087 -0.00072 0.00000 -0.01174 -0.01165 1.10922 D36 -3.10772 -0.00111 0.00000 -0.01263 -0.01270 -3.12042 D37 -3.10403 -0.00136 0.00000 -0.00090 -0.00069 -3.10472 D38 -1.01349 -0.00017 0.00000 0.00662 0.00668 -1.00681 D39 1.04110 -0.00056 0.00000 0.00573 0.00563 1.04673 D40 -0.00579 -0.00255 0.00000 -0.01454 -0.01440 -0.02019 D41 -3.13577 -0.00223 0.00000 -0.01392 -0.01378 3.13364 D42 -0.06224 0.00185 0.00000 0.02004 0.01984 -0.04240 D43 3.10162 0.00273 0.00000 0.02029 0.01995 3.12158 D44 0.98981 0.00163 0.00000 0.01596 0.01605 1.00585 D45 -2.04101 0.00169 0.00000 0.02771 0.02772 -2.01329 D46 2.90560 -0.00106 0.00000 -0.00860 -0.00851 2.89709 D47 -0.12522 -0.00101 0.00000 0.00315 0.00316 -0.12206 D48 -0.67411 0.00347 0.00000 0.03292 0.03301 -0.64110 D49 2.57826 0.00353 0.00000 0.04467 0.04468 2.62294 D50 -1.08297 -0.00076 0.00000 -0.00829 -0.00838 -1.09135 D51 3.10512 0.00015 0.00000 -0.00882 -0.00884 3.09628 D52 1.08320 0.00007 0.00000 -0.00747 -0.00752 1.07568 D53 0.64024 -0.00442 0.00000 -0.03205 -0.03210 0.60814 D54 -1.45485 -0.00352 0.00000 -0.03257 -0.03257 -1.48742 D55 2.80641 -0.00360 0.00000 -0.03123 -0.03125 2.77516 D56 -2.92280 0.00011 0.00000 0.00711 0.00710 -2.91570 D57 1.26529 0.00102 0.00000 0.00658 0.00664 1.27192 D58 -0.75664 0.00094 0.00000 0.00793 0.00796 -0.74868 D59 -1.28715 -0.00010 0.00000 0.00335 0.00327 -1.28389 D60 1.73972 -0.00054 0.00000 -0.01506 -0.01513 1.72459 D61 3.09914 0.00070 0.00000 0.01701 0.01717 3.11631 D62 -0.15717 0.00027 0.00000 -0.00140 -0.00123 -0.15840 D63 0.78499 -0.00333 0.00000 -0.03128 -0.03148 0.75351 D64 -2.47133 -0.00376 0.00000 -0.04969 -0.04987 -2.52120 D65 -2.92751 -0.00033 0.00000 -0.00242 -0.00241 -2.92991 D66 -0.89936 -0.00050 0.00000 -0.00524 -0.00524 -0.90459 D67 1.25611 0.00010 0.00000 -0.00493 -0.00486 1.25125 D68 1.33931 0.00332 0.00000 0.03335 0.03347 1.37278 D69 -2.91573 0.00314 0.00000 0.03052 0.03064 -2.88509 D70 -0.76026 0.00374 0.00000 0.03084 0.03102 -0.72924 D71 -1.00513 -0.00129 0.00000 -0.01644 -0.01649 -1.02162 D72 1.02301 -0.00147 0.00000 -0.01926 -0.01932 1.00370 D73 -3.10470 -0.00087 0.00000 -0.01895 -0.01894 -3.12364 D74 -0.06653 -0.00011 0.00000 0.00027 0.00024 -0.06629 D75 -3.09353 0.00039 0.00000 0.01847 0.01839 -3.07514 D76 2.96558 -0.00027 0.00000 -0.01137 -0.01133 2.95426 D77 -0.06141 0.00023 0.00000 0.00683 0.00682 -0.05459 D78 0.07433 -0.00009 0.00000 -0.00230 -0.00221 0.07212 D79 2.15092 -0.00069 0.00000 -0.00064 -0.00064 2.15029 D80 -2.08806 -0.00066 0.00000 -0.00311 -0.00308 -2.09114 D81 -2.01140 0.00056 0.00000 -0.00159 -0.00153 -2.01293 D82 0.06519 -0.00004 0.00000 0.00006 0.00005 0.06524 D83 2.10939 -0.00001 0.00000 -0.00241 -0.00240 2.10700 D84 2.22797 0.00067 0.00000 0.00100 0.00107 2.22904 D85 -1.97862 0.00008 0.00000 0.00265 0.00265 -1.97597 D86 0.06558 0.00010 0.00000 0.00018 0.00021 0.06579 Item Value Threshold Converged? Maximum Force 0.008479 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.070184 0.001800 NO RMS Displacement 0.016585 0.001200 NO Predicted change in Energy=-7.020186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.548753 8.832697 -1.754221 2 6 0 -8.851768 10.194799 -1.977558 3 8 0 -9.473097 9.683313 0.250501 4 1 0 -9.103728 10.637344 -2.946328 5 1 0 -7.990113 8.152118 -2.391163 6 6 0 -9.496457 10.695926 -0.711412 7 6 0 -8.858876 8.524047 -0.350878 8 8 0 -9.990657 11.768572 -0.397570 9 8 0 -8.741484 7.547017 0.373424 10 6 0 -6.084411 8.799805 -1.958499 11 6 0 -7.269340 11.215792 -1.874974 12 6 0 -6.023981 9.569887 -3.112097 13 6 0 -6.600866 10.849553 -3.068121 14 1 0 -7.701273 12.240109 -1.840678 15 1 0 -5.861108 7.721652 -1.999143 16 6 0 -6.564446 10.846600 -0.597670 17 1 0 -5.752740 11.606289 -0.430643 18 1 0 -7.271918 10.928005 0.270416 19 6 0 -5.944466 9.455798 -0.634654 20 1 0 -4.842081 9.539103 -0.416747 21 1 0 -6.383696 8.805143 0.169812 22 1 0 -5.648002 9.160068 -4.058457 23 1 0 -6.641603 11.483278 -3.962393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413160 0.000000 3 O 2.365771 2.368949 0.000000 4 H 2.232905 1.094460 3.356534 0.000000 5 H 1.086720 2.255230 3.394436 2.779333 0.000000 6 C 2.336069 1.506612 1.396856 2.269916 3.400235 7 C 1.469970 2.331855 1.443199 3.355940 2.248520 8 O 3.541039 2.504035 2.244141 2.926172 4.588608 9 O 2.493390 3.542602 2.261444 4.549955 2.928080 10 C 2.473013 3.099135 4.140466 3.669964 2.058736 11 C 2.707512 1.886009 3.423840 2.201677 3.189367 12 C 2.960025 3.110317 4.818333 3.263707 2.528930 13 C 3.096499 2.585458 4.541264 2.514794 3.108767 14 H 3.512286 2.350674 3.748279 2.399625 4.134988 15 H 2.918534 3.880847 4.685668 4.462399 2.207179 16 C 3.054650 2.749687 3.245440 3.465247 3.536859 17 H 4.154800 3.740218 4.242977 4.300773 4.558593 18 H 3.181161 2.843749 2.528803 3.713147 3.912206 19 C 2.902411 3.286627 3.645065 4.089110 2.994924 20 H 4.003406 4.352431 4.681060 5.076076 3.966377 21 H 2.896572 3.554395 3.212801 4.523921 3.092832 22 H 3.719009 3.957894 5.785522 3.919339 3.046525 23 H 3.941932 3.237990 5.385695 2.794648 3.922227 6 7 8 9 10 6 C 0.000000 7 C 2.292062 0.000000 8 O 1.222007 3.436575 0.000000 9 O 3.415038 1.221877 4.469496 0.000000 10 C 4.097873 3.218407 5.148673 3.750651 0.000000 11 C 2.565967 3.477784 3.145449 4.547792 2.692216 12 C 4.369135 4.093255 5.285583 4.860626 1.388333 13 C 3.736593 4.229656 4.412156 5.228118 2.387353 14 H 2.623438 4.167572 2.747032 5.292391 3.803132 15 H 4.870351 3.513862 5.999648 3.735792 1.101785 16 C 2.938082 3.274075 3.553729 4.070598 2.504328 17 H 3.863031 4.376603 4.241152 5.104587 3.212585 18 H 2.442626 2.946770 2.923064 3.687997 3.302646 19 C 3.763037 3.072860 4.666561 3.533125 1.484074 20 H 4.805026 4.143587 5.610591 4.449508 2.113514 21 H 3.747118 2.544926 4.702552 2.680206 2.149257 22 H 5.326554 4.945743 6.250203 5.640313 2.174872 23 H 4.397613 5.168790 4.899543 6.221171 3.395156 11 12 13 14 15 11 C 0.000000 12 C 2.406324 0.000000 13 C 1.415835 1.404377 0.000000 14 H 1.112190 3.399985 2.156654 0.000000 15 H 3.769291 2.163601 3.387288 4.881370 0.000000 16 C 1.504887 2.871313 2.470720 2.186163 3.496300 17 H 2.130412 3.377973 2.871977 2.487310 4.190745 18 H 2.164608 3.852691 3.406214 2.522436 4.173965 19 C 2.528095 2.481343 2.880134 3.506173 2.208176 20 H 3.290790 2.943254 3.440985 4.183059 2.616395 21 H 3.282795 3.388975 3.835489 4.192501 2.480205 22 H 3.409155 1.097684 2.177860 4.315219 2.520958 23 H 2.196115 2.183008 1.096810 2.489451 4.314320 16 17 18 19 20 16 C 0.000000 17 H 1.124230 0.000000 18 H 1.122817 1.805396 0.000000 19 C 1.523179 2.168638 2.179145 0.000000 20 H 2.169982 2.258926 2.881900 1.126799 0.000000 21 H 2.188434 2.933439 2.303389 1.124028 1.805360 22 H 3.957437 4.376757 4.949934 3.449315 3.749030 23 H 3.425299 3.643964 4.315357 3.958601 4.426025 21 22 23 21 H 0.000000 22 H 4.306446 0.000000 23 H 4.930927 2.528592 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 0.305677 0.638364 -1.156932 2 6 0 0.382280 -0.763938 -0.999767 3 8 0 2.151596 0.190575 0.253366 4 1 0 0.039032 -1.503151 -1.730238 5 1 0 -0.485628 1.223876 -1.617337 6 6 0 1.600174 -1.026892 -0.152730 7 6 0 1.351981 1.245417 -0.321739 8 8 0 2.144127 -2.053391 0.226365 9 8 0 1.692331 2.385106 -0.041999 10 6 0 -1.856689 1.172589 -0.082425 11 6 0 -0.916660 -1.328775 0.245522 12 6 0 -2.574641 0.147362 -0.683193 13 6 0 -2.119100 -1.166065 -0.484033 14 1 0 -0.577348 -2.373585 0.419324 15 1 0 -2.023857 2.218462 -0.385961 16 6 0 -0.782386 -0.469445 1.473612 17 1 0 -1.394378 -0.947693 2.286408 18 1 0 0.283514 -0.465354 1.826539 19 6 0 -1.265678 0.959458 1.262103 20 1 0 -2.065590 1.192772 2.020643 21 1 0 -0.430257 1.690206 1.439635 22 1 0 -3.395484 0.352745 -1.382439 23 1 0 -2.604183 -2.015043 -0.980946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517939 0.8441180 0.6451011 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8268458597 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.295415289648E-01 A.U. after 15 cycles Convg = 0.3705D-08 -V/T = 0.9998 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 0.022749338 0.009338142 0.007020967 2 6 0.011435847 0.003323555 0.002131296 3 8 0.006773059 -0.011933983 -0.006123222 4 1 -0.011805572 -0.003587362 -0.003260388 5 1 -0.018243399 -0.008231121 -0.007236258 6 6 -0.006979920 -0.003958304 -0.000618717 7 6 -0.010064205 0.006971756 0.001779257 8 8 0.000848951 -0.002892944 0.000759357 9 8 -0.000917431 0.006572707 -0.000619002 10 6 0.014778098 0.003488257 0.000577621 11 6 0.013457750 0.011867042 -0.000753683 12 6 -0.008558545 0.006329662 0.002596486 13 6 0.002418876 -0.010421044 0.002702568 14 1 -0.002234504 -0.000806021 0.000178903 15 1 -0.001811793 -0.000796535 0.000638964 16 6 -0.002561370 -0.003637368 0.000832871 17 1 -0.000310075 0.000319331 0.000132247 18 1 0.000086596 -0.000210547 0.000160074 19 6 -0.005125989 0.000197931 0.000853368 20 1 -0.000031575 -0.000792122 0.000301032 21 1 -0.000501583 0.000470756 0.000064586 22 1 -0.001499530 -0.001285587 -0.000994097 23 1 -0.001903021 -0.000326202 -0.001124230 ------------------------------------------------------------------- Cartesian Forces: Max 0.022749338 RMS 0.006345165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015692739 RMS 0.002287434 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07690 -0.00634 0.00215 0.00502 0.00617 Eigenvalues --- 0.00907 0.01466 0.01540 0.01726 0.01934 Eigenvalues --- 0.02006 0.02482 0.02633 0.03154 0.03296 Eigenvalues --- 0.03490 0.03541 0.03641 0.03721 0.03791 Eigenvalues --- 0.04074 0.04566 0.04876 0.05236 0.06104 Eigenvalues --- 0.06603 0.07023 0.07442 0.07547 0.08312 Eigenvalues --- 0.08640 0.08758 0.08937 0.09703 0.10415 Eigenvalues --- 0.12094 0.12329 0.14320 0.16247 0.19308 Eigenvalues --- 0.19745 0.22077 0.25187 0.26466 0.29028 Eigenvalues --- 0.29176 0.30268 0.32221 0.32248 0.32336 Eigenvalues --- 0.32676 0.33886 0.35132 0.36714 0.37330 Eigenvalues --- 0.37644 0.38526 0.40523 0.40544 0.41865 Eigenvalues --- 0.48027 0.92328 0.934721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.51184 0.40789 0.23676 0.20867 0.17529 D28 D4 D27 D7 D2 1 0.16676 -0.15932 0.15348 -0.15184 0.14760 RFO step: Lambda0=1.123762916D-05 Lambda=-2.26416103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.02096198 RMS(Int)= 0.00055555 Iteration 2 RMS(Cart)= 0.00043356 RMS(Int)= 0.00032899 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67048 -0.00306 0.00000 0.00056 0.00064 2.67112 R2 2.05360 0.00079 0.00000 -0.00163 -0.00165 2.05196 R3 2.77784 -0.00199 0.00000 0.00512 0.00527 2.78311 R4 4.67332 -0.00336 0.00000 -0.07613 -0.07614 4.59717 R5 2.06823 0.00164 0.00000 0.00097 0.00096 2.06919 R6 2.84708 -0.00059 0.00000 -0.00676 -0.00677 2.84032 R7 3.56404 0.00090 0.00000 0.04812 0.04815 3.61219 R8 2.63968 -0.00269 0.00000 0.00088 0.00066 2.64033 R9 2.72725 -0.01569 0.00000 -0.06455 -0.06468 2.66257 R10 4.16057 0.00487 0.00000 0.06734 0.06737 4.22794 R11 3.89045 0.00493 0.00000 0.08959 0.08941 3.97986 R12 2.30926 -0.00269 0.00000 -0.00175 -0.00175 2.30751 R13 2.30901 -0.00571 0.00000 0.00084 0.00084 2.30986 R14 2.62357 -0.00091 0.00000 0.00456 0.00447 2.62804 R15 2.08207 0.00039 0.00000 -0.00051 -0.00051 2.08156 R16 2.80449 0.00000 0.00000 -0.00136 -0.00142 2.80307 R17 2.67554 -0.00139 0.00000 -0.00104 -0.00080 2.67474 R18 2.10173 0.00013 0.00000 -0.00386 -0.00386 2.09787 R19 2.84382 0.00037 0.00000 -0.00371 -0.00366 2.84017 R20 2.65389 -0.00542 0.00000 -0.00957 -0.00939 2.64449 R21 2.07432 0.00082 0.00000 0.00117 0.00117 2.07550 R22 2.07267 0.00080 0.00000 0.00103 0.00103 2.07370 R23 2.12449 0.00001 0.00000 0.00037 0.00037 2.12485 R24 2.12182 0.00005 0.00000 0.00063 0.00063 2.12245 R25 2.87839 -0.00075 0.00000 -0.00122 -0.00123 2.87716 R26 2.12934 -0.00003 0.00000 -0.00009 -0.00009 2.12925 R27 2.12411 -0.00003 0.00000 0.00025 0.00025 2.12436 A1 2.24112 0.00163 0.00000 0.02226 0.01957 2.26069 A2 1.88391 -0.00109 0.00000 -0.00832 -0.00876 1.87515 A3 1.78589 0.00058 0.00000 0.00824 0.00817 1.79406 A4 2.13708 0.00069 0.00000 0.00713 0.00498 2.14206 A5 0.96550 0.00398 0.00000 0.07785 0.07728 1.04278 A6 1.86116 0.00111 0.00000 0.00434 0.00432 1.86548 A7 2.18829 -0.00063 0.00000 -0.00188 -0.00200 2.18629 A8 1.85411 -0.00237 0.00000 -0.00642 -0.00628 1.84783 A9 1.91058 0.00035 0.00000 0.00200 0.00190 1.91249 A10 2.10700 0.00029 0.00000 -0.00160 -0.00187 2.10513 A11 1.59321 0.00183 0.00000 0.01416 0.01412 1.60733 A12 1.70445 0.00304 0.00000 0.00092 0.00116 1.70561 A13 1.87808 0.00121 0.00000 0.00618 0.00601 1.88409 A14 1.90757 -0.00063 0.00000 -0.00200 -0.00199 1.90558 A15 2.31972 0.00210 0.00000 0.00977 0.00976 2.32948 A16 2.05582 -0.00147 0.00000 -0.00773 -0.00774 2.04808 A17 1.89541 0.00281 0.00000 0.01235 0.01260 1.90801 A18 2.36533 0.00240 0.00000 -0.00186 -0.00199 2.36334 A19 2.02214 -0.00523 0.00000 -0.01045 -0.01057 2.01157 A20 1.67562 -0.00267 0.00000 -0.00904 -0.00920 1.66642 A21 1.79059 -0.00058 0.00000 -0.01441 -0.01447 1.77612 A22 1.58520 0.00008 0.00000 0.01210 0.01230 1.59750 A23 2.09822 0.00069 0.00000 0.00075 0.00077 2.09899 A24 2.08510 0.00086 0.00000 0.00389 0.00374 2.08883 A25 2.03346 -0.00029 0.00000 0.00007 0.00011 2.03357 A26 1.78265 -0.00257 0.00000 -0.02913 -0.02904 1.75361 A27 1.74610 0.00015 0.00000 -0.00161 -0.00149 1.74461 A28 1.88217 -0.00135 0.00000 -0.01522 -0.01516 1.86701 A29 2.03486 0.00167 0.00000 0.01589 0.01555 2.05040 A30 2.01602 0.00124 0.00000 0.01070 0.01016 2.02618 A31 1.96241 -0.00004 0.00000 0.00822 0.00788 1.97030 A32 2.05051 0.00166 0.00000 0.00487 0.00477 2.05528 A33 2.12256 -0.00131 0.00000 -0.00494 -0.00490 2.11766 A34 2.10353 -0.00035 0.00000 -0.00077 -0.00073 2.10281 A35 2.04433 0.00053 0.00000 0.00121 0.00141 2.04575 A36 2.11777 -0.00058 0.00000 -0.00296 -0.00312 2.11465 A37 2.11321 0.00001 0.00000 -0.00006 -0.00021 2.11301 A38 1.87393 -0.00031 0.00000 -0.00113 -0.00112 1.87282 A39 1.92122 0.00022 0.00000 0.00091 0.00079 1.92200 A40 1.97583 0.00015 0.00000 0.00219 0.00235 1.97818 A41 1.86614 -0.00006 0.00000 -0.00174 -0.00171 1.86443 A42 1.90365 -0.00005 0.00000 0.00296 0.00284 1.90649 A43 1.91924 0.00002 0.00000 -0.00330 -0.00328 1.91596 A44 1.96805 -0.00043 0.00000 0.00160 0.00162 1.96966 A45 1.87281 0.00010 0.00000 0.00230 0.00222 1.87502 A46 1.92379 0.00022 0.00000 -0.00126 -0.00120 1.92260 A47 1.90288 -0.00021 0.00000 0.00048 0.00048 1.90335 A48 1.93063 0.00045 0.00000 -0.00124 -0.00126 1.92937 A49 1.86156 -0.00013 0.00000 -0.00193 -0.00193 1.85964 D1 0.65440 -0.00199 0.00000 -0.07329 -0.07397 0.58043 D2 -3.02398 -0.00692 0.00000 -0.09208 -0.09288 -3.11686 D3 -1.20038 -0.00439 0.00000 -0.09309 -0.09359 -1.29397 D4 -2.70530 0.00432 0.00000 0.03424 0.03424 -2.67106 D5 -0.10049 -0.00062 0.00000 0.01545 0.01533 -0.08517 D6 1.72311 0.00191 0.00000 0.01445 0.01462 1.73772 D7 1.61863 0.00323 0.00000 0.02886 0.02913 1.64776 D8 -2.05975 -0.00171 0.00000 0.01007 0.01021 -2.04954 D9 -0.23615 0.00082 0.00000 0.00907 0.00950 -0.22664 D10 0.09195 -0.00013 0.00000 -0.01950 -0.01953 0.07242 D11 -3.07839 -0.00114 0.00000 -0.01799 -0.01774 -3.09612 D12 3.03124 0.00588 0.00000 0.08271 0.08204 3.11328 D13 -0.13909 0.00487 0.00000 0.08422 0.08383 -0.05526 D14 1.99999 0.00056 0.00000 -0.01178 -0.01212 1.98787 D15 -1.17034 -0.00045 0.00000 -0.01027 -0.01033 -1.18067 D16 -0.79706 -0.00076 0.00000 -0.01537 -0.01548 -0.81254 D17 -2.94075 -0.00044 0.00000 -0.00927 -0.00961 -2.95036 D18 1.29296 -0.00009 0.00000 -0.01057 -0.01089 1.28207 D19 1.44516 -0.00022 0.00000 -0.01457 -0.01417 1.43099 D20 -0.69853 0.00010 0.00000 -0.00847 -0.00831 -0.70684 D21 -2.74800 0.00045 0.00000 -0.00977 -0.00958 -2.75758 D22 -2.77321 -0.00021 0.00000 -0.01120 -0.01082 -2.78403 D23 1.36628 0.00011 0.00000 -0.00510 -0.00495 1.36133 D24 -0.68319 0.00046 0.00000 -0.00640 -0.00623 -0.68942 D25 0.07697 0.00164 0.00000 -0.00452 -0.00469 0.07228 D26 -3.07941 0.00142 0.00000 -0.00139 -0.00137 -3.08077 D27 2.71218 -0.00331 0.00000 -0.02224 -0.02248 2.68970 D28 -0.44419 -0.00352 0.00000 -0.01912 -0.01916 -0.46335 D29 -1.89380 0.00076 0.00000 -0.00529 -0.00548 -1.89928 D30 1.23301 0.00055 0.00000 -0.00216 -0.00216 1.23085 D31 1.25364 -0.00124 0.00000 -0.01333 -0.01327 1.24037 D32 -2.93164 -0.00024 0.00000 -0.00643 -0.00649 -2.93812 D33 -0.87810 -0.00072 0.00000 -0.00363 -0.00393 -0.88203 D34 -0.98869 -0.00151 0.00000 -0.01852 -0.01841 -1.00709 D35 1.10922 -0.00051 0.00000 -0.01163 -0.01162 1.09760 D36 -3.12042 -0.00098 0.00000 -0.00882 -0.00907 -3.12949 D37 -3.10472 -0.00244 0.00000 -0.01942 -0.01913 -3.12384 D38 -1.00681 -0.00145 0.00000 -0.01252 -0.01235 -1.01915 D39 1.04673 -0.00192 0.00000 -0.00972 -0.00979 1.03694 D40 -0.02019 -0.00183 0.00000 -0.00774 -0.00763 -0.02782 D41 3.13364 -0.00169 0.00000 -0.01049 -0.01050 3.12314 D42 -0.04240 0.00126 0.00000 0.01645 0.01641 -0.02598 D43 3.12158 0.00194 0.00000 0.01520 0.01495 3.13653 D44 1.00585 0.00159 0.00000 0.02520 0.02532 1.03117 D45 -2.01329 0.00153 0.00000 0.03298 0.03304 -1.98025 D46 2.89709 -0.00063 0.00000 0.00231 0.00235 2.89944 D47 -0.12206 -0.00069 0.00000 0.01010 0.01008 -0.11198 D48 -0.64110 0.00291 0.00000 0.01580 0.01582 -0.62528 D49 2.62294 0.00285 0.00000 0.02359 0.02355 2.64648 D50 -1.09135 -0.00037 0.00000 -0.01123 -0.01121 -1.10255 D51 3.09628 0.00009 0.00000 -0.01431 -0.01426 3.08202 D52 1.07568 0.00008 0.00000 -0.01264 -0.01258 1.06309 D53 0.60814 -0.00333 0.00000 -0.01439 -0.01440 0.59374 D54 -1.48742 -0.00287 0.00000 -0.01747 -0.01746 -1.50488 D55 2.77516 -0.00288 0.00000 -0.01580 -0.01578 2.75938 D56 -2.91570 0.00028 0.00000 -0.00128 -0.00131 -2.91701 D57 1.27192 0.00074 0.00000 -0.00436 -0.00437 1.26756 D58 -0.74868 0.00073 0.00000 -0.00269 -0.00269 -0.75137 D59 -1.28389 -0.00007 0.00000 0.01217 0.01205 -1.27184 D60 1.72459 -0.00037 0.00000 -0.00305 -0.00315 1.72144 D61 3.11631 0.00064 0.00000 0.02527 0.02542 -3.14145 D62 -0.15840 0.00033 0.00000 0.01005 0.01023 -0.14817 D63 0.75351 -0.00276 0.00000 -0.01979 -0.01993 0.73358 D64 -2.52120 -0.00306 0.00000 -0.03501 -0.03512 -2.55632 D65 -2.92991 -0.00063 0.00000 -0.01568 -0.01562 -2.94553 D66 -0.90459 -0.00076 0.00000 -0.01790 -0.01786 -0.92245 D67 1.25125 -0.00045 0.00000 -0.01995 -0.01985 1.23140 D68 1.37278 0.00276 0.00000 0.02454 0.02463 1.39741 D69 -2.88509 0.00263 0.00000 0.02232 0.02239 -2.86270 D70 -0.72924 0.00294 0.00000 0.02027 0.02039 -0.70885 D71 -1.02162 -0.00122 0.00000 -0.02198 -0.02198 -1.04360 D72 1.00370 -0.00134 0.00000 -0.02420 -0.02422 0.97948 D73 -3.12364 -0.00104 0.00000 -0.02624 -0.02622 3.13333 D74 -0.06629 -0.00007 0.00000 0.00284 0.00279 -0.06350 D75 -3.07514 0.00028 0.00000 0.01825 0.01821 -3.05693 D76 2.95426 -0.00008 0.00000 -0.00517 -0.00518 2.94908 D77 -0.05459 0.00027 0.00000 0.01024 0.01024 -0.04435 D78 0.07212 -0.00013 0.00000 -0.00557 -0.00543 0.06668 D79 2.15029 -0.00041 0.00000 -0.00137 -0.00131 2.14898 D80 -2.09114 -0.00044 0.00000 -0.00416 -0.00410 -2.09524 D81 -2.01293 0.00020 0.00000 -0.00757 -0.00749 -2.02042 D82 0.06524 -0.00009 0.00000 -0.00337 -0.00337 0.06187 D83 2.10700 -0.00011 0.00000 -0.00615 -0.00616 2.10084 D84 2.22904 0.00029 0.00000 -0.00530 -0.00520 2.22385 D85 -1.97597 0.00000 0.00000 -0.00110 -0.00107 -1.97704 D86 0.06579 -0.00002 0.00000 -0.00389 -0.00386 0.06193 Item Value Threshold Converged? Maximum Force 0.015693 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.072671 0.001800 NO RMS Displacement 0.020993 0.001200 NO Predicted change in Energy=-6.520001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.521185 8.833701 -1.766368 2 6 0 -8.835988 10.194620 -1.982632 3 8 0 -9.447329 9.648108 0.235217 4 1 0 -9.109343 10.634714 -2.947280 5 1 0 -8.028568 8.125133 -2.425403 6 6 0 -9.480312 10.674415 -0.712299 7 6 0 -8.850988 8.521650 -0.365342 8 8 0 -9.985725 11.733484 -0.374705 9 8 0 -8.749384 7.539223 0.354790 10 6 0 -6.095096 8.807240 -1.943877 11 6 0 -7.242842 11.245422 -1.875434 12 6 0 -6.038652 9.569309 -3.105820 13 6 0 -6.594811 10.852980 -3.071022 14 1 0 -7.685761 12.262869 -1.843032 15 1 0 -5.884176 7.726641 -1.977917 16 6 0 -6.553080 10.867064 -0.594833 17 1 0 -5.735011 11.618618 -0.420884 18 1 0 -7.265564 10.956354 0.268800 19 6 0 -5.951589 9.468690 -0.623978 20 1 0 -4.849683 9.537469 -0.398934 21 1 0 -6.403544 8.827960 0.181591 22 1 0 -5.685181 9.140773 -4.053285 23 1 0 -6.651053 11.470477 -3.976407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413496 0.000000 3 O 2.351030 2.364586 0.000000 4 H 2.232516 1.094966 3.349016 0.000000 5 H 1.085849 2.265116 3.378052 2.781803 0.000000 6 C 2.327920 1.503030 1.397204 2.265906 3.397223 7 C 1.472759 2.326947 1.408972 3.346370 2.253320 8 O 3.534168 2.505080 2.238452 2.931464 4.588684 9 O 2.495408 3.538669 2.224594 4.540408 2.931270 10 C 2.432719 3.072266 4.085704 3.664992 2.106052 11 C 2.731749 1.911489 3.444709 2.237329 3.264358 12 C 2.915171 3.078580 4.773659 3.254131 2.551153 13 C 3.080670 2.576996 4.529878 2.527019 3.148593 14 H 3.530298 2.370688 3.776138 2.428340 4.192557 15 H 2.867778 3.847614 4.613681 4.449523 2.226534 16 C 3.062760 2.754966 3.248310 3.481734 3.611958 17 H 4.162794 3.752717 4.253785 4.328609 4.634969 18 H 3.197522 2.848757 2.544157 3.721040 3.982050 19 C 2.882896 3.269965 3.604248 4.090080 3.060085 20 H 3.980590 4.339421 4.642493 5.083573 4.025740 21 H 2.877322 3.531062 3.152799 4.513927 3.151363 22 H 3.656118 3.914816 5.727337 3.896151 3.028694 23 H 3.915897 3.221318 5.373822 2.792990 3.936304 6 7 8 9 10 6 C 0.000000 7 C 2.269543 0.000000 8 O 1.221082 3.406405 0.000000 9 O 3.391513 1.222324 4.433117 0.000000 10 C 4.057439 3.188773 5.114900 3.733227 0.000000 11 C 2.585576 3.505060 3.164459 4.580336 2.695689 12 C 4.335346 4.064116 5.265171 4.842018 1.390700 13 C 3.731163 4.224469 4.420827 5.230618 2.388561 14 H 2.649935 4.187845 2.779581 5.317382 3.805491 15 H 4.819061 3.469064 5.953804 3.699468 1.101517 16 C 2.935915 3.291506 3.547139 4.098788 2.504505 17 H 3.873464 4.393587 4.252516 5.131235 3.217610 18 H 2.438679 2.973801 2.901259 3.726379 3.299186 19 C 3.730074 3.061093 4.633107 3.536734 1.483322 20 H 4.778448 4.128372 5.585874 4.446207 2.114506 21 H 3.697963 2.526448 4.645810 2.682127 2.147832 22 H 5.283678 4.899650 6.224852 5.602270 2.174598 23 H 4.392359 5.155103 4.915432 6.214260 3.396042 11 12 13 14 15 11 C 0.000000 12 C 2.402765 0.000000 13 C 1.415410 1.399405 0.000000 14 H 1.110147 3.400422 2.164698 0.000000 15 H 3.773366 2.165976 3.387311 4.882752 0.000000 16 C 1.502952 2.872953 2.476581 2.188433 3.496085 17 H 2.128038 3.391275 2.889410 2.498598 4.194531 18 H 2.163750 3.849320 3.408080 2.518607 4.169774 19 C 2.527895 2.485406 2.884097 3.507261 2.207358 20 H 3.290040 2.956669 3.451970 4.190055 2.615810 21 H 3.283275 3.389663 3.836246 4.188290 2.479138 22 H 3.405714 1.098305 2.173458 4.316830 2.519230 23 H 2.194300 2.178853 1.097355 2.499958 4.312583 16 17 18 19 20 16 C 0.000000 17 H 1.124424 0.000000 18 H 1.123151 1.804674 0.000000 19 C 1.522527 2.170332 2.176402 0.000000 20 H 2.169737 2.261740 2.880205 1.126753 0.000000 21 H 2.187039 2.932180 2.297987 1.124162 1.804133 22 H 3.961592 4.397333 4.947157 3.455235 3.769576 23 H 3.436386 3.674619 4.320153 3.966759 4.447445 21 22 23 21 H 0.000000 22 H 4.306747 0.000000 23 H 4.932860 2.523161 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 0.298401 0.643433 -1.145020 2 6 0 0.357624 -0.761859 -1.004950 3 8 0 2.131956 0.171500 0.248787 4 1 0 0.020527 -1.486548 -1.753376 5 1 0 -0.434534 1.256231 -1.661115 6 6 0 1.570355 -1.040196 -0.161793 7 6 0 1.370570 1.215473 -0.313009 8 8 0 2.113961 -2.066624 0.215006 9 8 0 1.746059 2.344280 -0.032157 10 6 0 -1.808594 1.203980 -0.065908 11 6 0 -0.964991 -1.336792 0.249615 12 6 0 -2.547965 0.206245 -0.691930 13 6 0 -2.144365 -1.120227 -0.502425 14 1 0 -0.640666 -2.387433 0.402562 15 1 0 -1.937887 2.257760 -0.359452 16 6 0 -0.800524 -0.489237 1.479846 17 1 0 -1.426077 -0.952521 2.291252 18 1 0 0.265404 -0.522363 1.832224 19 6 0 -1.231693 0.956961 1.278119 20 1 0 -2.023225 1.214174 2.037652 21 1 0 -0.370423 1.655036 1.464254 22 1 0 -3.342978 0.449590 -1.409574 23 1 0 -2.638872 -1.943860 -1.032782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555139 0.8478543 0.6503839 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4599516538 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.347397970445E-01 A.U. after 15 cycles Convg = 0.6274D-08 -V/T = 0.9998 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 0.022587856 0.007113252 0.003612015 2 6 0.009225265 0.001666340 0.000069600 3 8 -0.003360508 0.004572027 0.005529633 4 1 -0.009202134 -0.002826323 -0.002191029 5 1 -0.017099951 -0.006353921 -0.006467837 6 6 -0.007369332 0.003155246 -0.002791980 7 6 -0.000750931 -0.009611471 -0.003934768 8 8 0.000525246 -0.001467765 0.000561365 9 8 0.001324013 -0.000134974 -0.000059491 10 6 0.010616574 0.003878887 -0.000460653 11 6 0.011653165 0.008716482 -0.001781506 12 6 -0.005943475 0.001887414 0.003051608 13 6 0.000110954 -0.005885105 0.003522155 14 1 -0.001930743 -0.000664689 -0.000224535 15 1 -0.001526749 -0.000633159 0.000495784 16 6 -0.002403164 -0.002539965 0.000862990 17 1 -0.000108037 0.000100487 0.000132778 18 1 0.000053737 0.000065465 0.000053052 19 6 -0.003581030 0.000343648 0.001056165 20 1 0.000019050 -0.000622788 0.000221571 21 1 -0.000427449 0.000386823 0.000106387 22 1 -0.001074652 -0.001049909 -0.000640616 23 1 -0.001337706 -0.000096001 -0.000722688 ------------------------------------------------------------------- Cartesian Forces: Max 0.022587856 RMS 0.005191711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007801569 RMS 0.001607724 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07684 -0.00883 0.00213 0.00471 0.00594 Eigenvalues --- 0.00907 0.01377 0.01526 0.01681 0.01912 Eigenvalues --- 0.02005 0.02505 0.02630 0.03145 0.03313 Eigenvalues --- 0.03480 0.03537 0.03640 0.03717 0.03788 Eigenvalues --- 0.04073 0.04560 0.04859 0.05233 0.06128 Eigenvalues --- 0.06599 0.07007 0.07442 0.07535 0.08298 Eigenvalues --- 0.08688 0.08767 0.08957 0.09716 0.10410 Eigenvalues --- 0.12167 0.12412 0.14328 0.16377 0.19317 Eigenvalues --- 0.21137 0.22393 0.25722 0.26462 0.29033 Eigenvalues --- 0.29212 0.30322 0.32221 0.32249 0.32336 Eigenvalues --- 0.32708 0.33893 0.35150 0.36987 0.37329 Eigenvalues --- 0.38010 0.38547 0.40523 0.40545 0.42166 Eigenvalues --- 0.48163 0.92384 0.935911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.51031 0.40892 0.23715 0.20766 0.17674 D28 D4 D27 D7 D2 1 0.16716 -0.15946 0.15421 -0.15200 0.14831 RFO step: Lambda0=1.166989958D-05 Lambda=-2.13193222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.02080480 RMS(Int)= 0.00055690 Iteration 2 RMS(Cart)= 0.00045262 RMS(Int)= 0.00030179 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00030179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67112 0.00076 0.00000 -0.00150 -0.00149 2.66963 R2 2.05196 0.00061 0.00000 -0.00056 -0.00056 2.05139 R3 2.78311 0.00047 0.00000 -0.00209 -0.00196 2.78115 R4 4.59717 -0.00385 0.00000 -0.06315 -0.06338 4.53379 R5 2.06919 0.00090 0.00000 0.00081 0.00078 2.06997 R6 2.84032 0.00306 0.00000 -0.00023 -0.00024 2.84007 R7 3.61219 0.00037 0.00000 0.04004 0.04000 3.65219 R8 2.64033 0.00294 0.00000 0.01317 0.01298 2.65331 R9 2.66257 0.00780 0.00000 0.04848 0.04838 2.71095 R10 4.22794 0.00420 0.00000 0.07056 0.07061 4.29855 R11 3.97986 0.00441 0.00000 0.10312 0.10323 4.08309 R12 2.30751 -0.00134 0.00000 -0.00016 -0.00016 2.30735 R13 2.30986 0.00018 0.00000 -0.00095 -0.00095 2.30891 R14 2.62804 -0.00273 0.00000 -0.00601 -0.00606 2.62198 R15 2.08156 0.00031 0.00000 -0.00063 -0.00063 2.08093 R16 2.80307 0.00079 0.00000 0.00067 0.00065 2.80372 R17 2.67474 -0.00299 0.00000 -0.00924 -0.00900 2.66573 R18 2.09787 0.00015 0.00000 -0.00250 -0.00250 2.09537 R19 2.84017 0.00068 0.00000 -0.00240 -0.00237 2.83780 R20 2.64449 -0.00278 0.00000 -0.00582 -0.00562 2.63888 R21 2.07550 0.00062 0.00000 0.00132 0.00132 2.07682 R22 2.07370 0.00061 0.00000 0.00133 0.00133 2.07503 R23 2.12485 0.00001 0.00000 0.00034 0.00034 2.12520 R24 2.12245 0.00001 0.00000 0.00031 0.00031 2.12276 R25 2.87716 0.00033 0.00000 0.00012 0.00012 2.87728 R26 2.12925 0.00002 0.00000 -0.00006 -0.00006 2.12919 R27 2.12436 0.00003 0.00000 0.00004 0.00004 2.12440 A1 2.26069 0.00041 0.00000 0.00669 0.00365 2.26434 A2 1.87515 0.00110 0.00000 0.00889 0.00856 1.88371 A3 1.79406 0.00028 0.00000 0.00850 0.00856 1.80262 A4 2.14206 -0.00099 0.00000 -0.00548 -0.00694 2.13513 A5 1.04278 0.00386 0.00000 0.07796 0.07795 1.12074 A6 1.86548 -0.00042 0.00000 -0.00953 -0.00952 1.85596 A7 2.18629 -0.00136 0.00000 -0.00827 -0.00846 2.17783 A8 1.84783 0.00087 0.00000 0.00779 0.00794 1.85577 A9 1.91249 -0.00002 0.00000 0.00035 0.00016 1.91265 A10 2.10513 -0.00137 0.00000 -0.01307 -0.01329 2.09184 A11 1.60733 0.00193 0.00000 0.01993 0.02000 1.62733 A12 1.70561 0.00122 0.00000 0.00081 0.00100 1.70661 A13 1.88409 -0.00097 0.00000 -0.00523 -0.00535 1.87874 A14 1.90558 -0.00038 0.00000 -0.00075 -0.00076 1.90482 A15 2.32948 0.00129 0.00000 0.00114 0.00114 2.33062 A16 2.04808 -0.00092 0.00000 -0.00037 -0.00037 2.04771 A17 1.90801 -0.00068 0.00000 -0.01004 -0.00982 1.89819 A18 2.36334 -0.00039 0.00000 0.00010 -0.00001 2.36332 A19 2.01157 0.00106 0.00000 0.00996 0.00985 2.02142 A20 1.66642 -0.00151 0.00000 -0.01039 -0.01052 1.65590 A21 1.77612 -0.00079 0.00000 -0.01780 -0.01784 1.75828 A22 1.59750 -0.00007 0.00000 0.00827 0.00841 1.60592 A23 2.09899 0.00006 0.00000 -0.00187 -0.00196 2.09704 A24 2.08883 0.00060 0.00000 0.00629 0.00611 2.09494 A25 2.03357 0.00026 0.00000 0.00337 0.00336 2.03693 A26 1.75361 -0.00150 0.00000 -0.02295 -0.02292 1.73069 A27 1.74461 0.00002 0.00000 -0.00292 -0.00282 1.74179 A28 1.86701 -0.00144 0.00000 -0.01653 -0.01641 1.85060 A29 2.05040 0.00086 0.00000 0.01151 0.01122 2.06163 A30 2.02618 0.00087 0.00000 0.01080 0.01036 2.03654 A31 1.97030 0.00033 0.00000 0.00769 0.00739 1.97769 A32 2.05528 0.00148 0.00000 0.00481 0.00469 2.05997 A33 2.11766 -0.00124 0.00000 -0.00423 -0.00418 2.11348 A34 2.10281 -0.00023 0.00000 -0.00157 -0.00152 2.10128 A35 2.04575 0.00061 0.00000 0.00204 0.00219 2.04794 A36 2.11465 -0.00063 0.00000 -0.00233 -0.00244 2.11221 A37 2.11301 -0.00001 0.00000 -0.00143 -0.00154 2.11146 A38 1.87282 -0.00012 0.00000 -0.00014 -0.00012 1.87270 A39 1.92200 0.00008 0.00000 0.00027 0.00020 1.92220 A40 1.97818 0.00006 0.00000 0.00167 0.00176 1.97994 A41 1.86443 -0.00007 0.00000 -0.00165 -0.00163 1.86280 A42 1.90649 -0.00031 0.00000 0.00081 0.00075 1.90724 A43 1.91596 0.00033 0.00000 -0.00114 -0.00113 1.91483 A44 1.96966 -0.00061 0.00000 -0.00017 -0.00014 1.96953 A45 1.87502 0.00016 0.00000 0.00146 0.00140 1.87643 A46 1.92260 0.00027 0.00000 0.00049 0.00053 1.92313 A47 1.90335 -0.00027 0.00000 0.00121 0.00123 1.90458 A48 1.92937 0.00059 0.00000 -0.00121 -0.00125 1.92812 A49 1.85964 -0.00014 0.00000 -0.00179 -0.00178 1.85785 D1 0.58043 -0.00241 0.00000 -0.07103 -0.07133 0.50911 D2 -3.11686 -0.00596 0.00000 -0.09804 -0.09831 3.06801 D3 -1.29397 -0.00420 0.00000 -0.09356 -0.09360 -1.38757 D4 -2.67106 0.00288 0.00000 0.03325 0.03333 -2.63773 D5 -0.08517 -0.00068 0.00000 0.00624 0.00635 -0.07882 D6 1.73772 0.00108 0.00000 0.01072 0.01106 1.74878 D7 1.64776 0.00280 0.00000 0.03682 0.03692 1.68468 D8 -2.04954 -0.00075 0.00000 0.00982 0.00994 -2.03960 D9 -0.22664 0.00101 0.00000 0.01430 0.01465 -0.21199 D10 0.07242 -0.00017 0.00000 -0.01284 -0.01278 0.05964 D11 -3.09612 -0.00085 0.00000 -0.01182 -0.01167 -3.10780 D12 3.11328 0.00476 0.00000 0.08360 0.08318 -3.08672 D13 -0.05526 0.00409 0.00000 0.08461 0.08429 0.02903 D14 1.98787 0.00044 0.00000 -0.00354 -0.00361 1.98426 D15 -1.18067 -0.00024 0.00000 -0.00252 -0.00251 -1.18318 D16 -0.81254 -0.00048 0.00000 -0.01779 -0.01791 -0.83045 D17 -2.95036 0.00012 0.00000 -0.00824 -0.00864 -2.95900 D18 1.28207 -0.00002 0.00000 -0.01131 -0.01165 1.27043 D19 1.43099 -0.00083 0.00000 -0.02836 -0.02771 1.40327 D20 -0.70684 -0.00023 0.00000 -0.01880 -0.01844 -0.72528 D21 -2.75758 -0.00037 0.00000 -0.02187 -0.02145 -2.77904 D22 -2.78403 -0.00167 0.00000 -0.02771 -0.02743 -2.81146 D23 1.36133 -0.00107 0.00000 -0.01816 -0.01816 1.34317 D24 -0.68942 -0.00120 0.00000 -0.02123 -0.02116 -0.71058 D25 0.07228 0.00118 0.00000 0.00087 0.00088 0.07316 D26 -3.08077 0.00095 0.00000 0.00225 0.00223 -3.07854 D27 2.68970 -0.00221 0.00000 -0.02318 -0.02310 2.66660 D28 -0.46335 -0.00245 0.00000 -0.02180 -0.02174 -0.48510 D29 -1.89928 0.00053 0.00000 -0.00189 -0.00182 -1.90110 D30 1.23085 0.00029 0.00000 -0.00051 -0.00046 1.23039 D31 1.24037 -0.00164 0.00000 -0.01714 -0.01714 1.22323 D32 -2.93812 -0.00118 0.00000 -0.01301 -0.01310 -2.95123 D33 -0.88203 -0.00133 0.00000 -0.01172 -0.01196 -0.89399 D34 -1.00709 -0.00105 0.00000 -0.01774 -0.01763 -1.02472 D35 1.09760 -0.00060 0.00000 -0.01361 -0.01359 1.08401 D36 -3.12949 -0.00074 0.00000 -0.01233 -0.01245 3.14125 D37 -3.12384 -0.00017 0.00000 -0.00816 -0.00796 -3.13180 D38 -1.01915 0.00029 0.00000 -0.00403 -0.00392 -1.02307 D39 1.03694 0.00015 0.00000 -0.00274 -0.00278 1.03416 D40 -0.02782 -0.00128 0.00000 -0.00856 -0.00847 -0.03629 D41 3.12314 -0.00110 0.00000 -0.00970 -0.00959 3.11355 D42 -0.02598 0.00095 0.00000 0.01332 0.01320 -0.01279 D43 3.13653 0.00150 0.00000 0.01263 0.01244 -3.13422 D44 1.03117 0.00128 0.00000 0.02193 0.02200 1.05317 D45 -1.98025 0.00124 0.00000 0.03061 0.03062 -1.94964 D46 2.89944 -0.00061 0.00000 -0.00643 -0.00635 2.89309 D47 -0.11198 -0.00065 0.00000 0.00224 0.00226 -0.10972 D48 -0.62528 0.00215 0.00000 0.01746 0.01751 -0.60777 D49 2.64648 0.00211 0.00000 0.02613 0.02612 2.67261 D50 -1.10255 -0.00091 0.00000 -0.01063 -0.01057 -1.11312 D51 3.08202 -0.00031 0.00000 -0.01301 -0.01296 3.06906 D52 1.06309 -0.00038 0.00000 -0.01196 -0.01190 1.05119 D53 0.59374 -0.00264 0.00000 -0.01723 -0.01723 0.57651 D54 -1.50488 -0.00204 0.00000 -0.01961 -0.01962 -1.52450 D55 2.75938 -0.00211 0.00000 -0.01856 -0.01856 2.74082 D56 -2.91701 -0.00002 0.00000 0.00463 0.00466 -2.91235 D57 1.26756 0.00058 0.00000 0.00225 0.00227 1.26983 D58 -0.75137 0.00051 0.00000 0.00330 0.00333 -0.74804 D59 -1.27184 0.00013 0.00000 0.00904 0.00898 -1.26287 D60 1.72144 -0.00007 0.00000 -0.00404 -0.00408 1.71736 D61 -3.14145 0.00070 0.00000 0.02221 0.02231 -3.11915 D62 -0.14817 0.00050 0.00000 0.00913 0.00925 -0.13892 D63 0.73358 -0.00215 0.00000 -0.02040 -0.02052 0.71306 D64 -2.55632 -0.00235 0.00000 -0.03348 -0.03357 -2.58990 D65 -2.94553 -0.00037 0.00000 -0.01070 -0.01070 -2.95623 D66 -0.92245 -0.00048 0.00000 -0.01259 -0.01260 -0.93506 D67 1.23140 0.00005 0.00000 -0.01265 -0.01265 1.21874 D68 1.39741 0.00194 0.00000 0.02252 0.02263 1.42004 D69 -2.86270 0.00184 0.00000 0.02064 0.02073 -2.84197 D70 -0.70885 0.00237 0.00000 0.02057 0.02068 -0.68817 D71 -1.04360 -0.00099 0.00000 -0.01966 -0.01968 -1.06328 D72 0.97948 -0.00109 0.00000 -0.02155 -0.02158 0.95790 D73 3.13333 -0.00056 0.00000 -0.02161 -0.02163 3.11170 D74 -0.06350 0.00000 0.00000 0.00223 0.00220 -0.06131 D75 -3.05693 0.00026 0.00000 0.01538 0.01533 -3.04160 D76 2.94908 -0.00004 0.00000 -0.00658 -0.00657 2.94252 D77 -0.04435 0.00022 0.00000 0.00657 0.00657 -0.03778 D78 0.06668 -0.00008 0.00000 -0.00343 -0.00334 0.06334 D79 2.14898 -0.00045 0.00000 -0.00088 -0.00083 2.14815 D80 -2.09524 -0.00043 0.00000 -0.00304 -0.00299 -2.09822 D81 -2.02042 0.00024 0.00000 -0.00490 -0.00486 -2.02528 D82 0.06187 -0.00013 0.00000 -0.00235 -0.00234 0.05952 D83 2.10084 -0.00011 0.00000 -0.00451 -0.00450 2.09634 D84 2.22385 0.00031 0.00000 -0.00273 -0.00267 2.22117 D85 -1.97704 -0.00005 0.00000 -0.00018 -0.00016 -1.97721 D86 0.06193 -0.00004 0.00000 -0.00234 -0.00232 0.05961 Item Value Threshold Converged? Maximum Force 0.007802 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.085426 0.001800 NO RMS Displacement 0.020787 0.001200 NO Predicted change in Energy=-5.518174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.496287 8.836412 -1.776557 2 6 0 -8.822208 10.195548 -1.982159 3 8 0 -9.429800 9.639998 0.239543 4 1 0 -9.123207 10.627537 -2.942700 5 1 0 -8.073774 8.112129 -2.465991 6 6 0 -9.469477 10.671629 -0.712078 7 6 0 -8.825177 8.497506 -0.382664 8 8 0 -9.982536 11.726716 -0.373857 9 8 0 -8.723022 7.501789 0.318021 10 6 0 -6.102092 8.814455 -1.929583 11 6 0 -7.218762 11.269368 -1.877161 12 6 0 -6.051521 9.565466 -3.095157 13 6 0 -6.591209 10.853149 -3.069998 14 1 0 -7.670906 12.281455 -1.850097 15 1 0 -5.908360 7.730901 -1.960922 16 6 0 -6.545466 10.884662 -0.591173 17 1 0 -5.721329 11.628057 -0.409794 18 1 0 -7.264416 10.983302 0.266275 19 6 0 -5.959509 9.479475 -0.610991 20 1 0 -4.858841 9.535162 -0.376627 21 1 0 -6.424854 8.848019 0.194307 22 1 0 -5.720361 9.119787 -4.043583 23 1 0 -6.661750 11.454391 -3.986110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412709 0.000000 3 O 2.362596 2.369338 0.000000 4 H 2.227341 1.095379 3.346028 0.000000 5 H 1.085551 2.266028 3.390148 2.766919 0.000000 6 C 2.334146 1.502902 1.404072 2.257769 3.402240 7 C 1.471721 2.332753 1.434573 3.343596 2.247971 8 O 3.539825 2.505488 2.244141 2.923284 4.591910 9 O 2.493970 3.543586 2.253361 4.534617 2.923142 10 C 2.399180 3.051101 4.057126 3.666171 2.160677 11 C 2.749812 1.932655 3.467560 2.274694 3.323541 12 C 2.871777 3.051635 4.747478 3.253689 2.568569 13 C 3.060970 2.567721 4.525748 2.545215 3.174274 14 H 3.543301 2.386199 3.799684 2.457316 4.233782 15 H 2.820197 3.816471 4.570256 4.437301 2.255981 16 C 3.066947 2.755589 3.249409 3.498648 3.679348 17 H 4.166739 3.760301 4.257555 4.357686 4.703583 18 H 3.209330 2.846529 2.548346 3.725479 4.045240 19 C 2.864842 3.253907 3.576604 4.094374 3.127423 20 H 3.959680 4.326906 4.613493 5.095374 4.089774 21 H 2.859243 3.507156 3.107889 4.504287 3.215222 22 H 3.595201 3.876621 5.689967 3.881316 3.007112 23 H 3.886060 3.204386 5.367520 2.798422 3.933864 6 7 8 9 10 6 C 0.000000 7 C 2.291385 0.000000 8 O 1.220996 3.430358 0.000000 9 O 3.415580 1.221822 4.462632 0.000000 10 C 4.033695 3.147794 5.095036 3.693790 0.000000 11 C 2.603926 3.535154 3.179235 4.612622 2.697462 12 C 4.311042 4.023845 5.246842 4.800569 1.387493 13 C 3.725206 4.214431 4.419659 5.220624 2.386641 14 H 2.668611 4.219475 2.798329 5.352840 3.806256 15 H 4.784250 3.403881 5.923194 3.628828 1.101183 16 C 2.934253 3.307427 3.545381 4.124586 2.504731 17 H 3.880044 4.408510 4.262500 5.154218 3.220419 18 H 2.432408 3.006040 2.889742 3.775068 3.297981 19 C 3.708278 3.037837 4.614225 3.522969 1.483666 20 H 4.760467 4.099828 5.572716 4.421428 2.115836 21 H 3.662897 2.493453 4.611595 2.666311 2.148536 22 H 5.250048 4.840397 6.199121 5.536919 2.169779 23 H 4.383530 5.138911 4.914280 6.196567 3.392902 11 12 13 14 15 11 C 0.000000 12 C 2.397759 0.000000 13 C 1.410645 1.396433 0.000000 14 H 1.108823 3.398409 2.166556 0.000000 15 H 3.774245 2.161623 3.383012 4.881229 0.000000 16 C 1.501697 2.873012 2.479448 2.191469 3.496902 17 H 2.127001 3.402129 2.904111 2.510429 4.198667 18 H 2.162923 3.844554 3.406004 2.515843 4.168621 19 C 2.528364 2.487356 2.886649 3.509325 2.209624 20 H 3.290638 2.968806 3.463010 4.197732 2.620465 21 H 3.283931 3.387429 3.834567 4.185776 2.481880 22 H 3.399895 1.099003 2.170435 4.314181 2.510344 23 H 2.189100 2.175825 1.098057 2.502995 4.305039 16 17 18 19 20 16 C 0.000000 17 H 1.124606 0.000000 18 H 1.123314 1.803856 0.000000 19 C 1.522593 2.171087 2.175747 0.000000 20 H 2.170688 2.263890 2.880489 1.126719 0.000000 21 H 2.186193 2.930614 2.295534 1.124183 1.802922 22 H 3.964179 4.415410 4.942840 3.459661 3.789633 23 H 3.444374 3.701971 4.320637 3.973017 4.467918 21 22 23 21 H 0.000000 22 H 4.304634 0.000000 23 H 4.932056 2.517914 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 0.287335 0.652419 -1.132864 2 6 0 0.349093 -0.753406 -1.008002 3 8 0 2.128615 0.158799 0.262803 4 1 0 0.032902 -1.463729 -1.779571 5 1 0 -0.396928 1.268655 -1.707719 6 6 0 1.560073 -1.050261 -0.168885 7 6 0 1.359867 1.228252 -0.305788 8 8 0 2.100725 -2.084034 0.191449 9 8 0 1.734342 2.358030 -0.029712 10 6 0 -1.777174 1.212139 -0.046318 11 6 0 -0.992542 -1.351872 0.247788 12 6 0 -2.520420 0.236994 -0.695790 13 6 0 -2.148249 -1.097402 -0.520006 14 1 0 -0.672826 -2.405642 0.377545 15 1 0 -1.880589 2.269899 -0.334507 16 6 0 -0.806131 -0.517907 1.482634 17 1 0 -1.437797 -0.974779 2.293192 18 1 0 0.259970 -0.576717 1.831639 19 6 0 -1.205543 0.939381 1.295362 20 1 0 -1.989258 1.208378 2.058859 21 1 0 -0.328238 1.615407 1.488012 22 1 0 -3.292627 0.506828 -1.429748 23 1 0 -2.641934 -1.900685 -1.082802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2431249 0.8550829 0.6530937 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3739054331 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.388424083953E-01 A.U. after 15 cycles Convg = 0.2726D-08 -V/T = 0.9997 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 0.020180750 0.005568089 0.004001017 2 6 0.004832815 0.001423070 0.001012276 3 8 0.004628379 -0.006825012 -0.007540568 4 1 -0.006355225 -0.001867301 -0.001841245 5 1 -0.015032488 -0.004826479 -0.005813799 6 6 -0.003935238 -0.006191866 0.002480888 7 6 -0.007415763 0.006271950 0.002612781 8 8 0.000688373 -0.001933346 0.000551647 9 8 -0.000395029 0.004999386 -0.000448033 10 6 0.006581809 0.001163824 0.002934250 11 6 0.008101595 0.007431516 0.000758619 12 6 -0.003416607 0.000759976 -0.000845560 13 6 -0.000010044 -0.002915621 0.000583222 14 1 -0.001649738 -0.000474321 -0.000245979 15 1 -0.000887419 -0.000714408 0.000905431 16 6 -0.001810533 -0.001754605 0.000909497 17 1 -0.000014365 -0.000002945 0.000070964 18 1 0.000011540 0.000128862 0.000033245 19 6 -0.002351518 0.000575067 0.000745001 20 1 -0.000018229 -0.000426400 0.000126628 21 1 -0.000241235 0.000290932 0.000069449 22 1 -0.000691387 -0.000706210 -0.000529155 23 1 -0.000800442 0.000025843 -0.000530575 ------------------------------------------------------------------- Cartesian Forces: Max 0.020180750 RMS 0.004414546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012400374 RMS 0.001686741 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.07693 -0.00636 0.00213 0.00473 0.00609 Eigenvalues --- 0.00907 0.01441 0.01526 0.01797 0.01944 Eigenvalues --- 0.02007 0.02510 0.02631 0.03133 0.03312 Eigenvalues --- 0.03469 0.03535 0.03639 0.03710 0.03784 Eigenvalues --- 0.04072 0.04552 0.04855 0.05222 0.06132 Eigenvalues --- 0.06597 0.07014 0.07441 0.07538 0.08299 Eigenvalues --- 0.08680 0.08751 0.08946 0.09717 0.10399 Eigenvalues --- 0.12160 0.12447 0.14326 0.16391 0.19316 Eigenvalues --- 0.21383 0.23275 0.26083 0.26551 0.29020 Eigenvalues --- 0.29230 0.30454 0.32222 0.32249 0.32336 Eigenvalues --- 0.32755 0.33903 0.35156 0.37090 0.37326 Eigenvalues --- 0.38322 0.38592 0.40522 0.40545 0.42483 Eigenvalues --- 0.48188 0.92422 0.936911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.49841 0.42401 0.22264 0.18478 0.17723 D28 D2 D4 D7 D27 1 0.16997 0.16917 -0.16491 -0.15887 0.15762 RFO step: Lambda0=1.246950577D-04 Lambda=-1.71673639D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.02256111 RMS(Int)= 0.00051484 Iteration 2 RMS(Cart)= 0.00041242 RMS(Int)= 0.00029580 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66963 -0.00222 0.00000 -0.00482 -0.00483 2.66480 R2 2.05139 0.00099 0.00000 -0.00007 -0.00006 2.05134 R3 2.78115 -0.00117 0.00000 0.00522 0.00531 2.78646 R4 4.53379 -0.00315 0.00000 -0.06367 -0.06382 4.46997 R5 2.06997 0.00112 0.00000 -0.00010 -0.00012 2.06985 R6 2.84007 -0.00028 0.00000 -0.00479 -0.00480 2.83527 R7 3.65219 0.00084 0.00000 0.06750 0.06754 3.71973 R8 2.65331 -0.00536 0.00000 -0.00851 -0.00865 2.64466 R9 2.71095 -0.01240 0.00000 -0.04665 -0.04672 2.66423 R10 4.29855 0.00284 0.00000 0.06665 0.06670 4.36524 R11 4.08309 0.00345 0.00000 0.10078 0.10071 4.18380 R12 2.30735 -0.00181 0.00000 -0.00066 -0.00066 2.30669 R13 2.30891 -0.00436 0.00000 -0.00036 -0.00036 2.30855 R14 2.62198 0.00144 0.00000 0.00439 0.00427 2.62625 R15 2.08093 0.00052 0.00000 -0.00044 -0.00044 2.08049 R16 2.80372 0.00053 0.00000 -0.00002 -0.00001 2.80371 R17 2.66573 0.00022 0.00000 -0.00416 -0.00386 2.66187 R18 2.09537 0.00023 0.00000 -0.00344 -0.00344 2.09193 R19 2.83780 0.00062 0.00000 -0.00438 -0.00437 2.83342 R20 2.63888 0.00024 0.00000 0.01012 0.01032 2.64920 R21 2.07682 0.00053 0.00000 0.00032 0.00032 2.07713 R22 2.07503 0.00051 0.00000 0.00041 0.00041 2.07543 R23 2.12520 0.00000 0.00000 0.00047 0.00047 2.12567 R24 2.12276 0.00003 0.00000 0.00048 0.00048 2.12323 R25 2.87728 -0.00009 0.00000 -0.00093 -0.00093 2.87636 R26 2.12919 -0.00001 0.00000 -0.00008 -0.00008 2.12911 R27 2.12440 -0.00001 0.00000 0.00030 0.00030 2.12469 A1 2.26434 0.00088 0.00000 0.00266 -0.00036 2.26398 A2 1.88371 -0.00143 0.00000 -0.00706 -0.00734 1.87637 A3 1.80262 0.00091 0.00000 0.01182 0.01180 1.81442 A4 2.13513 0.00058 0.00000 0.00486 0.00372 2.13885 A5 1.12074 0.00304 0.00000 0.07683 0.07697 1.19770 A6 1.85596 0.00035 0.00000 -0.00969 -0.00979 1.84617 A7 2.17783 -0.00010 0.00000 0.00348 0.00350 2.18133 A8 1.85577 -0.00221 0.00000 -0.00434 -0.00423 1.85154 A9 1.91265 0.00041 0.00000 -0.00097 -0.00119 1.91146 A10 2.09184 0.00053 0.00000 0.00025 0.00018 2.09201 A11 1.62733 0.00086 0.00000 0.00428 0.00421 1.63154 A12 1.70661 0.00197 0.00000 -0.00304 -0.00283 1.70378 A13 1.87874 0.00125 0.00000 0.00484 0.00475 1.88349 A14 1.90482 0.00022 0.00000 -0.00008 -0.00009 1.90473 A15 2.33062 0.00116 0.00000 0.00616 0.00616 2.33678 A16 2.04771 -0.00138 0.00000 -0.00605 -0.00605 2.04166 A17 1.89819 0.00211 0.00000 0.00775 0.00791 1.90610 A18 2.36332 0.00162 0.00000 0.00008 0.00001 2.36333 A19 2.02142 -0.00374 0.00000 -0.00779 -0.00787 2.01356 A20 1.65590 -0.00161 0.00000 -0.01119 -0.01141 1.64449 A21 1.75828 -0.00028 0.00000 -0.01829 -0.01826 1.74002 A22 1.60592 0.00025 0.00000 0.01568 0.01585 1.62177 A23 2.09704 0.00025 0.00000 0.00233 0.00230 2.09934 A24 2.09494 0.00051 0.00000 0.00238 0.00225 2.09720 A25 2.03693 -0.00017 0.00000 0.00031 0.00034 2.03727 A26 1.73069 -0.00167 0.00000 -0.02835 -0.02825 1.70243 A27 1.74179 0.00045 0.00000 -0.00365 -0.00354 1.73825 A28 1.85060 -0.00104 0.00000 -0.01422 -0.01413 1.83647 A29 2.06163 0.00071 0.00000 0.01331 0.01291 2.07454 A30 2.03654 0.00099 0.00000 0.01097 0.01048 2.04701 A31 1.97769 -0.00018 0.00000 0.00664 0.00631 1.98399 A32 2.05997 0.00037 0.00000 0.00154 0.00137 2.06134 A33 2.11348 -0.00049 0.00000 -0.00031 -0.00023 2.11325 A34 2.10128 0.00014 0.00000 -0.00206 -0.00199 2.09929 A35 2.04794 -0.00025 0.00000 0.00006 0.00031 2.04825 A36 2.11221 -0.00006 0.00000 0.00137 0.00122 2.11343 A37 2.11146 0.00030 0.00000 -0.00289 -0.00303 2.10843 A38 1.87270 -0.00025 0.00000 -0.00119 -0.00114 1.87156 A39 1.92220 0.00000 0.00000 0.00028 0.00017 1.92237 A40 1.97994 0.00042 0.00000 0.00281 0.00291 1.98285 A41 1.86280 0.00002 0.00000 -0.00152 -0.00151 1.86129 A42 1.90724 0.00002 0.00000 0.00108 0.00099 1.90823 A43 1.91483 -0.00022 0.00000 -0.00169 -0.00165 1.91318 A44 1.96953 -0.00006 0.00000 0.00368 0.00377 1.97329 A45 1.87643 0.00007 0.00000 0.00111 0.00100 1.87743 A46 1.92313 0.00002 0.00000 -0.00189 -0.00184 1.92129 A47 1.90458 -0.00002 0.00000 0.00001 0.00002 1.90460 A48 1.92812 0.00005 0.00000 -0.00154 -0.00161 1.92650 A49 1.85785 -0.00005 0.00000 -0.00157 -0.00156 1.85629 D1 0.50911 -0.00234 0.00000 -0.08574 -0.08574 0.42336 D2 3.06801 -0.00521 0.00000 -0.08711 -0.08707 2.98094 D3 -1.38757 -0.00380 0.00000 -0.09286 -0.09261 -1.48018 D4 -2.63773 0.00251 0.00000 0.01533 0.01521 -2.62252 D5 -0.07882 -0.00036 0.00000 0.01396 0.01388 -0.06494 D6 1.74878 0.00105 0.00000 0.00820 0.00834 1.75712 D7 1.68468 0.00227 0.00000 0.02365 0.02382 1.70850 D8 -2.03960 -0.00060 0.00000 0.02228 0.02249 -2.01711 D9 -0.21199 0.00082 0.00000 0.01652 0.01695 -0.19505 D10 0.05964 -0.00006 0.00000 -0.01440 -0.01442 0.04522 D11 -3.10780 -0.00079 0.00000 -0.01200 -0.01200 -3.11979 D12 -3.08672 0.00436 0.00000 0.07758 0.07766 -3.00905 D13 0.02903 0.00363 0.00000 0.07997 0.08009 0.10911 D14 1.98426 0.00051 0.00000 -0.00841 -0.00857 1.97569 D15 -1.18318 -0.00022 0.00000 -0.00602 -0.00614 -1.18932 D16 -0.83045 -0.00116 0.00000 -0.02240 -0.02256 -0.85300 D17 -2.95900 -0.00092 0.00000 -0.01773 -0.01821 -2.97721 D18 1.27043 -0.00076 0.00000 -0.01915 -0.01953 1.25090 D19 1.40327 -0.00081 0.00000 -0.03048 -0.02970 1.37358 D20 -0.72528 -0.00057 0.00000 -0.02580 -0.02535 -0.75063 D21 -2.77904 -0.00041 0.00000 -0.02722 -0.02667 -2.80570 D22 -2.81146 -0.00009 0.00000 -0.01582 -0.01554 -2.82700 D23 1.34317 0.00015 0.00000 -0.01114 -0.01119 1.33198 D24 -0.71058 0.00031 0.00000 -0.01256 -0.01251 -0.72309 D25 0.07316 0.00097 0.00000 -0.00811 -0.00816 0.06499 D26 -3.07854 0.00080 0.00000 -0.00527 -0.00532 -3.08385 D27 2.66660 -0.00192 0.00000 -0.00799 -0.00797 2.65863 D28 -0.48510 -0.00208 0.00000 -0.00515 -0.00512 -0.49022 D29 -1.90110 0.00039 0.00000 -0.00473 -0.00469 -1.90578 D30 1.23039 0.00023 0.00000 -0.00189 -0.00184 1.22855 D31 1.22323 -0.00042 0.00000 -0.01501 -0.01494 1.20829 D32 -2.95123 -0.00004 0.00000 -0.01045 -0.01046 -2.96169 D33 -0.89399 -0.00040 0.00000 -0.00962 -0.00984 -0.90382 D34 -1.02472 -0.00088 0.00000 -0.02072 -0.02056 -1.04528 D35 1.08401 -0.00050 0.00000 -0.01615 -0.01608 1.06793 D36 3.14125 -0.00087 0.00000 -0.01533 -0.01545 3.12580 D37 -3.13180 -0.00188 0.00000 -0.02135 -0.02112 3.13026 D38 -1.02307 -0.00150 0.00000 -0.01679 -0.01665 -1.03972 D39 1.03416 -0.00187 0.00000 -0.01596 -0.01602 1.01815 D40 -0.03629 -0.00109 0.00000 -0.00093 -0.00090 -0.03719 D41 3.11355 -0.00097 0.00000 -0.00332 -0.00327 3.11027 D42 -0.01279 0.00073 0.00000 0.00916 0.00916 -0.00362 D43 -3.13422 0.00123 0.00000 0.00722 0.00721 -3.12702 D44 1.05317 0.00100 0.00000 0.02602 0.02605 1.07923 D45 -1.94964 0.00090 0.00000 0.03301 0.03303 -1.91661 D46 2.89309 -0.00027 0.00000 -0.00205 -0.00207 2.89102 D47 -0.10972 -0.00037 0.00000 0.00494 0.00490 -0.10481 D48 -0.60777 0.00158 0.00000 0.01403 0.01403 -0.59373 D49 2.67261 0.00148 0.00000 0.02102 0.02101 2.69362 D50 -1.11312 0.00012 0.00000 -0.00815 -0.00803 -1.12115 D51 3.06906 0.00014 0.00000 -0.01116 -0.01105 3.05801 D52 1.05119 0.00015 0.00000 -0.00892 -0.00879 1.04240 D53 0.57651 -0.00155 0.00000 -0.01169 -0.01170 0.56481 D54 -1.52450 -0.00153 0.00000 -0.01470 -0.01472 -1.53922 D55 2.74082 -0.00152 0.00000 -0.01246 -0.01246 2.72836 D56 -2.91235 0.00033 0.00000 0.00424 0.00423 -2.90812 D57 1.26983 0.00035 0.00000 0.00123 0.00121 1.27104 D58 -0.74804 0.00036 0.00000 0.00347 0.00347 -0.74457 D59 -1.26287 0.00027 0.00000 0.00952 0.00949 -1.25337 D60 1.71736 0.00019 0.00000 -0.00084 -0.00090 1.71646 D61 -3.11915 0.00052 0.00000 0.02663 0.02683 -3.09232 D62 -0.13892 0.00043 0.00000 0.01628 0.01644 -0.12248 D63 0.71306 -0.00161 0.00000 -0.02052 -0.02061 0.69246 D64 -2.58990 -0.00169 0.00000 -0.03087 -0.03100 -2.62090 D65 -2.95623 -0.00076 0.00000 -0.01648 -0.01644 -2.97267 D66 -0.93506 -0.00088 0.00000 -0.01880 -0.01878 -0.95383 D67 1.21874 -0.00086 0.00000 -0.01876 -0.01870 1.20004 D68 1.42004 0.00147 0.00000 0.02178 0.02188 1.44192 D69 -2.84197 0.00134 0.00000 0.01946 0.01954 -2.82243 D70 -0.68817 0.00136 0.00000 0.01949 0.01962 -0.66856 D71 -1.06328 -0.00087 0.00000 -0.02563 -0.02562 -1.08889 D72 0.95790 -0.00100 0.00000 -0.02796 -0.02795 0.92995 D73 3.11170 -0.00098 0.00000 -0.02792 -0.02788 3.08382 D74 -0.06131 0.00005 0.00000 0.00469 0.00465 -0.05665 D75 -3.04160 0.00017 0.00000 0.01463 0.01460 -3.02701 D76 2.94252 0.00010 0.00000 -0.00210 -0.00212 2.94039 D77 -0.03778 0.00021 0.00000 0.00783 0.00782 -0.02996 D78 0.06334 -0.00019 0.00000 -0.00639 -0.00624 0.05710 D79 2.14815 -0.00016 0.00000 -0.00265 -0.00256 2.14559 D80 -2.09822 -0.00020 0.00000 -0.00544 -0.00536 -2.10359 D81 -2.02528 -0.00015 0.00000 -0.00746 -0.00738 -2.03266 D82 0.05952 -0.00012 0.00000 -0.00372 -0.00370 0.05582 D83 2.09634 -0.00017 0.00000 -0.00651 -0.00651 2.08983 D84 2.22117 -0.00006 0.00000 -0.00529 -0.00519 2.21599 D85 -1.97721 -0.00003 0.00000 -0.00155 -0.00151 -1.97872 D86 0.05961 -0.00007 0.00000 -0.00434 -0.00431 0.05530 Item Value Threshold Converged? Maximum Force 0.012400 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.088809 0.001800 NO RMS Displacement 0.022553 0.001200 NO Predicted change in Energy=-4.587643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.475977 8.836347 -1.794834 2 6 0 -8.815646 10.191184 -1.988666 3 8 0 -9.403499 9.605879 0.224467 4 1 0 -9.130622 10.629446 -2.941783 5 1 0 -8.120770 8.101114 -2.510106 6 6 0 -9.454098 10.646775 -0.709644 7 6 0 -8.811370 8.489910 -0.401370 8 8 0 -9.972067 11.691078 -0.347538 9 8 0 -8.713996 7.490319 0.294129 10 6 0 -6.113512 8.818089 -1.911330 11 6 0 -7.191964 11.298501 -1.878764 12 6 0 -6.063324 9.557586 -3.086932 13 6 0 -6.586671 10.858044 -3.071985 14 1 0 -7.655378 12.303535 -1.854027 15 1 0 -5.937229 7.731523 -1.930976 16 6 0 -6.534756 10.906650 -0.589314 17 1 0 -5.702929 11.640517 -0.402772 18 1 0 -7.258466 11.017032 0.263013 19 6 0 -5.967871 9.494081 -0.598673 20 1 0 -4.868013 9.536103 -0.357958 21 1 0 -6.445452 8.875151 0.209400 22 1 0 -5.753195 9.095816 -4.034964 23 1 0 -6.668060 11.442235 -3.998429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410152 0.000000 3 O 2.351607 2.363496 0.000000 4 H 2.226938 1.095315 3.338756 0.000000 5 H 1.085520 2.263437 3.374552 2.756558 0.000000 6 C 2.326372 1.500361 1.399496 2.255523 3.391139 7 C 1.474534 2.326771 1.409850 3.336650 2.252745 8 O 3.533050 2.506052 2.235735 2.926637 4.581686 9 O 2.496440 3.537818 2.226177 4.527562 2.930652 10 C 2.365406 3.031979 4.000782 3.666851 2.213972 11 C 2.778118 1.968394 3.489905 2.309987 3.388888 12 C 2.830300 3.030332 4.703665 3.252425 2.585948 13 C 3.047597 2.566439 4.513206 2.557517 3.204658 14 H 3.563464 2.413789 3.827977 2.482364 4.278712 15 H 2.772077 3.786627 4.491566 4.429158 2.289069 16 C 3.083468 2.769934 3.253295 3.514181 3.751788 17 H 4.182225 3.782148 4.269356 4.383825 4.776420 18 H 3.236117 2.859527 2.567879 3.731743 4.115378 19 C 2.855523 3.244666 3.534628 4.096610 3.198266 20 H 3.946096 4.321128 4.573261 5.103076 4.155883 21 H 2.853331 3.490167 3.047004 4.496404 3.286569 22 H 3.535400 3.842626 5.632729 3.867050 2.986643 23 H 3.862001 3.196311 5.356088 2.800239 3.935552 6 7 8 9 10 6 C 0.000000 7 C 2.271608 0.000000 8 O 1.220648 3.405524 0.000000 9 O 3.393896 1.221631 4.431800 0.000000 10 C 3.993452 3.109038 5.058454 3.659172 0.000000 11 C 2.628467 3.562774 3.198085 4.641152 2.704914 12 C 4.281960 3.987974 5.228226 4.767728 1.389753 13 C 3.721213 4.205892 4.424643 5.215151 2.394246 14 H 2.699974 4.241493 2.830488 5.376085 3.811688 15 H 4.728500 3.342982 5.870712 3.566469 1.100948 16 C 2.933355 3.325497 3.533962 4.147394 2.507441 17 H 3.892681 4.425917 4.269795 5.174586 3.226519 18 H 2.429805 3.039616 2.861947 3.815395 3.297580 19 C 3.673527 3.022048 4.574216 3.514734 1.483659 20 H 4.731749 4.080009 5.540343 4.404774 2.116548 21 H 3.610436 2.473666 4.547157 2.659179 2.147309 22 H 5.211517 4.787752 6.175061 5.484980 2.171815 23 H 4.383021 5.123362 4.930253 6.183005 3.398477 11 12 13 14 15 11 C 0.000000 12 C 2.400893 0.000000 13 C 1.408602 1.401894 0.000000 14 H 1.107004 3.405133 2.171405 0.000000 15 H 3.781589 2.164864 3.390989 4.884797 0.000000 16 C 1.499383 2.877554 2.483689 2.192390 3.498360 17 H 2.124324 3.416607 2.918555 2.521466 4.203634 18 H 2.161216 3.844539 3.405700 2.508881 4.165791 19 C 2.528432 2.490899 2.891467 3.509505 2.209655 20 H 3.289323 2.979350 3.473796 4.203130 2.621853 21 H 3.284865 3.387853 3.836573 4.180367 2.479392 22 H 3.401629 1.099171 2.174272 4.320214 2.514345 23 H 2.188176 2.179091 1.098273 2.512985 4.310204 16 17 18 19 20 16 C 0.000000 17 H 1.124854 0.000000 18 H 1.123566 1.803247 0.000000 19 C 1.522104 2.171581 2.174286 0.000000 20 H 2.170244 2.264432 2.879761 1.126675 0.000000 21 H 2.184699 2.928028 2.291619 1.124340 1.801962 22 H 3.970196 4.435183 4.942622 3.465948 3.807594 23 H 3.453503 3.728209 4.323108 3.980441 4.486261 21 22 23 21 H 0.000000 22 H 4.306105 0.000000 23 H 4.934096 2.518729 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 0.283332 0.656813 -1.128666 2 6 0 0.333235 -0.748385 -1.021632 3 8 0 2.109659 0.139801 0.259599 4 1 0 0.019375 -1.449190 -1.802708 5 1 0 -0.344155 1.282880 -1.755288 6 6 0 1.534839 -1.058651 -0.178445 7 6 0 1.371247 1.203944 -0.297199 8 8 0 2.070829 -2.094263 0.182391 9 8 0 1.770162 2.323019 -0.012735 10 6 0 -1.725682 1.242074 -0.025725 11 6 0 -1.041265 -1.360521 0.247468 12 6 0 -2.491840 0.300320 -0.702124 13 6 0 -2.168844 -1.054092 -0.539186 14 1 0 -0.735710 -2.419180 0.353933 15 1 0 -1.784652 2.306587 -0.300355 16 6 0 -0.824924 -0.543946 1.486237 17 1 0 -1.471023 -0.986133 2.293902 18 1 0 0.238693 -0.643447 1.834404 19 6 0 -1.170611 0.928337 1.313943 20 1 0 -1.945179 1.217673 2.079270 21 1 0 -0.269224 1.568659 1.517976 22 1 0 -3.237082 0.606312 -1.449893 23 1 0 -2.673161 -1.827976 -1.133299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2438792 0.8596484 0.6589047 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9182185092 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.423858288576E-01 A.U. after 15 cycles Convg = 0.4769D-08 -V/T = 0.9997 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 0.018107453 0.003125958 0.000839861 2 6 0.000712542 0.000282601 -0.000302035 3 8 -0.002700900 0.002686812 0.004332317 4 1 -0.004122074 -0.001090727 -0.001172239 5 1 -0.012600759 -0.003726797 -0.004511348 6 6 -0.004341294 0.002619384 -0.001467321 7 6 -0.000234092 -0.006724650 -0.002050687 8 8 0.000256091 -0.000454326 0.000229182 9 8 0.001165908 -0.000526565 0.000121987 10 6 0.003813701 0.003339192 -0.000608633 11 6 0.009755929 0.005783840 -0.001510137 12 6 -0.004530976 0.003615118 0.001984970 13 6 0.001023596 -0.006758428 0.002389401 14 1 -0.001681577 -0.000431395 -0.000575945 15 1 -0.000341418 -0.000447164 0.000713673 16 6 -0.001795328 -0.001331676 0.000838731 17 1 0.000089747 -0.000088019 0.000058355 18 1 0.000003541 0.000275577 0.000013577 19 6 -0.001377379 0.000337675 0.000774008 20 1 0.000003252 -0.000313151 0.000021381 21 1 -0.000129633 0.000264878 0.000147895 22 1 -0.000614110 -0.000367642 -0.000110838 23 1 -0.000462218 -0.000070496 -0.000156155 ------------------------------------------------------------------- Cartesian Forces: Max 0.018107453 RMS 0.003660825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006028794 RMS 0.001191215 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.07722 -0.00561 0.00215 0.00480 0.00631 Eigenvalues --- 0.00907 0.01484 0.01524 0.01849 0.02003 Eigenvalues --- 0.02091 0.02512 0.02634 0.03124 0.03300 Eigenvalues --- 0.03462 0.03533 0.03638 0.03704 0.03782 Eigenvalues --- 0.04066 0.04546 0.04850 0.05216 0.06125 Eigenvalues --- 0.06588 0.07002 0.07438 0.07530 0.08290 Eigenvalues --- 0.08668 0.08743 0.08945 0.09718 0.10394 Eigenvalues --- 0.12137 0.12463 0.14323 0.16392 0.19314 Eigenvalues --- 0.21412 0.23969 0.26219 0.26815 0.29014 Eigenvalues --- 0.29247 0.30605 0.32224 0.32249 0.32336 Eigenvalues --- 0.32802 0.33916 0.35168 0.37199 0.37326 Eigenvalues --- 0.38444 0.38685 0.40523 0.40545 0.42868 Eigenvalues --- 0.48215 0.92444 0.937991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.50939 0.40853 0.23577 0.20355 0.17940 D28 D4 D27 D7 D2 1 0.16902 -0.16258 0.15619 -0.15533 0.15123 RFO step: Lambda0=7.094204838D-07 Lambda=-1.35860032D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02458951 RMS(Int)= 0.00056113 Iteration 2 RMS(Cart)= 0.00046698 RMS(Int)= 0.00031698 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66480 0.00130 0.00000 0.00355 0.00343 2.66823 R2 2.05134 0.00106 0.00000 0.00206 0.00203 2.05336 R3 2.78646 0.00118 0.00000 0.00227 0.00235 2.78882 R4 4.46997 -0.00311 0.00000 -0.09644 -0.09675 4.37322 R5 2.06985 0.00024 0.00000 -0.00118 -0.00118 2.06867 R6 2.83527 0.00246 0.00000 -0.00638 -0.00639 2.82888 R7 3.71973 0.00160 0.00000 0.06618 0.06610 3.78582 R8 2.64466 0.00312 0.00000 0.01314 0.01300 2.65767 R9 2.66423 0.00603 0.00000 0.02577 0.02569 2.68992 R10 4.36524 0.00290 0.00000 0.05717 0.05717 4.42242 R11 4.18380 0.00315 0.00000 0.07847 0.07866 4.26246 R12 2.30669 -0.00043 0.00000 -0.00028 -0.00028 2.30641 R13 2.30855 0.00059 0.00000 -0.00074 -0.00074 2.30781 R14 2.62625 -0.00204 0.00000 0.00109 0.00101 2.62726 R15 2.08049 0.00037 0.00000 0.00033 0.00033 2.08082 R16 2.80371 0.00061 0.00000 0.00195 0.00206 2.80577 R17 2.66187 -0.00207 0.00000 -0.00373 -0.00343 2.65844 R18 2.09193 0.00030 0.00000 -0.00266 -0.00266 2.08928 R19 2.83342 0.00045 0.00000 -0.00343 -0.00348 2.82994 R20 2.64920 -0.00485 0.00000 -0.02791 -0.02766 2.62153 R21 2.07713 0.00008 0.00000 0.00081 0.00081 2.07794 R22 2.07543 0.00013 0.00000 0.00104 0.00104 2.07647 R23 2.12567 0.00002 0.00000 0.00046 0.00046 2.12613 R24 2.12323 0.00004 0.00000 0.00013 0.00013 2.12337 R25 2.87636 -0.00009 0.00000 0.00036 0.00043 2.87679 R26 2.12911 0.00000 0.00000 -0.00032 -0.00032 2.12879 R27 2.12469 0.00002 0.00000 -0.00022 -0.00022 2.12448 A1 2.26398 -0.00050 0.00000 -0.00880 -0.01188 2.25210 A2 1.87637 0.00088 0.00000 0.00211 0.00187 1.87824 A3 1.81442 -0.00004 0.00000 0.01142 0.01152 1.82594 A4 2.13885 -0.00068 0.00000 -0.00153 -0.00246 2.13639 A5 1.19770 0.00285 0.00000 0.08039 0.08093 1.27863 A6 1.84617 -0.00035 0.00000 -0.01872 -0.01878 1.82739 A7 2.18133 -0.00075 0.00000 0.00043 0.00042 2.18175 A8 1.85154 0.00070 0.00000 0.00814 0.00822 1.85976 A9 1.91146 -0.00049 0.00000 -0.00678 -0.00716 1.90430 A10 2.09201 -0.00069 0.00000 0.00007 -0.00001 2.09200 A11 1.63154 0.00077 0.00000 -0.00029 -0.00031 1.63123 A12 1.70378 0.00096 0.00000 -0.00855 -0.00829 1.69549 A13 1.88349 -0.00050 0.00000 -0.00200 -0.00211 1.88138 A14 1.90473 -0.00038 0.00000 -0.00178 -0.00179 1.90294 A15 2.33678 0.00058 0.00000 0.00375 0.00376 2.34053 A16 2.04166 -0.00020 0.00000 -0.00197 -0.00196 2.03970 A17 1.90610 -0.00073 0.00000 -0.00541 -0.00528 1.90082 A18 2.36333 -0.00037 0.00000 -0.00113 -0.00120 2.36213 A19 2.01356 0.00109 0.00000 0.00659 0.00652 2.02008 A20 1.64449 -0.00082 0.00000 -0.00194 -0.00207 1.64241 A21 1.74002 -0.00079 0.00000 -0.01787 -0.01790 1.72212 A22 1.62177 0.00075 0.00000 0.02379 0.02390 1.64567 A23 2.09934 0.00016 0.00000 -0.00153 -0.00143 2.09792 A24 2.09720 0.00016 0.00000 0.00049 0.00029 2.09749 A25 2.03727 -0.00003 0.00000 -0.00014 -0.00006 2.03721 A26 1.70243 -0.00102 0.00000 -0.02165 -0.02164 1.68079 A27 1.73825 -0.00016 0.00000 -0.00419 -0.00410 1.73414 A28 1.83647 -0.00051 0.00000 -0.01312 -0.01305 1.82342 A29 2.07454 0.00062 0.00000 0.00899 0.00869 2.08322 A30 2.04701 0.00034 0.00000 0.00746 0.00708 2.05409 A31 1.98399 0.00010 0.00000 0.00774 0.00755 1.99154 A32 2.06134 0.00128 0.00000 0.00337 0.00328 2.06462 A33 2.11325 -0.00086 0.00000 -0.00681 -0.00677 2.10648 A34 2.09929 -0.00039 0.00000 0.00295 0.00300 2.10229 A35 2.04825 0.00068 0.00000 0.00332 0.00360 2.05185 A36 2.11343 -0.00044 0.00000 -0.00592 -0.00606 2.10737 A37 2.10843 -0.00024 0.00000 0.00161 0.00146 2.10989 A38 1.87156 -0.00001 0.00000 -0.00009 -0.00006 1.87150 A39 1.92237 0.00013 0.00000 0.00201 0.00196 1.92433 A40 1.98285 -0.00022 0.00000 -0.00192 -0.00188 1.98097 A41 1.86129 -0.00008 0.00000 -0.00156 -0.00156 1.85973 A42 1.90823 -0.00026 0.00000 0.00098 0.00093 1.90916 A43 1.91318 0.00044 0.00000 0.00057 0.00060 1.91377 A44 1.97329 -0.00075 0.00000 -0.00308 -0.00287 1.97043 A45 1.87743 0.00025 0.00000 0.00219 0.00208 1.87951 A46 1.92129 0.00027 0.00000 0.00138 0.00135 1.92264 A47 1.90460 -0.00021 0.00000 0.00137 0.00134 1.90595 A48 1.92650 0.00061 0.00000 -0.00005 -0.00014 1.92636 A49 1.85629 -0.00014 0.00000 -0.00167 -0.00163 1.85466 D1 0.42336 -0.00251 0.00000 -0.09796 -0.09759 0.32578 D2 2.98094 -0.00389 0.00000 -0.08327 -0.08268 2.89826 D3 -1.48018 -0.00269 0.00000 -0.09199 -0.09126 -1.57145 D4 -2.62252 0.00109 0.00000 0.00035 0.00024 -2.62228 D5 -0.06494 -0.00029 0.00000 0.01505 0.01515 -0.04979 D6 1.75712 0.00091 0.00000 0.00633 0.00657 1.76369 D7 1.70850 0.00115 0.00000 0.01547 0.01549 1.72399 D8 -2.01711 -0.00023 0.00000 0.03017 0.03040 -1.98671 D9 -0.19505 0.00097 0.00000 0.02145 0.02182 -0.17323 D10 0.04522 -0.00007 0.00000 -0.01569 -0.01565 0.02957 D11 -3.11979 -0.00046 0.00000 -0.01299 -0.01308 -3.13287 D12 -3.00905 0.00320 0.00000 0.07451 0.07492 -2.93413 D13 0.10911 0.00282 0.00000 0.07721 0.07749 0.18661 D14 1.97569 0.00009 0.00000 -0.01020 -0.01019 1.96550 D15 -1.18932 -0.00030 0.00000 -0.00749 -0.00762 -1.19694 D16 -0.85300 -0.00020 0.00000 -0.02023 -0.02050 -0.87351 D17 -2.97721 -0.00002 0.00000 -0.01474 -0.01524 -2.99245 D18 1.25090 -0.00004 0.00000 -0.01719 -0.01754 1.23336 D19 1.37358 -0.00069 0.00000 -0.03214 -0.03125 1.34233 D20 -0.75063 -0.00050 0.00000 -0.02664 -0.02599 -0.77661 D21 -2.80570 -0.00052 0.00000 -0.02909 -0.02828 -2.83399 D22 -2.82700 -0.00103 0.00000 -0.01998 -0.01986 -2.84686 D23 1.33198 -0.00084 0.00000 -0.01448 -0.01460 1.31738 D24 -0.72309 -0.00086 0.00000 -0.01693 -0.01689 -0.73999 D25 0.06499 0.00048 0.00000 -0.01050 -0.01051 0.05448 D26 -3.08385 0.00028 0.00000 -0.00900 -0.00916 -3.09301 D27 2.65863 -0.00086 0.00000 0.00323 0.00344 2.66208 D28 -0.49022 -0.00107 0.00000 0.00473 0.00480 -0.48542 D29 -1.90578 0.00047 0.00000 -0.00223 -0.00190 -1.90768 D30 1.22855 0.00026 0.00000 -0.00073 -0.00054 1.22801 D31 1.20829 -0.00151 0.00000 -0.02404 -0.02402 1.18427 D32 -2.96169 -0.00119 0.00000 -0.02171 -0.02176 -2.98345 D33 -0.90382 -0.00131 0.00000 -0.01936 -0.01947 -0.92329 D34 -1.04528 -0.00089 0.00000 -0.02189 -0.02173 -1.06701 D35 1.06793 -0.00057 0.00000 -0.01957 -0.01948 1.04845 D36 3.12580 -0.00069 0.00000 -0.01721 -0.01718 3.10861 D37 3.13026 -0.00048 0.00000 -0.02062 -0.02043 3.10982 D38 -1.03972 -0.00015 0.00000 -0.01829 -0.01818 -1.05790 D39 1.01815 -0.00027 0.00000 -0.01594 -0.01589 1.00226 D40 -0.03719 -0.00051 0.00000 0.00109 0.00109 -0.03609 D41 3.11027 -0.00034 0.00000 -0.00015 -0.00003 3.11025 D42 -0.00362 0.00039 0.00000 0.00869 0.00867 0.00504 D43 -3.12702 0.00070 0.00000 0.00666 0.00674 -3.12028 D44 1.07923 0.00134 0.00000 0.02695 0.02705 1.10628 D45 -1.91661 0.00115 0.00000 0.03050 0.03054 -1.88606 D46 2.89102 -0.00006 0.00000 0.00435 0.00441 2.89543 D47 -0.10481 -0.00026 0.00000 0.00789 0.00790 -0.09691 D48 -0.59373 0.00092 0.00000 0.00034 0.00039 -0.59335 D49 2.69362 0.00073 0.00000 0.00388 0.00388 2.69750 D50 -1.12115 -0.00091 0.00000 -0.01229 -0.01222 -1.13337 D51 3.05801 -0.00036 0.00000 -0.01358 -0.01354 3.04447 D52 1.04240 -0.00047 0.00000 -0.01354 -0.01347 1.02894 D53 0.56481 -0.00140 0.00000 -0.00043 -0.00041 0.56440 D54 -1.53922 -0.00084 0.00000 -0.00172 -0.00173 -1.54095 D55 2.72836 -0.00095 0.00000 -0.00168 -0.00166 2.72670 D56 -2.90812 -0.00041 0.00000 -0.00457 -0.00456 -2.91268 D57 1.27104 0.00014 0.00000 -0.00587 -0.00588 1.26516 D58 -0.74457 0.00004 0.00000 -0.00583 -0.00581 -0.75038 D59 -1.25337 -0.00002 0.00000 0.01422 0.01418 -1.23919 D60 1.71646 -0.00001 0.00000 0.00799 0.00797 1.72443 D61 -3.09232 0.00061 0.00000 0.02972 0.02980 -3.06251 D62 -0.12248 0.00063 0.00000 0.02349 0.02359 -0.09889 D63 0.69246 -0.00112 0.00000 -0.01178 -0.01186 0.68060 D64 -2.62090 -0.00111 0.00000 -0.01801 -0.01807 -2.63897 D65 -2.97267 -0.00035 0.00000 -0.01597 -0.01597 -2.98865 D66 -0.95383 -0.00038 0.00000 -0.01683 -0.01684 -0.97067 D67 1.20004 0.00013 0.00000 -0.01593 -0.01593 1.18411 D68 1.44192 0.00106 0.00000 0.01508 0.01517 1.45708 D69 -2.82243 0.00102 0.00000 0.01422 0.01430 -2.80812 D70 -0.66856 0.00153 0.00000 0.01512 0.01521 -0.65335 D71 -1.08889 -0.00077 0.00000 -0.02478 -0.02478 -1.11367 D72 0.92995 -0.00081 0.00000 -0.02564 -0.02565 0.90430 D73 3.08382 -0.00030 0.00000 -0.02474 -0.02474 3.05908 D74 -0.05665 0.00007 0.00000 0.00613 0.00611 -0.05055 D75 -3.02701 0.00007 0.00000 0.01312 0.01311 -3.01389 D76 2.94039 0.00022 0.00000 0.00176 0.00178 2.94217 D77 -0.02996 0.00022 0.00000 0.00876 0.00878 -0.02118 D78 0.05710 -0.00018 0.00000 -0.00896 -0.00888 0.04822 D79 2.14559 -0.00049 0.00000 -0.00723 -0.00717 2.13841 D80 -2.10359 -0.00044 0.00000 -0.00847 -0.00845 -2.11203 D81 -2.03266 0.00016 0.00000 -0.00827 -0.00823 -2.04089 D82 0.05582 -0.00015 0.00000 -0.00654 -0.00652 0.04930 D83 2.08983 -0.00010 0.00000 -0.00778 -0.00779 2.08204 D84 2.21599 0.00016 0.00000 -0.00727 -0.00722 2.20876 D85 -1.97872 -0.00015 0.00000 -0.00555 -0.00551 -1.98423 D86 0.05530 -0.00010 0.00000 -0.00679 -0.00679 0.04851 Item Value Threshold Converged? Maximum Force 0.006029 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.091549 0.001800 NO RMS Displacement 0.024519 0.001200 NO Predicted change in Energy=-3.538258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.454621 8.831392 -1.812302 2 6 0 -8.814473 10.184815 -1.992311 3 8 0 -9.374673 9.584628 0.225290 4 1 0 -9.137718 10.628002 -2.939648 5 1 0 -8.169216 8.094179 -2.557786 6 6 0 -9.437536 10.635029 -0.707771 7 6 0 -8.781491 8.463611 -0.420966 8 8 0 -9.953729 11.675547 -0.332960 9 8 0 -8.677149 7.453897 0.258018 10 6 0 -6.141834 8.826213 -1.893281 11 6 0 -7.168310 11.321295 -1.882525 12 6 0 -6.081993 9.557810 -3.073994 13 6 0 -6.578059 10.853335 -3.070662 14 1 0 -7.640507 12.320890 -1.868984 15 1 0 -5.978680 7.737335 -1.907471 16 6 0 -6.528659 10.929383 -0.586425 17 1 0 -5.687556 11.652455 -0.397847 18 1 0 -7.256081 11.056498 0.260487 19 6 0 -5.983324 9.508082 -0.583926 20 1 0 -4.883328 9.533702 -0.342317 21 1 0 -6.470292 8.903488 0.229221 22 1 0 -5.783284 9.077848 -4.017143 23 1 0 -6.662349 11.427484 -4.003752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411967 0.000000 3 O 2.359162 2.364699 0.000000 4 H 2.228304 1.094692 3.340900 0.000000 5 H 1.086593 2.259841 3.379361 2.739357 0.000000 6 C 2.332213 1.496977 1.406377 2.251936 3.389264 7 C 1.475780 2.330828 1.423444 3.339948 2.253300 8 O 3.539068 2.504722 2.240288 2.925414 4.578268 9 O 2.496645 3.541292 2.242237 4.529032 2.932014 10 C 2.314210 2.999768 3.938882 3.649198 2.255596 11 C 2.803417 2.003371 3.510974 2.340242 3.445587 12 C 2.783687 3.004933 4.661302 3.240496 2.600997 13 C 3.032030 2.571247 4.504883 2.572896 3.226107 14 H 3.583656 2.440538 3.857518 2.500766 4.314982 15 H 2.708560 3.746876 4.415193 4.404641 2.312724 16 C 3.100592 2.784932 3.250699 3.526426 3.823098 17 H 4.197110 3.804458 4.273060 4.406118 4.846164 18 H 3.268647 2.874633 2.579936 3.736982 4.189488 19 C 2.841501 3.233717 3.487397 4.093147 3.267012 20 H 3.925331 4.312810 4.527355 5.103279 4.216347 21 H 2.847907 3.474505 2.983185 4.486741 3.362845 22 H 3.472478 3.809650 5.581500 3.849182 2.964793 23 H 3.841144 3.197149 5.351413 2.810505 3.933496 6 7 8 9 10 6 C 0.000000 7 C 2.286418 0.000000 8 O 1.220499 3.420296 0.000000 9 O 3.410357 1.221240 4.449859 0.000000 10 C 3.941941 3.044172 5.008378 3.597104 0.000000 11 C 2.645826 3.592335 3.207056 4.670683 2.698000 12 C 4.244889 3.939940 5.195038 4.718430 1.390287 13 C 3.715848 4.193661 4.423370 5.200237 2.384479 14 H 2.723942 4.275185 2.850760 5.411689 3.802550 15 H 4.669003 3.254677 5.812883 3.471514 1.101125 16 C 2.926249 3.344049 3.514557 4.172301 2.506159 17 H 3.897892 4.443164 4.266729 5.195740 3.229604 18 H 2.423614 3.084529 2.830672 3.872747 3.294608 19 C 3.635509 2.991190 4.530454 3.490736 1.484750 20 H 4.699711 4.043137 5.504231 4.367958 2.118931 21 H 3.561000 2.440876 4.487170 2.640522 2.149156 22 H 5.170137 4.722185 6.141161 5.411901 2.168563 23 H 4.380997 5.109958 4.936540 6.165346 3.389932 11 12 13 14 15 11 C 0.000000 12 C 2.389469 0.000000 13 C 1.406788 1.387255 0.000000 14 H 1.105597 3.393468 2.174062 0.000000 15 H 3.776322 2.164620 3.379604 4.875667 0.000000 16 C 1.497540 2.875539 2.485892 2.194871 3.498115 17 H 2.122869 3.421241 2.928401 2.534772 4.206173 18 H 2.161093 3.839702 3.405517 2.506216 4.165170 19 C 2.525528 2.492518 2.889164 3.508493 2.210732 20 H 3.284642 2.983193 3.472379 4.207276 2.622296 21 H 3.285193 3.389712 3.834416 4.177380 2.483354 22 H 3.392336 1.099600 2.163295 4.310590 2.507164 23 H 2.183317 2.167243 1.098822 2.512409 4.298721 16 17 18 19 20 16 C 0.000000 17 H 1.125100 0.000000 18 H 1.123637 1.802454 0.000000 19 C 1.522332 2.172658 2.174980 0.000000 20 H 2.171320 2.266933 2.883095 1.126508 0.000000 21 H 2.184705 2.926212 2.292138 1.124225 1.800633 22 H 3.969080 4.442643 4.937845 3.465847 3.810784 23 H 3.456024 3.742110 4.321329 3.979999 4.489703 21 22 23 21 H 0.000000 22 H 4.305112 0.000000 23 H 4.932089 2.508730 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 0.278325 0.669767 -1.124119 2 6 0 0.322476 -0.739020 -1.040319 3 8 0 2.098467 0.111388 0.269057 4 1 0 0.003511 -1.425443 -1.831163 5 1 0 -0.295007 1.297432 -1.800886 6 6 0 1.507851 -1.078926 -0.191619 7 6 0 1.371501 1.201416 -0.287316 8 8 0 2.027450 -2.125206 0.161838 9 8 0 1.780294 2.314948 0.003135 10 6 0 -1.658943 1.261032 -0.004760 11 6 0 -1.087121 -1.364429 0.238507 12 6 0 -2.454724 0.356398 -0.698496 13 6 0 -2.189287 -0.997650 -0.555065 14 1 0 -0.802947 -2.430343 0.312114 15 1 0 -1.680844 2.330838 -0.264586 16 6 0 -0.835778 -0.576770 1.487124 17 1 0 -1.496863 -1.005427 2.290286 18 1 0 0.223432 -0.722741 1.832561 19 6 0 -1.124420 0.910214 1.335275 20 1 0 -1.890775 1.218982 2.101031 21 1 0 -0.200626 1.512507 1.553747 22 1 0 -3.178769 0.705977 -1.448613 23 1 0 -2.710084 -1.743012 -1.172004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342462 0.8698364 0.6648633 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2659740897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.450685766831E-01 A.U. after 15 cycles Convg = 0.5452D-08 -V/T = 0.9997 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 0.016330538 0.003105796 0.000560607 2 6 0.001489297 0.001041306 0.000611132 3 8 0.002056145 -0.003009557 -0.004221439 4 1 -0.003076780 -0.000833621 -0.001073383 5 1 -0.010997896 -0.002931403 -0.003401640 6 6 -0.002879300 -0.004413614 0.002297862 7 6 -0.004518902 0.003088189 0.001623893 8 8 0.000318753 -0.000747373 0.000413397 9 8 0.000168538 0.002282272 -0.000035397 10 6 0.000434836 -0.000604302 0.003447962 11 6 0.005537510 0.004968927 0.000633442 12 6 0.001670287 -0.007040992 -0.001673328 13 6 -0.003418620 0.005891763 -0.000143518 14 1 -0.001463714 -0.000274703 -0.000594900 15 1 0.000063455 -0.000329042 0.000843496 16 6 -0.001230406 -0.000909190 0.000896951 17 1 0.000145298 -0.000200682 0.000064101 18 1 -0.000056455 0.000291731 -0.000046382 19 6 -0.000359583 0.000608187 0.000420643 20 1 -0.000004725 -0.000156267 -0.000092111 21 1 0.000025435 0.000223063 0.000147687 22 1 -0.000095088 -0.000503854 -0.000374119 23 1 -0.000138622 0.000453365 -0.000304958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016330538 RMS 0.003215805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007641755 RMS 0.001219103 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.07716 -0.00303 0.00214 0.00485 0.00622 Eigenvalues --- 0.00907 0.01470 0.01520 0.01840 0.02005 Eigenvalues --- 0.02024 0.02512 0.02632 0.03126 0.03288 Eigenvalues --- 0.03459 0.03534 0.03639 0.03697 0.03780 Eigenvalues --- 0.04064 0.04549 0.04837 0.05204 0.06117 Eigenvalues --- 0.06593 0.07017 0.07441 0.07539 0.08335 Eigenvalues --- 0.08669 0.08736 0.08942 0.09719 0.10395 Eigenvalues --- 0.12113 0.12460 0.14335 0.16373 0.19324 Eigenvalues --- 0.21411 0.24772 0.26209 0.27034 0.29078 Eigenvalues --- 0.29255 0.30703 0.32233 0.32253 0.32336 Eigenvalues --- 0.32838 0.33932 0.35268 0.37260 0.37328 Eigenvalues --- 0.38461 0.38733 0.40535 0.40547 0.43059 Eigenvalues --- 0.48291 0.92455 0.938281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.49432 0.42769 0.22467 0.18647 0.17845 D28 D2 D4 D7 D27 1 0.16774 0.16725 -0.16280 -0.15971 0.15525 RFO step: Lambda0=6.145009535D-05 Lambda=-1.14885780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.02444060 RMS(Int)= 0.00052763 Iteration 2 RMS(Cart)= 0.00042925 RMS(Int)= 0.00030134 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00030134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66823 0.00026 0.00000 -0.00371 -0.00370 2.66453 R2 2.05336 0.00103 0.00000 0.00149 0.00152 2.05488 R3 2.78882 -0.00004 0.00000 0.00573 0.00580 2.79462 R4 4.37322 -0.00257 0.00000 -0.06750 -0.06762 4.30560 R5 2.06867 0.00065 0.00000 -0.00090 -0.00092 2.06775 R6 2.82888 0.00097 0.00000 -0.00260 -0.00260 2.82627 R7 3.78582 0.00112 0.00000 0.07151 0.07158 3.85740 R8 2.65767 -0.00333 0.00000 -0.00582 -0.00593 2.65174 R9 2.68992 -0.00640 0.00000 -0.02399 -0.02406 2.66585 R10 4.42242 0.00163 0.00000 0.06253 0.06256 4.48497 R11 4.26246 0.00217 0.00000 0.09724 0.09713 4.35959 R12 2.30641 -0.00065 0.00000 -0.00005 -0.00005 2.30636 R13 2.30781 -0.00189 0.00000 -0.00005 -0.00005 2.30776 R14 2.62726 0.00168 0.00000 0.00153 0.00136 2.62862 R15 2.08082 0.00032 0.00000 -0.00049 -0.00049 2.08033 R16 2.80577 0.00079 0.00000 0.00146 0.00151 2.80728 R17 2.65844 0.00007 0.00000 -0.00868 -0.00837 2.65007 R18 2.08928 0.00037 0.00000 -0.00230 -0.00230 2.08698 R19 2.82994 0.00107 0.00000 -0.00381 -0.00385 2.82609 R20 2.62153 0.00764 0.00000 0.03628 0.03643 2.65796 R21 2.07794 0.00051 0.00000 -0.00057 -0.00057 2.07737 R22 2.07647 0.00051 0.00000 -0.00029 -0.00029 2.07619 R23 2.12613 -0.00001 0.00000 0.00050 0.00050 2.12663 R24 2.12337 0.00003 0.00000 0.00043 0.00043 2.12380 R25 2.87679 0.00085 0.00000 -0.00077 -0.00076 2.87603 R26 2.12879 -0.00003 0.00000 -0.00017 -0.00017 2.12862 R27 2.12448 -0.00002 0.00000 0.00018 0.00018 2.12466 A1 2.25210 0.00060 0.00000 -0.00748 -0.01039 2.24171 A2 1.87824 -0.00109 0.00000 -0.00412 -0.00433 1.87391 A3 1.82594 0.00112 0.00000 0.01399 0.01387 1.83981 A4 2.13639 -0.00011 0.00000 -0.00472 -0.00571 2.13067 A5 1.27863 0.00211 0.00000 0.07775 0.07835 1.35698 A6 1.82739 -0.00018 0.00000 -0.01749 -0.01755 1.80983 A7 2.18175 0.00020 0.00000 0.00392 0.00398 2.18573 A8 1.85976 -0.00160 0.00000 -0.00242 -0.00237 1.85739 A9 1.90430 0.00038 0.00000 -0.00223 -0.00250 1.90180 A10 2.09200 0.00041 0.00000 0.00066 0.00060 2.09260 A11 1.63123 0.00017 0.00000 -0.00014 -0.00022 1.63100 A12 1.69549 0.00134 0.00000 -0.00166 -0.00140 1.69409 A13 1.88138 0.00075 0.00000 0.00171 0.00164 1.88302 A14 1.90294 0.00047 0.00000 0.00157 0.00159 1.90453 A15 2.34053 0.00048 0.00000 0.00340 0.00340 2.34393 A16 2.03970 -0.00095 0.00000 -0.00497 -0.00498 2.03471 A17 1.90082 0.00145 0.00000 0.00390 0.00401 1.90483 A18 2.36213 0.00044 0.00000 -0.00182 -0.00188 2.36024 A19 2.02008 -0.00190 0.00000 -0.00203 -0.00209 2.01798 A20 1.64241 -0.00065 0.00000 -0.00921 -0.00944 1.63297 A21 1.72212 0.00011 0.00000 -0.01597 -0.01586 1.70625 A22 1.64567 0.00009 0.00000 0.02118 0.02129 1.66696 A23 2.09792 -0.00020 0.00000 0.00210 0.00213 2.10004 A24 2.09749 0.00023 0.00000 -0.00057 -0.00063 2.09686 A25 2.03721 0.00013 0.00000 -0.00007 -0.00004 2.03717 A26 1.68079 -0.00075 0.00000 -0.02489 -0.02477 1.65602 A27 1.73414 0.00053 0.00000 -0.00616 -0.00606 1.72809 A28 1.82342 -0.00118 0.00000 -0.01413 -0.01408 1.80934 A29 2.08322 -0.00009 0.00000 0.00996 0.00950 2.09272 A30 2.05409 0.00072 0.00000 0.01008 0.00966 2.06375 A31 1.99154 0.00016 0.00000 0.00623 0.00593 1.99747 A32 2.06462 -0.00054 0.00000 -0.00253 -0.00273 2.06188 A33 2.10648 -0.00003 0.00000 0.00559 0.00567 2.11215 A34 2.10229 0.00056 0.00000 -0.00406 -0.00398 2.09831 A35 2.05185 -0.00096 0.00000 -0.00235 -0.00206 2.04978 A36 2.10737 0.00026 0.00000 0.00672 0.00657 2.11394 A37 2.10989 0.00071 0.00000 -0.00512 -0.00527 2.10461 A38 1.87150 -0.00035 0.00000 -0.00114 -0.00105 1.87044 A39 1.92433 -0.00019 0.00000 -0.00084 -0.00094 1.92339 A40 1.98097 0.00089 0.00000 0.00380 0.00383 1.98480 A41 1.85973 0.00012 0.00000 -0.00115 -0.00115 1.85859 A42 1.90916 -0.00001 0.00000 -0.00066 -0.00074 1.90842 A43 1.91377 -0.00048 0.00000 -0.00034 -0.00028 1.91349 A44 1.97043 0.00041 0.00000 0.00524 0.00537 1.97579 A45 1.87951 -0.00004 0.00000 -0.00004 -0.00018 1.87932 A46 1.92264 -0.00014 0.00000 -0.00161 -0.00155 1.92109 A47 1.90595 0.00001 0.00000 -0.00033 -0.00029 1.90566 A48 1.92636 -0.00030 0.00000 -0.00238 -0.00250 1.92386 A49 1.85466 0.00004 0.00000 -0.00119 -0.00117 1.85349 D1 0.32578 -0.00213 0.00000 -0.08572 -0.08546 0.24031 D2 2.89826 -0.00378 0.00000 -0.08220 -0.08185 2.81641 D3 -1.57145 -0.00281 0.00000 -0.08599 -0.08541 -1.65686 D4 -2.62228 0.00140 0.00000 0.00964 0.00948 -2.61280 D5 -0.04979 -0.00025 0.00000 0.01316 0.01309 -0.03670 D6 1.76369 0.00073 0.00000 0.00937 0.00953 1.77321 D7 1.72399 0.00154 0.00000 0.02479 0.02489 1.74888 D8 -1.98671 -0.00011 0.00000 0.02831 0.02851 -1.95820 D9 -0.17323 0.00087 0.00000 0.02452 0.02495 -0.14829 D10 0.02957 -0.00007 0.00000 -0.01315 -0.01314 0.01643 D11 -3.13287 -0.00062 0.00000 -0.01057 -0.01058 3.13973 D12 -2.93413 0.00306 0.00000 0.07487 0.07509 -2.85904 D13 0.18661 0.00252 0.00000 0.07746 0.07764 0.26425 D14 1.96550 0.00067 0.00000 -0.00680 -0.00695 1.95855 D15 -1.19694 0.00013 0.00000 -0.00422 -0.00439 -1.20134 D16 -0.87351 -0.00150 0.00000 -0.02993 -0.03018 -0.90369 D17 -2.99245 -0.00117 0.00000 -0.02721 -0.02774 -3.02019 D18 1.23336 -0.00134 0.00000 -0.02899 -0.02940 1.20397 D19 1.34233 -0.00086 0.00000 -0.03252 -0.03165 1.31068 D20 -0.77661 -0.00053 0.00000 -0.02980 -0.02921 -0.80582 D21 -2.83399 -0.00070 0.00000 -0.03158 -0.03086 -2.86485 D22 -2.84686 -0.00067 0.00000 -0.02400 -0.02379 -2.87065 D23 1.31738 -0.00033 0.00000 -0.02128 -0.02135 1.29603 D24 -0.73999 -0.00051 0.00000 -0.02305 -0.02300 -0.76299 D25 0.05448 0.00062 0.00000 -0.00867 -0.00869 0.04579 D26 -3.09301 0.00044 0.00000 -0.00774 -0.00782 -3.10083 D27 2.66208 -0.00096 0.00000 -0.00401 -0.00391 2.65817 D28 -0.48542 -0.00114 0.00000 -0.00308 -0.00303 -0.48845 D29 -1.90768 0.00013 0.00000 -0.00503 -0.00488 -1.91256 D30 1.22801 -0.00005 0.00000 -0.00410 -0.00401 1.22400 D31 1.18427 0.00016 0.00000 -0.01739 -0.01726 1.16701 D32 -2.98345 0.00000 0.00000 -0.01491 -0.01488 -2.99833 D33 -0.92329 -0.00001 0.00000 -0.01509 -0.01518 -0.93847 D34 -1.06701 -0.00028 0.00000 -0.02090 -0.02071 -1.08772 D35 1.04845 -0.00044 0.00000 -0.01842 -0.01832 1.03013 D36 3.10861 -0.00045 0.00000 -0.01860 -0.01863 3.08999 D37 3.10982 -0.00093 0.00000 -0.02130 -0.02108 3.08875 D38 -1.05790 -0.00109 0.00000 -0.01883 -0.01869 -1.07659 D39 1.00226 -0.00110 0.00000 -0.01900 -0.01900 0.98326 D40 -0.03609 -0.00071 0.00000 0.00045 0.00047 -0.03562 D41 3.11025 -0.00058 0.00000 -0.00033 -0.00025 3.10999 D42 0.00504 0.00049 0.00000 0.00760 0.00757 0.01262 D43 -3.12028 0.00089 0.00000 0.00560 0.00560 -3.11468 D44 1.10628 0.00036 0.00000 0.02382 0.02377 1.13005 D45 -1.88606 0.00033 0.00000 0.03184 0.03184 -1.85423 D46 2.89543 0.00005 0.00000 -0.00015 -0.00020 2.89522 D47 -0.09691 0.00001 0.00000 0.00787 0.00786 -0.08905 D48 -0.59335 0.00061 0.00000 0.00469 0.00467 -0.58867 D49 2.69750 0.00057 0.00000 0.01271 0.01274 2.71024 D50 -1.13337 0.00041 0.00000 -0.00326 -0.00304 -1.13641 D51 3.04447 0.00016 0.00000 -0.00607 -0.00590 3.03857 D52 1.02894 0.00021 0.00000 -0.00378 -0.00359 1.02535 D53 0.56440 -0.00026 0.00000 -0.00148 -0.00147 0.56293 D54 -1.54095 -0.00051 0.00000 -0.00429 -0.00433 -1.54528 D55 2.72670 -0.00046 0.00000 -0.00200 -0.00201 2.72469 D56 -2.91268 0.00021 0.00000 0.00363 0.00366 -2.90902 D57 1.26516 -0.00003 0.00000 0.00082 0.00080 1.26596 D58 -0.75038 0.00002 0.00000 0.00311 0.00312 -0.74726 D59 -1.23919 0.00056 0.00000 0.00910 0.00918 -1.23001 D60 1.72443 0.00067 0.00000 0.00384 0.00386 1.72829 D61 -3.06251 0.00041 0.00000 0.02893 0.02912 -3.03339 D62 -0.09889 0.00052 0.00000 0.02367 0.02380 -0.07510 D63 0.68060 -0.00105 0.00000 -0.01923 -0.01926 0.66134 D64 -2.63897 -0.00094 0.00000 -0.02449 -0.02458 -2.66355 D65 -2.98865 -0.00070 0.00000 -0.01703 -0.01700 -3.00565 D66 -0.97067 -0.00086 0.00000 -0.01947 -0.01944 -0.99011 D67 1.18411 -0.00099 0.00000 -0.01777 -0.01773 1.16638 D68 1.45708 0.00062 0.00000 0.01741 0.01750 1.47459 D69 -2.80812 0.00046 0.00000 0.01498 0.01507 -2.79306 D70 -0.65335 0.00033 0.00000 0.01667 0.01678 -0.63657 D71 -1.11367 -0.00067 0.00000 -0.02945 -0.02943 -1.14310 D72 0.90430 -0.00083 0.00000 -0.03188 -0.03186 0.87244 D73 3.05908 -0.00096 0.00000 -0.03019 -0.03015 3.02893 D74 -0.05055 0.00023 0.00000 0.00880 0.00879 -0.04175 D75 -3.01389 0.00016 0.00000 0.01280 0.01282 -3.00108 D76 2.94217 0.00021 0.00000 0.00166 0.00165 2.94381 D77 -0.02118 0.00015 0.00000 0.00566 0.00567 -0.01551 D78 0.04822 -0.00029 0.00000 -0.00977 -0.00961 0.03861 D79 2.13841 -0.00006 0.00000 -0.00669 -0.00658 2.13184 D80 -2.11203 -0.00018 0.00000 -0.00969 -0.00959 -2.12163 D81 -2.04089 -0.00041 0.00000 -0.01034 -0.01025 -2.05114 D82 0.04930 -0.00018 0.00000 -0.00726 -0.00722 0.04208 D83 2.08204 -0.00030 0.00000 -0.01026 -0.01024 2.07181 D84 2.20876 -0.00026 0.00000 -0.00838 -0.00829 2.20048 D85 -1.98423 -0.00004 0.00000 -0.00530 -0.00525 -1.98948 D86 0.04851 -0.00015 0.00000 -0.00830 -0.00827 0.04024 Item Value Threshold Converged? Maximum Force 0.007642 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.097777 0.001800 NO RMS Displacement 0.024401 0.001200 NO Predicted change in Energy=-3.179021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.437077 8.831499 -1.833766 2 6 0 -8.811438 10.180984 -1.997673 3 8 0 -9.350336 9.550271 0.214256 4 1 0 -9.146585 10.633633 -2.935797 5 1 0 -8.220957 8.091904 -2.601049 6 6 0 -9.423588 10.610236 -0.702361 7 6 0 -8.764819 8.448207 -0.443563 8 8 0 -9.940764 11.641602 -0.304403 9 8 0 -8.659572 7.430320 0.222909 10 6 0 -6.158978 8.826088 -1.872049 11 6 0 -7.142286 11.350701 -1.886334 12 6 0 -6.090855 9.541550 -3.063005 13 6 0 -6.574844 10.862160 -3.072059 14 1 0 -7.626845 12.343047 -1.875909 15 1 0 -6.012852 7.734968 -1.870007 16 6 0 -6.518150 10.953030 -0.586780 17 1 0 -5.667985 11.664976 -0.394951 18 1 0 -7.249468 11.095389 0.254635 19 6 0 -5.992810 9.524723 -0.571604 20 1 0 -4.893084 9.537349 -0.328177 21 1 0 -6.488798 8.936767 0.248397 22 1 0 -5.809656 9.048771 -4.004573 23 1 0 -6.663118 11.418741 -4.015193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410008 0.000000 3 O 2.354797 2.362380 0.000000 4 H 2.228354 1.094208 3.337366 0.000000 5 H 1.087396 2.253216 3.365750 2.725661 0.000000 6 C 2.327485 1.495600 1.403238 2.250669 3.375401 7 C 1.478848 2.328078 1.410709 3.336624 2.253327 8 O 3.535068 2.505184 2.234116 2.927620 4.564283 9 O 2.498543 3.538390 2.229669 4.525021 2.933396 10 C 2.278427 2.981119 3.880963 3.650284 2.306994 11 C 2.832954 2.041250 3.539705 2.373347 3.506295 12 C 2.742255 2.990883 4.622200 3.247509 2.617673 13 C 3.020739 2.573064 4.497140 2.585468 3.256663 14 H 3.604057 2.468321 3.890862 2.520926 4.353276 15 H 2.660932 3.719056 4.333391 4.399824 2.353201 16 C 3.120601 2.801044 3.260471 3.539572 3.891384 17 H 4.215051 3.827826 4.289851 4.429472 4.914405 18 H 3.301065 2.889425 2.608192 3.740471 4.256717 19 C 2.836909 3.226301 3.448363 4.094556 3.337103 20 H 3.914704 4.307550 4.490156 5.108209 4.281354 21 H 2.853467 3.462306 2.926765 4.481325 3.439986 22 H 3.415107 3.784211 5.530500 3.845669 2.949550 23 H 3.820913 3.196515 5.347949 2.819415 3.936307 6 7 8 9 10 6 C 0.000000 7 C 2.274933 0.000000 8 O 1.220474 3.405875 0.000000 9 O 3.398781 1.221211 4.433329 0.000000 10 C 3.899876 2.995625 4.968555 3.548237 0.000000 11 C 2.674775 3.624730 3.227788 4.703238 2.709385 12 C 4.221592 3.899610 5.180918 4.674701 1.391008 13 C 3.714065 4.187141 4.426835 5.194269 2.399700 14 H 2.758285 4.303066 2.883727 5.441182 3.810991 15 H 4.611257 3.180688 5.756857 3.387954 1.100863 16 C 2.927873 3.367814 3.502593 4.201282 2.510936 17 H 3.912995 4.465461 4.273803 5.221461 3.237619 18 H 2.424461 3.129112 2.802489 3.927102 3.295706 19 C 3.600788 2.976460 4.487640 3.482728 1.485550 20 H 4.670821 4.023665 5.468778 4.350828 2.119415 21 H 3.509620 2.428533 4.420158 2.642403 2.148795 22 H 5.138413 4.666311 6.122099 5.349113 2.172389 23 H 4.387338 5.098800 4.956067 6.152629 3.401334 11 12 13 14 15 11 C 0.000000 12 C 2.400643 0.000000 13 C 1.402357 1.406534 0.000000 14 H 1.104381 3.408350 2.174973 0.000000 15 H 3.788062 2.166349 3.397072 4.882561 0.000000 16 C 1.495503 2.882108 2.487586 2.196180 3.501131 17 H 2.120508 3.436025 2.938335 2.547577 4.211851 18 H 2.158801 3.842335 3.402412 2.497655 4.163623 19 C 2.526659 2.493386 2.894784 3.509164 2.211216 20 H 3.282531 2.985626 3.480278 4.211992 2.622917 21 H 3.288039 3.389617 3.839267 4.172598 2.481628 22 H 3.400253 1.099297 2.177952 4.322689 2.514705 23 H 2.183179 2.181283 1.098671 2.521834 4.312176 16 17 18 19 20 16 C 0.000000 17 H 1.125365 0.000000 18 H 1.123865 1.802077 0.000000 19 C 1.521931 2.171958 2.174593 0.000000 20 H 2.170684 2.265332 2.884391 1.126417 0.000000 21 H 2.182590 2.920746 2.288735 1.124321 1.799844 22 H 3.976113 4.460266 4.939894 3.470641 3.820301 23 H 3.462935 3.762589 4.322013 3.986844 4.501861 21 22 23 21 H 0.000000 22 H 4.308309 0.000000 23 H 4.936475 2.518982 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 0.277404 0.676978 -1.119907 2 6 0 0.309598 -0.731258 -1.056980 3 8 0 2.083889 0.087226 0.270730 4 1 0 -0.008923 -1.406340 -1.857042 5 1 0 -0.234250 1.309944 -1.841014 6 6 0 1.483623 -1.089548 -0.202514 7 6 0 1.381891 1.181920 -0.276028 8 8 0 1.992356 -2.141705 0.149218 9 8 0 1.808950 2.286052 0.023755 10 6 0 -1.597025 1.291411 0.020363 11 6 0 -1.141119 -1.371215 0.228545 12 6 0 -2.421729 0.434213 -0.700733 13 6 0 -2.208854 -0.950644 -0.577475 14 1 0 -0.873063 -2.441654 0.272854 15 1 0 -1.569526 2.366139 -0.216500 16 6 0 -0.860481 -0.610393 1.485096 17 1 0 -1.538376 -1.024175 2.282397 18 1 0 0.191795 -0.803861 1.829129 19 6 0 -1.089198 0.888800 1.357103 20 1 0 -1.847853 1.214283 2.123469 21 1 0 -0.143302 1.448072 1.594995 22 1 0 -3.117824 0.821838 -1.458131 23 1 0 -2.744904 -1.658418 -1.224611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307053 0.8748797 0.6697710 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5539857251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.473155492032E-01 A.U. after 15 cycles Convg = 0.4900D-08 -V/T = 0.9997 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 0.011440300 0.001724472 -0.001149131 2 6 -0.002270643 -0.000756370 0.001005885 3 8 -0.001440773 0.000803390 0.002288073 4 1 -0.001320345 -0.000111806 -0.000723526 5 1 -0.007762787 -0.002045230 -0.002326303 6 6 -0.002557836 0.001505582 -0.000359443 7 6 -0.000278672 -0.003968961 -0.000687705 8 8 -0.000011943 0.000128468 0.000093116 9 8 0.000748139 -0.000095893 0.000010686 10 6 -0.000143858 0.002514493 -0.000624189 11 6 0.007303619 0.003400559 -0.001307630 12 6 -0.004531719 0.009154163 0.000907867 13 6 0.003030775 -0.011393479 0.001175635 14 1 -0.001360977 -0.000194679 -0.000706325 15 1 0.000626759 -0.000289551 0.000736265 16 6 -0.001264863 -0.000682830 0.000840335 17 1 0.000152120 -0.000168870 0.000046541 18 1 -0.000052737 0.000288405 -0.000026891 19 6 -0.000140014 0.000138858 0.000512250 20 1 0.000022477 -0.000100219 -0.000223040 21 1 0.000075448 0.000183534 0.000209974 22 1 -0.000342434 0.000101584 0.000158804 23 1 0.000079962 -0.000135623 0.000148751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011440300 RMS 0.002883475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009818487 RMS 0.001085868 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.07718 -0.00553 0.00217 0.00489 0.00640 Eigenvalues --- 0.00907 0.01506 0.01524 0.01853 0.02005 Eigenvalues --- 0.02296 0.02501 0.02647 0.03118 0.03264 Eigenvalues --- 0.03452 0.03534 0.03638 0.03684 0.03779 Eigenvalues --- 0.04052 0.04551 0.04835 0.05194 0.06101 Eigenvalues --- 0.06586 0.07008 0.07439 0.07535 0.08375 Eigenvalues --- 0.08657 0.08724 0.08937 0.09719 0.10391 Eigenvalues --- 0.12082 0.12450 0.14331 0.16357 0.19321 Eigenvalues --- 0.21409 0.25596 0.26221 0.27280 0.29176 Eigenvalues --- 0.29274 0.30766 0.32239 0.32273 0.32336 Eigenvalues --- 0.32856 0.33942 0.35444 0.37302 0.37337 Eigenvalues --- 0.38433 0.38687 0.40543 0.40562 0.43240 Eigenvalues --- 0.48432 0.92457 0.938521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.50142 0.41837 0.23175 0.19667 0.17952 D28 D4 D7 D2 D27 1 0.16805 -0.16299 -0.15928 0.15745 0.15521 RFO step: Lambda0=3.509579199D-06 Lambda=-1.07094171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.02511852 RMS(Int)= 0.00050363 Iteration 2 RMS(Cart)= 0.00043460 RMS(Int)= 0.00028399 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00028399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 0.00020 0.00000 0.00157 0.00148 2.66601 R2 2.05488 0.00095 0.00000 0.00307 0.00310 2.05798 R3 2.79462 0.00096 0.00000 0.00516 0.00522 2.79984 R4 4.30560 -0.00192 0.00000 -0.09808 -0.09808 4.20752 R5 2.06775 0.00008 0.00000 -0.00176 -0.00176 2.06600 R6 2.82627 0.00174 0.00000 -0.00912 -0.00910 2.81718 R7 3.85740 0.00181 0.00000 0.08086 0.08076 3.93817 R8 2.65174 0.00225 0.00000 0.01145 0.01132 2.66306 R9 2.66585 0.00326 0.00000 0.00684 0.00673 2.67259 R10 4.48497 0.00175 0.00000 0.04509 0.04507 4.53005 R11 4.35959 0.00207 0.00000 0.06479 0.06472 4.42430 R12 2.30636 0.00014 0.00000 -0.00002 -0.00002 2.30634 R13 2.30776 0.00015 0.00000 -0.00071 -0.00071 2.30704 R14 2.62862 -0.00084 0.00000 0.00807 0.00799 2.63661 R15 2.08033 0.00037 0.00000 0.00061 0.00061 2.08094 R16 2.80728 0.00013 0.00000 0.00249 0.00263 2.80991 R17 2.65007 -0.00057 0.00000 0.00229 0.00252 2.65259 R18 2.08698 0.00042 0.00000 -0.00255 -0.00255 2.08443 R19 2.82609 0.00017 0.00000 -0.00448 -0.00454 2.82155 R20 2.65796 -0.00982 0.00000 -0.04493 -0.04477 2.61319 R21 2.07737 -0.00027 0.00000 0.00065 0.00065 2.07802 R22 2.07619 -0.00020 0.00000 0.00103 0.00103 2.07721 R23 2.12663 0.00002 0.00000 0.00059 0.00059 2.12722 R24 2.12380 0.00005 0.00000 -0.00004 -0.00004 2.12376 R25 2.87603 -0.00081 0.00000 0.00088 0.00098 2.87701 R26 2.12862 -0.00003 0.00000 -0.00026 -0.00026 2.12836 R27 2.12466 0.00002 0.00000 -0.00042 -0.00042 2.12424 A1 2.24171 -0.00070 0.00000 -0.01506 -0.01752 2.22419 A2 1.87391 0.00067 0.00000 -0.00223 -0.00240 1.87151 A3 1.83981 -0.00036 0.00000 0.01219 0.01209 1.85191 A4 2.13067 -0.00050 0.00000 -0.00522 -0.00610 2.12457 A5 1.35698 0.00178 0.00000 0.07616 0.07688 1.43386 A6 1.80983 0.00007 0.00000 -0.02047 -0.02046 1.78938 A7 2.18573 -0.00053 0.00000 0.00491 0.00464 2.19037 A8 1.85739 0.00057 0.00000 0.00812 0.00806 1.86545 A9 1.90180 -0.00080 0.00000 -0.01091 -0.01128 1.89052 A10 2.09260 -0.00023 0.00000 0.00703 0.00674 2.09934 A11 1.63100 0.00006 0.00000 -0.01453 -0.01448 1.61652 A12 1.69409 0.00118 0.00000 -0.00896 -0.00871 1.68538 A13 1.88302 -0.00007 0.00000 0.00021 0.00008 1.88310 A14 1.90453 -0.00059 0.00000 -0.00317 -0.00314 1.90139 A15 2.34393 0.00033 0.00000 0.00446 0.00444 2.34837 A16 2.03471 0.00026 0.00000 -0.00128 -0.00130 2.03342 A17 1.90483 -0.00058 0.00000 -0.00206 -0.00196 1.90287 A18 2.36024 -0.00010 0.00000 -0.00184 -0.00189 2.35836 A19 2.01798 0.00068 0.00000 0.00395 0.00390 2.02189 A20 1.63297 -0.00051 0.00000 0.00159 0.00158 1.63455 A21 1.70625 -0.00059 0.00000 -0.01249 -0.01251 1.69375 A22 1.66696 0.00126 0.00000 0.03008 0.03019 1.69714 A23 2.10004 0.00040 0.00000 0.00039 0.00046 2.10050 A24 2.09686 -0.00008 0.00000 -0.00421 -0.00449 2.09236 A25 2.03717 -0.00035 0.00000 -0.00250 -0.00250 2.03467 A26 1.65602 -0.00066 0.00000 -0.01870 -0.01867 1.63735 A27 1.72809 -0.00043 0.00000 -0.00765 -0.00755 1.72053 A28 1.80934 0.00025 0.00000 -0.01261 -0.01260 1.79674 A29 2.09272 0.00059 0.00000 0.00631 0.00596 2.09868 A30 2.06375 -0.00006 0.00000 0.00542 0.00508 2.06883 A31 1.99747 -0.00007 0.00000 0.00899 0.00882 2.00629 A32 2.06188 0.00138 0.00000 0.00302 0.00298 2.06487 A33 2.11215 -0.00067 0.00000 -0.00879 -0.00877 2.10338 A34 2.09831 -0.00068 0.00000 0.00541 0.00543 2.10375 A35 2.04978 0.00101 0.00000 0.00606 0.00633 2.05612 A36 2.11394 -0.00040 0.00000 -0.00907 -0.00920 2.10474 A37 2.10461 -0.00057 0.00000 0.00302 0.00289 2.10750 A38 1.87044 0.00014 0.00000 0.00028 0.00029 1.87074 A39 1.92339 0.00024 0.00000 0.00266 0.00265 1.92603 A40 1.98480 -0.00066 0.00000 -0.00424 -0.00423 1.98056 A41 1.85859 -0.00011 0.00000 -0.00122 -0.00122 1.85736 A42 1.90842 -0.00023 0.00000 -0.00016 -0.00018 1.90824 A43 1.91349 0.00064 0.00000 0.00276 0.00277 1.91626 A44 1.97579 -0.00097 0.00000 -0.00301 -0.00278 1.97301 A45 1.87932 0.00025 0.00000 0.00053 0.00045 1.87977 A46 1.92109 0.00036 0.00000 0.00247 0.00242 1.92351 A47 1.90566 -0.00014 0.00000 0.00060 0.00055 1.90621 A48 1.92386 0.00067 0.00000 0.00037 0.00028 1.92414 A49 1.85349 -0.00014 0.00000 -0.00085 -0.00082 1.85267 D1 0.24031 -0.00189 0.00000 -0.10312 -0.10268 0.13764 D2 2.81641 -0.00223 0.00000 -0.06598 -0.06527 2.75114 D3 -1.65686 -0.00096 0.00000 -0.07684 -0.07607 -1.73293 D4 -2.61280 0.00017 0.00000 -0.01692 -0.01711 -2.62991 D5 -0.03670 -0.00016 0.00000 0.02022 0.02029 -0.01641 D6 1.77321 0.00110 0.00000 0.00935 0.00950 1.78271 D7 1.74888 -0.00002 0.00000 0.00171 0.00168 1.75056 D8 -1.95820 -0.00036 0.00000 0.03885 0.03908 -1.91912 D9 -0.14829 0.00090 0.00000 0.02799 0.02829 -0.12000 D10 0.01643 0.00006 0.00000 -0.01674 -0.01667 -0.00024 D11 3.13973 -0.00019 0.00000 -0.01238 -0.01247 3.12726 D12 -2.85904 0.00202 0.00000 0.06480 0.06531 -2.79374 D13 0.26425 0.00177 0.00000 0.06916 0.06951 0.33376 D14 1.95855 -0.00006 0.00000 -0.01280 -0.01283 1.94572 D15 -1.20134 -0.00031 0.00000 -0.00844 -0.00863 -1.20997 D16 -0.90369 0.00022 0.00000 -0.02253 -0.02292 -0.92661 D17 -3.02019 0.00001 0.00000 -0.02130 -0.02178 -3.04197 D18 1.20397 0.00022 0.00000 -0.02265 -0.02300 1.18097 D19 1.31068 -0.00017 0.00000 -0.02513 -0.02436 1.28632 D20 -0.80582 -0.00038 0.00000 -0.02390 -0.02322 -0.82904 D21 -2.86485 -0.00016 0.00000 -0.02525 -0.02444 -2.88929 D22 -2.87065 -0.00041 0.00000 -0.01650 -0.01651 -2.88716 D23 1.29603 -0.00062 0.00000 -0.01526 -0.01537 1.28067 D24 -0.76299 -0.00041 0.00000 -0.01661 -0.01659 -0.77958 D25 0.04579 0.00019 0.00000 -0.01780 -0.01783 0.02796 D26 -3.10083 0.00002 0.00000 -0.01588 -0.01607 -3.11690 D27 2.65817 -0.00027 0.00000 0.01610 0.01636 2.67453 D28 -0.48845 -0.00043 0.00000 0.01801 0.01813 -0.47033 D29 -1.91256 0.00047 0.00000 -0.00484 -0.00451 -1.91707 D30 1.22400 0.00030 0.00000 -0.00293 -0.00275 1.22125 D31 1.16701 -0.00165 0.00000 -0.02962 -0.02954 1.13747 D32 -2.99833 -0.00128 0.00000 -0.02906 -0.02904 -3.02737 D33 -0.93847 -0.00143 0.00000 -0.02606 -0.02605 -0.96452 D34 -1.08772 -0.00080 0.00000 -0.02404 -0.02392 -1.11163 D35 1.03013 -0.00043 0.00000 -0.02348 -0.02342 1.00671 D36 3.08999 -0.00058 0.00000 -0.02047 -0.02043 3.06956 D37 3.08875 -0.00074 0.00000 -0.02729 -0.02714 3.06161 D38 -1.07659 -0.00038 0.00000 -0.02673 -0.02664 -1.10324 D39 0.98326 -0.00053 0.00000 -0.02372 -0.02365 0.95962 D40 -0.03562 -0.00014 0.00000 0.00757 0.00757 -0.02805 D41 3.10999 -0.00001 0.00000 0.00602 0.00614 3.11614 D42 0.01262 0.00007 0.00000 0.00523 0.00522 0.01784 D43 -3.11468 0.00027 0.00000 0.00188 0.00198 -3.11270 D44 1.13005 0.00120 0.00000 0.02605 0.02612 1.15616 D45 -1.85423 0.00099 0.00000 0.02812 0.02814 -1.82609 D46 2.89522 0.00027 0.00000 0.01244 0.01250 2.90773 D47 -0.08905 0.00006 0.00000 0.01451 0.01453 -0.07452 D48 -0.58867 0.00006 0.00000 -0.00934 -0.00930 -0.59798 D49 2.71024 -0.00015 0.00000 -0.00727 -0.00728 2.70296 D50 -1.13641 -0.00085 0.00000 -0.01033 -0.01028 -1.14669 D51 3.03857 -0.00024 0.00000 -0.00956 -0.00954 3.02903 D52 1.02535 -0.00041 0.00000 -0.01014 -0.01009 1.01526 D53 0.56293 -0.00071 0.00000 0.00879 0.00878 0.57171 D54 -1.54528 -0.00010 0.00000 0.00956 0.00952 -1.53575 D55 2.72469 -0.00027 0.00000 0.00897 0.00897 2.73366 D56 -2.90902 -0.00077 0.00000 -0.01166 -0.01164 -2.92066 D57 1.26596 -0.00017 0.00000 -0.01090 -0.01090 1.25506 D58 -0.74726 -0.00033 0.00000 -0.01148 -0.01145 -0.75871 D59 -1.23001 -0.00032 0.00000 0.01431 0.01432 -1.21569 D60 1.72829 -0.00014 0.00000 0.01477 0.01479 1.74308 D61 -3.03339 0.00045 0.00000 0.03331 0.03335 -3.00004 D62 -0.07510 0.00063 0.00000 0.03378 0.03382 -0.04127 D63 0.66134 -0.00043 0.00000 -0.01006 -0.01011 0.65123 D64 -2.66355 -0.00025 0.00000 -0.00959 -0.00964 -2.67319 D65 -3.00565 -0.00018 0.00000 -0.01554 -0.01554 -3.02119 D66 -0.99011 -0.00011 0.00000 -0.01546 -0.01546 -1.00557 D67 1.16638 0.00043 0.00000 -0.01288 -0.01289 1.15349 D68 1.47459 0.00048 0.00000 0.01246 0.01253 1.48711 D69 -2.79306 0.00054 0.00000 0.01255 0.01261 -2.78045 D70 -0.63657 0.00108 0.00000 0.01512 0.01518 -0.62139 D71 -1.14310 -0.00056 0.00000 -0.02785 -0.02789 -1.17099 D72 0.87244 -0.00050 0.00000 -0.02777 -0.02780 0.84464 D73 3.02893 0.00004 0.00000 -0.02520 -0.02523 3.00369 D74 -0.04175 0.00014 0.00000 0.01037 0.01037 -0.03139 D75 -3.00108 -0.00005 0.00000 0.01124 0.01123 -2.98985 D76 2.94381 0.00035 0.00000 0.00699 0.00702 2.95083 D77 -0.01551 0.00015 0.00000 0.00787 0.00788 -0.00763 D78 0.03861 -0.00019 0.00000 -0.01321 -0.01318 0.02544 D79 2.13184 -0.00059 0.00000 -0.01407 -0.01403 2.11781 D80 -2.12163 -0.00047 0.00000 -0.01454 -0.01453 -2.13616 D81 -2.05114 0.00023 0.00000 -0.01067 -0.01066 -2.06180 D82 0.04208 -0.00018 0.00000 -0.01153 -0.01151 0.03057 D83 2.07181 -0.00005 0.00000 -0.01200 -0.01202 2.05979 D84 2.20048 0.00014 0.00000 -0.01067 -0.01066 2.18982 D85 -1.98948 -0.00027 0.00000 -0.01153 -0.01151 -2.00099 D86 0.04024 -0.00014 0.00000 -0.01200 -0.01201 0.02822 Item Value Threshold Converged? Maximum Force 0.009818 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.092064 0.001800 NO RMS Displacement 0.025024 0.001200 NO Predicted change in Energy=-2.579625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.421203 8.825309 -1.853240 2 6 0 -8.818281 10.171111 -1.999795 3 8 0 -9.322757 9.519716 0.212322 4 1 0 -9.149524 10.637427 -2.931505 5 1 0 -8.269675 8.090123 -2.642250 6 6 0 -9.407590 10.592946 -0.697025 7 6 0 -8.740398 8.422408 -0.463652 8 8 0 -9.916851 11.620876 -0.280442 9 8 0 -8.626622 7.395857 0.187257 10 6 0 -6.194697 8.834655 -1.853870 11 6 0 -7.117937 11.371191 -1.891891 12 6 0 -6.109127 9.545838 -3.051191 13 6 0 -6.562305 10.852152 -3.071813 14 1 0 -7.611960 12.357391 -1.897382 15 1 0 -6.055059 7.742401 -1.844292 16 6 0 -6.512770 10.977119 -0.585052 17 1 0 -5.652237 11.676817 -0.392552 18 1 0 -7.246883 11.139083 0.250335 19 6 0 -6.009917 9.540363 -0.558173 20 1 0 -4.909014 9.537280 -0.320463 21 1 0 -6.510270 8.968560 0.270249 22 1 0 -5.832930 9.035476 -3.985247 23 1 0 -6.646858 11.402819 -4.019383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410792 0.000000 3 O 2.358294 2.360566 0.000000 4 H 2.230892 1.093278 3.341099 0.000000 5 H 1.089034 2.245936 3.361741 2.710454 0.000000 6 C 2.331166 1.490785 1.409231 2.249773 3.367919 7 C 1.481610 2.328897 1.414272 3.341256 2.253505 8 O 3.539188 2.502968 2.238445 2.929864 4.556045 9 O 2.499831 3.538638 2.235175 4.528562 2.935222 10 C 2.226526 2.947983 3.810934 3.625230 2.341240 11 C 2.860335 2.083988 3.566077 2.397197 3.557380 12 C 2.701841 2.972526 4.580242 3.232631 2.637102 13 C 3.008075 2.588912 4.492330 2.599903 3.275430 14 H 3.623869 2.499104 3.928114 2.528199 4.381438 15 H 2.602192 3.682147 4.250454 4.374805 2.379532 16 C 3.143358 2.822503 3.264331 3.545942 3.956453 17 H 4.234605 3.856710 4.300194 4.444956 4.977600 18 H 3.340301 2.910214 2.633068 3.741098 4.325426 19 C 2.828922 3.219165 3.401322 4.085754 3.398982 20 H 3.897663 4.301659 4.445818 5.099980 4.333475 21 H 2.860312 3.453424 2.866567 4.472360 3.514229 22 H 3.359878 3.760852 5.480234 3.830981 2.938547 23 H 3.805789 3.211062 5.349190 2.834191 3.937510 6 7 8 9 10 6 C 0.000000 7 C 2.282727 0.000000 8 O 1.220462 3.412887 0.000000 9 O 3.407821 1.220834 4.442321 0.000000 10 C 3.840907 2.929719 4.908476 3.485771 0.000000 11 C 2.697385 3.656169 3.239295 4.733104 2.699599 12 C 4.185498 3.857595 5.146027 4.631171 1.395235 13 C 3.715166 4.177350 4.431216 5.179664 2.385124 14 H 2.788981 4.337401 2.910236 5.476502 3.797394 15 H 4.547669 3.095096 5.692243 3.295484 1.101185 16 C 2.922347 3.391697 3.477784 4.229689 2.510224 17 H 3.920479 4.486977 4.266454 5.244975 3.241543 18 H 2.421655 3.181302 2.764522 3.989912 3.293200 19 C 3.559690 2.951996 4.435065 3.464349 1.486943 20 H 4.636100 3.992862 5.424150 4.320195 2.120849 21 H 3.459582 2.410469 4.352336 2.638034 2.151604 22 H 5.100619 4.607696 6.090015 5.282315 2.171168 23 H 4.394952 5.090086 4.971929 6.137672 3.389596 11 12 13 14 15 11 C 0.000000 12 C 2.386124 0.000000 13 C 1.403690 1.382841 0.000000 14 H 1.103031 3.390370 2.178717 0.000000 15 H 3.781546 2.170694 3.381517 4.870820 0.000000 16 C 1.493100 2.879815 2.490392 2.198995 3.501225 17 H 2.118891 3.437758 2.947327 2.562851 4.213008 18 H 2.158619 3.838358 3.404064 2.496046 4.164775 19 C 2.521595 2.494997 2.888652 3.506518 2.211064 20 H 3.272913 2.982821 3.468745 4.212555 2.618600 21 H 3.288882 3.395015 3.836666 4.170913 2.486355 22 H 3.389535 1.099643 2.160245 4.308044 2.510991 23 H 2.179251 2.162158 1.099214 2.519031 4.298826 16 17 18 19 20 16 C 0.000000 17 H 1.125678 0.000000 18 H 1.123844 1.801487 0.000000 19 C 1.522449 2.172510 2.177079 0.000000 20 H 2.171446 2.266097 2.890884 1.126279 0.000000 21 H 2.183084 2.917221 2.292196 1.124097 1.799001 22 H 3.974102 4.462823 4.936049 3.468584 3.812620 23 H 3.463210 3.770709 4.319731 3.981760 4.492477 21 22 23 21 H 0.000000 22 H 4.309584 0.000000 23 H 4.934087 2.503589 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 0.280934 0.690650 -1.116760 2 6 0 0.299599 -0.719561 -1.080857 3 8 0 2.072419 0.047930 0.275734 4 1 0 -0.040159 -1.379606 -1.883454 5 1 0 -0.172048 1.327624 -1.875093 6 6 0 1.448781 -1.115488 -0.217687 7 6 0 1.395403 1.166142 -0.264096 8 8 0 1.930258 -2.181315 0.131197 9 8 0 1.840843 2.259314 0.047341 10 6 0 -1.514397 1.314357 0.043065 11 6 0 -1.202587 -1.361786 0.212971 12 6 0 -2.380921 0.505124 -0.692435 13 6 0 -2.238888 -0.866890 -0.594188 14 1 0 -0.967261 -2.439417 0.216325 15 1 0 -1.444785 2.392541 -0.169729 16 6 0 -0.881299 -0.642951 1.481590 17 1 0 -1.577867 -1.037453 2.272988 18 1 0 0.160093 -0.894989 1.820713 19 6 0 -1.038684 0.867878 1.379236 20 1 0 -1.789450 1.215035 2.143656 21 1 0 -0.070899 1.378152 1.637317 22 1 0 -3.053372 0.944861 -1.443207 23 1 0 -2.800037 -1.539036 -1.258720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252240 0.8832565 0.6757669 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0092095243 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.488602377978E-01 A.U. after 15 cycles Convg = 0.5574D-08 -V/T = 0.9997 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 0.010944747 -0.000384848 -0.000917342 2 6 0.001595150 0.003989622 0.000778525 3 8 0.000168935 0.000282861 -0.001498390 4 1 -0.001384809 -0.000263775 -0.000614882 5 1 -0.006036092 -0.001630879 -0.001466886 6 6 -0.002484552 -0.002787689 0.001806330 7 6 -0.002140300 0.000443686 0.000512260 8 8 0.000146234 -0.000409589 0.000406181 9 8 0.000393468 0.000474379 0.000159870 10 6 -0.003385951 -0.000971939 0.002249498 11 6 0.002063494 0.001720748 -0.000515317 12 6 0.003893027 -0.010668134 -0.000917119 13 6 -0.004517098 0.010044591 -0.000290934 14 1 -0.000986260 0.000055843 -0.000695201 15 1 0.000977195 -0.000135967 0.000539515 16 6 -0.000446804 -0.000557158 0.000742090 17 1 0.000138317 -0.000209407 0.000122442 18 1 -0.000115520 0.000180084 -0.000096507 19 6 0.000620911 0.000425998 0.000235570 20 1 0.000015332 0.000002593 -0.000231329 21 1 0.000071214 0.000150619 0.000150670 22 1 0.000284016 -0.000446705 -0.000252671 23 1 0.000185343 0.000695065 -0.000206373 ------------------------------------------------------------------- Cartesian Forces: Max 0.010944747 RMS 0.002666234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010803010 RMS 0.001105675 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.07724 -0.00213 0.00217 0.00500 0.00635 Eigenvalues --- 0.00908 0.01502 0.01521 0.01846 0.02005 Eigenvalues --- 0.02253 0.02490 0.02645 0.03124 0.03253 Eigenvalues --- 0.03458 0.03537 0.03639 0.03675 0.03778 Eigenvalues --- 0.04046 0.04558 0.04824 0.05181 0.06078 Eigenvalues --- 0.06586 0.07018 0.07441 0.07540 0.08441 Eigenvalues --- 0.08665 0.08722 0.08937 0.09720 0.10397 Eigenvalues --- 0.12063 0.12454 0.14332 0.16333 0.19342 Eigenvalues --- 0.21422 0.25967 0.26417 0.27532 0.29241 Eigenvalues --- 0.29558 0.30785 0.32241 0.32308 0.32336 Eigenvalues --- 0.32864 0.33950 0.35739 0.37318 0.37386 Eigenvalues --- 0.38311 0.38631 0.40544 0.40608 0.43276 Eigenvalues --- 0.48787 0.92457 0.938541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.47953 0.44192 0.21986 0.17836 0.17827 D2 D28 D7 D4 D27 1 0.17394 0.16414 -0.16286 -0.16023 0.15164 RFO step: Lambda0=8.657304381D-05 Lambda=-7.08366766D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.02442664 RMS(Int)= 0.00050589 Iteration 2 RMS(Cart)= 0.00041680 RMS(Int)= 0.00028133 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66601 0.00324 0.00000 0.00291 0.00290 2.66891 R2 2.05798 0.00105 0.00000 0.00270 0.00281 2.06079 R3 2.79984 0.00054 0.00000 0.00587 0.00593 2.80577 R4 4.20752 -0.00195 0.00000 -0.06428 -0.06419 4.14334 R5 2.06600 0.00067 0.00000 -0.00119 -0.00121 2.06479 R6 2.81718 0.00164 0.00000 -0.00411 -0.00411 2.81307 R7 3.93817 0.00010 0.00000 0.08164 0.08168 4.01985 R8 2.66306 -0.00187 0.00000 -0.00034 -0.00044 2.66262 R9 2.67259 -0.00145 0.00000 -0.00665 -0.00671 2.66587 R10 4.53005 0.00032 0.00000 0.05537 0.05540 4.58545 R11 4.42430 0.00083 0.00000 0.09271 0.09243 4.51673 R12 2.30634 -0.00027 0.00000 0.00010 0.00010 2.30644 R13 2.30704 -0.00028 0.00000 0.00008 0.00008 2.30712 R14 2.63661 0.00088 0.00000 -0.00344 -0.00359 2.63302 R15 2.08094 0.00026 0.00000 0.00029 0.00029 2.08122 R16 2.80991 0.00068 0.00000 0.00259 0.00264 2.81256 R17 2.65259 -0.00040 0.00000 -0.01239 -0.01214 2.64045 R18 2.08443 0.00050 0.00000 -0.00140 -0.00140 2.08302 R19 2.82155 0.00129 0.00000 -0.00363 -0.00366 2.81789 R20 2.61319 0.01080 0.00000 0.04205 0.04216 2.65535 R21 2.07802 0.00049 0.00000 -0.00071 -0.00071 2.07731 R22 2.07721 0.00051 0.00000 -0.00022 -0.00022 2.07700 R23 2.12722 0.00000 0.00000 0.00057 0.00057 2.12779 R24 2.12376 0.00003 0.00000 0.00045 0.00045 2.12421 R25 2.87701 0.00104 0.00000 -0.00078 -0.00075 2.87626 R26 2.12836 -0.00003 0.00000 -0.00014 -0.00014 2.12822 R27 2.12424 0.00000 0.00000 0.00009 0.00009 2.12432 A1 2.22419 0.00048 0.00000 -0.01475 -0.01725 2.20694 A2 1.87151 -0.00087 0.00000 -0.00345 -0.00363 1.86787 A3 1.85191 0.00081 0.00000 0.01255 0.01227 1.86418 A4 2.12457 -0.00032 0.00000 -0.01154 -0.01249 2.11208 A5 1.43386 0.00114 0.00000 0.07678 0.07757 1.51143 A6 1.78938 -0.00008 0.00000 -0.01961 -0.01957 1.76981 A7 2.19037 0.00028 0.00000 0.00551 0.00549 2.19586 A8 1.86545 -0.00120 0.00000 0.00019 0.00021 1.86566 A9 1.89052 0.00021 0.00000 -0.00578 -0.00605 1.88447 A10 2.09934 0.00026 0.00000 0.00258 0.00250 2.10184 A11 1.61652 -0.00006 0.00000 -0.00931 -0.00935 1.60718 A12 1.68538 0.00123 0.00000 0.00041 0.00064 1.68602 A13 1.88310 0.00065 0.00000 -0.00005 -0.00012 1.88298 A14 1.90139 0.00061 0.00000 0.00208 0.00209 1.90348 A15 2.34837 0.00029 0.00000 0.00346 0.00345 2.35182 A16 2.03342 -0.00090 0.00000 -0.00554 -0.00554 2.02788 A17 1.90287 0.00079 0.00000 0.00151 0.00161 1.90448 A18 2.35836 -0.00018 0.00000 -0.00271 -0.00276 2.35560 A19 2.02189 -0.00062 0.00000 0.00124 0.00118 2.02307 A20 1.63455 0.00003 0.00000 -0.00396 -0.00413 1.63042 A21 1.69375 0.00047 0.00000 -0.00994 -0.00981 1.68393 A22 1.69714 -0.00020 0.00000 0.02201 0.02207 1.71921 A23 2.10050 -0.00040 0.00000 0.00173 0.00180 2.10230 A24 2.09236 0.00008 0.00000 -0.00117 -0.00126 2.09110 A25 2.03467 0.00021 0.00000 -0.00331 -0.00332 2.03135 A26 1.63735 0.00014 0.00000 -0.01866 -0.01852 1.61884 A27 1.72053 0.00033 0.00000 -0.01208 -0.01199 1.70854 A28 1.79674 -0.00111 0.00000 -0.01845 -0.01840 1.77834 A29 2.09868 -0.00043 0.00000 0.00657 0.00603 2.10471 A30 2.06883 0.00030 0.00000 0.01035 0.00991 2.07874 A31 2.00629 0.00041 0.00000 0.00722 0.00680 2.01309 A32 2.06487 -0.00086 0.00000 -0.00489 -0.00505 2.05982 A33 2.10338 0.00011 0.00000 0.00743 0.00748 2.11086 A34 2.10375 0.00076 0.00000 -0.00395 -0.00389 2.09985 A35 2.05612 -0.00116 0.00000 -0.00156 -0.00130 2.05482 A36 2.10474 0.00027 0.00000 0.00654 0.00641 2.11115 A37 2.10750 0.00092 0.00000 -0.00534 -0.00548 2.10202 A38 1.87074 -0.00034 0.00000 -0.00012 -0.00004 1.87070 A39 1.92603 -0.00031 0.00000 -0.00093 -0.00102 1.92502 A40 1.98056 0.00110 0.00000 0.00278 0.00280 1.98336 A41 1.85736 0.00017 0.00000 -0.00140 -0.00140 1.85597 A42 1.90824 -0.00013 0.00000 -0.00127 -0.00131 1.90693 A43 1.91626 -0.00054 0.00000 0.00063 0.00066 1.91692 A44 1.97301 0.00064 0.00000 0.00530 0.00541 1.97842 A45 1.87977 -0.00014 0.00000 -0.00183 -0.00195 1.87783 A46 1.92351 -0.00020 0.00000 -0.00027 -0.00022 1.92329 A47 1.90621 -0.00003 0.00000 -0.00029 -0.00023 1.90598 A48 1.92414 -0.00040 0.00000 -0.00281 -0.00294 1.92121 A49 1.85267 0.00012 0.00000 -0.00043 -0.00042 1.85225 D1 0.13764 -0.00126 0.00000 -0.08837 -0.08802 0.04962 D2 2.75114 -0.00248 0.00000 -0.07228 -0.07178 2.67936 D3 -1.73293 -0.00151 0.00000 -0.07399 -0.07333 -1.80625 D4 -2.62991 0.00090 0.00000 -0.00168 -0.00189 -2.63180 D5 -0.01641 -0.00032 0.00000 0.01442 0.01435 -0.00206 D6 1.78271 0.00065 0.00000 0.01271 0.01281 1.79552 D7 1.75056 0.00101 0.00000 0.01645 0.01644 1.76700 D8 -1.91912 -0.00022 0.00000 0.03254 0.03268 -1.88644 D9 -0.12000 0.00075 0.00000 0.03083 0.03114 -0.08886 D10 -0.00024 0.00006 0.00000 -0.01201 -0.01194 -0.01218 D11 3.12726 -0.00033 0.00000 -0.00802 -0.00800 3.11927 D12 -2.79374 0.00185 0.00000 0.06965 0.06992 -2.72382 D13 0.33376 0.00146 0.00000 0.07364 0.07386 0.40762 D14 1.94572 0.00060 0.00000 -0.00760 -0.00779 1.93792 D15 -1.20997 0.00022 0.00000 -0.00361 -0.00385 -1.21382 D16 -0.92661 -0.00142 0.00000 -0.03394 -0.03427 -0.96089 D17 -3.04197 -0.00109 0.00000 -0.03349 -0.03396 -3.07594 D18 1.18097 -0.00136 0.00000 -0.03257 -0.03297 1.14799 D19 1.28632 -0.00059 0.00000 -0.02899 -0.02820 1.25811 D20 -0.82904 -0.00026 0.00000 -0.02854 -0.02790 -0.85694 D21 -2.88929 -0.00053 0.00000 -0.02762 -0.02691 -2.91619 D22 -2.88716 -0.00072 0.00000 -0.02673 -0.02663 -2.91379 D23 1.28067 -0.00039 0.00000 -0.02628 -0.02632 1.25434 D24 -0.77958 -0.00066 0.00000 -0.02536 -0.02533 -0.80491 D25 0.02796 0.00051 0.00000 -0.01229 -0.01229 0.01567 D26 -3.11690 0.00034 0.00000 -0.01133 -0.01141 -3.12831 D27 2.67453 -0.00060 0.00000 0.00391 0.00403 2.67856 D28 -0.47033 -0.00077 0.00000 0.00487 0.00491 -0.46542 D29 -1.91707 0.00012 0.00000 -0.00629 -0.00609 -1.92316 D30 1.22125 -0.00005 0.00000 -0.00533 -0.00521 1.21604 D31 1.13747 0.00039 0.00000 -0.02157 -0.02143 1.11604 D32 -3.02737 0.00004 0.00000 -0.02094 -0.02092 -3.04829 D33 -0.96452 0.00026 0.00000 -0.02278 -0.02280 -0.98732 D34 -1.11163 0.00004 0.00000 -0.02145 -0.02131 -1.13294 D35 1.00671 -0.00031 0.00000 -0.02082 -0.02079 0.98591 D36 3.06956 -0.00009 0.00000 -0.02267 -0.02268 3.04688 D37 3.06161 -0.00037 0.00000 -0.02262 -0.02243 3.03918 D38 -1.10324 -0.00072 0.00000 -0.02199 -0.02191 -1.12515 D39 0.95962 -0.00049 0.00000 -0.02384 -0.02380 0.93582 D40 -0.02805 -0.00050 0.00000 0.00477 0.00479 -0.02326 D41 3.11614 -0.00037 0.00000 0.00399 0.00408 3.12022 D42 0.01784 0.00028 0.00000 0.00419 0.00415 0.02199 D43 -3.11270 0.00059 0.00000 0.00109 0.00109 -3.11161 D44 1.15616 -0.00012 0.00000 0.02233 0.02226 1.17843 D45 -1.82609 -0.00019 0.00000 0.03269 0.03267 -1.79342 D46 2.90773 0.00038 0.00000 0.00858 0.00856 2.91629 D47 -0.07452 0.00031 0.00000 0.01894 0.01897 -0.05555 D48 -0.59798 0.00008 0.00000 -0.00077 -0.00078 -0.59876 D49 2.70296 0.00001 0.00000 0.00959 0.00962 2.71258 D50 -1.14669 0.00043 0.00000 -0.00286 -0.00266 -1.14934 D51 3.02903 0.00017 0.00000 -0.00455 -0.00441 3.02462 D52 1.01526 0.00021 0.00000 -0.00288 -0.00272 1.01254 D53 0.57171 0.00036 0.00000 0.00545 0.00548 0.57719 D54 -1.53575 0.00010 0.00000 0.00375 0.00372 -1.53203 D55 2.73366 0.00015 0.00000 0.00543 0.00542 2.73907 D56 -2.92066 -0.00005 0.00000 -0.00256 -0.00248 -2.92314 D57 1.25506 -0.00031 0.00000 -0.00425 -0.00423 1.25083 D58 -0.75871 -0.00027 0.00000 -0.00258 -0.00254 -0.76125 D59 -1.21569 0.00047 0.00000 0.00968 0.00978 -1.20591 D60 1.74308 0.00075 0.00000 0.00688 0.00695 1.75003 D61 -3.00004 0.00008 0.00000 0.03398 0.03409 -2.96595 D62 -0.04127 0.00036 0.00000 0.03119 0.03126 -0.01002 D63 0.65123 -0.00067 0.00000 -0.02032 -0.02035 0.63088 D64 -2.67319 -0.00039 0.00000 -0.02311 -0.02318 -2.69637 D65 -3.02119 -0.00031 0.00000 -0.01034 -0.01032 -3.03151 D66 -1.00557 -0.00045 0.00000 -0.01254 -0.01252 -1.01809 D67 1.15349 -0.00059 0.00000 -0.01039 -0.01038 1.14312 D68 1.48711 0.00009 0.00000 0.01940 0.01950 1.50661 D69 -2.78045 -0.00005 0.00000 0.01719 0.01729 -2.76315 D70 -0.62139 -0.00019 0.00000 0.01935 0.01944 -0.60195 D71 -1.17099 -0.00038 0.00000 -0.03186 -0.03189 -1.20288 D72 0.84464 -0.00052 0.00000 -0.03406 -0.03409 0.81054 D73 3.00369 -0.00066 0.00000 -0.03191 -0.03195 2.97175 D74 -0.03139 0.00024 0.00000 0.01148 0.01146 -0.01992 D75 -2.98985 0.00003 0.00000 0.01297 0.01298 -2.97687 D76 2.95083 0.00025 0.00000 0.00219 0.00220 2.95304 D77 -0.00763 0.00004 0.00000 0.00369 0.00372 -0.00391 D78 0.02544 -0.00023 0.00000 -0.01430 -0.01417 0.01127 D79 2.11781 -0.00002 0.00000 -0.01339 -0.01328 2.10452 D80 -2.13616 -0.00012 0.00000 -0.01568 -0.01559 -2.15175 D81 -2.06180 -0.00042 0.00000 -0.01508 -0.01501 -2.07681 D82 0.03057 -0.00021 0.00000 -0.01416 -0.01413 0.01644 D83 2.05979 -0.00031 0.00000 -0.01646 -0.01644 2.04335 D84 2.18982 -0.00024 0.00000 -0.01302 -0.01295 2.17687 D85 -2.00099 -0.00004 0.00000 -0.01211 -0.01207 -2.01306 D86 0.02822 -0.00014 0.00000 -0.01440 -0.01438 0.01385 Item Value Threshold Converged? Maximum Force 0.010803 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.103305 0.001800 NO RMS Displacement 0.024379 0.001200 NO Predicted change in Energy=-1.929309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.407317 8.823278 -1.873870 2 6 0 -8.820821 10.167651 -2.001699 3 8 0 -9.301905 9.486071 0.206292 4 1 0 -9.157345 10.648170 -2.923498 5 1 0 -8.324341 8.091687 -2.678313 6 6 0 -9.394819 10.570426 -0.688588 7 6 0 -8.723303 8.401477 -0.485809 8 8 0 -9.900242 11.590398 -0.248287 9 8 0 -8.603657 7.365871 0.149602 10 6 0 -6.215136 8.835136 -1.834894 11 6 0 -7.089495 11.399397 -1.899961 12 6 0 -6.114415 9.527505 -3.039829 13 6 0 -6.555249 10.861287 -3.073573 14 1 0 -7.598404 12.377102 -1.912046 15 1 0 -6.085365 7.741832 -1.806804 16 6 0 -6.505115 11.000231 -0.587433 17 1 0 -5.636779 11.688408 -0.386842 18 1 0 -7.246120 11.176876 0.239171 19 6 0 -6.021802 9.557493 -0.548044 20 1 0 -4.920926 9.541932 -0.311036 21 1 0 -6.529079 9.003273 0.288144 22 1 0 -5.853516 9.005660 -3.971490 23 1 0 -6.639710 11.395752 -4.030250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412326 0.000000 3 O 2.359376 2.360342 0.000000 4 H 2.234836 1.092639 3.341700 0.000000 5 H 1.090523 2.239181 3.349759 2.699929 0.000000 6 C 2.330789 1.488610 1.408996 2.248835 3.353964 7 C 1.484749 2.329551 1.410719 3.343404 2.249937 8 O 3.539534 2.502761 2.234467 2.931969 4.541968 9 O 2.501404 3.539100 2.232938 4.530342 2.932905 10 C 2.192559 2.931385 3.757433 3.623361 2.390151 11 C 2.893739 2.127214 3.604424 2.426514 3.615471 12 C 2.666982 2.968524 4.549627 3.244818 2.660083 13 C 3.003818 2.600550 4.493645 2.615118 3.310076 14 H 3.644923 2.526661 3.968291 2.538216 4.413495 15 H 2.562320 3.661325 4.176249 4.373884 2.427950 16 C 3.164240 2.838280 3.277913 3.551826 4.017586 17 H 4.253951 3.880540 4.316856 4.462186 5.040857 18 H 3.369384 2.918855 2.661983 3.732933 4.380944 19 C 2.826228 3.212462 3.366481 4.082154 3.462416 20 H 3.887651 4.296399 4.411771 5.098623 4.392089 21 H 2.869579 3.442563 2.815734 4.464091 3.585223 22 H 3.309860 3.746359 5.438386 3.835546 2.934729 23 H 3.793683 3.221878 5.355600 2.849958 3.947476 6 7 8 9 10 6 C 0.000000 7 C 2.279560 0.000000 8 O 1.220517 3.407466 0.000000 9 O 3.405536 1.220877 4.436899 0.000000 10 C 3.799426 2.880798 4.867114 3.435403 0.000000 11 C 2.732972 3.695495 3.265702 4.771030 2.710014 12 C 4.168581 3.820635 5.136216 4.587096 1.393337 13 C 3.719665 4.177038 4.438786 5.177138 2.399019 14 H 2.826312 4.370944 2.947110 5.511204 3.803276 15 H 4.494868 3.023058 5.638592 3.211022 1.101337 16 C 2.923244 3.418218 3.462688 4.260947 2.515529 17 H 3.932404 4.510027 4.266840 5.270148 3.251541 18 H 2.417732 3.226532 2.730015 4.046565 3.293695 19 C 3.524632 2.939108 4.389174 3.457729 1.488342 20 H 4.606090 3.973569 5.384583 4.302317 2.120538 21 H 3.409171 2.403286 4.283190 2.646536 2.152701 22 H 5.076098 4.555293 6.076110 5.218772 2.173681 23 H 4.408911 5.086267 4.997220 6.129290 3.399501 11 12 13 14 15 11 C 0.000000 12 C 2.398762 0.000000 13 C 1.397264 1.405151 0.000000 14 H 1.102289 3.405043 2.176008 0.000000 15 H 3.794040 2.170212 3.399484 4.877099 0.000000 16 C 1.491162 2.887181 2.490524 2.201284 3.504314 17 H 2.117414 3.454849 2.957404 2.578472 4.218173 18 H 2.156371 3.840966 3.398701 2.488450 4.163279 19 C 2.521955 2.493685 2.891840 3.506618 2.210236 20 H 3.267652 2.978411 3.470348 4.215484 2.614115 21 H 3.292914 3.394432 3.841099 4.167375 2.485342 22 H 3.398361 1.099265 2.177622 4.318862 2.517316 23 H 2.177258 2.178811 1.099099 2.523674 4.313020 16 17 18 19 20 16 C 0.000000 17 H 1.125980 0.000000 18 H 1.124085 1.800982 0.000000 19 C 1.522049 2.171411 2.177398 0.000000 20 H 2.170872 2.263968 2.895220 1.126207 0.000000 21 H 2.180608 2.908909 2.289344 1.124144 1.798700 22 H 3.981801 4.482613 4.937934 3.471717 3.815263 23 H 3.468074 3.790243 4.317823 3.985820 4.497045 21 22 23 21 H 0.000000 22 H 4.312873 0.000000 23 H 4.938089 2.516763 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 0.285545 0.701630 -1.112547 2 6 0 0.289728 -0.710631 -1.099631 3 8 0 2.063474 0.015035 0.278212 4 1 0 -0.058345 -1.358441 -1.907744 5 1 0 -0.102391 1.341128 -1.906139 6 6 0 1.422413 -1.131950 -0.230450 7 6 0 1.410187 1.147478 -0.251804 8 8 0 1.885598 -2.206477 0.116698 9 8 0 1.872523 2.230173 0.071548 10 6 0 -1.445929 1.341425 0.070658 11 6 0 -1.267438 -1.359794 0.196077 12 6 0 -2.344950 0.593178 -0.686491 13 6 0 -2.263204 -0.807711 -0.613861 14 1 0 -1.051871 -2.440271 0.162302 15 1 0 -1.327662 2.421412 -0.109854 16 6 0 -0.909569 -0.677175 1.472605 17 1 0 -1.618397 -1.054751 2.261802 18 1 0 0.121290 -0.981409 1.801753 19 6 0 -1.001510 0.840349 1.399784 20 1 0 -1.742796 1.203757 2.165795 21 1 0 -0.014274 1.300552 1.677772 22 1 0 -2.987202 1.073221 -1.438459 23 1 0 -2.842749 -1.435843 -1.304944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203054 0.8871482 0.6788651 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0677485179 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498647204970E-01 A.U. after 15 cycles Convg = 0.5820D-08 -V/T = 0.9997 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 0.002882915 0.002302681 -0.001542022 2 6 0.000457459 -0.000792418 0.001683733 3 8 -0.000281699 0.000292906 -0.000263234 4 1 -0.000114826 0.000034953 -0.000333490 5 1 -0.002243886 -0.000840196 -0.000723624 6 6 -0.001854262 -0.000767952 0.001098189 7 6 -0.000480948 -0.000991129 0.000450910 8 8 -0.000141176 0.000224702 0.000111266 9 8 0.000287357 0.000212124 -0.000094199 10 6 -0.001919065 0.000546628 0.000158562 11 6 0.002718124 0.000480420 -0.001338351 12 6 -0.003018966 0.009429787 -0.000520736 13 6 0.002397206 -0.010114956 0.000127235 14 1 -0.000551103 0.000306026 -0.000550423 15 1 0.001284027 -0.000230894 0.000433182 16 6 -0.000375727 -0.000331492 0.000757899 17 1 0.000077680 -0.000135825 0.000047528 18 1 -0.000050272 0.000122532 -0.000043277 19 6 0.000425963 -0.000012983 0.000342472 20 1 0.000023356 0.000030488 -0.000302165 21 1 0.000092902 0.000068265 0.000134444 22 1 0.000030753 0.000289101 0.000185473 23 1 0.000354190 -0.000122768 0.000180627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010114956 RMS 0.001930433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009164177 RMS 0.000847173 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.07716 0.00013 0.00220 0.00507 0.00638 Eigenvalues --- 0.00909 0.01502 0.01526 0.01845 0.02004 Eigenvalues --- 0.02360 0.02485 0.02655 0.03117 0.03234 Eigenvalues --- 0.03449 0.03538 0.03637 0.03661 0.03776 Eigenvalues --- 0.04029 0.04570 0.04812 0.05163 0.06046 Eigenvalues --- 0.06580 0.07011 0.07439 0.07535 0.08464 Eigenvalues --- 0.08656 0.08706 0.08930 0.09718 0.10394 Eigenvalues --- 0.12029 0.12444 0.14329 0.16313 0.19339 Eigenvalues --- 0.21416 0.26019 0.26642 0.27697 0.29247 Eigenvalues --- 0.29912 0.30781 0.32241 0.32334 0.32348 Eigenvalues --- 0.32855 0.33949 0.36020 0.37314 0.37400 Eigenvalues --- 0.38072 0.38663 0.40544 0.40652 0.43265 Eigenvalues --- 0.49147 0.92457 0.938541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.48278 0.43786 0.22309 0.18381 0.17870 D2 D28 D7 D4 D27 1 0.16900 0.16448 -0.16430 -0.16111 0.15161 RFO step: Lambda0=2.568060647D-05 Lambda=-2.93989831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02541430 RMS(Int)= 0.00043610 Iteration 2 RMS(Cart)= 0.00041206 RMS(Int)= 0.00024272 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66891 -0.00148 0.00000 -0.00623 -0.00625 2.66266 R2 2.06079 0.00068 0.00000 0.00359 0.00372 2.06451 R3 2.80577 0.00058 0.00000 0.00786 0.00790 2.81367 R4 4.14334 -0.00044 0.00000 -0.07471 -0.07449 4.06885 R5 2.06479 0.00019 0.00000 -0.00159 -0.00158 2.06321 R6 2.81307 0.00144 0.00000 -0.00813 -0.00812 2.80495 R7 4.01985 0.00071 0.00000 0.08819 0.08815 4.10800 R8 2.66262 -0.00017 0.00000 0.00434 0.00426 2.66687 R9 2.66587 0.00035 0.00000 -0.00460 -0.00467 2.66121 R10 4.58545 0.00030 0.00000 0.03423 0.03420 4.61965 R11 4.51673 0.00062 0.00000 0.06313 0.06286 4.57959 R12 2.30644 0.00029 0.00000 0.00043 0.00043 2.30687 R13 2.30712 -0.00020 0.00000 -0.00047 -0.00047 2.30666 R14 2.63302 0.00072 0.00000 0.01097 0.01087 2.64389 R15 2.08122 0.00039 0.00000 0.00063 0.00063 2.08186 R16 2.81256 -0.00023 0.00000 0.00249 0.00257 2.81513 R17 2.64045 0.00035 0.00000 0.00022 0.00037 2.64081 R18 2.08302 0.00053 0.00000 -0.00191 -0.00191 2.08112 R19 2.81789 0.00036 0.00000 -0.00485 -0.00487 2.81302 R20 2.65535 -0.00916 0.00000 -0.03404 -0.03400 2.62135 R21 2.07731 -0.00029 0.00000 0.00032 0.00032 2.07763 R22 2.07700 -0.00024 0.00000 0.00095 0.00095 2.07795 R23 2.12779 -0.00001 0.00000 0.00051 0.00051 2.12831 R24 2.12421 0.00002 0.00000 0.00005 0.00005 2.12427 R25 2.87626 -0.00095 0.00000 0.00079 0.00087 2.87712 R26 2.12822 -0.00004 0.00000 0.00010 0.00010 2.12832 R27 2.12432 0.00002 0.00000 -0.00045 -0.00045 2.12387 A1 2.20694 -0.00023 0.00000 -0.01591 -0.01782 2.18912 A2 1.86787 0.00024 0.00000 -0.00420 -0.00432 1.86355 A3 1.86418 -0.00020 0.00000 0.01349 0.01311 1.87729 A4 2.11208 -0.00028 0.00000 -0.01104 -0.01165 2.10043 A5 1.51143 0.00039 0.00000 0.06793 0.06859 1.58002 A6 1.76981 0.00035 0.00000 -0.02224 -0.02209 1.74772 A7 2.19586 -0.00044 0.00000 0.00708 0.00665 2.20251 A8 1.86566 0.00018 0.00000 0.00675 0.00664 1.87230 A9 1.88447 -0.00057 0.00000 -0.01193 -0.01230 1.87217 A10 2.10184 0.00004 0.00000 0.00680 0.00648 2.10831 A11 1.60718 -0.00023 0.00000 -0.02419 -0.02407 1.58310 A12 1.68602 0.00142 0.00000 -0.00156 -0.00130 1.68472 A13 1.88298 0.00005 0.00000 0.00044 0.00034 1.88332 A14 1.90348 -0.00034 0.00000 -0.00235 -0.00235 1.90114 A15 2.35182 0.00019 0.00000 0.00336 0.00336 2.35518 A16 2.02788 0.00015 0.00000 -0.00101 -0.00101 2.02686 A17 1.90448 -0.00013 0.00000 -0.00040 -0.00036 1.90412 A18 2.35560 -0.00005 0.00000 -0.00306 -0.00309 2.35251 A19 2.02307 0.00017 0.00000 0.00352 0.00349 2.02656 A20 1.63042 -0.00045 0.00000 -0.00208 -0.00201 1.62841 A21 1.68393 0.00006 0.00000 -0.00096 -0.00089 1.68304 A22 1.71921 0.00098 0.00000 0.03009 0.03011 1.74932 A23 2.10230 0.00034 0.00000 0.00217 0.00213 2.10443 A24 2.09110 -0.00010 0.00000 -0.00816 -0.00836 2.08274 A25 2.03135 -0.00043 0.00000 -0.00363 -0.00381 2.02754 A26 1.61884 -0.00025 0.00000 -0.01557 -0.01552 1.60332 A27 1.70854 -0.00030 0.00000 -0.01314 -0.01297 1.69557 A28 1.77834 0.00042 0.00000 -0.01741 -0.01746 1.76088 A29 2.10471 0.00029 0.00000 0.00357 0.00308 2.10779 A30 2.07874 -0.00010 0.00000 0.00709 0.00673 2.08547 A31 2.01309 -0.00012 0.00000 0.00948 0.00913 2.02222 A32 2.05982 0.00100 0.00000 0.00165 0.00159 2.06141 A33 2.11086 -0.00036 0.00000 -0.00592 -0.00590 2.10496 A34 2.09985 -0.00062 0.00000 0.00323 0.00324 2.10309 A35 2.05482 0.00075 0.00000 0.00736 0.00755 2.06237 A36 2.11115 -0.00017 0.00000 -0.00688 -0.00698 2.10417 A37 2.10202 -0.00052 0.00000 0.00045 0.00035 2.10237 A38 1.87070 0.00016 0.00000 0.00182 0.00183 1.87253 A39 1.92502 0.00021 0.00000 0.00165 0.00166 1.92667 A40 1.98336 -0.00059 0.00000 -0.00397 -0.00400 1.97936 A41 1.85597 -0.00008 0.00000 -0.00179 -0.00180 1.85417 A42 1.90693 -0.00015 0.00000 -0.00090 -0.00083 1.90610 A43 1.91692 0.00047 0.00000 0.00322 0.00317 1.92009 A44 1.97842 -0.00083 0.00000 0.00101 0.00109 1.97951 A45 1.87783 0.00018 0.00000 -0.00344 -0.00347 1.87436 A46 1.92329 0.00030 0.00000 0.00284 0.00282 1.92612 A47 1.90598 -0.00004 0.00000 -0.00067 -0.00063 1.90535 A48 1.92121 0.00052 0.00000 -0.00024 -0.00033 1.92088 A49 1.85225 -0.00008 0.00000 0.00035 0.00036 1.85261 D1 0.04962 -0.00061 0.00000 -0.09310 -0.09281 -0.04319 D2 2.67936 -0.00101 0.00000 -0.05059 -0.05004 2.62931 D3 -1.80625 0.00043 0.00000 -0.05423 -0.05364 -1.85989 D4 -2.63180 0.00006 0.00000 -0.02113 -0.02137 -2.65317 D5 -0.00206 -0.00034 0.00000 0.02139 0.02139 0.01933 D6 1.79552 0.00110 0.00000 0.01774 0.01780 1.81332 D7 1.76700 -0.00035 0.00000 0.00000 -0.00012 1.76688 D8 -1.88644 -0.00075 0.00000 0.04251 0.04264 -1.84380 D9 -0.08886 0.00068 0.00000 0.03887 0.03905 -0.04982 D10 -0.01218 0.00026 0.00000 -0.01372 -0.01363 -0.02581 D11 3.11927 0.00000 0.00000 -0.00592 -0.00591 3.11336 D12 -2.72382 0.00088 0.00000 0.05521 0.05553 -2.66829 D13 0.40762 0.00061 0.00000 0.06301 0.06325 0.47088 D14 1.93792 0.00026 0.00000 -0.00943 -0.00961 1.92832 D15 -1.21382 0.00000 0.00000 -0.00163 -0.00188 -1.21570 D16 -0.96089 0.00029 0.00000 -0.03165 -0.03209 -0.99297 D17 -3.07594 0.00002 0.00000 -0.03337 -0.03379 -3.10973 D18 1.14799 0.00025 0.00000 -0.03567 -0.03612 1.11187 D19 1.25811 0.00015 0.00000 -0.02369 -0.02303 1.23509 D20 -0.85694 -0.00012 0.00000 -0.02540 -0.02473 -0.88167 D21 -2.91619 0.00011 0.00000 -0.02770 -0.02707 -2.94326 D22 -2.91379 -0.00004 0.00000 -0.02257 -0.02262 -2.93641 D23 1.25434 -0.00031 0.00000 -0.02428 -0.02432 1.23002 D24 -0.80491 -0.00008 0.00000 -0.02658 -0.02666 -0.83157 D25 0.01567 0.00032 0.00000 -0.02249 -0.02254 -0.00687 D26 -3.12831 0.00017 0.00000 -0.01990 -0.02005 3.13482 D27 2.67856 -0.00023 0.00000 0.01736 0.01750 2.69607 D28 -0.46542 -0.00038 0.00000 0.01995 0.01999 -0.44543 D29 -1.92316 0.00036 0.00000 -0.01074 -0.01045 -1.93361 D30 1.21604 0.00021 0.00000 -0.00815 -0.00796 1.20808 D31 1.11604 -0.00113 0.00000 -0.03600 -0.03580 1.08024 D32 -3.04829 -0.00093 0.00000 -0.03720 -0.03710 -3.08539 D33 -0.98732 -0.00104 0.00000 -0.03598 -0.03587 -1.02319 D34 -1.13294 -0.00037 0.00000 -0.02930 -0.02926 -1.16220 D35 0.98591 -0.00017 0.00000 -0.03049 -0.03056 0.95535 D36 3.04688 -0.00027 0.00000 -0.02928 -0.02933 3.01755 D37 3.03918 -0.00053 0.00000 -0.03222 -0.03210 3.00709 D38 -1.12515 -0.00033 0.00000 -0.03341 -0.03340 -1.15855 D39 0.93582 -0.00044 0.00000 -0.03220 -0.03216 0.90365 D40 -0.02326 -0.00015 0.00000 0.01387 0.01387 -0.00939 D41 3.12022 -0.00004 0.00000 0.01182 0.01191 3.13212 D42 0.02199 -0.00006 0.00000 -0.00045 -0.00049 0.02150 D43 -3.11161 0.00015 0.00000 -0.00655 -0.00656 -3.11818 D44 1.17843 0.00050 0.00000 0.02115 0.02110 1.19953 D45 -1.79342 0.00036 0.00000 0.02777 0.02769 -1.76572 D46 2.91629 0.00035 0.00000 0.01911 0.01918 2.93547 D47 -0.05555 0.00021 0.00000 0.02573 0.02577 -0.02979 D48 -0.59876 -0.00035 0.00000 -0.01124 -0.01121 -0.60997 D49 2.71258 -0.00050 0.00000 -0.00461 -0.00461 2.70797 D50 -1.14934 -0.00033 0.00000 -0.00008 0.00008 -1.14926 D51 3.02462 0.00013 0.00000 0.00251 0.00260 3.02722 D52 1.01254 -0.00003 0.00000 0.00252 0.00262 1.01516 D53 0.57719 -0.00029 0.00000 0.01366 0.01367 0.59086 D54 -1.53203 0.00016 0.00000 0.01625 0.01618 -1.51585 D55 2.73907 0.00000 0.00000 0.01626 0.01621 2.75528 D56 -2.92314 -0.00082 0.00000 -0.01423 -0.01411 -2.93725 D57 1.25083 -0.00036 0.00000 -0.01164 -0.01160 1.23923 D58 -0.76125 -0.00052 0.00000 -0.01163 -0.01157 -0.77282 D59 -1.20591 -0.00042 0.00000 0.01027 0.01038 -1.19553 D60 1.75003 -0.00011 0.00000 0.01601 0.01610 1.76613 D61 -2.96595 0.00004 0.00000 0.03462 0.03460 -2.93136 D62 -0.01002 0.00035 0.00000 0.04036 0.04032 0.03030 D63 0.63088 -0.00010 0.00000 -0.01772 -0.01780 0.61308 D64 -2.69637 0.00021 0.00000 -0.01198 -0.01207 -2.70844 D65 -3.03151 -0.00003 0.00000 -0.00506 -0.00511 -3.03662 D66 -1.01809 0.00007 0.00000 -0.00532 -0.00536 -1.02345 D67 1.14312 0.00042 0.00000 -0.00273 -0.00285 1.14026 D68 1.50661 0.00005 0.00000 0.02168 0.02177 1.52838 D69 -2.76315 0.00014 0.00000 0.02143 0.02152 -2.74164 D70 -0.60195 0.00049 0.00000 0.02402 0.02403 -0.57792 D71 -1.20288 -0.00019 0.00000 -0.02653 -0.02663 -1.22951 D72 0.81054 -0.00009 0.00000 -0.02678 -0.02688 0.78367 D73 2.97175 0.00026 0.00000 -0.02419 -0.02437 2.94738 D74 -0.01992 0.00018 0.00000 0.01499 0.01497 -0.00495 D75 -2.97687 -0.00016 0.00000 0.01010 0.01007 -2.96680 D76 2.95304 0.00035 0.00000 0.00749 0.00746 2.96050 D77 -0.00391 0.00001 0.00000 0.00259 0.00256 -0.00135 D78 0.01127 -0.00010 0.00000 -0.02130 -0.02128 -0.01000 D79 2.10452 -0.00045 0.00000 -0.02547 -0.02541 2.07911 D80 -2.15175 -0.00029 0.00000 -0.02558 -0.02553 -2.17728 D81 -2.07681 0.00019 0.00000 -0.02040 -0.02042 -2.09724 D82 0.01644 -0.00016 0.00000 -0.02457 -0.02456 -0.00812 D83 2.04335 0.00000 0.00000 -0.02467 -0.02468 2.01867 D84 2.17687 0.00010 0.00000 -0.01955 -0.01958 2.15729 D85 -2.01306 -0.00024 0.00000 -0.02372 -0.02372 -2.03678 D86 0.01385 -0.00008 0.00000 -0.02382 -0.02383 -0.00999 Item Value Threshold Converged? Maximum Force 0.009164 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.091033 0.001800 NO RMS Displacement 0.025355 0.001200 NO Predicted change in Energy=-9.347659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.398802 8.822801 -1.895282 2 6 0 -8.831216 10.159841 -1.998597 3 8 0 -9.284133 9.447837 0.201778 4 1 0 -9.159777 10.662579 -2.910373 5 1 0 -8.372514 8.100614 -2.714605 6 6 0 -9.381334 10.548641 -0.675950 7 6 0 -8.709068 8.376754 -0.509032 8 8 0 -9.873733 11.564615 -0.211676 9 8 0 -8.578319 7.331418 0.107502 10 6 0 -6.247223 8.840227 -1.815134 11 6 0 -7.061426 11.419075 -1.909990 12 6 0 -6.126954 9.526268 -3.028529 13 6 0 -6.541738 10.849134 -3.075314 14 1 0 -7.581774 12.389179 -1.940918 15 1 0 -6.116414 7.747120 -1.774061 16 6 0 -6.501321 11.024432 -0.588467 17 1 0 -5.626421 11.702278 -0.379849 18 1 0 -7.249955 11.217328 0.227601 19 6 0 -6.036064 9.575669 -0.536954 20 1 0 -4.932878 9.549329 -0.311675 21 1 0 -6.541198 9.038521 0.311265 22 1 0 -5.872787 8.988173 -3.952979 23 1 0 -6.619813 11.375080 -4.037816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409018 0.000000 3 O 2.360538 2.356636 0.000000 4 H 2.234788 1.091803 3.343134 0.000000 5 H 1.092490 2.227889 3.339363 2.687336 0.000000 6 C 2.330379 1.484315 1.411249 2.248269 3.341656 7 C 1.488930 2.326612 1.408250 3.345829 2.248127 8 O 3.539420 2.500664 2.235917 2.933661 4.529637 9 O 2.503517 3.535476 2.233000 4.532362 2.932287 10 C 2.153142 2.907243 3.695936 3.606035 2.423414 11 C 2.920519 2.173862 3.644965 2.444612 3.657669 12 C 2.634466 2.962298 4.517612 3.240861 2.678353 13 C 2.991185 2.622242 4.497076 2.629856 3.322080 14 H 3.659053 2.556243 4.017545 2.532012 4.428956 15 H 2.526080 3.638927 4.102538 4.364993 2.469731 16 C 3.186751 2.857341 3.294569 3.548179 4.070692 17 H 4.274812 3.907706 4.335856 4.468683 5.095497 18 H 3.400036 2.928246 2.696229 3.715111 4.430646 19 C 2.827437 3.207886 3.333469 4.070881 3.518089 20 H 3.879212 4.291325 4.382619 5.085197 4.438912 21 H 2.892417 3.440494 2.775467 4.457967 3.659135 22 H 3.262241 3.734263 5.395422 3.833402 2.927450 23 H 3.777484 3.244306 5.365354 2.868833 3.942712 6 7 8 9 10 6 C 0.000000 7 C 2.279670 0.000000 8 O 1.220742 3.406952 0.000000 9 O 3.407221 1.220631 4.438461 0.000000 10 C 3.746875 2.825136 4.810919 3.377432 0.000000 11 C 2.768119 3.732710 3.288544 4.804184 2.705990 12 C 4.143775 3.786365 5.111544 4.545465 1.399087 13 C 3.729685 4.170825 4.451351 5.162588 2.389665 14 H 2.868125 4.406886 2.987183 5.547078 3.793667 15 H 4.440053 2.952726 5.579584 3.126351 1.101672 16 C 2.920361 3.448283 3.436122 4.293793 2.517941 17 H 3.939280 4.536353 4.252868 5.296756 3.261406 18 H 2.409632 3.277270 2.682869 4.108440 3.290721 19 C 3.486664 2.929697 4.334676 3.451818 1.489701 20 H 4.573847 3.958976 5.336986 4.287666 2.119131 21 H 3.364733 2.410494 4.214310 2.665630 2.155763 22 H 5.048156 4.503231 6.053344 5.152888 2.175424 23 H 4.428447 5.080084 5.026258 6.113151 3.391846 11 12 13 14 15 11 C 0.000000 12 C 2.388952 0.000000 13 C 1.397458 1.387159 0.000000 14 H 1.101281 3.390525 2.177215 0.000000 15 H 3.794045 2.176963 3.390671 4.870711 0.000000 16 C 1.488584 2.887655 2.493345 2.204322 3.506360 17 H 2.116784 3.464254 2.971731 2.594643 4.222225 18 H 2.155351 3.837082 3.397997 2.487129 4.163401 19 C 2.516891 2.493722 2.884561 3.503737 2.209181 20 H 3.252887 2.967768 3.451901 4.211392 2.605242 21 H 3.297218 3.400547 3.840213 4.169177 2.489325 22 H 3.390568 1.099433 2.163554 4.305330 2.519375 23 H 2.173615 2.163256 1.099602 2.520068 4.305820 16 17 18 19 20 16 C 0.000000 17 H 1.126252 0.000000 18 H 1.124113 1.800009 0.000000 19 C 1.522509 2.171394 2.180165 0.000000 20 H 2.170842 2.262926 2.905492 1.126261 0.000000 21 H 2.180585 2.900009 2.292714 1.123905 1.798798 22 H 3.982630 4.493809 4.933860 3.470020 3.802291 23 H 3.469149 3.804551 4.314597 3.979281 4.479201 21 22 23 21 H 0.000000 22 H 4.316605 0.000000 23 H 4.937630 2.502513 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 -0.294426 -0.712354 -1.108511 2 6 0 -0.284800 0.696567 -1.121919 3 8 0 -2.057453 0.023972 0.277743 4 1 0 0.087083 1.331135 -1.928801 5 1 0 0.037247 -1.355737 -1.926793 6 6 0 -1.391413 1.153291 -0.244421 7 6 0 -1.430359 -1.126041 -0.239356 8 8 0 -1.824152 2.240767 0.102483 9 8 0 -1.908309 -2.196895 0.099429 10 6 0 1.364269 -1.361859 0.100993 11 6 0 1.338762 1.343104 0.171029 12 6 0 2.303586 -0.672543 -0.673585 13 6 0 2.291704 0.714017 -0.634602 14 1 0 1.157238 2.426131 0.087838 15 1 0 1.205180 -2.442625 -0.041540 16 6 0 0.939097 0.714784 1.459968 17 1 0 1.659506 1.076794 2.246354 18 1 0 -0.077420 1.077694 1.774002 19 6 0 0.960645 -0.807131 1.423329 20 1 0 1.698017 -1.185004 2.186191 21 1 0 -0.041400 -1.214290 1.728762 22 1 0 2.915786 -1.204648 -1.415763 23 1 0 2.895684 1.296785 -1.345035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182082 0.8915595 0.6829802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3883554474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501245975164E-01 A.U. after 19 cycles Convg = 0.5987D-08 -V/T = 0.9997 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 0.001637230 -0.002990253 -0.000216851 2 6 0.003343607 0.006271561 0.000289244 3 8 -0.000459891 0.001226925 0.000472979 4 1 -0.000357299 -0.000085139 -0.000256577 5 1 0.000260000 -0.000565348 -0.000173407 6 6 -0.002718392 -0.000966644 0.001356724 7 6 0.000289362 -0.000907790 -0.000065980 8 8 -0.000060789 -0.000165238 0.000279017 9 8 0.000087694 -0.000177009 0.000061350 10 6 -0.003123682 0.000092480 -0.000933511 11 6 -0.001664052 -0.001206661 -0.001357205 12 6 0.002446442 -0.008320839 0.001019485 13 6 -0.002796573 0.007470242 -0.000700809 14 1 0.000040777 0.000721090 -0.000397958 15 1 0.001265024 -0.000089882 0.000047444 16 6 0.000391656 -0.000453720 0.000568254 17 1 0.000050100 -0.000104274 0.000023058 18 1 -0.000032639 0.000012553 -0.000027990 19 6 0.000751417 -0.000063424 0.000349194 20 1 -0.000005874 0.000087224 -0.000143572 21 1 -0.000152371 -0.000022945 -0.000049300 22 1 0.000551330 -0.000274521 -0.000019961 23 1 0.000256922 0.000511611 -0.000123626 ------------------------------------------------------------------- Cartesian Forces: Max 0.008320839 RMS 0.001855624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007690686 RMS 0.000825605 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.07696 0.00198 0.00282 0.00624 0.00639 Eigenvalues --- 0.00915 0.01499 0.01529 0.01840 0.02006 Eigenvalues --- 0.02337 0.02466 0.02654 0.03116 0.03230 Eigenvalues --- 0.03452 0.03542 0.03640 0.03655 0.03775 Eigenvalues --- 0.04019 0.04567 0.04798 0.05147 0.06017 Eigenvalues --- 0.06578 0.07011 0.07439 0.07536 0.08484 Eigenvalues --- 0.08662 0.08704 0.08930 0.09715 0.10401 Eigenvalues --- 0.12003 0.12439 0.14326 0.16279 0.19348 Eigenvalues --- 0.21411 0.26039 0.26764 0.27743 0.29247 Eigenvalues --- 0.30210 0.30798 0.32241 0.32335 0.32375 Eigenvalues --- 0.32847 0.33949 0.36204 0.37292 0.37372 Eigenvalues --- 0.37861 0.38700 0.40544 0.40697 0.43246 Eigenvalues --- 0.49476 0.92458 0.938561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R8 R11 1 0.47133 0.44699 0.21920 0.17827 0.17701 D2 D7 D28 D4 D12 1 0.17417 -0.16709 0.16202 -0.15960 -0.14945 RFO step: Lambda0=4.441146676D-05 Lambda=-4.68476785D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01418363 RMS(Int)= 0.00012275 Iteration 2 RMS(Cart)= 0.00013333 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66266 0.00446 0.00000 0.00870 0.00872 2.67138 R2 2.06451 0.00078 0.00000 0.00190 0.00190 2.06640 R3 2.81367 0.00058 0.00000 0.00135 0.00134 2.81501 R4 4.06885 -0.00047 0.00000 0.01797 0.01797 4.08682 R5 2.06321 0.00059 0.00000 0.00038 0.00036 2.06356 R6 2.80495 0.00216 0.00000 0.00297 0.00298 2.80793 R7 4.10800 -0.00080 0.00000 0.02383 0.02377 4.13178 R8 2.66687 -0.00025 0.00000 0.00084 0.00084 2.66771 R9 2.66121 0.00123 0.00000 0.00624 0.00622 2.66743 R10 4.61965 -0.00066 0.00000 0.01222 0.01227 4.63192 R11 4.57959 -0.00058 0.00000 0.04351 0.04351 4.62310 R12 2.30687 -0.00001 0.00000 0.00003 0.00003 2.30689 R13 2.30666 0.00019 0.00000 -0.00004 -0.00004 2.30661 R14 2.64389 -0.00091 0.00000 -0.01559 -0.01558 2.62831 R15 2.08186 0.00024 0.00000 0.00165 0.00165 2.08350 R16 2.81513 0.00027 0.00000 0.00197 0.00198 2.81711 R17 2.64081 -0.00017 0.00000 -0.01024 -0.01026 2.63055 R18 2.08112 0.00063 0.00000 0.00138 0.00138 2.08250 R19 2.81302 0.00120 0.00000 0.00038 0.00037 2.81339 R20 2.62135 0.00769 0.00000 0.03561 0.03560 2.65695 R21 2.07763 0.00028 0.00000 -0.00013 -0.00013 2.07750 R22 2.07795 0.00033 0.00000 0.00013 0.00013 2.07808 R23 2.12831 -0.00002 0.00000 0.00005 0.00005 2.12835 R24 2.12427 0.00000 0.00000 0.00034 0.00034 2.12461 R25 2.87712 0.00057 0.00000 -0.00133 -0.00131 2.87581 R26 2.12832 -0.00004 0.00000 0.00026 0.00026 2.12858 R27 2.12387 0.00004 0.00000 -0.00002 -0.00002 2.12385 A1 2.18912 0.00059 0.00000 0.00226 0.00223 2.19135 A2 1.86355 -0.00046 0.00000 0.00083 0.00081 1.86436 A3 1.87729 0.00012 0.00000 -0.00087 -0.00100 1.87629 A4 2.10043 -0.00020 0.00000 -0.00783 -0.00782 2.09262 A5 1.58002 -0.00028 0.00000 0.01450 0.01452 1.59454 A6 1.74772 0.00036 0.00000 -0.00728 -0.00721 1.74050 A7 2.20251 0.00016 0.00000 0.00227 0.00226 2.20477 A8 1.87230 -0.00082 0.00000 -0.00229 -0.00232 1.86998 A9 1.87217 -0.00006 0.00000 -0.00035 -0.00047 1.87170 A10 2.10831 0.00014 0.00000 -0.00552 -0.00554 2.10277 A11 1.58310 -0.00012 0.00000 -0.00506 -0.00499 1.57811 A12 1.68472 0.00144 0.00000 0.01864 0.01870 1.70342 A13 1.88332 0.00065 0.00000 0.00011 0.00007 1.88339 A14 1.90114 0.00028 0.00000 0.00212 0.00212 1.90326 A15 2.35518 0.00024 0.00000 -0.00147 -0.00147 2.35372 A16 2.02686 -0.00052 0.00000 -0.00066 -0.00065 2.02621 A17 1.90412 0.00037 0.00000 -0.00043 -0.00045 1.90366 A18 2.35251 -0.00025 0.00000 0.00014 0.00015 2.35266 A19 2.02656 -0.00011 0.00000 0.00030 0.00031 2.02687 A20 1.62841 0.00034 0.00000 -0.00559 -0.00560 1.62281 A21 1.68304 0.00053 0.00000 0.00685 0.00690 1.68994 A22 1.74932 -0.00036 0.00000 -0.00063 -0.00066 1.74866 A23 2.10443 -0.00042 0.00000 0.00278 0.00278 2.10721 A24 2.08274 0.00018 0.00000 0.00575 0.00575 2.08849 A25 2.02754 0.00003 0.00000 -0.00861 -0.00860 2.01894 A26 1.60332 0.00058 0.00000 0.00148 0.00155 1.60487 A27 1.69557 0.00013 0.00000 -0.00984 -0.00981 1.68577 A28 1.76088 -0.00058 0.00000 -0.01795 -0.01798 1.74290 A29 2.10779 -0.00024 0.00000 -0.00052 -0.00060 2.10719 A30 2.08547 -0.00020 0.00000 0.00862 0.00852 2.09399 A31 2.02222 0.00037 0.00000 0.00200 0.00179 2.02401 A32 2.06141 -0.00033 0.00000 -0.00456 -0.00459 2.05682 A33 2.10496 -0.00010 0.00000 0.00833 0.00835 2.11331 A34 2.10309 0.00047 0.00000 -0.00435 -0.00435 2.09875 A35 2.06237 -0.00093 0.00000 0.00011 0.00005 2.06242 A36 2.10417 0.00023 0.00000 0.00459 0.00462 2.10879 A37 2.10237 0.00074 0.00000 -0.00457 -0.00455 2.09782 A38 1.87253 -0.00015 0.00000 0.00173 0.00174 1.87427 A39 1.92667 -0.00028 0.00000 -0.00095 -0.00091 1.92577 A40 1.97936 0.00076 0.00000 0.00091 0.00083 1.98019 A41 1.85417 0.00013 0.00000 -0.00181 -0.00182 1.85235 A42 1.90610 -0.00027 0.00000 -0.00014 -0.00009 1.90601 A43 1.92009 -0.00023 0.00000 0.00012 0.00012 1.92021 A44 1.97951 0.00045 0.00000 0.00422 0.00417 1.98367 A45 1.87436 -0.00014 0.00000 -0.00450 -0.00447 1.86989 A46 1.92612 -0.00019 0.00000 -0.00041 -0.00041 1.92571 A47 1.90535 -0.00014 0.00000 -0.00149 -0.00146 1.90389 A48 1.92088 -0.00015 0.00000 -0.00022 -0.00021 1.92066 A49 1.85261 0.00015 0.00000 0.00215 0.00214 1.85475 D1 -0.04319 0.00019 0.00000 -0.00222 -0.00224 -0.04543 D2 2.62931 -0.00095 0.00000 -0.01611 -0.01612 2.61320 D3 -1.85989 0.00032 0.00000 0.00369 0.00370 -1.85619 D4 -2.65317 0.00046 0.00000 0.00920 0.00919 -2.64398 D5 0.01933 -0.00068 0.00000 -0.00469 -0.00469 0.01464 D6 1.81332 0.00059 0.00000 0.01511 0.01512 1.82844 D7 1.76688 0.00021 0.00000 0.01741 0.01738 1.78425 D8 -1.84380 -0.00093 0.00000 0.00352 0.00349 -1.84031 D9 -0.04982 0.00033 0.00000 0.02332 0.02331 -0.02651 D10 -0.02581 0.00046 0.00000 0.01188 0.01189 -0.01392 D11 3.11336 0.00007 0.00000 0.01529 0.01533 3.12868 D12 -2.66829 0.00042 0.00000 0.01910 0.01907 -2.64922 D13 0.47088 0.00003 0.00000 0.02251 0.02250 0.49338 D14 1.92832 0.00059 0.00000 0.00829 0.00821 1.93652 D15 -1.21570 0.00020 0.00000 0.01171 0.01164 -1.20406 D16 -0.99297 -0.00078 0.00000 -0.02611 -0.02615 -1.01912 D17 -3.10973 -0.00049 0.00000 -0.02894 -0.02896 -3.13868 D18 1.11187 -0.00058 0.00000 -0.02165 -0.02168 1.09018 D19 1.23509 -0.00023 0.00000 -0.01800 -0.01800 1.21709 D20 -0.88167 0.00006 0.00000 -0.02082 -0.02081 -0.90248 D21 -2.94326 -0.00003 0.00000 -0.01354 -0.01354 -2.95680 D22 -2.93641 -0.00046 0.00000 -0.02376 -0.02379 -2.96019 D23 1.23002 -0.00017 0.00000 -0.02658 -0.02660 1.20343 D24 -0.83157 -0.00026 0.00000 -0.01930 -0.01933 -0.85089 D25 -0.00687 0.00068 0.00000 -0.00391 -0.00394 -0.01081 D26 3.13482 0.00041 0.00000 -0.00524 -0.00528 3.12954 D27 2.69607 -0.00036 0.00000 -0.01444 -0.01439 2.68167 D28 -0.44543 -0.00063 0.00000 -0.01577 -0.01573 -0.46116 D29 -1.93361 0.00040 0.00000 -0.00997 -0.00991 -1.94352 D30 1.20808 0.00013 0.00000 -0.01129 -0.01125 1.19683 D31 1.08024 0.00019 0.00000 -0.01894 -0.01895 1.06129 D32 -3.08539 0.00006 0.00000 -0.02034 -0.02041 -3.10580 D33 -1.02319 0.00034 0.00000 -0.02546 -0.02541 -1.04860 D34 -1.16220 0.00009 0.00000 -0.01924 -0.01924 -1.18145 D35 0.95535 -0.00004 0.00000 -0.02065 -0.02070 0.93465 D36 3.01755 0.00024 0.00000 -0.02576 -0.02570 2.99185 D37 3.00709 -0.00016 0.00000 -0.01451 -0.01449 2.99259 D38 -1.15855 -0.00029 0.00000 -0.01591 -0.01595 -1.17450 D39 0.90365 -0.00001 0.00000 -0.02102 -0.02095 0.88270 D40 -0.00939 -0.00038 0.00000 0.01138 0.01142 0.00203 D41 3.13212 -0.00017 0.00000 0.01243 0.01248 -3.13858 D42 0.02150 -0.00002 0.00000 -0.01432 -0.01435 0.00715 D43 -3.11818 0.00029 0.00000 -0.01702 -0.01707 -3.13524 D44 1.19953 -0.00023 0.00000 0.00728 0.00719 1.20673 D45 -1.76572 -0.00051 0.00000 0.01146 0.01141 -1.75431 D46 2.93547 0.00053 0.00000 0.01235 0.01230 2.94777 D47 -0.02979 0.00026 0.00000 0.01653 0.01652 -0.01327 D48 -0.60997 -0.00006 0.00000 0.01020 0.01018 -0.59978 D49 2.70797 -0.00033 0.00000 0.01438 0.01440 2.72237 D50 -1.14926 0.00009 0.00000 0.00652 0.00656 -1.14270 D51 3.02722 0.00008 0.00000 0.00886 0.00889 3.03611 D52 1.01516 0.00007 0.00000 0.00904 0.00905 1.02422 D53 0.59086 0.00032 0.00000 0.00114 0.00114 0.59200 D54 -1.51585 0.00032 0.00000 0.00349 0.00348 -1.51237 D55 2.75528 0.00031 0.00000 0.00366 0.00364 2.75892 D56 -2.93725 -0.00034 0.00000 0.00149 0.00150 -2.93575 D57 1.23923 -0.00035 0.00000 0.00384 0.00384 1.24307 D58 -0.77282 -0.00035 0.00000 0.00401 0.00400 -0.76883 D59 -1.19553 0.00003 0.00000 0.00061 0.00068 -1.19485 D60 1.76613 0.00040 0.00000 0.00088 0.00093 1.76706 D61 -2.93136 -0.00044 0.00000 0.01130 0.01130 -2.92006 D62 0.03030 -0.00007 0.00000 0.01157 0.01155 0.04185 D63 0.61308 -0.00033 0.00000 -0.01790 -0.01790 0.59518 D64 -2.70844 0.00004 0.00000 -0.01762 -0.01766 -2.72610 D65 -3.03662 0.00011 0.00000 0.01951 0.01944 -3.01718 D66 -1.02345 0.00004 0.00000 0.01784 0.01778 -1.00567 D67 1.14026 0.00008 0.00000 0.01794 0.01785 1.15811 D68 1.52838 -0.00017 0.00000 0.02614 0.02619 1.55457 D69 -2.74164 -0.00024 0.00000 0.02447 0.02453 -2.71711 D70 -0.57792 -0.00021 0.00000 0.02457 0.02459 -0.55333 D71 -1.22951 0.00006 0.00000 -0.00100 -0.00104 -1.23054 D72 0.78367 -0.00001 0.00000 -0.00267 -0.00270 0.78097 D73 2.94738 0.00003 0.00000 -0.00258 -0.00263 2.94474 D74 -0.00495 0.00006 0.00000 0.00026 0.00023 -0.00472 D75 -2.96680 -0.00025 0.00000 -0.00099 -0.00099 -2.96780 D76 2.96050 0.00027 0.00000 -0.00258 -0.00261 2.95788 D77 -0.00135 -0.00004 0.00000 -0.00383 -0.00384 -0.00519 D78 -0.01000 0.00001 0.00000 -0.01504 -0.01506 -0.02507 D79 2.07911 0.00003 0.00000 -0.01905 -0.01906 2.06006 D80 -2.17728 0.00005 0.00000 -0.01744 -0.01744 -2.19472 D81 -2.09724 -0.00010 0.00000 -0.01772 -0.01774 -2.11498 D82 -0.00812 -0.00009 0.00000 -0.02173 -0.02173 -0.02985 D83 2.01867 -0.00007 0.00000 -0.02012 -0.02012 1.99856 D84 2.15729 0.00002 0.00000 -0.01553 -0.01556 2.14173 D85 -2.03678 0.00004 0.00000 -0.01954 -0.01955 -2.05633 D86 -0.00999 0.00006 0.00000 -0.01793 -0.01794 -0.02792 Item Value Threshold Converged? Maximum Force 0.007691 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.056942 0.001800 NO RMS Displacement 0.014203 0.001200 NO Predicted change in Energy=-2.183170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.402859 8.827704 -1.902791 2 6 0 -8.831945 10.171837 -1.989646 3 8 0 -9.295931 9.427766 0.201479 4 1 0 -9.169009 10.686215 -2.892003 5 1 0 -8.389951 8.109803 -2.727519 6 6 0 -9.383127 10.542376 -0.660446 7 6 0 -8.710910 8.365337 -0.520637 8 8 0 -9.868934 11.554744 -0.181543 9 8 0 -8.570070 7.315914 0.086617 10 6 0 -6.242184 8.839299 -1.811004 11 6 0 -7.044019 11.428517 -1.921783 12 6 0 -6.121796 9.506556 -3.025384 13 6 0 -6.534951 10.849340 -3.080724 14 1 0 -7.568633 12.396904 -1.959732 15 1 0 -6.107625 7.746550 -1.752748 16 6 0 -6.503645 11.031520 -0.592550 17 1 0 -5.634167 11.710690 -0.366201 18 1 0 -7.265965 11.221374 0.211725 19 6 0 -6.036336 9.584325 -0.536288 20 1 0 -4.932422 9.562166 -0.313462 21 1 0 -6.540044 9.049641 0.314316 22 1 0 -5.878340 8.963477 -3.949719 23 1 0 -6.612003 11.364861 -4.049011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413631 0.000000 3 O 2.363388 2.360075 0.000000 4 H 2.240444 1.091991 3.342070 0.000000 5 H 1.093493 2.234234 3.337193 2.696643 0.000000 6 C 2.333334 1.485892 1.411692 2.246415 3.343143 7 C 1.489640 2.331540 1.411543 3.349582 2.244692 8 O 3.542431 2.501402 2.235861 2.931011 4.531777 9 O 2.504239 3.540585 2.236065 4.537602 2.929517 10 C 2.162654 2.917949 3.704288 3.625735 2.446440 11 C 2.934457 2.186442 3.685424 2.451106 3.670778 12 C 2.631407 2.976619 4.527028 3.270305 2.680330 13 C 2.993930 2.631662 4.518489 2.645843 3.327287 14 H 3.665838 2.558862 4.058346 2.521268 4.432076 15 H 2.541556 3.655141 4.100096 4.394496 2.508215 16 C 3.190697 2.848142 3.316530 3.537073 4.080769 17 H 4.282333 3.902490 4.352301 4.463668 5.112393 18 H 3.390186 2.898250 2.708855 3.679823 4.425424 19 C 2.835530 3.205128 3.345709 4.071509 3.537684 20 H 3.887072 4.288073 4.395843 5.085374 4.459993 21 H 2.904290 3.438077 2.783994 4.457613 3.682148 22 H 3.252928 3.745103 5.397030 3.862006 2.920740 23 H 3.774995 3.254601 5.387250 2.887474 3.937365 6 7 8 9 10 6 C 0.000000 7 C 2.282744 0.000000 8 O 1.220755 3.410032 0.000000 9 O 3.410165 1.220608 4.441468 0.000000 10 C 3.753636 2.825649 4.814779 3.367598 0.000000 11 C 2.801365 3.758298 3.320318 4.824522 2.712796 12 C 4.159584 3.778842 5.130648 4.525208 1.390843 13 C 3.750211 4.178410 4.474180 5.163222 2.395447 14 H 2.901691 4.430499 3.026975 5.568382 3.799755 15 H 4.442824 2.945860 5.578393 3.103602 1.102543 16 C 2.921522 3.462040 3.430432 4.305474 2.521671 17 H 3.937797 4.547701 4.241659 5.304586 3.271396 18 H 2.388325 3.283468 2.653534 4.119340 3.288441 19 C 3.483430 2.939306 4.324026 3.457384 1.490751 20 H 4.570557 3.968916 5.325122 4.293972 2.116754 21 H 3.355823 2.424475 4.195585 2.679302 2.156374 22 H 5.059226 4.487742 6.069485 5.123659 2.172994 23 H 4.453985 5.084484 5.059739 6.109944 3.394688 11 12 13 14 15 11 C 0.000000 12 C 2.400493 0.000000 13 C 1.392028 1.405997 0.000000 14 H 1.102013 3.403390 2.172574 0.000000 15 H 3.802932 2.171963 3.401975 4.878850 0.000000 16 C 1.488782 2.896550 2.495031 2.206278 3.506268 17 H 2.118287 3.488158 2.986967 2.598536 4.226238 18 H 2.155000 3.837786 3.393083 2.487711 4.156358 19 C 2.517154 2.491776 2.884967 3.504957 2.205057 20 H 3.244812 2.961794 3.447123 4.206608 2.597905 21 H 3.303511 3.396660 3.842557 4.175340 2.481489 22 H 3.398198 1.099363 2.177789 4.313416 2.521936 23 H 2.171586 2.177479 1.099672 2.518995 4.315020 16 17 18 19 20 16 C 0.000000 17 H 1.126277 0.000000 18 H 1.124293 1.798943 0.000000 19 C 1.521813 2.170737 2.179780 0.000000 20 H 2.169247 2.260837 2.911051 1.126397 0.000000 21 H 2.179811 2.892214 2.292141 1.123893 1.800343 22 H 3.992291 4.521990 4.933682 3.473028 3.804675 23 H 3.474188 3.826075 4.313018 3.980065 4.474933 21 22 23 21 H 0.000000 22 H 4.315932 0.000000 23 H 4.940045 2.512920 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 -0.294987 -0.714771 -1.107442 2 6 0 -0.288005 0.698785 -1.120265 3 8 0 -2.070904 0.018872 0.268598 4 1 0 0.074627 1.336533 -1.929103 5 1 0 0.028076 -1.359708 -1.929277 6 6 0 -1.401441 1.150196 -0.245986 7 6 0 -1.430240 -1.132353 -0.238045 8 8 0 -1.835754 2.236201 0.103596 9 8 0 -1.897404 -2.204833 0.110419 10 6 0 1.363081 -1.362306 0.120802 11 6 0 1.363766 1.350267 0.155567 12 6 0 2.299330 -0.701520 -0.667387 13 6 0 2.300600 0.704317 -0.646202 14 1 0 1.184396 2.432618 0.051755 15 1 0 1.195084 -2.446016 0.007001 16 6 0 0.943830 0.740854 1.447365 17 1 0 1.651630 1.112532 2.240695 18 1 0 -0.076431 1.111069 1.740698 19 6 0 0.961806 -0.780789 1.433492 20 1 0 1.702213 -1.147356 2.199127 21 1 0 -0.040343 -1.180777 1.747885 22 1 0 2.900117 -1.244743 -1.410734 23 1 0 2.906688 1.267843 -1.370338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155862 0.8879099 0.6798498 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8787853505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501292079242E-01 A.U. after 14 cycles Convg = 0.5351D-08 -V/T = 0.9997 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 -0.005692629 0.004360820 -0.000066478 2 6 0.001544935 -0.004864918 0.001349501 3 8 0.001051335 -0.000219812 -0.001693268 4 1 0.000890543 -0.000082111 -0.000145109 5 1 0.001931461 0.000641577 0.000176349 6 6 -0.001024928 -0.001902964 0.001028904 7 6 0.000080071 0.001922526 0.000744921 8 8 -0.000286390 -0.000371929 0.000065085 9 8 -0.000391564 0.000549610 -0.000258712 10 6 0.000552747 -0.001367310 0.001977156 11 6 0.000130691 -0.000567747 -0.001307581 12 6 -0.002666046 0.008623865 -0.001618918 13 6 0.001682527 -0.006905105 -0.000123445 14 1 0.000700195 0.000560093 -0.000100903 15 1 0.000427507 0.000075388 -0.000235372 16 6 0.000181923 -0.000150657 0.000052636 17 1 0.000040005 -0.000078482 -0.000180954 18 1 0.000198815 0.000100871 0.000039205 19 6 0.000444237 -0.000331715 -0.000059627 20 1 -0.000046123 -0.000042817 0.000057410 21 1 -0.000206074 -0.000010967 -0.000156418 22 1 0.000244779 0.000340351 0.000223930 23 1 0.000211981 -0.000278567 0.000231688 ------------------------------------------------------------------- Cartesian Forces: Max 0.008623865 RMS 0.001879746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007519418 RMS 0.000857333 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.07803 -0.00841 0.00225 0.00628 0.00795 Eigenvalues --- 0.00919 0.01500 0.01526 0.01843 0.01980 Eigenvalues --- 0.02382 0.02482 0.02652 0.03108 0.03247 Eigenvalues --- 0.03431 0.03541 0.03633 0.03651 0.03777 Eigenvalues --- 0.03998 0.04526 0.04792 0.05219 0.06011 Eigenvalues --- 0.06573 0.07010 0.07437 0.07526 0.08508 Eigenvalues --- 0.08665 0.08700 0.08929 0.09720 0.10385 Eigenvalues --- 0.11965 0.12436 0.14351 0.16288 0.19336 Eigenvalues --- 0.21403 0.26057 0.26963 0.27726 0.29258 Eigenvalues --- 0.30458 0.31202 0.32241 0.32335 0.32410 Eigenvalues --- 0.32968 0.33953 0.36580 0.37278 0.37371 Eigenvalues --- 0.37849 0.38901 0.40544 0.40806 0.43319 Eigenvalues --- 0.50266 0.92461 0.938751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.48094 0.44909 0.21964 0.18912 0.17266 D2 D7 D4 D28 D27 1 0.16785 -0.16184 -0.15821 0.15644 0.14466 RFO step: Lambda0=4.814487118D-06 Lambda=-8.51956302D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02982798 RMS(Int)= 0.00049281 Iteration 2 RMS(Cart)= 0.00051992 RMS(Int)= 0.00016002 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67138 -0.00517 0.00000 -0.02412 -0.02418 2.64720 R2 2.06640 -0.00035 0.00000 0.00086 0.00078 2.06718 R3 2.81501 -0.00056 0.00000 0.00204 0.00203 2.81704 R4 4.08682 0.00120 0.00000 0.00824 0.00810 4.09492 R5 2.06356 -0.00017 0.00000 0.00065 0.00058 2.06415 R6 2.80793 0.00056 0.00000 0.00187 0.00189 2.80982 R7 4.13178 0.00123 0.00000 0.02045 0.02024 4.15202 R8 2.66771 -0.00202 0.00000 -0.01578 -0.01578 2.65193 R9 2.66743 -0.00241 0.00000 -0.00509 -0.00511 2.66232 R10 4.63192 -0.00006 0.00000 -0.00767 -0.00751 4.62441 R11 4.62310 -0.00038 0.00000 0.03778 0.03795 4.66105 R12 2.30689 -0.00017 0.00000 0.00024 0.00024 2.30713 R13 2.30661 -0.00065 0.00000 -0.00064 -0.00064 2.30597 R14 2.62831 0.00201 0.00000 0.01459 0.01459 2.64290 R15 2.08350 -0.00003 0.00000 -0.00114 -0.00114 2.08237 R16 2.81711 -0.00092 0.00000 -0.00158 -0.00152 2.81559 R17 2.63055 -0.00017 0.00000 -0.00391 -0.00396 2.62659 R18 2.08250 0.00016 0.00000 0.00005 0.00005 2.08255 R19 2.81339 0.00018 0.00000 -0.00028 -0.00023 2.81316 R20 2.65695 -0.00752 0.00000 -0.02541 -0.02547 2.63148 R21 2.07750 -0.00030 0.00000 -0.00004 -0.00004 2.07746 R22 2.07808 -0.00035 0.00000 0.00050 0.00050 2.07858 R23 2.12835 -0.00005 0.00000 -0.00035 -0.00035 2.12800 R24 2.12461 -0.00009 0.00000 -0.00002 -0.00002 2.12459 R25 2.87581 -0.00069 0.00000 0.00095 0.00109 2.87690 R26 2.12858 -0.00003 0.00000 0.00047 0.00047 2.12905 R27 2.12385 -0.00002 0.00000 -0.00032 -0.00032 2.12353 A1 2.19135 -0.00016 0.00000 -0.00840 -0.00837 2.18298 A2 1.86436 0.00030 0.00000 0.00282 0.00285 1.86721 A3 1.87629 0.00019 0.00000 0.00869 0.00809 1.88438 A4 2.09262 0.00016 0.00000 0.00413 0.00415 2.09677 A5 1.59454 -0.00070 0.00000 0.01643 0.01666 1.61119 A6 1.74050 0.00002 0.00000 -0.02558 -0.02527 1.71523 A7 2.20477 -0.00031 0.00000 0.00119 0.00123 2.20600 A8 1.86998 -0.00006 0.00000 -0.00070 -0.00078 1.86920 A9 1.87170 -0.00009 0.00000 -0.00256 -0.00333 1.86838 A10 2.10277 0.00021 0.00000 -0.00723 -0.00723 2.09554 A11 1.57811 -0.00059 0.00000 -0.01427 -0.01402 1.56410 A12 1.70342 0.00118 0.00000 0.03434 0.03470 1.73813 A13 1.88339 -0.00060 0.00000 -0.00030 -0.00041 1.88298 A14 1.90326 0.00000 0.00000 0.00169 0.00167 1.90492 A15 2.35372 0.00031 0.00000 -0.00182 -0.00180 2.35192 A16 2.02621 -0.00031 0.00000 0.00012 0.00013 2.02634 A17 1.90366 0.00037 0.00000 -0.00339 -0.00349 1.90017 A18 2.35266 0.00002 0.00000 0.00093 0.00095 2.35361 A19 2.02687 -0.00039 0.00000 0.00246 0.00248 2.02935 A20 1.62281 -0.00071 0.00000 -0.02347 -0.02336 1.59946 A21 1.68994 0.00020 0.00000 0.01714 0.01733 1.70727 A22 1.74866 0.00067 0.00000 0.01572 0.01525 1.76391 A23 2.10721 0.00018 0.00000 0.00233 0.00238 2.10959 A24 2.08849 -0.00007 0.00000 -0.00656 -0.00648 2.08201 A25 2.01894 -0.00016 0.00000 0.00093 0.00078 2.01972 A26 1.60487 -0.00012 0.00000 0.00132 0.00125 1.60612 A27 1.68577 0.00028 0.00000 -0.00257 -0.00234 1.68343 A28 1.74290 0.00021 0.00000 -0.02200 -0.02216 1.72074 A29 2.10719 -0.00004 0.00000 -0.00114 -0.00124 2.10595 A30 2.09399 0.00011 0.00000 0.00843 0.00835 2.10234 A31 2.02401 -0.00020 0.00000 0.00098 0.00088 2.02489 A32 2.05682 0.00078 0.00000 0.00365 0.00361 2.06043 A33 2.11331 -0.00021 0.00000 -0.00345 -0.00341 2.10990 A34 2.09875 -0.00056 0.00000 -0.00059 -0.00059 2.09815 A35 2.06242 0.00034 0.00000 0.00680 0.00668 2.06910 A36 2.10879 0.00005 0.00000 -0.00277 -0.00275 2.10603 A37 2.09782 -0.00036 0.00000 -0.00205 -0.00203 2.09579 A38 1.87427 0.00004 0.00000 0.00513 0.00517 1.87945 A39 1.92577 0.00012 0.00000 -0.00135 -0.00127 1.92450 A40 1.98019 -0.00026 0.00000 -0.00148 -0.00169 1.97850 A41 1.85235 -0.00004 0.00000 -0.00365 -0.00368 1.84867 A42 1.90601 -0.00001 0.00000 0.00084 0.00102 1.90702 A43 1.92021 0.00015 0.00000 0.00048 0.00043 1.92064 A44 1.98367 -0.00093 0.00000 0.00252 0.00229 1.98596 A45 1.86989 0.00027 0.00000 -0.00705 -0.00698 1.86291 A46 1.92571 0.00024 0.00000 0.00181 0.00188 1.92759 A47 1.90389 0.00014 0.00000 -0.00036 -0.00020 1.90369 A48 1.92066 0.00043 0.00000 -0.00071 -0.00074 1.91993 A49 1.85475 -0.00009 0.00000 0.00371 0.00368 1.85843 D1 -0.04543 0.00032 0.00000 0.01300 0.01302 -0.03240 D2 2.61320 0.00007 0.00000 -0.00351 -0.00337 2.60983 D3 -1.85619 0.00133 0.00000 0.03363 0.03388 -1.82231 D4 -2.64398 -0.00031 0.00000 0.01366 0.01352 -2.63046 D5 0.01464 -0.00056 0.00000 -0.00285 -0.00287 0.01177 D6 1.82844 0.00070 0.00000 0.03429 0.03438 1.86281 D7 1.78425 -0.00054 0.00000 0.03772 0.03750 1.82175 D8 -1.84031 -0.00079 0.00000 0.02121 0.02111 -1.81920 D9 -0.02651 0.00048 0.00000 0.05835 0.05835 0.03184 D10 -0.01392 0.00036 0.00000 0.01573 0.01581 0.00189 D11 3.12868 -0.00002 0.00000 0.02682 0.02699 -3.12751 D12 -2.64922 -0.00011 0.00000 0.02099 0.02092 -2.62831 D13 0.49338 -0.00049 0.00000 0.03207 0.03210 0.52547 D14 1.93652 0.00067 0.00000 0.01598 0.01555 1.95207 D15 -1.20406 0.00029 0.00000 0.02707 0.02673 -1.17733 D16 -1.01912 0.00052 0.00000 -0.04702 -0.04718 -1.06630 D17 -3.13868 0.00043 0.00000 -0.04765 -0.04768 3.09682 D18 1.09018 0.00039 0.00000 -0.05678 -0.05709 1.03309 D19 1.21709 0.00011 0.00000 -0.04683 -0.04675 1.17034 D20 -0.90248 0.00002 0.00000 -0.04745 -0.04725 -0.94973 D21 -2.95680 -0.00002 0.00000 -0.05658 -0.05666 -3.01346 D22 -2.96019 0.00013 0.00000 -0.04241 -0.04245 -3.00264 D23 1.20343 0.00004 0.00000 -0.04303 -0.04295 1.16048 D24 -0.85089 -0.00001 0.00000 -0.05217 -0.05236 -0.90325 D25 -0.01081 0.00057 0.00000 -0.01097 -0.01108 -0.02188 D26 3.12954 0.00039 0.00000 -0.01306 -0.01323 3.11631 D27 2.68167 0.00017 0.00000 -0.02367 -0.02357 2.65810 D28 -0.46116 -0.00001 0.00000 -0.02576 -0.02573 -0.48689 D29 -1.94352 0.00023 0.00000 -0.02109 -0.02072 -1.96424 D30 1.19683 0.00004 0.00000 -0.02318 -0.02288 1.17396 D31 1.06129 -0.00038 0.00000 -0.05052 -0.05041 1.01088 D32 -3.10580 -0.00041 0.00000 -0.05175 -0.05173 3.12565 D33 -1.04860 -0.00050 0.00000 -0.05629 -0.05615 -1.10475 D34 -1.18145 0.00021 0.00000 -0.04540 -0.04540 -1.22685 D35 0.93465 0.00018 0.00000 -0.04663 -0.04672 0.88792 D36 2.99185 0.00009 0.00000 -0.05117 -0.05114 2.94071 D37 2.99259 -0.00001 0.00000 -0.03882 -0.03871 2.95388 D38 -1.17450 -0.00004 0.00000 -0.04005 -0.04003 -1.21453 D39 0.88270 -0.00013 0.00000 -0.04459 -0.04445 0.83825 D40 0.00203 -0.00034 0.00000 0.02079 0.02095 0.02298 D41 -3.13858 -0.00020 0.00000 0.02244 0.02266 -3.11593 D42 0.00715 -0.00001 0.00000 -0.02264 -0.02275 -0.01560 D43 -3.13524 0.00029 0.00000 -0.03140 -0.03159 3.11636 D44 1.20673 -0.00001 0.00000 0.00526 0.00496 1.21168 D45 -1.75431 -0.00003 0.00000 0.00768 0.00744 -1.74687 D46 2.94777 -0.00018 0.00000 0.01137 0.01133 2.95910 D47 -0.01327 -0.00020 0.00000 0.01379 0.01382 0.00055 D48 -0.59978 -0.00035 0.00000 0.00221 0.00219 -0.59759 D49 2.72237 -0.00037 0.00000 0.00464 0.00468 2.72705 D50 -1.14270 0.00010 0.00000 0.02853 0.02879 -1.11391 D51 3.03611 0.00031 0.00000 0.03230 0.03245 3.06856 D52 1.02422 0.00016 0.00000 0.03088 0.03100 1.05522 D53 0.59200 -0.00035 0.00000 0.00848 0.00856 0.60056 D54 -1.51237 -0.00014 0.00000 0.01225 0.01221 -1.50016 D55 2.75892 -0.00030 0.00000 0.01083 0.01077 2.76969 D56 -2.93575 -0.00044 0.00000 0.00020 0.00035 -2.93539 D57 1.24307 -0.00023 0.00000 0.00397 0.00401 1.24708 D58 -0.76883 -0.00038 0.00000 0.00256 0.00256 -0.76626 D59 -1.19485 -0.00010 0.00000 -0.00005 0.00025 -1.19460 D60 1.76706 0.00004 0.00000 0.01226 0.01244 1.77950 D61 -2.92006 -0.00035 0.00000 0.00230 0.00238 -2.91768 D62 0.04185 -0.00021 0.00000 0.01462 0.01458 0.05642 D63 0.59518 0.00010 0.00000 -0.02353 -0.02357 0.57161 D64 -2.72610 0.00024 0.00000 -0.01122 -0.01137 -2.73747 D65 -3.01718 -0.00017 0.00000 0.02996 0.02969 -2.98749 D66 -1.00567 -0.00013 0.00000 0.02778 0.02755 -0.97812 D67 1.15811 -0.00003 0.00000 0.02628 0.02588 1.18399 D68 1.55457 -0.00019 0.00000 0.03958 0.03970 1.59426 D69 -2.71711 -0.00015 0.00000 0.03741 0.03755 -2.67956 D70 -0.55333 -0.00005 0.00000 0.03590 0.03589 -0.51744 D71 -1.23054 0.00021 0.00000 0.01548 0.01544 -1.21510 D72 0.78097 0.00024 0.00000 0.01330 0.01329 0.79426 D73 2.94474 0.00034 0.00000 0.01180 0.01163 2.95638 D74 -0.00472 0.00007 0.00000 0.00639 0.00630 0.00158 D75 -2.96780 -0.00011 0.00000 -0.00576 -0.00574 -2.97353 D76 2.95788 0.00012 0.00000 0.00367 0.00353 2.96141 D77 -0.00519 -0.00006 0.00000 -0.00848 -0.00851 -0.01370 D78 -0.02507 0.00004 0.00000 -0.02879 -0.02881 -0.05388 D79 2.06006 -0.00013 0.00000 -0.03636 -0.03632 2.02374 D80 -2.19472 0.00008 0.00000 -0.03250 -0.03241 -2.22713 D81 -2.11498 0.00016 0.00000 -0.03492 -0.03499 -2.14997 D82 -0.02985 -0.00001 0.00000 -0.04249 -0.04250 -0.07235 D83 1.99856 0.00020 0.00000 -0.03863 -0.03860 1.95996 D84 2.14173 0.00012 0.00000 -0.03128 -0.03138 2.11035 D85 -2.05633 -0.00004 0.00000 -0.03885 -0.03889 -2.09523 D86 -0.02792 0.00017 0.00000 -0.03499 -0.03499 -0.06291 Item Value Threshold Converged? Maximum Force 0.007519 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.118674 0.001800 NO RMS Displacement 0.029872 0.001200 NO Predicted change in Energy=-7.874445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.411340 8.850550 -1.921433 2 6 0 -8.831759 10.185947 -1.969471 3 8 0 -9.312534 9.383936 0.192572 4 1 0 -9.180953 10.724073 -2.853552 5 1 0 -8.407290 8.161827 -2.771302 6 6 0 -9.381501 10.519662 -0.628852 7 6 0 -8.715735 8.347233 -0.551675 8 8 0 -9.853005 11.523667 -0.118744 9 8 0 -8.555077 7.287260 0.031162 10 6 0 -6.248695 8.835090 -1.785954 11 6 0 -7.022484 11.432280 -1.943654 12 6 0 -6.126832 9.490554 -3.015383 13 6 0 -6.526409 10.822429 -3.089908 14 1 0 -7.540162 12.403359 -2.002857 15 1 0 -6.110997 7.744384 -1.710620 16 6 0 -6.506850 11.047955 -0.601073 17 1 0 -5.646641 11.732204 -0.356281 18 1 0 -7.287069 11.239924 0.185323 19 6 0 -6.035595 9.602260 -0.526600 20 1 0 -4.928103 9.586201 -0.320365 21 1 0 -6.528544 9.081340 0.338500 22 1 0 -5.891676 8.931365 -3.932206 23 1 0 -6.595609 11.323415 -4.066683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400837 0.000000 3 O 2.359167 2.355588 0.000000 4 H 2.229628 1.092299 3.330489 0.000000 5 H 1.093907 2.218145 3.331301 2.677765 0.000000 6 C 2.323342 1.486890 1.403342 2.243055 3.331451 7 C 1.490712 2.324753 1.408838 3.341323 2.248613 8 O 3.531804 2.501525 2.228783 2.927487 4.519748 9 O 2.505427 3.532913 2.235139 4.530451 2.939475 10 C 2.166940 2.920738 3.688211 3.647761 2.466521 11 C 2.931679 2.197154 3.742125 2.447133 3.646717 12 C 2.612529 2.982303 4.522282 3.297789 2.650581 13 C 2.967592 2.641047 4.539430 2.666860 3.273839 14 H 3.658966 2.566370 4.132569 2.497174 4.396932 15 H 2.561176 3.664802 4.069411 4.428258 2.563642 16 C 3.193591 2.832097 3.357186 3.511323 4.080601 17 H 4.289195 3.890793 4.387981 4.443428 5.118701 18 H 3.378094 2.853081 2.747226 3.617687 4.412619 19 C 2.855659 3.200172 3.362023 4.070190 3.569099 20 H 3.903529 4.279927 4.418965 5.079225 4.487836 21 H 2.950506 3.442628 2.804186 4.463524 3.747807 22 H 3.224662 3.751052 5.377814 3.898287 2.875448 23 H 3.743532 3.269938 5.411516 2.918030 3.867277 6 7 8 9 10 6 C 0.000000 7 C 2.273467 0.000000 8 O 1.220881 3.401550 0.000000 9 O 3.401033 1.220268 4.433310 0.000000 10 C 3.740474 2.801381 4.795736 3.319200 0.000000 11 C 2.850708 3.784470 3.369050 4.840447 2.714593 12 C 4.165029 3.752260 5.138913 4.475747 1.398563 13 C 3.781536 4.166817 4.515063 5.133614 2.393102 14 H 2.970982 4.465429 3.110142 5.598371 3.800984 15 H 4.423639 2.913973 5.551546 3.035835 1.101941 16 C 2.922924 3.489343 3.414044 4.328717 2.523363 17 H 3.936208 4.573352 4.218224 5.326035 3.286290 18 H 2.359725 3.309367 2.599422 4.153934 3.278320 19 C 3.470903 2.959538 4.293107 3.466715 1.489944 20 H 4.560622 3.991829 5.296139 4.308554 2.110943 21 H 3.338249 2.472878 4.150431 2.723971 2.156910 22 H 5.061000 4.443480 6.079034 5.050255 2.177873 23 H 4.497321 5.070293 5.122201 6.076380 3.393204 11 12 13 14 15 11 C 0.000000 12 C 2.391881 0.000000 13 C 1.389931 1.392517 0.000000 14 H 1.102039 3.392218 2.169957 0.000000 15 H 3.806006 2.179854 3.398434 4.882003 0.000000 16 C 1.488660 2.898069 2.499109 2.206774 3.507332 17 H 2.121945 3.510897 3.012374 2.597515 4.237047 18 H 2.153961 3.827658 3.388221 2.491138 4.146872 19 C 2.516141 2.492958 2.881016 3.505597 2.204380 20 H 3.229475 2.951139 3.428295 4.194045 2.593132 21 H 3.313476 3.402552 3.845176 4.188214 2.482074 22 H 3.389342 1.099343 2.165288 4.300539 2.528333 23 H 2.168254 2.164339 1.099939 2.513530 4.312231 16 17 18 19 20 16 C 0.000000 17 H 1.126090 0.000000 18 H 1.124283 1.796296 0.000000 19 C 1.522387 2.171856 2.180589 0.000000 20 H 2.169784 2.263386 2.924935 1.126645 0.000000 21 H 2.179643 2.878812 2.293101 1.123724 1.802886 22 H 3.994351 4.548844 4.922460 3.474042 3.795086 23 H 3.477673 3.851588 4.308670 3.975949 4.453469 21 22 23 21 H 0.000000 22 H 4.320536 0.000000 23 H 4.943383 2.497100 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 -0.292551 -0.706066 -1.103970 2 6 0 -0.294172 0.694720 -1.115891 3 8 0 -2.086915 0.009849 0.250060 4 1 0 0.055349 1.336343 -1.927847 5 1 0 0.038029 -1.341365 -1.930857 6 6 0 -1.415923 1.137980 -0.246387 7 6 0 -1.427093 -1.135442 -0.237556 8 8 0 -1.850882 2.221666 0.109963 9 8 0 -1.872617 -2.211559 0.126496 10 6 0 1.335721 -1.361829 0.166593 11 6 0 1.403826 1.351403 0.114173 12 6 0 2.280698 -0.737263 -0.653722 13 6 0 2.309824 0.654757 -0.676876 14 1 0 1.248978 2.433162 -0.028342 15 1 0 1.153966 -2.446347 0.095460 16 6 0 0.959755 0.794832 1.421513 17 1 0 1.655521 1.188127 2.214802 18 1 0 -0.060821 1.186100 1.684852 19 6 0 0.961451 -0.727028 1.461538 20 1 0 1.715538 -1.074448 2.223103 21 1 0 -0.038812 -1.103553 1.808608 22 1 0 2.861424 -1.315053 -1.386846 23 1 0 2.924924 1.180997 -1.421583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186740 0.8858100 0.6799427 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9455656024 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498258394756E-01 A.U. after 15 cycles Convg = 0.3174D-08 -V/T = 0.9997 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 -0.002730053 -0.008234005 0.000098644 2 6 -0.003310008 0.006354702 -0.001137346 3 8 0.000901996 -0.003852801 0.004371295 4 1 0.001347534 0.000515427 -0.000340136 5 1 0.003046695 -0.000311169 0.000749047 6 6 -0.001735800 0.005146819 -0.001789994 7 6 0.002131609 -0.001401313 -0.000316253 8 8 -0.001070175 0.000788713 0.000043192 9 8 -0.000788494 -0.000036680 -0.000123620 10 6 0.001784265 0.003037399 -0.005688656 11 6 -0.001875186 0.000754304 0.001363718 12 6 0.001031846 -0.009341236 0.005392098 13 6 -0.000591636 0.006552091 -0.001607197 14 1 0.000993468 0.000609391 0.000060551 15 1 -0.000454713 0.000030984 -0.000605021 16 6 0.000624189 -0.000384531 -0.000478913 17 1 0.000222469 -0.000162206 -0.000524981 18 1 0.000435539 0.000258964 0.000245559 19 6 0.000282624 -0.000079733 -0.000058847 20 1 -0.000106641 0.000053450 0.000576546 21 1 -0.000483433 -0.000152127 -0.000388389 22 1 0.000546054 -0.000455940 0.000259067 23 1 -0.000202150 0.000309496 -0.000100361 ------------------------------------------------------------------- Cartesian Forces: Max 0.009341236 RMS 0.002512087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008051716 RMS 0.001187483 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.07916 -0.00187 0.00239 0.00642 0.00868 Eigenvalues --- 0.00927 0.01516 0.01526 0.01845 0.01978 Eigenvalues --- 0.02381 0.02481 0.02678 0.03095 0.03247 Eigenvalues --- 0.03439 0.03540 0.03645 0.03649 0.03778 Eigenvalues --- 0.03991 0.04561 0.04783 0.05202 0.06009 Eigenvalues --- 0.06570 0.07006 0.07437 0.07523 0.08506 Eigenvalues --- 0.08652 0.08710 0.08933 0.09714 0.10376 Eigenvalues --- 0.11930 0.12427 0.14348 0.16258 0.19354 Eigenvalues --- 0.21535 0.26135 0.27020 0.27724 0.29248 Eigenvalues --- 0.30447 0.31452 0.32241 0.32335 0.32421 Eigenvalues --- 0.33090 0.33951 0.36717 0.37256 0.37359 Eigenvalues --- 0.37839 0.38993 0.40546 0.40858 0.43568 Eigenvalues --- 0.50696 0.92467 0.939001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.48348 0.45047 0.21733 0.20220 0.17419 D2 D4 D7 D28 D64 1 0.16356 -0.15298 -0.14992 0.14552 -0.14158 RFO step: Lambda0=8.269130060D-05 Lambda=-1.87162881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03200381 RMS(Int)= 0.00049639 Iteration 2 RMS(Cart)= 0.00055329 RMS(Int)= 0.00016704 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64720 0.00805 0.00000 -0.00455 -0.00455 2.64265 R2 2.06718 -0.00002 0.00000 -0.00021 -0.00028 2.06690 R3 2.81704 0.00057 0.00000 0.00038 0.00038 2.81742 R4 4.09492 0.00114 0.00000 0.00059 0.00042 4.09534 R5 2.06415 -0.00008 0.00000 -0.00041 -0.00050 2.06365 R6 2.80982 0.00190 0.00000 -0.00074 -0.00073 2.80908 R7 4.15202 0.00120 0.00000 -0.00801 -0.00817 4.14385 R8 2.65193 0.00618 0.00000 -0.00017 -0.00018 2.65175 R9 2.66232 0.00194 0.00000 -0.00105 -0.00106 2.66126 R10 4.62441 0.00041 0.00000 0.00794 0.00814 4.63255 R11 4.66105 -0.00073 0.00000 -0.03680 -0.03664 4.62441 R12 2.30713 0.00108 0.00000 0.00008 0.00008 2.30722 R13 2.30597 -0.00013 0.00000 0.00033 0.00033 2.30630 R14 2.64290 -0.00534 0.00000 0.00748 0.00744 2.65035 R15 2.08237 -0.00013 0.00000 -0.00028 -0.00028 2.08208 R16 2.81559 0.00031 0.00000 -0.00141 -0.00136 2.81422 R17 2.62659 0.00093 0.00000 -0.00090 -0.00093 2.62566 R18 2.08255 0.00007 0.00000 -0.00017 -0.00017 2.08238 R19 2.81316 -0.00004 0.00000 0.00121 0.00123 2.81439 R20 2.63148 0.00726 0.00000 -0.00305 -0.00313 2.62835 R21 2.07746 0.00013 0.00000 0.00011 0.00011 2.07757 R22 2.07858 0.00024 0.00000 -0.00006 -0.00006 2.07852 R23 2.12800 -0.00004 0.00000 0.00030 0.00030 2.12831 R24 2.12459 -0.00009 0.00000 -0.00024 -0.00024 2.12435 R25 2.87690 0.00059 0.00000 0.00072 0.00081 2.87771 R26 2.12905 0.00000 0.00000 -0.00041 -0.00041 2.12864 R27 2.12353 -0.00002 0.00000 0.00023 0.00023 2.12376 A1 2.18298 0.00091 0.00000 0.00676 0.00681 2.18979 A2 1.86721 -0.00010 0.00000 -0.00095 -0.00096 1.86625 A3 1.88438 -0.00065 0.00000 -0.00165 -0.00239 1.88199 A4 2.09677 -0.00026 0.00000 -0.00627 -0.00623 2.09054 A5 1.61119 -0.00096 0.00000 -0.02051 -0.02024 1.59096 A6 1.71523 0.00067 0.00000 0.02621 0.02655 1.74178 A7 2.20600 0.00026 0.00000 -0.00052 -0.00047 2.20553 A8 1.86920 -0.00025 0.00000 0.00193 0.00191 1.87111 A9 1.86838 -0.00053 0.00000 0.00447 0.00377 1.87215 A10 2.09554 0.00006 0.00000 0.00622 0.00614 2.10168 A11 1.56410 -0.00034 0.00000 0.00825 0.00847 1.57257 A12 1.73813 0.00085 0.00000 -0.03089 -0.03055 1.70758 A13 1.88298 0.00079 0.00000 -0.00065 -0.00070 1.88228 A14 1.90492 -0.00105 0.00000 -0.00073 -0.00075 1.90418 A15 2.35192 0.00028 0.00000 0.00081 0.00082 2.35274 A16 2.02634 0.00076 0.00000 -0.00008 -0.00007 2.02627 A17 1.90017 0.00062 0.00000 0.00073 0.00069 1.90087 A18 2.35361 -0.00006 0.00000 -0.00111 -0.00111 2.35250 A19 2.02935 -0.00056 0.00000 0.00048 0.00047 2.02982 A20 1.59946 0.00089 0.00000 0.01711 0.01699 1.61645 A21 1.70727 -0.00064 0.00000 -0.00487 -0.00451 1.70276 A22 1.76391 -0.00021 0.00000 -0.01712 -0.01740 1.74651 A23 2.10959 -0.00052 0.00000 -0.00471 -0.00476 2.10482 A24 2.08201 0.00005 0.00000 -0.00046 -0.00032 2.08169 A25 2.01972 0.00042 0.00000 0.00670 0.00665 2.02637 A26 1.60612 0.00030 0.00000 -0.00520 -0.00522 1.60090 A27 1.68343 0.00012 0.00000 0.00169 0.00199 1.68542 A28 1.72074 0.00019 0.00000 0.01855 0.01825 1.73898 A29 2.10595 0.00030 0.00000 0.00381 0.00373 2.10968 A30 2.10234 -0.00102 0.00000 -0.00556 -0.00553 2.09681 A31 2.02489 0.00051 0.00000 -0.00313 -0.00317 2.02172 A32 2.06043 0.00053 0.00000 0.00378 0.00370 2.06413 A33 2.10990 -0.00082 0.00000 -0.00331 -0.00326 2.10664 A34 2.09815 0.00037 0.00000 -0.00001 0.00000 2.09816 A35 2.06910 -0.00099 0.00000 -0.00441 -0.00448 2.06462 A36 2.10603 0.00018 0.00000 0.00228 0.00231 2.10835 A37 2.09579 0.00083 0.00000 0.00152 0.00154 2.09733 A38 1.87945 -0.00005 0.00000 -0.00466 -0.00459 1.87485 A39 1.92450 -0.00027 0.00000 -0.00106 -0.00100 1.92349 A40 1.97850 0.00054 0.00000 0.00333 0.00313 1.98163 A41 1.84867 0.00010 0.00000 0.00421 0.00418 1.85285 A42 1.90702 -0.00039 0.00000 -0.00302 -0.00283 1.90419 A43 1.92064 0.00004 0.00000 0.00111 0.00105 1.92168 A44 1.98596 0.00079 0.00000 -0.00340 -0.00360 1.98236 A45 1.86291 -0.00016 0.00000 0.00516 0.00521 1.86812 A46 1.92759 -0.00031 0.00000 0.00037 0.00043 1.92803 A47 1.90369 -0.00037 0.00000 0.00095 0.00114 1.90483 A48 1.91993 -0.00014 0.00000 0.00016 0.00009 1.92002 A49 1.85843 0.00014 0.00000 -0.00310 -0.00313 1.85530 D1 -0.03240 0.00019 0.00000 -0.02001 -0.01998 -0.05239 D2 2.60983 0.00032 0.00000 -0.00235 -0.00220 2.60762 D3 -1.82231 0.00095 0.00000 -0.03443 -0.03417 -1.85649 D4 -2.63046 -0.00068 0.00000 -0.01668 -0.01681 -2.64727 D5 0.01177 -0.00055 0.00000 0.00098 0.00097 0.01274 D6 1.86281 0.00009 0.00000 -0.03110 -0.03100 1.83181 D7 1.82175 -0.00113 0.00000 -0.04513 -0.04536 1.77640 D8 -1.81920 -0.00100 0.00000 -0.02747 -0.02758 -1.84678 D9 0.03184 -0.00037 0.00000 -0.05954 -0.05955 -0.02771 D10 0.00189 0.00043 0.00000 -0.01017 -0.01008 -0.00818 D11 -3.12751 0.00018 0.00000 -0.02081 -0.02063 3.13504 D12 -2.62831 -0.00081 0.00000 -0.01179 -0.01185 -2.64016 D13 0.52547 -0.00107 0.00000 -0.02243 -0.02241 0.50307 D14 1.95207 -0.00003 0.00000 -0.00208 -0.00253 1.94955 D15 -1.17733 -0.00029 0.00000 -0.01272 -0.01308 -1.19041 D16 -1.06630 -0.00047 0.00000 0.05822 0.05815 -1.00814 D17 3.09682 -0.00003 0.00000 0.06052 0.06049 -3.12587 D18 1.03309 -0.00023 0.00000 0.05938 0.05921 1.09230 D19 1.17034 -0.00009 0.00000 0.05601 0.05610 1.22644 D20 -0.94973 0.00035 0.00000 0.05831 0.05844 -0.89129 D21 -3.01346 0.00015 0.00000 0.05718 0.05716 -2.95630 D22 -3.00264 -0.00045 0.00000 0.04915 0.04907 -2.95357 D23 1.16048 -0.00001 0.00000 0.05146 0.05141 1.21189 D24 -0.90325 -0.00021 0.00000 0.05032 0.05014 -0.85312 D25 -0.02188 0.00053 0.00000 0.00857 0.00848 -0.01340 D26 3.11631 0.00024 0.00000 0.01060 0.01042 3.12673 D27 2.65810 0.00073 0.00000 0.02270 0.02283 2.68093 D28 -0.48689 0.00043 0.00000 0.02472 0.02476 -0.46213 D29 -1.96424 0.00085 0.00000 0.01535 0.01576 -1.94848 D30 1.17396 0.00055 0.00000 0.01737 0.01769 1.19165 D31 1.01088 -0.00018 0.00000 0.05361 0.05369 1.06456 D32 3.12565 0.00018 0.00000 0.05686 0.05687 -3.10066 D33 -1.10475 0.00078 0.00000 0.05785 0.05796 -1.04679 D34 -1.22685 -0.00020 0.00000 0.04995 0.04996 -1.17689 D35 0.88792 0.00016 0.00000 0.05319 0.05315 0.94107 D36 2.94071 0.00075 0.00000 0.05418 0.05423 2.99494 D37 2.95388 -0.00028 0.00000 0.04486 0.04491 2.99879 D38 -1.21453 0.00008 0.00000 0.04810 0.04810 -1.16643 D39 0.83825 0.00068 0.00000 0.04909 0.04918 0.88743 D40 0.02298 -0.00024 0.00000 -0.01497 -0.01481 0.00817 D41 -3.11593 0.00000 0.00000 -0.01658 -0.01634 -3.13227 D42 -0.01560 -0.00011 0.00000 0.01552 0.01537 -0.00023 D43 3.11636 0.00009 0.00000 0.02392 0.02371 3.14007 D44 1.21168 0.00048 0.00000 -0.01063 -0.01103 1.20065 D45 -1.74687 0.00000 0.00000 -0.01352 -0.01379 -1.76066 D46 2.95910 0.00021 0.00000 -0.00651 -0.00663 2.95247 D47 0.00055 -0.00028 0.00000 -0.00940 -0.00939 -0.00884 D48 -0.59759 0.00019 0.00000 -0.00071 -0.00075 -0.59833 D49 2.72705 -0.00029 0.00000 -0.00360 -0.00351 2.72354 D50 -1.11391 -0.00073 0.00000 -0.02464 -0.02428 -1.13819 D51 3.06856 -0.00064 0.00000 -0.02732 -0.02709 3.04147 D52 1.05522 -0.00056 0.00000 -0.02671 -0.02651 1.02871 D53 0.60056 0.00021 0.00000 -0.01477 -0.01469 0.58586 D54 -1.50016 0.00031 0.00000 -0.01744 -0.01751 -1.51767 D55 2.76969 0.00038 0.00000 -0.01683 -0.01693 2.75276 D56 -2.93539 -0.00002 0.00000 -0.01181 -0.01163 -2.94703 D57 1.24708 0.00007 0.00000 -0.01449 -0.01444 1.23263 D58 -0.76626 0.00015 0.00000 -0.01388 -0.01386 -0.78013 D59 -1.19460 -0.00029 0.00000 -0.00316 -0.00277 -1.19737 D60 1.77950 -0.00010 0.00000 -0.00708 -0.00683 1.77268 D61 -2.91768 -0.00064 0.00000 -0.00247 -0.00239 -2.92007 D62 0.05642 -0.00046 0.00000 -0.00639 -0.00645 0.04998 D63 0.57161 -0.00004 0.00000 0.01455 0.01455 0.58616 D64 -2.73747 0.00015 0.00000 0.01062 0.01049 -2.72698 D65 -2.98749 -0.00004 0.00000 -0.02978 -0.03000 -3.01748 D66 -0.97812 -0.00010 0.00000 -0.02793 -0.02812 -1.00624 D67 1.18399 0.00014 0.00000 -0.02484 -0.02521 1.15878 D68 1.59426 -0.00028 0.00000 -0.03372 -0.03364 1.56062 D69 -2.67956 -0.00033 0.00000 -0.03187 -0.03176 -2.71132 D70 -0.51744 -0.00010 0.00000 -0.02878 -0.02885 -0.54630 D71 -1.21510 0.00032 0.00000 -0.01883 -0.01888 -1.23399 D72 0.79426 0.00027 0.00000 -0.01698 -0.01701 0.77726 D73 2.95638 0.00050 0.00000 -0.01389 -0.01410 2.94228 D74 0.00158 -0.00014 0.00000 -0.00104 -0.00107 0.00052 D75 -2.97353 -0.00027 0.00000 0.00279 0.00288 -2.97065 D76 2.96141 0.00021 0.00000 0.00147 0.00132 2.96273 D77 -0.01370 0.00009 0.00000 0.00529 0.00527 -0.00843 D78 -0.05388 0.00036 0.00000 0.02536 0.02537 -0.02850 D79 2.02374 0.00041 0.00000 0.03038 0.03046 2.05420 D80 -2.22713 0.00028 0.00000 0.02729 0.02740 -2.19973 D81 -2.14997 0.00034 0.00000 0.03122 0.03115 -2.11881 D82 -0.07235 0.00039 0.00000 0.03624 0.03624 -0.03611 D83 1.95996 0.00027 0.00000 0.03315 0.03318 1.99314 D84 2.11035 0.00043 0.00000 0.02725 0.02716 2.13750 D85 -2.09523 0.00048 0.00000 0.03228 0.03225 -2.06298 D86 -0.06291 0.00036 0.00000 0.02918 0.02918 -0.03373 Item Value Threshold Converged? Maximum Force 0.008052 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.131362 0.001800 NO RMS Displacement 0.031984 0.001200 NO Predicted change in Energy=-3.601850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.405041 8.834985 -1.898240 2 6 0 -8.830565 10.164077 -1.987923 3 8 0 -9.310215 9.430991 0.197597 4 1 0 -9.162622 10.678053 -2.892417 5 1 0 -8.392381 8.115722 -2.722135 6 6 0 -9.389466 10.537284 -0.662014 7 6 0 -8.716335 8.371855 -0.515693 8 8 0 -9.876361 11.551753 -0.188258 9 8 0 -8.570425 7.324426 0.093468 10 6 0 -6.239761 8.836134 -1.807976 11 6 0 -7.038984 11.426845 -1.923384 12 6 0 -6.125200 9.518450 -3.027949 13 6 0 -6.536666 10.845984 -3.081320 14 1 0 -7.565365 12.394306 -1.958489 15 1 0 -6.096079 7.744800 -1.760130 16 6 0 -6.501042 11.028549 -0.592959 17 1 0 -5.631443 11.706679 -0.364095 18 1 0 -7.266090 11.219558 0.208255 19 6 0 -6.032670 9.580708 -0.534986 20 1 0 -4.928043 9.558408 -0.315585 21 1 0 -6.534501 9.048064 0.317938 22 1 0 -5.882322 8.976851 -3.953351 23 1 0 -6.613288 11.362433 -4.049411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398428 0.000000 3 O 2.359470 2.354565 0.000000 4 H 2.226930 1.092036 3.335436 0.000000 5 H 1.093756 2.219647 3.331244 2.681009 0.000000 6 C 2.322750 1.486502 1.403244 2.246325 3.332003 7 C 1.490916 2.322191 1.408278 3.341637 2.244757 8 O 3.531239 2.501625 2.228685 2.930061 4.519850 9 O 2.505203 3.530366 2.235118 4.529130 2.930096 10 C 2.167161 2.916862 3.715356 3.621021 2.447132 11 C 2.929929 2.192832 3.693303 2.451439 3.665137 12 C 2.634585 2.969426 4.533886 3.254071 2.683520 13 C 2.989083 2.631062 4.521734 2.638092 3.320697 14 H 3.657520 2.564278 4.058873 2.523683 4.424183 15 H 2.557124 3.658170 4.123907 4.392008 2.517149 16 C 3.184445 2.849547 3.326954 3.534737 4.073710 17 H 4.277039 3.905229 4.362066 4.463149 5.106672 18 H 3.379455 2.895656 2.716162 3.674810 4.414693 19 C 2.835966 3.206176 3.361754 4.069182 3.535257 20 H 3.888142 4.288733 4.413958 5.081862 4.458078 21 H 2.907880 3.440115 2.804586 4.457607 3.682801 22 H 3.256949 3.736917 5.402505 3.844480 2.925377 23 H 3.771724 3.256087 5.388966 2.882032 3.932933 6 7 8 9 10 6 C 0.000000 7 C 2.272355 0.000000 8 O 1.220926 3.400681 0.000000 9 O 3.400594 1.220440 4.433412 0.000000 10 C 3.758695 2.831779 4.819019 3.366414 0.000000 11 C 2.811964 3.758732 3.328210 4.821084 2.713644 12 C 4.158258 3.786831 5.125367 4.531678 1.402502 13 C 3.753240 4.177884 4.474537 5.159150 2.397719 14 H 2.908046 4.425665 3.030565 5.560968 3.800062 15 H 4.455359 2.967754 5.590547 3.120084 1.101791 16 C 2.930718 3.459988 3.439522 4.298146 2.520163 17 H 3.947021 4.545392 4.251382 5.296331 3.270302 18 H 2.394075 3.276694 2.661033 4.109321 3.286222 19 C 3.492743 2.943425 4.333498 3.453398 1.489222 20 H 4.580666 3.974809 5.336243 4.292429 2.114123 21 H 3.365844 2.431583 4.206272 2.676995 2.156687 22 H 5.056472 4.496125 6.062870 5.131583 2.179494 23 H 4.456736 5.084636 5.058853 6.107317 3.397902 11 12 13 14 15 11 C 0.000000 12 C 2.386847 0.000000 13 C 1.389438 1.390863 0.000000 14 H 1.101948 3.389450 2.171698 0.000000 15 H 3.804363 2.180378 3.399559 4.880170 0.000000 16 C 1.489313 2.889781 2.495304 2.205165 3.508460 17 H 2.119164 3.482565 2.990574 2.599033 4.226261 18 H 2.153702 3.829937 3.390121 2.482817 4.161419 19 C 2.519631 2.495457 2.887690 3.505973 2.208066 20 H 3.245327 2.965080 3.448885 4.206770 2.596188 21 H 3.307057 3.403491 3.845449 4.176379 2.491803 22 H 3.385424 1.099403 2.163853 4.300128 2.524650 23 H 2.169183 2.163767 1.099905 2.518564 4.312259 16 17 18 19 20 16 C 0.000000 17 H 1.126251 0.000000 18 H 1.124156 1.799150 0.000000 19 C 1.522818 2.170240 2.181641 0.000000 20 H 2.170846 2.261016 2.915525 1.126426 0.000000 21 H 2.180177 2.889449 2.294044 1.123843 1.800697 22 H 3.985538 4.516376 4.925800 3.474545 3.805548 23 H 3.474354 3.829370 4.309789 3.982818 4.476160 21 22 23 21 H 0.000000 22 H 4.321379 0.000000 23 H 4.943303 2.496905 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 -0.296026 -0.702207 -1.106678 2 6 0 -0.292250 0.696196 -1.114040 3 8 0 -2.077420 0.017307 0.263005 4 1 0 0.072093 1.338527 -1.918532 5 1 0 0.026591 -1.342056 -1.933004 6 6 0 -1.409177 1.143553 -0.241094 7 6 0 -1.431416 -1.128693 -0.239597 8 8 0 -1.843671 2.228548 0.111976 9 8 0 -1.891306 -2.204605 0.107375 10 6 0 1.368426 -1.363857 0.113324 11 6 0 1.365887 1.349319 0.163663 12 6 0 2.303103 -0.678662 -0.676549 13 6 0 2.296989 0.711875 -0.647047 14 1 0 1.179792 2.431255 0.068406 15 1 0 1.217021 -2.448132 -0.010632 16 6 0 0.947214 0.729660 1.451603 17 1 0 1.653709 1.097174 2.247995 18 1 0 -0.073822 1.096921 1.745423 19 6 0 0.969559 -0.792836 1.429615 20 1 0 1.714923 -1.162246 2.189091 21 1 0 -0.030192 -1.196707 1.746490 22 1 0 2.904711 -1.213541 -1.425321 23 1 0 2.900498 1.282702 -1.367966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197332 0.8857086 0.6797760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9997643430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499320825009E-01 A.U. after 15 cycles Convg = 0.3515D-08 -V/T = 0.9997 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 -0.000815625 -0.010936463 -0.000450789 2 6 -0.003168052 0.009521821 -0.001049989 3 8 0.000359334 -0.003680525 0.004681403 4 1 0.000769120 0.000639505 -0.000278802 5 1 0.002484502 -0.000064520 0.000216159 6 6 -0.002207002 0.005456912 -0.001572846 7 6 0.002078148 -0.002516947 -0.000223447 8 8 -0.000679099 0.000788631 -0.000066479 9 8 -0.000509574 0.000346443 -0.000078607 10 6 0.001178929 0.005136412 -0.008608699 11 6 -0.001552789 0.001854867 0.002681928 12 6 0.001526237 -0.012930802 0.007696736 13 6 -0.000899338 0.005843582 -0.002280576 14 1 0.000658151 0.000619247 -0.000201610 15 1 -0.000102337 0.000272262 -0.000229654 16 6 0.000389633 -0.000365836 -0.000317523 17 1 -0.000022057 -0.000002537 -0.000213097 18 1 0.000205582 -0.000054278 0.000137785 19 6 0.000203953 0.000180818 -0.000095346 20 1 -0.000024050 0.000147561 0.000268586 21 1 -0.000212206 -0.000121437 -0.000238274 22 1 0.000488657 -0.000509961 0.000323591 23 1 -0.000150117 0.000375243 -0.000100449 ------------------------------------------------------------------- Cartesian Forces: Max 0.012930802 RMS 0.003187140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010456664 RMS 0.001495863 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 Eigenvalues --- -0.08194 -0.01251 0.00356 0.00480 0.00779 Eigenvalues --- 0.00915 0.01465 0.01524 0.01835 0.01897 Eigenvalues --- 0.02388 0.02476 0.02652 0.03068 0.03207 Eigenvalues --- 0.03392 0.03528 0.03647 0.03660 0.03762 Eigenvalues --- 0.03982 0.04253 0.04789 0.05133 0.06029 Eigenvalues --- 0.06614 0.07011 0.07440 0.07520 0.08493 Eigenvalues --- 0.08686 0.08785 0.08934 0.09705 0.10389 Eigenvalues --- 0.12030 0.12448 0.14362 0.16378 0.19335 Eigenvalues --- 0.21840 0.26607 0.27480 0.28176 0.29275 Eigenvalues --- 0.30482 0.32146 0.32246 0.32336 0.32479 Eigenvalues --- 0.33925 0.34539 0.37283 0.37315 0.37495 Eigenvalues --- 0.37900 0.39574 0.40579 0.41160 0.46148 Eigenvalues --- 0.57499 0.92502 0.940111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R8 1 0.46792 0.46513 0.20490 0.18775 0.16744 D7 D2 D4 D64 D70 1 -0.16052 0.15612 -0.15273 -0.13676 0.13652 RFO step: Lambda0=6.343419673D-05 Lambda=-1.25146322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02596046 RMS(Int)= 0.00049752 Iteration 2 RMS(Cart)= 0.00056866 RMS(Int)= 0.00012948 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64265 0.01046 0.00000 0.02226 0.02215 2.66479 R2 2.06690 0.00018 0.00000 0.00055 0.00054 2.06744 R3 2.81742 0.00093 0.00000 0.00027 0.00015 2.81757 R4 4.09534 0.00089 0.00000 -0.02077 -0.02083 4.07451 R5 2.06365 0.00013 0.00000 0.00171 0.00167 2.06532 R6 2.80908 0.00213 0.00000 0.00374 0.00382 2.81291 R7 4.14385 0.00049 0.00000 -0.01515 -0.01520 4.12865 R8 2.65175 0.00666 0.00000 -0.00250 -0.00239 2.64936 R9 2.66126 0.00275 0.00000 0.00344 0.00342 2.66468 R10 4.63255 0.00037 0.00000 -0.01271 -0.01263 4.61992 R11 4.62441 -0.00059 0.00000 -0.01114 -0.01114 4.61327 R12 2.30722 0.00090 0.00000 -0.00031 -0.00031 2.30691 R13 2.30630 -0.00040 0.00000 -0.00142 -0.00142 2.30488 R14 2.65035 -0.00857 0.00000 -0.01767 -0.01761 2.63274 R15 2.08208 -0.00029 0.00000 -0.00062 -0.00062 2.08146 R16 2.81422 0.00067 0.00000 0.00267 0.00264 2.81686 R17 2.62566 0.00230 0.00000 0.01582 0.01585 2.64150 R18 2.08238 0.00024 0.00000 -0.00027 -0.00027 2.08211 R19 2.81439 -0.00022 0.00000 -0.00268 -0.00266 2.81173 R20 2.62835 0.00852 0.00000 -0.00201 -0.00192 2.62643 R21 2.07757 0.00009 0.00000 0.00117 0.00117 2.07874 R22 2.07852 0.00028 0.00000 -0.00002 -0.00002 2.07850 R23 2.12831 -0.00006 0.00000 -0.00066 -0.00066 2.12764 R24 2.12435 -0.00005 0.00000 0.00077 0.00077 2.12512 R25 2.87771 0.00057 0.00000 0.00013 0.00009 2.87780 R26 2.12864 0.00003 0.00000 0.00032 0.00032 2.12896 R27 2.12376 -0.00003 0.00000 -0.00003 -0.00003 2.12372 A1 2.18979 0.00102 0.00000 0.00366 0.00372 2.19351 A2 1.86625 -0.00044 0.00000 -0.00343 -0.00378 1.86247 A3 1.88199 -0.00086 0.00000 0.00001 -0.00018 1.88181 A4 2.09054 -0.00009 0.00000 -0.01095 -0.01091 2.07963 A5 1.59096 -0.00081 0.00000 0.00392 0.00396 1.59491 A6 1.74178 0.00090 0.00000 0.01575 0.01608 1.75786 A7 2.20553 0.00020 0.00000 -0.00323 -0.00320 2.20233 A8 1.87111 -0.00020 0.00000 -0.00214 -0.00232 1.86879 A9 1.87215 -0.00076 0.00000 0.00205 0.00191 1.87406 A10 2.10168 0.00003 0.00000 -0.00192 -0.00192 2.09976 A11 1.57257 -0.00007 0.00000 0.00005 0.00012 1.57269 A12 1.70758 0.00085 0.00000 0.01417 0.01430 1.72188 A13 1.88228 0.00128 0.00000 0.00450 0.00397 1.88625 A14 1.90418 -0.00120 0.00000 0.00017 -0.00008 1.90410 A15 2.35274 0.00021 0.00000 -0.00232 -0.00220 2.35053 A16 2.02627 0.00099 0.00000 0.00213 0.00225 2.02852 A17 1.90087 0.00058 0.00000 0.00110 0.00054 1.90141 A18 2.35250 0.00005 0.00000 0.00287 0.00314 2.35563 A19 2.02982 -0.00062 0.00000 -0.00397 -0.00370 2.02612 A20 1.61645 0.00109 0.00000 0.00689 0.00685 1.62330 A21 1.70276 -0.00056 0.00000 0.03176 0.03192 1.73468 A22 1.74651 -0.00028 0.00000 -0.00713 -0.00723 1.73927 A23 2.10482 -0.00081 0.00000 -0.01760 -0.01790 2.08692 A24 2.08169 0.00041 0.00000 -0.00768 -0.00772 2.07397 A25 2.02637 0.00028 0.00000 0.01232 0.01208 2.03844 A26 1.60090 -0.00006 0.00000 -0.01165 -0.01172 1.58918 A27 1.68542 -0.00017 0.00000 0.00069 0.00079 1.68620 A28 1.73898 0.00053 0.00000 -0.00320 -0.00327 1.73572 A29 2.10968 0.00070 0.00000 0.00794 0.00795 2.11763 A30 2.09681 -0.00140 0.00000 -0.00605 -0.00612 2.09068 A31 2.02172 0.00060 0.00000 0.00323 0.00318 2.02490 A32 2.06413 0.00065 0.00000 0.00948 0.00952 2.07364 A33 2.10664 -0.00097 0.00000 -0.01066 -0.01073 2.09591 A34 2.09816 0.00042 0.00000 0.00377 0.00367 2.10183 A35 2.06462 -0.00107 0.00000 0.00134 0.00126 2.06588 A36 2.10835 0.00019 0.00000 -0.00385 -0.00401 2.10434 A37 2.09733 0.00092 0.00000 0.00681 0.00668 2.10401 A38 1.87485 0.00009 0.00000 0.00628 0.00621 1.88107 A39 1.92349 -0.00021 0.00000 -0.00919 -0.00911 1.91438 A40 1.98163 0.00027 0.00000 0.00383 0.00382 1.98545 A41 1.85285 0.00005 0.00000 0.00056 0.00058 1.85343 A42 1.90419 -0.00041 0.00000 -0.00200 -0.00196 1.90223 A43 1.92168 0.00019 0.00000 0.00052 0.00046 1.92214 A44 1.98236 0.00121 0.00000 0.00444 0.00438 1.98674 A45 1.86812 -0.00039 0.00000 -0.00558 -0.00550 1.86263 A46 1.92803 -0.00033 0.00000 0.00316 0.00312 1.93115 A47 1.90483 -0.00047 0.00000 0.00270 0.00269 1.90751 A48 1.92002 -0.00030 0.00000 -0.00600 -0.00595 1.91407 A49 1.85530 0.00021 0.00000 0.00116 0.00115 1.85646 D1 -0.05239 0.00016 0.00000 -0.03836 -0.03846 -0.09084 D2 2.60762 0.00022 0.00000 -0.05437 -0.05449 2.55313 D3 -1.85649 0.00079 0.00000 -0.03854 -0.03862 -1.89510 D4 -2.64727 -0.00061 0.00000 -0.01490 -0.01489 -2.66217 D5 0.01274 -0.00055 0.00000 -0.03091 -0.03093 -0.01819 D6 1.83181 0.00001 0.00000 -0.01507 -0.01506 1.81676 D7 1.77640 -0.00108 0.00000 -0.03122 -0.03136 1.74504 D8 -1.84678 -0.00103 0.00000 -0.04723 -0.04739 -1.89417 D9 -0.02771 -0.00046 0.00000 -0.03139 -0.03152 -0.05923 D10 -0.00818 0.00054 0.00000 0.05552 0.05546 0.04727 D11 3.13504 0.00038 0.00000 0.06153 0.06156 -3.08658 D12 -2.64016 -0.00061 0.00000 0.07211 0.07191 -2.56825 D13 0.50307 -0.00077 0.00000 0.07811 0.07801 0.58108 D14 1.94955 -0.00018 0.00000 0.06075 0.06050 2.01005 D15 -1.19041 -0.00034 0.00000 0.06675 0.06661 -1.12381 D16 -1.00814 -0.00116 0.00000 0.02969 0.02965 -0.97850 D17 -3.12587 -0.00046 0.00000 0.04207 0.04186 -3.08401 D18 1.09230 -0.00053 0.00000 0.02227 0.02215 1.11445 D19 1.22644 -0.00063 0.00000 0.03532 0.03533 1.26177 D20 -0.89129 0.00007 0.00000 0.04771 0.04754 -0.84375 D21 -2.95630 0.00001 0.00000 0.02791 0.02784 -2.92847 D22 -2.95357 -0.00078 0.00000 0.02693 0.02714 -2.92642 D23 1.21189 -0.00008 0.00000 0.03932 0.03936 1.25125 D24 -0.85312 -0.00015 0.00000 0.01952 0.01965 -0.83347 D25 -0.01340 0.00043 0.00000 -0.00332 -0.00328 -0.01668 D26 3.12673 0.00006 0.00000 -0.01193 -0.01194 3.11478 D27 2.68093 0.00055 0.00000 -0.01861 -0.01860 2.66234 D28 -0.46213 0.00017 0.00000 -0.02722 -0.02726 -0.48939 D29 -1.94848 0.00099 0.00000 -0.01041 -0.01024 -1.95871 D30 1.19165 0.00061 0.00000 -0.01902 -0.01890 1.17275 D31 1.06456 -0.00075 0.00000 0.01900 0.01899 1.08355 D32 -3.10066 -0.00007 0.00000 0.02532 0.02534 -3.07532 D33 -1.04679 0.00062 0.00000 0.02814 0.02813 -1.01867 D34 -1.17689 -0.00075 0.00000 0.02194 0.02191 -1.15498 D35 0.94107 -0.00007 0.00000 0.02827 0.02826 0.96934 D36 2.99494 0.00062 0.00000 0.03109 0.03105 3.02599 D37 2.99879 -0.00084 0.00000 0.02269 0.02257 3.02136 D38 -1.16643 -0.00016 0.00000 0.02901 0.02892 -1.13751 D39 0.88743 0.00053 0.00000 0.03183 0.03171 0.91914 D40 0.00817 -0.00008 0.00000 0.03830 0.03831 0.04648 D41 -3.13227 0.00022 0.00000 0.04511 0.04518 -3.08708 D42 -0.00023 -0.00026 0.00000 -0.05741 -0.05763 -0.05787 D43 3.14007 -0.00013 0.00000 -0.06216 -0.06243 3.07763 D44 1.20065 0.00071 0.00000 -0.00581 -0.00594 1.19471 D45 -1.76066 0.00006 0.00000 -0.02250 -0.02250 -1.78316 D46 2.95247 0.00059 0.00000 0.03288 0.03245 2.98492 D47 -0.00884 -0.00006 0.00000 0.01619 0.01589 0.00706 D48 -0.59833 0.00033 0.00000 -0.00022 -0.00018 -0.59851 D49 2.72354 -0.00033 0.00000 -0.01692 -0.01673 2.70680 D50 -1.13819 -0.00077 0.00000 0.00880 0.00887 -1.12932 D51 3.04147 -0.00066 0.00000 0.00653 0.00662 3.04809 D52 1.02871 -0.00052 0.00000 0.00665 0.00672 1.03543 D53 0.58586 0.00045 0.00000 0.01063 0.01062 0.59648 D54 -1.51767 0.00057 0.00000 0.00836 0.00837 -1.50930 D55 2.75276 0.00070 0.00000 0.00848 0.00847 2.76123 D56 -2.94703 -0.00005 0.00000 -0.02765 -0.02783 -2.97485 D57 1.23263 0.00006 0.00000 -0.02992 -0.03008 1.20255 D58 -0.78013 0.00020 0.00000 -0.02981 -0.02998 -0.81010 D59 -1.19737 -0.00066 0.00000 -0.00229 -0.00224 -1.19961 D60 1.77268 -0.00032 0.00000 0.02676 0.02669 1.79937 D61 -2.92007 -0.00051 0.00000 0.00304 0.00311 -2.91696 D62 0.04998 -0.00017 0.00000 0.03209 0.03204 0.08202 D63 0.58616 -0.00030 0.00000 -0.01396 -0.01389 0.57227 D64 -2.72698 0.00004 0.00000 0.01509 0.01504 -2.71194 D65 -3.01748 0.00010 0.00000 0.01187 0.01181 -3.00567 D66 -1.00624 0.00009 0.00000 0.01124 0.01116 -0.99508 D67 1.15878 0.00037 0.00000 0.00764 0.00753 1.16631 D68 1.56062 0.00019 0.00000 0.02911 0.02909 1.58971 D69 -2.71132 0.00018 0.00000 0.02848 0.02843 -2.68289 D70 -0.54630 0.00047 0.00000 0.02488 0.02480 -0.52150 D71 -1.23399 0.00035 0.00000 0.01186 0.01186 -1.22213 D72 0.77726 0.00034 0.00000 0.01122 0.01120 0.78846 D73 2.94228 0.00062 0.00000 0.00762 0.00757 2.94985 D74 0.00052 -0.00015 0.00000 0.00235 0.00231 0.00283 D75 -2.97065 -0.00042 0.00000 -0.02543 -0.02553 -2.99618 D76 2.96273 0.00035 0.00000 0.01741 0.01739 2.98013 D77 -0.00843 0.00008 0.00000 -0.01037 -0.01045 -0.01888 D78 -0.02850 0.00036 0.00000 -0.01948 -0.01961 -0.04812 D79 2.05420 0.00032 0.00000 -0.02182 -0.02188 2.03232 D80 -2.19973 0.00014 0.00000 -0.02226 -0.02232 -2.22205 D81 -2.11881 0.00035 0.00000 -0.02854 -0.02862 -2.14744 D82 -0.03611 0.00031 0.00000 -0.03087 -0.03089 -0.06700 D83 1.99314 0.00013 0.00000 -0.03132 -0.03133 1.96181 D84 2.13750 0.00042 0.00000 -0.02836 -0.02844 2.10906 D85 -2.06298 0.00038 0.00000 -0.03069 -0.03071 -2.09370 D86 -0.03373 0.00020 0.00000 -0.03113 -0.03115 -0.06488 Item Value Threshold Converged? Maximum Force 0.010457 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.112833 0.001800 NO RMS Displacement 0.025994 0.001200 NO Predicted change in Energy=-8.385149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.396911 8.832477 -1.882646 2 6 0 -8.822575 10.172518 -1.990421 3 8 0 -9.369923 9.442381 0.180769 4 1 0 -9.140382 10.676896 -2.906434 5 1 0 -8.403766 8.093909 -2.689741 6 6 0 -9.420662 10.547827 -0.680022 7 6 0 -8.711994 8.392969 -0.493177 8 8 0 -9.911625 11.566900 -0.220994 9 8 0 -8.525170 7.374973 0.152134 10 6 0 -6.241527 8.827358 -1.825788 11 6 0 -7.039157 11.432025 -1.910711 12 6 0 -6.134969 9.518892 -3.030523 13 6 0 -6.542199 10.846861 -3.078841 14 1 0 -7.565933 12.399471 -1.933873 15 1 0 -6.064878 7.740344 -1.805505 16 6 0 -6.502725 11.012462 -0.587811 17 1 0 -5.640504 11.691134 -0.335566 18 1 0 -7.279355 11.183299 0.207364 19 6 0 -6.023376 9.567487 -0.550422 20 1 0 -4.914929 9.548105 -0.349941 21 1 0 -6.509921 9.029655 0.308061 22 1 0 -5.882493 8.979624 -3.955451 23 1 0 -6.599889 11.379348 -4.039515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410147 0.000000 3 O 2.361444 2.355155 0.000000 4 H 2.236688 1.092922 3.332798 0.000000 5 H 1.094044 2.232725 3.315368 2.694695 0.000000 6 C 2.331693 1.488526 1.401980 2.247693 3.330879 7 C 1.490996 2.328253 1.410086 3.350172 2.238154 8 O 3.540129 2.502240 2.228998 2.932322 4.519957 9 O 2.506212 3.536276 2.233519 4.542688 2.933915 10 C 2.156139 2.915196 3.767146 3.604434 2.441237 11 C 2.932905 2.184787 3.710182 2.444755 3.689453 12 C 2.627769 2.955041 4.558858 3.223178 2.700769 13 C 2.988073 2.615246 4.538023 2.609438 3.345979 14 H 3.662866 2.557668 4.058383 2.528246 4.450973 15 H 2.576254 3.681652 4.214919 4.392506 2.525328 16 C 3.164943 2.838049 3.358079 3.527867 4.068171 17 H 4.261825 3.894910 4.385438 4.459505 5.110557 18 H 3.338178 2.869402 2.720658 3.662731 4.381991 19 C 2.819349 3.205492 3.427780 4.061688 3.523404 20 H 3.871111 4.283779 4.487740 5.065992 4.445372 21 H 2.898069 3.455072 2.892431 4.468299 3.667299 22 H 3.261973 3.732080 5.429976 3.820341 2.956913 23 H 3.790504 3.255082 5.407008 2.869044 3.983713 6 7 8 9 10 6 C 0.000000 7 C 2.276079 0.000000 8 O 1.220762 3.403973 0.000000 9 O 3.400205 1.219690 4.430997 0.000000 10 C 3.792056 2.840379 4.852841 3.352107 0.000000 11 C 2.822759 3.747486 3.335328 4.787822 2.725383 12 C 4.168854 3.787729 5.133315 4.520924 1.393184 13 C 3.758897 4.173160 4.476470 5.140562 2.395608 14 H 2.905296 4.409208 3.021490 5.524232 3.811262 15 H 4.517739 3.025781 5.652493 3.165262 1.101461 16 C 2.956137 3.428056 3.473119 4.227189 2.524973 17 H 3.964265 4.509633 4.274464 5.214250 3.283779 18 H 2.403430 3.213900 2.694344 4.007300 3.280434 19 C 3.538279 2.934526 4.384593 3.399952 1.490617 20 H 4.627097 3.971468 5.390652 4.243633 2.111270 21 H 3.428347 2.428266 4.276575 2.612186 2.160155 22 H 5.070141 4.509721 6.072402 5.141099 2.165077 23 H 4.464793 5.094699 5.058051 6.108326 3.397302 11 12 13 14 15 11 C 0.000000 12 C 2.394079 0.000000 13 C 1.397824 1.389847 0.000000 14 H 1.101808 3.398240 2.183937 0.000000 15 H 3.819529 2.160744 3.391116 4.896642 0.000000 16 C 1.487904 2.886666 2.496841 2.205921 3.518699 17 H 2.122370 3.496560 3.008557 2.600693 4.236692 18 H 2.146114 3.816253 3.384632 2.479132 4.168997 19 C 2.521647 2.483086 2.880778 3.509067 2.217072 20 H 3.239985 2.945313 3.432444 4.203207 2.590183 21 H 3.312766 3.395009 3.843746 4.182951 2.515462 22 H 3.396042 1.100021 2.165694 4.314637 2.488242 23 H 2.174290 2.166913 1.099893 2.531328 4.303416 16 17 18 19 20 16 C 0.000000 17 H 1.125900 0.000000 18 H 1.124563 1.799584 0.000000 19 C 1.522868 2.168555 2.182332 0.000000 20 H 2.173021 2.262574 2.928303 1.126598 0.000000 21 H 2.175812 2.872910 2.289180 1.123825 1.801599 22 H 3.982225 4.529284 4.912884 3.458273 3.776116 23 H 3.472507 3.838864 4.305356 3.973535 4.450336 21 22 23 21 H 0.000000 22 H 4.309722 0.000000 23 H 4.942728 2.506071 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 0.273276 0.691502 -1.110603 2 6 0 0.301498 -0.718191 -1.088644 3 8 0 2.109963 0.033173 0.219662 4 1 0 -0.058559 -1.383144 -1.877742 5 1 0 -0.040651 1.310343 -1.956427 6 6 0 1.454268 -1.119016 -0.236487 7 6 0 1.397193 1.156318 -0.248149 8 8 0 1.916905 -2.185840 0.135151 9 8 0 1.805055 2.243732 0.124440 10 6 0 -1.421047 1.335811 0.056903 11 6 0 -1.319319 -1.382972 0.216849 12 6 0 -2.320307 0.588710 -0.700812 13 6 0 -2.270839 -0.798111 -0.623661 14 1 0 -1.092016 -2.459737 0.163076 15 1 0 -1.346889 2.422992 -0.103582 16 6 0 -0.919439 -0.693445 1.473235 17 1 0 -1.594830 -1.059648 2.296274 18 1 0 0.122360 -1.004218 1.760841 19 6 0 -1.010933 0.824696 1.395748 20 1 0 -1.781911 1.189181 2.131931 21 1 0 -0.032553 1.279165 1.710731 22 1 0 -2.946430 1.082517 -1.458553 23 1 0 -2.870017 -1.417791 -1.306850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214163 0.8841051 0.6772807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7858127135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.496066205046E-01 A.U. after 19 cycles Convg = 0.3853D-08 -V/T = 0.9997 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 0.000108363 -0.003143816 0.000747768 2 6 -0.000110375 0.003246233 0.000340924 3 8 0.002169101 -0.003664513 0.005359306 4 1 0.000170911 -0.000468508 0.000321948 5 1 0.002420969 0.000959300 -0.000285221 6 6 0.000014860 0.003445170 -0.004314472 7 6 -0.000468409 0.000275753 -0.001587511 8 8 -0.001186134 0.000957411 0.000012297 9 8 -0.000759170 -0.001299621 0.000437393 10 6 -0.002291005 0.001730861 0.002488610 11 6 -0.002764897 -0.005601903 -0.003174153 12 6 0.002397134 -0.004159940 -0.004921318 13 6 -0.000455857 0.008833005 0.002225028 14 1 0.001503330 0.000562432 -0.000862457 15 1 -0.001497735 -0.000474360 0.001953958 16 6 0.000554325 -0.000275172 0.000515151 17 1 -0.000008533 0.000245680 -0.000385201 18 1 0.000475592 -0.000261725 0.000597029 19 6 0.000498236 -0.000909881 0.000976273 20 1 -0.000141713 0.000503031 0.000571128 21 1 0.000100095 -0.000588681 -0.000385789 22 1 0.000096184 0.000352706 -0.000636579 23 1 -0.000825272 -0.000263463 0.000005890 ------------------------------------------------------------------- Cartesian Forces: Max 0.008833005 RMS 0.002162929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005683373 RMS 0.000918641 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 Eigenvalues --- -0.08024 -0.00184 0.00381 0.00571 0.00735 Eigenvalues --- 0.00926 0.01478 0.01567 0.01839 0.01890 Eigenvalues --- 0.02406 0.02469 0.02659 0.03063 0.03253 Eigenvalues --- 0.03407 0.03528 0.03646 0.03662 0.03774 Eigenvalues --- 0.03973 0.04306 0.04792 0.05191 0.06025 Eigenvalues --- 0.06619 0.07013 0.07440 0.07520 0.08522 Eigenvalues --- 0.08750 0.08818 0.08986 0.09705 0.10387 Eigenvalues --- 0.12019 0.12455 0.14367 0.16371 0.19441 Eigenvalues --- 0.21901 0.26813 0.27493 0.28514 0.29296 Eigenvalues --- 0.30513 0.32195 0.32252 0.32336 0.32482 Eigenvalues --- 0.33951 0.34647 0.37277 0.37325 0.37474 Eigenvalues --- 0.37892 0.39591 0.40608 0.41180 0.46371 Eigenvalues --- 0.57729 0.92512 0.940191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 R11 D2 1 0.47706 0.45655 0.20187 0.17941 0.17885 R8 D7 D4 D12 D3 1 0.16970 -0.15213 -0.14616 -0.14158 0.13828 RFO step: Lambda0=2.822256944D-06 Lambda=-2.18897795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02075802 RMS(Int)= 0.00031784 Iteration 2 RMS(Cart)= 0.00035097 RMS(Int)= 0.00009851 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66479 0.00232 0.00000 0.00005 0.00006 2.66485 R2 2.06744 0.00001 0.00000 -0.00217 -0.00216 2.06528 R3 2.81757 0.00045 0.00000 -0.00415 -0.00414 2.81344 R4 4.07451 -0.00113 0.00000 0.04808 0.04808 4.12259 R5 2.06532 -0.00037 0.00000 0.00027 0.00028 2.06561 R6 2.81291 -0.00020 0.00000 0.00530 0.00530 2.81821 R7 4.12865 -0.00046 0.00000 -0.03860 -0.03857 4.09008 R8 2.64936 0.00568 0.00000 -0.00453 -0.00454 2.64482 R9 2.66468 0.00049 0.00000 0.00487 0.00486 2.66953 R10 4.61992 -0.00037 0.00000 -0.01275 -0.01277 4.60714 R11 4.61327 -0.00099 0.00000 -0.01119 -0.01121 4.60206 R12 2.30691 0.00128 0.00000 0.00033 0.00033 2.30724 R13 2.30488 0.00120 0.00000 -0.00004 -0.00004 2.30484 R14 2.63274 0.00459 0.00000 -0.01112 -0.01107 2.62167 R15 2.08146 0.00026 0.00000 0.00021 0.00021 2.08167 R16 2.81686 -0.00014 0.00000 -0.00133 -0.00136 2.81550 R17 2.64150 -0.00323 0.00000 0.00578 0.00585 2.64735 R18 2.08211 -0.00021 0.00000 0.00023 0.00023 2.08235 R19 2.81173 0.00172 0.00000 0.00149 0.00141 2.81315 R20 2.62643 0.00434 0.00000 0.00381 0.00394 2.63037 R21 2.07874 0.00038 0.00000 -0.00006 -0.00006 2.07867 R22 2.07850 -0.00009 0.00000 -0.00017 -0.00017 2.07832 R23 2.12764 0.00006 0.00000 0.00041 0.00041 2.12805 R24 2.12512 0.00005 0.00000 -0.00075 -0.00075 2.12436 R25 2.87780 -0.00011 0.00000 0.00016 0.00003 2.87783 R26 2.12896 -0.00005 0.00000 -0.00009 -0.00009 2.12887 R27 2.12372 -0.00006 0.00000 0.00026 0.00026 2.12398 A1 2.19351 -0.00021 0.00000 0.01097 0.01039 2.20390 A2 1.86247 0.00040 0.00000 0.00442 0.00423 1.86670 A3 1.88181 -0.00007 0.00000 -0.00974 -0.00977 1.87204 A4 2.07963 -0.00002 0.00000 0.01044 0.01002 2.08966 A5 1.59491 0.00001 0.00000 -0.02912 -0.02894 1.56597 A6 1.75786 -0.00028 0.00000 -0.00406 -0.00393 1.75393 A7 2.20233 0.00000 0.00000 -0.00007 -0.00024 2.20209 A8 1.86879 0.00003 0.00000 -0.00392 -0.00389 1.86490 A9 1.87406 -0.00025 0.00000 0.00858 0.00849 1.88255 A10 2.09976 -0.00007 0.00000 -0.00359 -0.00357 2.09619 A11 1.57269 0.00011 0.00000 0.01173 0.01173 1.58442 A12 1.72188 0.00019 0.00000 -0.00695 -0.00689 1.71500 A13 1.88625 -0.00091 0.00000 0.00067 0.00051 1.88675 A14 1.90410 -0.00020 0.00000 0.00192 0.00182 1.90591 A15 2.35053 -0.00018 0.00000 -0.00348 -0.00344 2.34710 A16 2.02852 0.00038 0.00000 0.00161 0.00165 2.03017 A17 1.90141 0.00072 0.00000 -0.00117 -0.00128 1.90014 A18 2.35563 -0.00019 0.00000 0.00119 0.00121 2.35685 A19 2.02612 -0.00052 0.00000 0.00005 0.00008 2.02620 A20 1.62330 0.00038 0.00000 -0.00630 -0.00627 1.61703 A21 1.73468 -0.00070 0.00000 -0.02219 -0.02215 1.71253 A22 1.73927 0.00019 0.00000 -0.00929 -0.00926 1.73001 A23 2.08692 0.00030 0.00000 0.00797 0.00775 2.09467 A24 2.07397 0.00064 0.00000 0.00961 0.00941 2.08338 A25 2.03844 -0.00086 0.00000 -0.00109 -0.00151 2.03693 A26 1.58918 0.00126 0.00000 0.01099 0.01105 1.60023 A27 1.68620 0.00021 0.00000 0.00582 0.00582 1.69203 A28 1.73572 -0.00067 0.00000 0.01590 0.01599 1.75171 A29 2.11763 -0.00141 0.00000 -0.00175 -0.00187 2.11575 A30 2.09068 0.00089 0.00000 -0.00964 -0.00992 2.08076 A31 2.02490 0.00022 0.00000 0.00036 0.00013 2.02503 A32 2.07364 -0.00184 0.00000 -0.00178 -0.00181 2.07183 A33 2.09591 0.00157 0.00000 0.00286 0.00288 2.09879 A34 2.10183 0.00026 0.00000 -0.00134 -0.00133 2.10050 A35 2.06588 -0.00009 0.00000 -0.00069 -0.00073 2.06515 A36 2.10434 -0.00013 0.00000 0.00074 0.00072 2.10506 A37 2.10401 0.00015 0.00000 -0.00151 -0.00151 2.10250 A38 1.88107 -0.00044 0.00000 -0.00475 -0.00469 1.87637 A39 1.91438 0.00027 0.00000 0.00429 0.00437 1.91875 A40 1.98545 0.00066 0.00000 -0.00042 -0.00065 1.98480 A41 1.85343 0.00006 0.00000 0.00123 0.00120 1.85462 A42 1.90223 0.00010 0.00000 -0.00119 -0.00111 1.90112 A43 1.92214 -0.00068 0.00000 0.00078 0.00082 1.92297 A44 1.98674 -0.00066 0.00000 -0.00033 -0.00051 1.98623 A45 1.86263 0.00063 0.00000 0.00304 0.00310 1.86572 A46 1.93115 -0.00020 0.00000 -0.00262 -0.00256 1.92858 A47 1.90751 -0.00011 0.00000 -0.00128 -0.00122 1.90629 A48 1.91407 0.00054 0.00000 0.00214 0.00218 1.91626 A49 1.85646 -0.00018 0.00000 -0.00100 -0.00103 1.85543 D1 -0.09084 0.00055 0.00000 0.07833 0.07843 -0.01241 D2 2.55313 0.00048 0.00000 0.06156 0.06169 2.61483 D3 -1.89510 0.00060 0.00000 0.05561 0.05576 -1.83934 D4 -2.66217 0.00022 0.00000 0.03029 0.03026 -2.63190 D5 -0.01819 0.00015 0.00000 0.01352 0.01352 -0.00467 D6 1.81676 0.00027 0.00000 0.00758 0.00759 1.82435 D7 1.74504 0.00040 0.00000 0.03702 0.03696 1.78200 D8 -1.89417 0.00032 0.00000 0.02025 0.02022 -1.87395 D9 -0.05923 0.00045 0.00000 0.01431 0.01429 -0.04493 D10 0.04727 -0.00054 0.00000 -0.02801 -0.02797 0.01930 D11 -3.08658 -0.00029 0.00000 -0.04011 -0.04009 -3.12668 D12 -2.56825 -0.00076 0.00000 -0.07269 -0.07268 -2.64093 D13 0.58108 -0.00051 0.00000 -0.08479 -0.08480 0.49628 D14 2.01005 -0.00060 0.00000 -0.03885 -0.03887 1.97118 D15 -1.12381 -0.00035 0.00000 -0.05095 -0.05099 -1.17480 D16 -0.97850 -0.00036 0.00000 -0.01650 -0.01646 -0.99496 D17 -3.08401 -0.00064 0.00000 -0.01974 -0.01978 -3.10379 D18 1.11445 0.00041 0.00000 -0.00953 -0.00962 1.10484 D19 1.26177 -0.00060 0.00000 -0.01982 -0.01966 1.24211 D20 -0.84375 -0.00089 0.00000 -0.02307 -0.02298 -0.86672 D21 -2.92847 0.00016 0.00000 -0.01286 -0.01281 -2.94128 D22 -2.92642 -0.00066 0.00000 -0.01643 -0.01629 -2.94271 D23 1.25125 -0.00095 0.00000 -0.01968 -0.01961 1.23164 D24 -0.83347 0.00010 0.00000 -0.00947 -0.00944 -0.84291 D25 -0.01668 0.00035 0.00000 0.00507 0.00511 -0.01157 D26 3.11478 0.00022 0.00000 0.01078 0.01077 3.12555 D27 2.66234 0.00030 0.00000 -0.00930 -0.00926 2.65307 D28 -0.48939 0.00017 0.00000 -0.00360 -0.00360 -0.49299 D29 -1.95871 0.00053 0.00000 -0.00042 -0.00033 -1.95905 D30 1.17275 0.00041 0.00000 0.00529 0.00533 1.17808 D31 1.08355 0.00115 0.00000 -0.01448 -0.01450 1.06905 D32 -3.07532 -0.00007 0.00000 -0.01408 -0.01410 -3.08941 D33 -1.01867 0.00006 0.00000 -0.00877 -0.00881 -1.02748 D34 -1.15498 0.00116 0.00000 -0.02124 -0.02129 -1.17627 D35 0.96934 -0.00006 0.00000 -0.02084 -0.02089 0.94845 D36 3.02599 0.00007 0.00000 -0.01554 -0.01560 3.01039 D37 3.02136 0.00119 0.00000 -0.01904 -0.01907 3.00229 D38 -1.13751 -0.00003 0.00000 -0.01864 -0.01867 -1.15618 D39 0.91914 0.00010 0.00000 -0.01334 -0.01338 0.90576 D40 0.04648 -0.00073 0.00000 -0.02277 -0.02276 0.02372 D41 -3.08708 -0.00062 0.00000 -0.02726 -0.02723 -3.11432 D42 -0.05787 0.00081 0.00000 0.03131 0.03126 -0.02660 D43 3.07763 0.00062 0.00000 0.04085 0.04081 3.11844 D44 1.19471 0.00026 0.00000 -0.00452 -0.00454 1.19017 D45 -1.78316 0.00033 0.00000 -0.00261 -0.00263 -1.78579 D46 2.98492 -0.00028 0.00000 -0.03263 -0.03275 2.95217 D47 0.00706 -0.00020 0.00000 -0.03073 -0.03084 -0.02379 D48 -0.59851 -0.00029 0.00000 0.00814 0.00820 -0.59031 D49 2.70680 -0.00022 0.00000 0.01004 0.01011 2.71691 D50 -1.12932 -0.00039 0.00000 -0.01840 -0.01831 -1.14762 D51 3.04809 -0.00029 0.00000 -0.01869 -0.01860 3.02948 D52 1.03543 -0.00033 0.00000 -0.01787 -0.01781 1.01763 D53 0.59648 0.00033 0.00000 -0.02872 -0.02874 0.56775 D54 -1.50930 0.00043 0.00000 -0.02901 -0.02903 -1.53833 D55 2.76123 0.00039 0.00000 -0.02819 -0.02824 2.73300 D56 -2.97485 0.00059 0.00000 0.01311 0.01309 -2.96176 D57 1.20255 0.00069 0.00000 0.01282 0.01280 1.21535 D58 -0.81010 0.00065 0.00000 0.01364 0.01359 -0.79651 D59 -1.19961 0.00038 0.00000 -0.00498 -0.00495 -1.20456 D60 1.79937 -0.00012 0.00000 -0.01664 -0.01663 1.78274 D61 -2.91696 -0.00050 0.00000 -0.01843 -0.01841 -2.93537 D62 0.08202 -0.00099 0.00000 -0.03009 -0.03009 0.05193 D63 0.57227 0.00046 0.00000 0.01862 0.01856 0.59083 D64 -2.71194 -0.00003 0.00000 0.00696 0.00689 -2.70505 D65 -3.00567 0.00052 0.00000 -0.02386 -0.02395 -3.02962 D66 -0.99508 0.00049 0.00000 -0.02276 -0.02283 -1.01790 D67 1.16631 0.00029 0.00000 -0.01874 -0.01884 1.14747 D68 1.58971 -0.00077 0.00000 -0.04400 -0.04395 1.54575 D69 -2.68289 -0.00080 0.00000 -0.04290 -0.04283 -2.72571 D70 -0.52150 -0.00101 0.00000 -0.03888 -0.03884 -0.56034 D71 -1.22213 0.00046 0.00000 -0.00858 -0.00860 -1.23073 D72 0.78846 0.00043 0.00000 -0.00748 -0.00747 0.78099 D73 2.94985 0.00023 0.00000 -0.00346 -0.00349 2.94636 D74 0.00283 -0.00034 0.00000 -0.00474 -0.00477 -0.00194 D75 -2.99618 0.00017 0.00000 0.00673 0.00670 -2.98948 D76 2.98013 -0.00029 0.00000 -0.00625 -0.00628 2.97385 D77 -0.01888 0.00022 0.00000 0.00522 0.00519 -0.01369 D78 -0.04812 -0.00010 0.00000 0.04472 0.04472 -0.00340 D79 2.03232 0.00020 0.00000 0.04747 0.04746 2.07978 D80 -2.22205 0.00022 0.00000 0.04674 0.04676 -2.17529 D81 -2.14744 -0.00004 0.00000 0.05189 0.05189 -2.09554 D82 -0.06700 0.00026 0.00000 0.05464 0.05464 -0.01236 D83 1.96181 0.00028 0.00000 0.05391 0.05394 2.01575 D84 2.10906 0.00021 0.00000 0.05066 0.05063 2.15969 D85 -2.09370 0.00051 0.00000 0.05341 0.05338 -2.04032 D86 -0.06488 0.00053 0.00000 0.05268 0.05268 -0.01220 Item Value Threshold Converged? Maximum Force 0.005683 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.084997 0.001800 NO RMS Displacement 0.020754 0.001200 NO Predicted change in Energy=-5.952948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.406245 8.831984 -1.890841 2 6 0 -8.823239 10.175667 -1.986963 3 8 0 -9.340473 9.437200 0.190860 4 1 0 -9.163055 10.682373 -2.893925 5 1 0 -8.374141 8.104999 -2.706250 6 6 0 -9.401393 10.544682 -0.662714 7 6 0 -8.721184 8.377509 -0.508520 8 8 0 -9.887273 11.562493 -0.195093 9 8 0 -8.570148 7.339701 0.114161 10 6 0 -6.225779 8.834318 -1.821179 11 6 0 -7.057667 11.425492 -1.914670 12 6 0 -6.123901 9.516170 -3.025079 13 6 0 -6.545924 10.841420 -3.080669 14 1 0 -7.579759 12.395463 -1.943381 15 1 0 -6.069909 7.744264 -1.790352 16 6 0 -6.498711 11.023381 -0.594837 17 1 0 -5.623334 11.697789 -0.377972 18 1 0 -7.253222 11.216392 0.215845 19 6 0 -6.031067 9.574997 -0.543182 20 1 0 -4.928269 9.549240 -0.314524 21 1 0 -6.541508 9.040197 0.303416 22 1 0 -5.865620 8.975943 -3.947802 23 1 0 -6.613045 11.365239 -4.045383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410180 0.000000 3 O 2.360625 2.357069 0.000000 4 H 2.236711 1.093072 3.331341 0.000000 5 H 1.092899 2.237571 3.331936 2.701937 0.000000 6 C 2.330655 1.491332 1.399577 2.248126 3.344150 7 C 1.488807 2.330146 1.412656 3.346312 2.241588 8 O 3.539024 2.503249 2.228188 2.929641 4.533182 9 O 2.504757 3.538570 2.235796 4.535811 2.928962 10 C 2.181580 2.928054 3.756739 3.632311 2.435306 11 C 2.923272 2.164378 3.687515 2.437996 3.658603 12 C 2.638883 2.966319 4.549158 3.257865 2.675189 13 C 2.985685 2.612581 4.525952 2.628600 3.312184 14 H 3.658446 2.544728 4.050484 2.518936 4.429571 15 H 2.579089 3.678478 4.181845 4.406576 2.505691 16 C 3.181279 2.839025 3.347970 3.535650 4.061066 17 H 4.271558 3.891670 4.387591 4.459900 5.088807 18 H 3.384228 2.898349 2.742766 3.688267 4.413147 19 C 2.830146 3.200239 3.392636 4.069597 3.511375 20 H 3.885299 4.284886 4.442467 5.086326 4.436239 21 H 2.887103 3.426576 2.829220 4.448847 3.645713 22 H 3.272092 3.745896 5.423642 3.859486 2.931327 23 H 3.778227 3.246095 5.394622 2.880054 3.940039 6 7 8 9 10 6 C 0.000000 7 C 2.276642 0.000000 8 O 1.220937 3.406189 0.000000 9 O 3.400942 1.219668 4.434234 0.000000 10 C 3.788392 2.856360 4.847023 3.387549 0.000000 11 C 2.799335 3.746298 3.313968 4.805980 2.723043 12 C 4.169001 3.791503 5.134124 4.536075 1.387328 13 C 3.753434 4.173555 4.473378 5.154266 2.391081 14 H 2.895489 4.416518 3.012469 5.547530 3.811818 15 H 4.495854 3.012200 5.629920 3.168918 1.101573 16 C 2.942673 3.456512 3.454387 4.285211 2.523966 17 H 3.960362 4.542904 4.270003 5.283828 3.262707 18 H 2.416134 3.277022 2.688286 4.095531 3.298392 19 C 3.509085 2.944810 4.352199 3.446097 1.489897 20 H 4.595757 3.974517 5.353426 4.281252 2.112972 21 H 3.372807 2.418550 4.219553 2.653844 2.157770 22 H 5.074884 4.510103 6.078384 5.146971 2.161550 23 H 4.459894 5.087256 5.058083 6.110403 3.391552 11 12 13 14 15 11 C 0.000000 12 C 2.398007 0.000000 13 C 1.400919 1.391934 0.000000 14 H 1.101930 3.402929 2.185701 0.000000 15 H 3.813471 2.160351 3.388788 4.892517 0.000000 16 C 1.488652 2.884137 2.492931 2.206773 3.516495 17 H 2.119646 3.466584 2.981462 2.600933 4.221920 18 H 2.149665 3.830106 3.392327 2.481752 4.180997 19 C 2.521749 2.484329 2.882316 3.509136 2.215519 20 H 3.258086 2.962724 3.455155 4.217175 2.596025 21 H 3.297872 3.388189 3.833596 4.169397 2.507132 22 H 3.399249 1.099987 2.166734 4.318460 2.492661 23 H 2.177442 2.167796 1.099802 2.532648 4.300189 16 17 18 19 20 16 C 0.000000 17 H 1.126118 0.000000 18 H 1.124164 1.800249 0.000000 19 C 1.522884 2.167899 2.182651 0.000000 20 H 2.172085 2.259072 2.909655 1.126548 0.000000 21 H 2.177546 2.893117 2.291294 1.123962 1.800976 22 H 3.979345 4.495646 4.927577 3.460878 3.795788 23 H 3.469324 3.813137 4.311617 3.976062 4.478351 21 22 23 21 H 0.000000 22 H 4.305091 0.000000 23 H 4.931834 2.505374 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 0.287380 0.704937 -1.106275 2 6 0 0.293723 -0.705215 -1.100170 3 8 0 2.093148 0.007858 0.244959 4 1 0 -0.053060 -1.355401 -1.907515 5 1 0 -0.054625 1.346495 -1.922279 6 6 0 1.432796 -1.128670 -0.235722 7 6 0 1.415983 1.147901 -0.242223 8 8 0 1.880316 -2.206746 0.122279 9 8 0 1.859164 2.227426 0.112466 10 6 0 -1.412702 1.349816 0.099189 11 6 0 -1.326129 -1.370886 0.171639 12 6 0 -2.315939 0.640734 -0.679300 13 6 0 -2.278825 -0.750326 -0.646804 14 1 0 -1.122100 -2.450904 0.093001 15 1 0 -1.299144 2.436588 -0.040430 16 6 0 -0.940663 -0.725181 1.456382 17 1 0 -1.651989 -1.093935 2.247695 18 1 0 0.082816 -1.071001 1.767259 19 6 0 -0.991508 0.796339 1.416782 20 1 0 -1.735984 1.162525 2.178867 21 1 0 0.004839 1.218493 1.720701 22 1 0 -2.937087 1.162967 -1.421876 23 1 0 -2.879395 -1.340824 -1.354046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200040 0.8840016 0.6772067 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7548794153 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499543573499E-01 A.U. after 15 cycles Convg = 0.2938D-08 -V/T = 0.9997 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 -0.000289718 -0.000826856 0.000324778 2 6 -0.001155481 0.000233607 0.001745398 3 8 0.002052251 -0.005836319 0.005082284 4 1 0.000744193 -0.000245630 0.000092728 5 1 0.000990389 0.000817389 -0.000275414 6 6 -0.000358919 0.004250974 -0.005132335 7 6 -0.000716039 0.001252856 -0.001501251 8 8 -0.000851139 0.000904166 0.000037496 9 8 -0.000313087 -0.000573002 0.000572772 10 6 -0.002085205 -0.001325367 0.006285727 11 6 0.001457552 -0.005588831 -0.006124943 12 6 0.002199096 -0.001285990 -0.007221409 13 6 -0.002501260 0.009371026 0.004061097 14 1 0.001043229 0.000162458 -0.000792984 15 1 -0.000407713 -0.000291999 0.001593521 16 6 0.000337667 -0.000264231 0.000530497 17 1 -0.000097277 0.000265888 -0.000179165 18 1 0.000221379 -0.000361464 0.000393033 19 6 0.000329212 -0.000846350 0.000940629 20 1 -0.000127788 0.000363455 0.000390707 21 1 0.000095133 -0.000372096 -0.000251890 22 1 0.000057234 0.000339481 -0.000750107 23 1 -0.000623711 -0.000143163 0.000178834 ------------------------------------------------------------------- Cartesian Forces: Max 0.009371026 RMS 0.002459581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007584725 RMS 0.001114204 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 Eigenvalues --- -0.08110 -0.01034 0.00187 0.00548 0.00826 Eigenvalues --- 0.00912 0.01488 0.01522 0.01823 0.01854 Eigenvalues --- 0.02412 0.02485 0.02670 0.03045 0.03193 Eigenvalues --- 0.03418 0.03525 0.03647 0.03665 0.03777 Eigenvalues --- 0.03975 0.04254 0.04828 0.05270 0.06040 Eigenvalues --- 0.06618 0.07010 0.07439 0.07523 0.08525 Eigenvalues --- 0.08729 0.08863 0.09124 0.09706 0.10387 Eigenvalues --- 0.12039 0.12547 0.14390 0.16399 0.19701 Eigenvalues --- 0.22140 0.26896 0.27516 0.29163 0.29821 Eigenvalues --- 0.30682 0.32234 0.32307 0.32337 0.32488 Eigenvalues --- 0.34000 0.35015 0.37297 0.37360 0.37590 Eigenvalues --- 0.37933 0.39663 0.40706 0.41244 0.46585 Eigenvalues --- 0.58072 0.92520 0.940381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R11 1 0.50516 0.42751 0.18786 0.18744 0.17727 R8 D3 A5 D12 D49 1 0.16620 0.16073 -0.14566 -0.14435 0.13818 RFO step: Lambda0=1.217302148D-05 Lambda=-1.04204681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02050670 RMS(Int)= 0.00029817 Iteration 2 RMS(Cart)= 0.00034420 RMS(Int)= 0.00011015 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66485 0.00041 0.00000 0.00667 0.00676 2.67161 R2 2.06528 -0.00020 0.00000 -0.00206 -0.00205 2.06323 R3 2.81344 0.00002 0.00000 -0.00490 -0.00499 2.80845 R4 4.12259 -0.00059 0.00000 0.03309 0.03301 4.15560 R5 2.06561 -0.00035 0.00000 0.00205 0.00201 2.06762 R6 2.81821 -0.00052 0.00000 -0.00136 -0.00124 2.81697 R7 4.09008 0.00066 0.00000 -0.06838 -0.06834 4.02175 R8 2.64482 0.00636 0.00000 0.02688 0.02689 2.67171 R9 2.66953 -0.00094 0.00000 -0.00568 -0.00579 2.66374 R10 4.60714 -0.00016 0.00000 -0.02556 -0.02548 4.58166 R11 4.60206 -0.00024 0.00000 -0.01896 -0.01899 4.58307 R12 2.30724 0.00111 0.00000 -0.00152 -0.00152 2.30572 R13 2.30484 0.00074 0.00000 0.00183 0.00183 2.30667 R14 2.62167 0.00758 0.00000 0.03149 0.03139 2.65306 R15 2.08167 0.00028 0.00000 -0.00174 -0.00174 2.07993 R16 2.81550 -0.00044 0.00000 -0.00504 -0.00507 2.81043 R17 2.64735 -0.00598 0.00000 -0.02602 -0.02592 2.62144 R18 2.08235 -0.00033 0.00000 0.00256 0.00256 2.08491 R19 2.81315 0.00185 0.00000 0.00881 0.00882 2.82197 R20 2.63037 0.00367 0.00000 0.00533 0.00533 2.63571 R21 2.07867 0.00048 0.00000 0.00024 0.00024 2.07892 R22 2.07832 -0.00019 0.00000 -0.00037 -0.00037 2.07795 R23 2.12805 0.00005 0.00000 -0.00030 -0.00030 2.12775 R24 2.12436 0.00007 0.00000 0.00000 0.00000 2.12436 R25 2.87783 -0.00008 0.00000 -0.00054 -0.00056 2.87728 R26 2.12887 -0.00005 0.00000 -0.00061 -0.00061 2.12826 R27 2.12398 -0.00006 0.00000 0.00096 0.00096 2.12494 A1 2.20390 -0.00042 0.00000 0.00920 0.00888 2.21278 A2 1.86670 0.00064 0.00000 0.00196 0.00185 1.86855 A3 1.87204 0.00019 0.00000 -0.00862 -0.00873 1.86331 A4 2.08966 -0.00009 0.00000 0.00514 0.00500 2.09466 A5 1.56597 0.00020 0.00000 -0.02574 -0.02559 1.54039 A6 1.75393 -0.00076 0.00000 0.00603 0.00611 1.76004 A7 2.20209 0.00005 0.00000 -0.01351 -0.01380 2.18828 A8 1.86490 0.00010 0.00000 0.00066 0.00036 1.86526 A9 1.88255 -0.00019 0.00000 0.00767 0.00769 1.89024 A10 2.09619 -0.00009 0.00000 -0.00956 -0.01000 2.08618 A11 1.58442 -0.00032 0.00000 0.01888 0.01897 1.60340 A12 1.71500 0.00046 0.00000 0.01616 0.01617 1.73117 A13 1.88675 -0.00135 0.00000 -0.00323 -0.00358 1.88317 A14 1.90591 -0.00040 0.00000 -0.00502 -0.00505 1.90086 A15 2.34710 -0.00011 0.00000 0.00298 0.00298 2.35007 A16 2.03017 0.00050 0.00000 0.00202 0.00202 2.03219 A17 1.90014 0.00102 0.00000 0.00437 0.00402 1.90416 A18 2.35685 -0.00010 0.00000 0.00021 0.00037 2.35722 A19 2.02620 -0.00091 0.00000 -0.00455 -0.00440 2.02180 A20 1.61703 -0.00009 0.00000 -0.00063 -0.00067 1.61636 A21 1.71253 -0.00021 0.00000 0.01887 0.01904 1.73157 A22 1.73001 0.00024 0.00000 -0.02360 -0.02364 1.70637 A23 2.09467 0.00054 0.00000 -0.01138 -0.01139 2.08328 A24 2.08338 0.00017 0.00000 0.00371 0.00359 2.08697 A25 2.03693 -0.00068 0.00000 0.00949 0.00963 2.04657 A26 1.60023 0.00150 0.00000 0.01819 0.01821 1.61844 A27 1.69203 0.00016 0.00000 0.00248 0.00254 1.69457 A28 1.75171 -0.00124 0.00000 0.00711 0.00696 1.75867 A29 2.11575 -0.00179 0.00000 -0.00409 -0.00427 2.11148 A30 2.08076 0.00152 0.00000 0.00590 0.00568 2.08644 A31 2.02503 0.00008 0.00000 -0.01210 -0.01212 2.01290 A32 2.07183 -0.00200 0.00000 0.00211 0.00201 2.07384 A33 2.09879 0.00168 0.00000 -0.00199 -0.00196 2.09683 A34 2.10050 0.00030 0.00000 0.00148 0.00151 2.10202 A35 2.06515 0.00023 0.00000 -0.00848 -0.00846 2.05668 A36 2.10506 -0.00037 0.00000 0.00602 0.00587 2.11093 A37 2.10250 0.00010 0.00000 0.00590 0.00577 2.10827 A38 1.87637 -0.00062 0.00000 -0.00274 -0.00271 1.87367 A39 1.91875 0.00021 0.00000 -0.00241 -0.00234 1.91641 A40 1.98480 0.00094 0.00000 0.00397 0.00380 1.98860 A41 1.85462 0.00013 0.00000 0.00302 0.00299 1.85762 A42 1.90112 0.00013 0.00000 0.00080 0.00093 1.90204 A43 1.92297 -0.00083 0.00000 -0.00263 -0.00265 1.92032 A44 1.98623 -0.00102 0.00000 -0.00701 -0.00721 1.97903 A45 1.86572 0.00080 0.00000 0.00760 0.00768 1.87340 A46 1.92858 -0.00012 0.00000 -0.00016 -0.00014 1.92845 A47 1.90629 -0.00013 0.00000 0.00564 0.00579 1.91207 A48 1.91626 0.00073 0.00000 -0.00186 -0.00189 1.91437 A49 1.85543 -0.00021 0.00000 -0.00367 -0.00369 1.85174 D1 -0.01241 0.00017 0.00000 0.05758 0.05759 0.04518 D2 2.61483 0.00025 0.00000 0.01135 0.01157 2.62639 D3 -1.83934 0.00073 0.00000 0.03283 0.03306 -1.80629 D4 -2.63190 -0.00012 0.00000 0.02471 0.02459 -2.60732 D5 -0.00467 -0.00004 0.00000 -0.02152 -0.02143 -0.02610 D6 1.82435 0.00045 0.00000 -0.00004 0.00005 1.82440 D7 1.78200 0.00039 0.00000 0.02067 0.02056 1.80256 D8 -1.87395 0.00047 0.00000 -0.02556 -0.02546 -1.89941 D9 -0.04493 0.00096 0.00000 -0.00408 -0.00397 -0.04890 D10 0.01930 -0.00025 0.00000 0.04223 0.04236 0.06165 D11 -3.12668 -0.00005 0.00000 0.05217 0.05222 -3.07446 D12 -2.64093 -0.00038 0.00000 0.01039 0.01056 -2.63038 D13 0.49628 -0.00018 0.00000 0.02033 0.02042 0.51670 D14 1.97118 -0.00014 0.00000 0.03586 0.03587 2.00704 D15 -1.17480 0.00006 0.00000 0.04580 0.04573 -1.12907 D16 -0.99496 0.00010 0.00000 0.01607 0.01598 -0.97898 D17 -3.10379 -0.00041 0.00000 0.02518 0.02503 -3.07877 D18 1.10484 0.00029 0.00000 0.01626 0.01621 1.12104 D19 1.24211 -0.00023 0.00000 0.01382 0.01397 1.25608 D20 -0.86672 -0.00073 0.00000 0.02293 0.02302 -0.84371 D21 -2.94128 -0.00003 0.00000 0.01401 0.01419 -2.92708 D22 -2.94271 -0.00036 0.00000 0.01425 0.01431 -2.92840 D23 1.23164 -0.00086 0.00000 0.02335 0.02336 1.25500 D24 -0.84291 -0.00016 0.00000 0.01444 0.01454 -0.82837 D25 -0.01157 0.00037 0.00000 -0.00583 -0.00583 -0.01741 D26 3.12555 0.00014 0.00000 -0.01398 -0.01402 3.11153 D27 2.65307 0.00049 0.00000 -0.05034 -0.05024 2.60284 D28 -0.49299 0.00026 0.00000 -0.05850 -0.05842 -0.55141 D29 -1.95905 0.00037 0.00000 -0.02049 -0.02056 -1.97960 D30 1.17808 0.00014 0.00000 -0.02864 -0.02874 1.14933 D31 1.06905 0.00145 0.00000 0.01670 0.01677 1.08582 D32 -3.08941 -0.00011 0.00000 0.01577 0.01581 -3.07360 D33 -1.02748 -0.00027 0.00000 0.00550 0.00550 -1.02197 D34 -1.17627 0.00159 0.00000 0.02128 0.02134 -1.15493 D35 0.94845 0.00003 0.00000 0.02034 0.02038 0.96883 D36 3.01039 -0.00014 0.00000 0.01007 0.01007 3.02046 D37 3.00229 0.00170 0.00000 0.02601 0.02600 3.02828 D38 -1.15618 0.00014 0.00000 0.02508 0.02504 -1.13114 D39 0.90576 -0.00003 0.00000 0.01480 0.01473 0.92049 D40 0.02372 -0.00055 0.00000 0.03235 0.03226 0.05598 D41 -3.11432 -0.00036 0.00000 0.03883 0.03876 -3.07555 D42 -0.02660 0.00052 0.00000 -0.04586 -0.04584 -0.07244 D43 3.11844 0.00036 0.00000 -0.05369 -0.05359 3.06485 D44 1.19017 0.00007 0.00000 -0.02293 -0.02292 1.16725 D45 -1.78579 0.00020 0.00000 -0.03398 -0.03403 -1.81982 D46 2.95217 -0.00014 0.00000 -0.00312 -0.00304 2.94913 D47 -0.02379 0.00000 0.00000 -0.01418 -0.01415 -0.03794 D48 -0.59031 -0.00019 0.00000 0.00418 0.00431 -0.58600 D49 2.71691 -0.00006 0.00000 -0.00687 -0.00680 2.71012 D50 -1.14762 -0.00024 0.00000 -0.02199 -0.02180 -1.16943 D51 3.02948 0.00000 0.00000 -0.03002 -0.02992 2.99956 D52 1.01763 -0.00013 0.00000 -0.02983 -0.02976 0.98787 D53 0.56775 -0.00015 0.00000 -0.03580 -0.03574 0.53201 D54 -1.53833 0.00008 0.00000 -0.04383 -0.04386 -1.58219 D55 2.73300 -0.00005 0.00000 -0.04363 -0.04370 2.68930 D56 -2.96176 0.00006 0.00000 -0.03339 -0.03325 -2.99500 D57 1.21535 0.00030 0.00000 -0.04142 -0.04136 1.17399 D58 -0.79651 0.00017 0.00000 -0.04123 -0.04120 -0.83771 D59 -1.20456 0.00045 0.00000 -0.01452 -0.01467 -1.21924 D60 1.78274 0.00018 0.00000 0.01115 0.01110 1.79384 D61 -2.93537 -0.00043 0.00000 -0.02817 -0.02832 -2.96369 D62 0.05193 -0.00071 0.00000 -0.00250 -0.00255 0.04938 D63 0.59083 0.00012 0.00000 0.00519 0.00510 0.59593 D64 -2.70505 -0.00015 0.00000 0.03086 0.03087 -2.67418 D65 -3.02962 0.00071 0.00000 -0.00925 -0.00924 -3.03886 D66 -1.01790 0.00063 0.00000 -0.00843 -0.00839 -1.02629 D67 1.14747 0.00039 0.00000 -0.01083 -0.01090 1.13657 D68 1.54575 -0.00072 0.00000 -0.03637 -0.03644 1.50931 D69 -2.72571 -0.00079 0.00000 -0.03555 -0.03559 -2.76131 D70 -0.56034 -0.00104 0.00000 -0.03795 -0.03810 -0.59844 D71 -1.23073 0.00024 0.00000 -0.00617 -0.00626 -1.23698 D72 0.78099 0.00016 0.00000 -0.00535 -0.00541 0.77558 D73 2.94636 -0.00008 0.00000 -0.00776 -0.00792 2.93844 D74 -0.00194 -0.00012 0.00000 0.00824 0.00824 0.00630 D75 -2.98948 0.00019 0.00000 -0.01741 -0.01750 -3.00698 D76 2.97385 -0.00012 0.00000 0.01897 0.01904 2.99289 D77 -0.01369 0.00019 0.00000 -0.00668 -0.00670 -0.02039 D78 -0.00340 -0.00034 0.00000 0.04137 0.04135 0.03795 D79 2.07978 -0.00007 0.00000 0.05045 0.05048 2.13026 D80 -2.17529 0.00001 0.00000 0.04822 0.04827 -2.12702 D81 -2.09554 -0.00025 0.00000 0.04172 0.04167 -2.05387 D82 -0.01236 0.00002 0.00000 0.05079 0.05079 0.03843 D83 2.01575 0.00010 0.00000 0.04856 0.04858 2.06433 D84 2.15969 -0.00001 0.00000 0.03909 0.03902 2.19871 D85 -2.04032 0.00025 0.00000 0.04817 0.04814 -1.99218 D86 -0.01220 0.00033 0.00000 0.04594 0.04593 0.03373 Item Value Threshold Converged? Maximum Force 0.007585 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.076746 0.001800 NO RMS Displacement 0.020549 0.001200 NO Predicted change in Energy=-9.661379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409715 8.832716 -1.877674 2 6 0 -8.812823 10.183918 -1.979950 3 8 0 -9.377723 9.432372 0.188724 4 1 0 -9.169096 10.671383 -2.892409 5 1 0 -8.358257 8.102708 -2.687921 6 6 0 -9.409494 10.558020 -0.666123 7 6 0 -8.723305 8.387648 -0.494826 8 8 0 -9.882445 11.581360 -0.199412 9 8 0 -8.540821 7.364865 0.145930 10 6 0 -6.211303 8.829095 -1.824886 11 6 0 -7.071978 11.406842 -1.923157 12 6 0 -6.117066 9.529963 -3.037714 13 6 0 -6.562557 10.850723 -3.087442 14 1 0 -7.589405 12.381151 -1.938312 15 1 0 -6.037095 7.742366 -1.814606 16 6 0 -6.495347 11.010104 -0.604027 17 1 0 -5.611769 11.680082 -0.408587 18 1 0 -7.238241 11.216741 0.213991 19 6 0 -6.039879 9.558634 -0.540285 20 1 0 -4.946181 9.518093 -0.274649 21 1 0 -6.582120 9.027577 0.289403 22 1 0 -5.836306 9.001383 -3.960771 23 1 0 -6.621939 11.389170 -4.044354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413756 0.000000 3 O 2.359369 2.363700 0.000000 4 H 2.233169 1.094136 3.327469 0.000000 5 H 1.091814 2.244836 3.329024 2.701363 0.000000 6 C 2.333257 1.490674 1.413808 2.242096 3.349824 7 C 1.486166 2.332422 1.409592 3.341044 2.241454 8 O 3.541263 2.503448 2.241326 2.930727 4.540578 9 O 2.503347 3.541244 2.230879 4.534236 2.934017 10 C 2.199049 2.937260 3.800629 3.644471 2.425258 11 C 2.901334 2.128217 3.697976 2.424511 3.627213 12 C 2.662346 2.968775 4.588170 3.261723 2.679990 13 C 2.991302 2.595161 4.546442 2.619970 3.306923 14 H 3.642523 2.515216 4.051870 2.515756 4.411135 15 H 2.611928 3.700430 4.246086 4.421564 2.506056 16 C 3.166702 2.818943 3.380204 3.535584 4.033112 17 H 4.253730 3.867096 4.426216 4.454371 5.053332 18 H 3.380975 2.891264 2.786035 3.698018 4.401446 19 C 2.816326 3.186351 3.418859 4.069729 3.479502 20 H 3.877564 4.278118 4.456526 5.100564 4.412421 21 H 2.841530 3.385723 2.826551 4.417971 3.588105 22 H 3.315143 3.765859 5.472265 3.877858 2.964455 23 H 3.798172 3.242587 5.416858 2.886209 3.956709 6 7 8 9 10 6 C 0.000000 7 C 2.282698 0.000000 8 O 1.220134 3.410377 0.000000 9 O 3.407383 1.220637 4.438248 0.000000 10 C 3.815801 2.876471 4.867691 3.384485 0.000000 11 C 2.786506 3.725928 3.301587 4.772442 2.719411 12 C 4.185860 3.816234 5.142205 4.549486 1.403940 13 C 3.748801 4.178184 4.460516 5.149702 2.409233 14 H 2.873151 4.395161 2.986883 5.514742 3.811709 15 H 4.540924 3.061687 5.668637 3.202320 1.100652 16 C 2.949659 3.442818 3.458682 4.246665 2.515546 17 H 3.968383 4.530917 4.276935 5.244801 3.239362 18 H 2.433692 3.272858 2.701049 4.066730 3.303403 19 C 3.516947 2.928148 4.355793 3.396797 1.487217 20 H 4.599550 3.948803 5.350648 4.211261 2.116244 21 H 3.354001 2.368374 4.201535 2.573267 2.155717 22 H 5.103478 4.552384 6.097159 5.182430 2.175387 23 H 4.457995 5.101375 5.044940 6.118466 3.413011 11 12 13 14 15 11 C 0.000000 12 C 2.382597 0.000000 13 C 1.387205 1.394755 0.000000 14 H 1.103285 3.392011 2.171895 0.000000 15 H 3.809351 2.167462 3.399721 4.893189 0.000000 16 C 1.493321 2.873455 2.489431 2.203871 3.514770 17 H 2.121508 3.433751 2.961098 2.596652 4.202785 18 H 2.152018 3.830905 3.389687 2.472159 4.198719 19 C 2.528525 2.498786 2.903566 3.510286 2.218724 20 H 3.286939 3.000940 3.507190 4.236922 2.591288 21 H 3.285770 3.396818 3.837620 4.150156 2.525010 22 H 3.385999 1.100117 2.170300 4.311210 2.496290 23 H 2.168485 2.173678 1.099606 2.520998 4.314279 16 17 18 19 20 16 C 0.000000 17 H 1.125956 0.000000 18 H 1.124164 1.802137 0.000000 19 C 1.522589 2.168216 2.180440 0.000000 20 H 2.175891 2.266085 2.894427 1.126224 0.000000 21 H 2.176272 2.909391 2.286618 1.124469 1.798627 22 H 3.966991 4.454645 4.929692 3.471555 3.827115 23 H 3.463462 3.784690 4.306166 3.996018 4.529876 21 22 23 21 H 0.000000 22 H 4.315194 0.000000 23 H 4.935601 2.515101 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 0.281654 0.689242 -1.113657 2 6 0 0.287327 -0.724013 -1.076468 3 8 0 2.122603 0.031500 0.207293 4 1 0 -0.043814 -1.380382 -1.886813 5 1 0 -0.084342 1.320394 -1.925908 6 6 0 1.444190 -1.129840 -0.228481 7 6 0 1.408236 1.152326 -0.262153 8 8 0 1.893761 -2.197490 0.154582 9 8 0 1.824299 2.239924 0.103872 10 6 0 -1.440543 1.348200 0.084521 11 6 0 -1.301183 -1.365737 0.186123 12 6 0 -2.343549 0.593446 -0.680968 13 6 0 -2.268194 -0.798368 -0.630773 14 1 0 -1.082715 -2.446250 0.141398 15 1 0 -1.366702 2.433539 -0.082874 16 6 0 -0.930186 -0.691317 1.465782 17 1 0 -1.650426 -1.047848 2.254400 18 1 0 0.091272 -1.028896 1.791984 19 6 0 -0.980590 0.829019 1.400085 20 1 0 -1.692938 1.216667 2.181538 21 1 0 0.027972 1.253020 1.659806 22 1 0 -2.995337 1.090168 -1.414927 23 1 0 -2.871248 -1.419620 -1.308641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219171 0.8832623 0.6752010 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6333665224 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.493854949936E-01 A.U. after 15 cycles Convg = 0.4000D-08 -V/T = 0.9997 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 0.005694772 0.000448067 0.000160361 2 6 -0.002147212 -0.001222554 0.000836698 3 8 0.002182987 0.005507621 -0.001028712 4 1 0.000753882 -0.000026197 -0.000072186 5 1 -0.000409153 0.000809865 -0.000715477 6 6 0.000392751 -0.004194375 0.001325975 7 6 -0.002452680 0.000294025 -0.000813119 8 8 -0.000801753 -0.001056901 0.000299851 9 8 -0.000652685 -0.001226426 -0.000134521 10 6 -0.004456401 0.007920358 -0.009979585 11 6 -0.006503094 0.003211079 0.011285564 12 6 0.000528302 -0.005700905 0.005068643 13 6 0.008066659 -0.005043859 -0.007597076 14 1 0.000775103 0.000428422 -0.000433461 15 1 -0.000818980 -0.000318249 0.001882536 16 6 0.000149297 0.000539945 -0.000159858 17 1 -0.000219063 0.000224707 -0.000131783 18 1 0.000240676 -0.000272918 0.000173042 19 6 0.000258345 0.000064336 0.000192872 20 1 -0.000011963 0.000738051 0.000027655 21 1 0.000871544 -0.000485829 0.000044456 22 1 -0.000434880 0.000228599 0.000245162 23 1 -0.001006453 -0.000866864 -0.000477033 ------------------------------------------------------------------- Cartesian Forces: Max 0.011285564 RMS 0.003153771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010298959 RMS 0.001292181 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 22 23 24 25 Eigenvalues --- -0.08212 -0.01534 0.00342 0.00482 0.00807 Eigenvalues --- 0.00921 0.01493 0.01561 0.01822 0.01868 Eigenvalues --- 0.02361 0.02507 0.02720 0.03113 0.03276 Eigenvalues --- 0.03419 0.03555 0.03647 0.03686 0.03778 Eigenvalues --- 0.04039 0.04253 0.04840 0.05286 0.06080 Eigenvalues --- 0.06639 0.07051 0.07441 0.07538 0.08546 Eigenvalues --- 0.08753 0.08934 0.09132 0.09709 0.10379 Eigenvalues --- 0.12057 0.12549 0.14400 0.16429 0.19771 Eigenvalues --- 0.22239 0.26903 0.27563 0.29188 0.30492 Eigenvalues --- 0.31431 0.32239 0.32336 0.32452 0.32518 Eigenvalues --- 0.34058 0.35667 0.37310 0.37371 0.37655 Eigenvalues --- 0.38010 0.39674 0.40895 0.41284 0.46695 Eigenvalues --- 0.58166 0.92532 0.940441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R8 1 0.47912 0.44482 0.19364 0.19323 0.16559 D12 R11 D28 D13 D7 1 -0.16455 0.16198 0.15260 -0.15105 -0.15047 RFO step: Lambda0=1.164198051D-04 Lambda=-1.53414898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02609198 RMS(Int)= 0.00035722 Iteration 2 RMS(Cart)= 0.00044139 RMS(Int)= 0.00008468 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67161 -0.00155 0.00000 -0.01719 -0.01716 2.65445 R2 2.06323 0.00045 0.00000 0.00093 0.00093 2.06416 R3 2.80845 0.00014 0.00000 0.00140 0.00142 2.80987 R4 4.15560 -0.00138 0.00000 0.03158 0.03147 4.18707 R5 2.06762 -0.00030 0.00000 -0.00056 -0.00060 2.06702 R6 2.81697 -0.00036 0.00000 0.00044 0.00044 2.81741 R7 4.02175 -0.00031 0.00000 0.03390 0.03395 4.05569 R8 2.67171 -0.00475 0.00000 -0.01595 -0.01599 2.65572 R9 2.66374 0.00027 0.00000 -0.00047 -0.00050 2.66325 R10 4.58166 0.00021 0.00000 0.01418 0.01425 4.59591 R11 4.58307 -0.00114 0.00000 0.05079 0.05078 4.63386 R12 2.30572 -0.00046 0.00000 0.00032 0.00032 2.30604 R13 2.30667 0.00086 0.00000 0.00038 0.00038 2.30705 R14 2.65306 -0.00746 0.00000 -0.03596 -0.03602 2.61705 R15 2.07993 0.00020 0.00000 0.00261 0.00261 2.08254 R16 2.81043 0.00133 0.00000 0.00363 0.00357 2.81401 R17 2.62144 0.01030 0.00000 0.03232 0.03240 2.65384 R18 2.08491 0.00002 0.00000 -0.00297 -0.00297 2.08194 R19 2.82197 -0.00143 0.00000 -0.00753 -0.00747 2.81450 R20 2.63571 -0.00167 0.00000 0.00030 0.00032 2.63602 R21 2.07892 -0.00043 0.00000 0.00032 0.00032 2.07924 R22 2.07795 0.00005 0.00000 -0.00078 -0.00078 2.07717 R23 2.12775 -0.00006 0.00000 0.00029 0.00029 2.12804 R24 2.12436 -0.00008 0.00000 -0.00018 -0.00018 2.12418 R25 2.87728 -0.00061 0.00000 -0.00034 -0.00033 2.87694 R26 2.12826 -0.00003 0.00000 -0.00043 -0.00043 2.12783 R27 2.12494 -0.00016 0.00000 0.00019 0.00019 2.12513 A1 2.21278 0.00009 0.00000 -0.00296 -0.00290 2.20988 A2 1.86855 -0.00102 0.00000 0.00075 0.00069 1.86924 A3 1.86331 -0.00002 0.00000 -0.00508 -0.00526 1.85805 A4 2.09466 0.00038 0.00000 -0.00265 -0.00268 2.09198 A5 1.54039 -0.00006 0.00000 0.01187 0.01191 1.55230 A6 1.76004 0.00141 0.00000 0.00214 0.00223 1.76227 A7 2.18828 -0.00048 0.00000 -0.00280 -0.00273 2.18555 A8 1.86526 0.00024 0.00000 -0.00013 -0.00029 1.86497 A9 1.89024 -0.00005 0.00000 0.00657 0.00649 1.89672 A10 2.08618 0.00031 0.00000 -0.00295 -0.00293 2.08325 A11 1.60340 0.00035 0.00000 -0.00871 -0.00868 1.59472 A12 1.73117 -0.00047 0.00000 0.01442 0.01446 1.74563 A13 1.88317 -0.00006 0.00000 -0.00126 -0.00156 1.88161 A14 1.90086 0.00086 0.00000 0.00168 0.00151 1.90237 A15 2.35007 0.00061 0.00000 0.00294 0.00302 2.35309 A16 2.03219 -0.00147 0.00000 -0.00468 -0.00460 2.02760 A17 1.90416 0.00008 0.00000 -0.00369 -0.00387 1.90028 A18 2.35722 -0.00042 0.00000 -0.00085 -0.00084 2.35638 A19 2.02180 0.00033 0.00000 0.00445 0.00445 2.02625 A20 1.61636 0.00120 0.00000 -0.00705 -0.00701 1.60935 A21 1.73157 -0.00056 0.00000 0.00918 0.00917 1.74074 A22 1.70637 -0.00001 0.00000 -0.01042 -0.01043 1.69594 A23 2.08328 -0.00089 0.00000 0.00191 0.00196 2.08524 A24 2.08697 0.00171 0.00000 0.01893 0.01881 2.10578 A25 2.04657 -0.00104 0.00000 -0.01719 -0.01713 2.02944 A26 1.61844 -0.00117 0.00000 -0.01044 -0.01042 1.60802 A27 1.69457 0.00027 0.00000 -0.00454 -0.00454 1.69003 A28 1.75867 0.00130 0.00000 -0.00157 -0.00163 1.75704 A29 2.11148 0.00080 0.00000 0.00148 0.00143 2.11292 A30 2.08644 -0.00103 0.00000 -0.00722 -0.00737 2.07907 A31 2.01290 0.00010 0.00000 0.01234 0.01238 2.02528 A32 2.07384 0.00043 0.00000 -0.00164 -0.00184 2.07200 A33 2.09683 -0.00011 0.00000 0.00642 0.00653 2.10336 A34 2.10202 -0.00031 0.00000 -0.00416 -0.00408 2.09793 A35 2.05668 -0.00115 0.00000 0.00438 0.00432 2.06100 A36 2.11093 0.00102 0.00000 -0.00128 -0.00125 2.10968 A37 2.10827 0.00000 0.00000 -0.00308 -0.00305 2.10523 A38 1.87367 0.00041 0.00000 -0.00385 -0.00387 1.86980 A39 1.91641 0.00050 0.00000 0.00369 0.00382 1.92023 A40 1.98860 -0.00139 0.00000 -0.00277 -0.00295 1.98565 A41 1.85762 -0.00024 0.00000 0.00097 0.00095 1.85856 A42 1.90204 0.00047 0.00000 0.00289 0.00295 1.90500 A43 1.92032 0.00032 0.00000 -0.00075 -0.00072 1.91960 A44 1.97903 0.00080 0.00000 0.00442 0.00410 1.98313 A45 1.87340 -0.00023 0.00000 0.00373 0.00388 1.87729 A46 1.92845 -0.00011 0.00000 -0.00506 -0.00503 1.92341 A47 1.91207 -0.00011 0.00000 -0.00009 -0.00010 1.91197 A48 1.91437 -0.00040 0.00000 -0.00013 0.00005 1.91442 A49 1.85174 -0.00001 0.00000 -0.00327 -0.00331 1.84842 D1 0.04518 -0.00086 0.00000 0.00634 0.00632 0.05150 D2 2.62639 -0.00058 0.00000 -0.00484 -0.00488 2.62152 D3 -1.80629 -0.00103 0.00000 0.01410 0.01408 -1.79221 D4 -2.60732 0.00025 0.00000 0.01720 0.01712 -2.59019 D5 -0.02610 0.00053 0.00000 0.00601 0.00592 -0.02018 D6 1.82440 0.00009 0.00000 0.02496 0.02488 1.84928 D7 1.80256 -0.00091 0.00000 0.01660 0.01652 1.81908 D8 -1.89941 -0.00063 0.00000 0.00541 0.00531 -1.89410 D9 -0.04890 -0.00107 0.00000 0.02436 0.02427 -0.02463 D10 0.06165 -0.00116 0.00000 0.01815 0.01816 0.07981 D11 -3.07446 -0.00076 0.00000 0.03975 0.03981 -3.03464 D12 -2.63038 -0.00008 0.00000 0.02833 0.02825 -2.60213 D13 0.51670 0.00032 0.00000 0.04993 0.04990 0.56660 D14 2.00704 -0.00094 0.00000 0.01369 0.01352 2.02057 D15 -1.12907 -0.00054 0.00000 0.03529 0.03518 -1.09389 D16 -0.97898 -0.00194 0.00000 -0.03570 -0.03576 -1.01475 D17 -3.07877 -0.00121 0.00000 -0.03750 -0.03759 -3.11636 D18 1.12104 0.00001 0.00000 -0.01911 -0.01921 1.10183 D19 1.25608 -0.00187 0.00000 -0.03559 -0.03563 1.22045 D20 -0.84371 -0.00114 0.00000 -0.03740 -0.03745 -0.88116 D21 -2.92708 0.00009 0.00000 -0.01901 -0.01908 -2.94616 D22 -2.92840 -0.00138 0.00000 -0.03571 -0.03569 -2.96409 D23 1.25500 -0.00065 0.00000 -0.03751 -0.03752 1.21748 D24 -0.82837 0.00057 0.00000 -0.01913 -0.01914 -0.84752 D25 -0.01741 0.00021 0.00000 -0.02842 -0.02847 -0.04587 D26 3.11153 0.00021 0.00000 -0.03439 -0.03441 3.07712 D27 2.60284 0.00017 0.00000 -0.03884 -0.03888 2.56396 D28 -0.55141 0.00017 0.00000 -0.04481 -0.04483 -0.59624 D29 -1.97960 0.00037 0.00000 -0.04123 -0.04123 -2.02084 D30 1.14933 0.00037 0.00000 -0.04719 -0.04718 1.10215 D31 1.08582 -0.00116 0.00000 -0.03183 -0.03186 1.05396 D32 -3.07360 -0.00052 0.00000 -0.03277 -0.03274 -3.10634 D33 -1.02197 -0.00003 0.00000 -0.02151 -0.02145 -1.04343 D34 -1.15493 -0.00077 0.00000 -0.02686 -0.02692 -1.18185 D35 0.96883 -0.00013 0.00000 -0.02779 -0.02780 0.94103 D36 3.02046 0.00036 0.00000 -0.01654 -0.01652 3.00394 D37 3.02828 -0.00110 0.00000 -0.02396 -0.02398 3.00431 D38 -1.13114 -0.00046 0.00000 -0.02489 -0.02486 -1.15600 D39 0.92049 0.00003 0.00000 -0.01363 -0.01357 0.90692 D40 0.05598 -0.00092 0.00000 0.03982 0.03984 0.09582 D41 -3.07555 -0.00094 0.00000 0.04451 0.04448 -3.03107 D42 -0.07244 0.00125 0.00000 -0.03592 -0.03593 -0.10837 D43 3.06485 0.00094 0.00000 -0.05289 -0.05299 3.01186 D44 1.16725 0.00058 0.00000 0.01113 0.01091 1.17816 D45 -1.81982 0.00055 0.00000 0.00691 0.00676 -1.81306 D46 2.94913 0.00048 0.00000 0.01797 0.01777 2.96689 D47 -0.03794 0.00046 0.00000 0.01374 0.01362 -0.02432 D48 -0.58600 -0.00038 0.00000 0.02449 0.02450 -0.56150 D49 2.71012 -0.00040 0.00000 0.02026 0.02035 2.73047 D50 -1.16943 -0.00008 0.00000 -0.03046 -0.03039 -1.19982 D51 2.99956 -0.00029 0.00000 -0.03570 -0.03558 2.96399 D52 0.98787 -0.00010 0.00000 -0.03127 -0.03118 0.95668 D53 0.53201 0.00168 0.00000 -0.04085 -0.04103 0.49098 D54 -1.58219 0.00147 0.00000 -0.04608 -0.04621 -1.62840 D55 2.68930 0.00167 0.00000 -0.04165 -0.04182 2.64748 D56 -2.99500 0.00086 0.00000 -0.03045 -0.03059 -3.02559 D57 1.17399 0.00065 0.00000 -0.03568 -0.03577 1.13821 D58 -0.83771 0.00084 0.00000 -0.03125 -0.03138 -0.86909 D59 -1.21924 0.00036 0.00000 0.00106 0.00105 -1.21818 D60 1.79384 -0.00075 0.00000 0.00106 0.00101 1.79485 D61 -2.96369 0.00064 0.00000 0.01263 0.01261 -2.95108 D62 0.04938 -0.00048 0.00000 0.01262 0.01257 0.06195 D63 0.59593 0.00098 0.00000 -0.00837 -0.00830 0.58763 D64 -2.67418 -0.00013 0.00000 -0.00837 -0.00834 -2.68252 D65 -3.03886 -0.00051 0.00000 -0.02589 -0.02589 -3.06475 D66 -1.02629 -0.00031 0.00000 -0.02494 -0.02492 -1.05121 D67 1.13657 -0.00052 0.00000 -0.02509 -0.02506 1.11150 D68 1.50931 0.00038 0.00000 -0.01049 -0.01055 1.49877 D69 -2.76131 0.00058 0.00000 -0.00955 -0.00958 -2.77088 D70 -0.59844 0.00037 0.00000 -0.00970 -0.00972 -0.60817 D71 -1.23698 0.00052 0.00000 -0.02815 -0.02819 -1.26518 D72 0.77558 0.00072 0.00000 -0.02720 -0.02722 0.74836 D73 2.93844 0.00051 0.00000 -0.02736 -0.02737 2.91108 D74 0.00630 -0.00053 0.00000 0.00105 0.00104 0.00734 D75 -3.00698 0.00050 0.00000 0.00092 0.00094 -3.00604 D76 2.99289 -0.00049 0.00000 0.00625 0.00614 2.99903 D77 -0.02039 0.00055 0.00000 0.00612 0.00604 -0.01434 D78 0.03795 0.00025 0.00000 0.04191 0.04177 0.07972 D79 2.13026 0.00042 0.00000 0.04950 0.04937 2.17963 D80 -2.12702 0.00011 0.00000 0.04543 0.04535 -2.08168 D81 -2.05387 0.00030 0.00000 0.04656 0.04652 -2.00736 D82 0.03843 0.00046 0.00000 0.05415 0.05412 0.09255 D83 2.06433 0.00016 0.00000 0.05008 0.05010 2.11443 D84 2.19871 0.00014 0.00000 0.04415 0.04407 2.24278 D85 -1.99218 0.00030 0.00000 0.05173 0.05167 -1.94050 D86 0.03373 0.00000 0.00000 0.04766 0.04765 0.08138 Item Value Threshold Converged? Maximum Force 0.010299 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.102247 0.001800 NO RMS Displacement 0.026092 0.001200 NO Predicted change in Energy=-1.125583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.416163 8.839335 -1.888130 2 6 0 -8.814289 10.184197 -1.965242 3 8 0 -9.415536 9.392004 0.173186 4 1 0 -9.178687 10.683507 -2.867654 5 1 0 -8.371103 8.124873 -2.713147 6 6 0 -9.410215 10.535032 -0.644412 7 6 0 -8.737869 8.366142 -0.515714 8 8 0 -9.855072 11.555885 -0.145305 9 8 0 -8.529579 7.342114 0.115493 10 6 0 -6.201376 8.842960 -1.824562 11 6 0 -7.062145 11.422936 -1.925123 12 6 0 -6.114416 9.515338 -3.032139 13 6 0 -6.556808 10.836665 -3.096924 14 1 0 -7.585890 12.391754 -1.954461 15 1 0 -6.014028 7.757410 -1.793629 16 6 0 -6.479577 11.034159 -0.610710 17 1 0 -5.580754 11.690496 -0.439079 18 1 0 -7.205792 11.265237 0.215574 19 6 0 -6.053609 9.574465 -0.535956 20 1 0 -4.970985 9.512987 -0.232614 21 1 0 -6.631182 9.052327 0.275483 22 1 0 -5.838271 8.978355 -3.951935 23 1 0 -6.621517 11.358736 -4.062054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404672 0.000000 3 O 2.356526 2.358376 0.000000 4 H 2.223034 1.093821 3.312217 0.000000 5 H 1.092309 2.235305 3.320749 2.687503 0.000000 6 C 2.326019 1.490908 1.405349 2.240191 3.341898 7 C 1.486920 2.326434 1.409329 3.331084 2.240857 8 O 3.533772 2.505380 2.230921 2.937639 4.535176 9 O 2.503804 3.533829 2.233897 4.526081 2.939223 10 C 2.215702 2.940411 3.824038 3.652401 2.452131 11 C 2.917144 2.146180 3.750470 2.432050 3.634772 12 C 2.657776 2.979086 4.602902 3.283509 2.669791 13 C 2.984579 2.608187 4.577444 2.636337 3.285235 14 H 3.648758 2.526338 4.107673 2.507794 4.404365 15 H 2.636236 3.709475 4.255644 4.441919 2.556628 16 C 3.193653 2.829853 3.454130 3.535809 4.057346 17 H 4.274157 3.879930 4.512591 4.456133 5.066666 18 H 3.431555 2.917510 2.897200 3.706349 4.449409 19 C 2.819655 3.167962 3.440745 4.053751 3.494604 20 H 3.881210 4.268900 4.464677 5.100815 4.431784 21 H 2.812960 3.326850 2.806861 4.362321 3.580420 22 H 3.305169 3.775935 5.475815 3.904048 2.945889 23 H 3.780751 3.253369 5.441675 2.902006 3.916435 6 7 8 9 10 6 C 0.000000 7 C 2.274356 0.000000 8 O 1.220306 3.399971 0.000000 9 O 3.398191 1.220836 4.425021 0.000000 10 C 3.814776 2.893827 4.850708 3.381845 0.000000 11 C 2.818160 3.760116 3.314493 4.792763 2.721638 12 C 4.195630 3.812552 5.146858 4.523660 1.384881 13 C 3.774617 4.186067 4.484181 5.140363 2.391673 14 H 2.914070 4.427482 3.020084 5.538422 3.811521 15 H 4.535413 3.069679 5.647920 3.185154 1.102032 16 C 2.973029 3.496744 3.447139 4.284982 2.520355 17 H 4.005250 4.585257 4.286516 5.283137 3.226949 18 H 2.476339 3.359582 2.689498 4.141657 3.322414 19 C 3.493030 2.943757 4.304620 3.396793 1.489107 20 H 4.573939 3.947761 5.294843 4.182996 2.120637 21 H 3.281409 2.352652 4.103454 2.560143 2.153778 22 H 5.110943 4.537630 6.104816 5.144355 2.162381 23 H 4.487271 5.100106 5.082879 6.101298 3.392936 11 12 13 14 15 11 C 0.000000 12 C 2.400542 0.000000 13 C 1.404350 1.394924 0.000000 14 H 1.101716 3.405935 2.186900 0.000000 15 H 3.814698 2.152742 3.387477 4.896301 0.000000 16 C 1.489367 2.881575 2.495241 2.207410 3.514700 17 H 2.115286 3.426378 2.957338 2.609352 4.182308 18 H 2.151299 3.847192 3.402572 2.474382 4.214504 19 C 2.522652 2.497623 2.899123 3.506730 2.210203 20 H 3.299309 3.024034 3.531463 4.253209 2.570362 21 H 3.263155 3.379614 3.816088 4.127456 2.517720 22 H 3.403206 1.100287 2.168099 4.323814 2.485937 23 H 2.182830 2.171633 1.099191 2.537536 4.299342 16 17 18 19 20 16 C 0.000000 17 H 1.126108 0.000000 18 H 1.124068 1.802821 0.000000 19 C 1.522413 2.170383 2.179686 0.000000 20 H 2.175493 2.270681 2.874998 1.125998 0.000000 21 H 2.176231 2.928128 2.287080 1.124568 1.796281 22 H 3.975096 4.445468 4.946521 3.474281 3.856341 23 H 3.469477 3.784072 4.318358 3.992431 4.560225 21 22 23 21 H 0.000000 22 H 4.301772 0.000000 23 H 4.912621 2.508349 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 0.292456 0.697907 -1.104495 2 6 0 0.290665 -0.706567 -1.080992 3 8 0 2.150135 0.017638 0.175923 4 1 0 -0.035854 -1.350856 -1.902407 5 1 0 -0.067900 1.336430 -1.914169 6 6 0 1.446321 -1.126281 -0.237721 7 6 0 1.427586 1.147924 -0.256029 8 8 0 1.876422 -2.196379 0.161088 9 8 0 1.830847 2.228376 0.144526 10 6 0 -1.434445 1.348474 0.121846 11 6 0 -1.333678 -1.371104 0.154317 12 6 0 -2.329468 0.650840 -0.671968 13 6 0 -2.284199 -0.743340 -0.667035 14 1 0 -1.131478 -2.450594 0.067165 15 1 0 -1.344212 2.440704 0.006235 16 6 0 -0.968428 -0.740253 1.453099 17 1 0 -1.719832 -1.090812 2.215083 18 1 0 0.033385 -1.117556 1.795944 19 6 0 -0.966689 0.781731 1.417009 20 1 0 -1.642671 1.178534 2.225381 21 1 0 0.062192 1.165286 1.659792 22 1 0 -2.963990 1.181477 -1.397529 23 1 0 -2.889602 -1.325676 -1.375973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243901 0.8770190 0.6732883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3121311314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.488841910525E-01 A.U. after 15 cycles Convg = 0.3180D-08 -V/T = 0.9997 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 0.002411827 -0.005405467 -0.000517275 2 6 -0.006094433 0.002355129 -0.001445349 3 8 0.002923899 -0.000171170 0.004277980 4 1 0.001763895 0.001256073 -0.000346460 5 1 0.001569407 0.000772930 -0.000249420 6 6 0.000236472 0.002431166 -0.000471303 7 6 0.000546452 -0.002442711 -0.000364464 8 8 -0.001566084 0.000519520 -0.000512302 9 8 -0.002102665 -0.000450267 -0.000691648 10 6 -0.000839706 -0.002752157 0.005810423 11 6 0.002957608 -0.006792206 -0.009547798 12 6 0.001640526 0.001692178 -0.005698046 13 6 -0.001762334 0.009419965 0.008608634 14 1 0.001129511 0.000400804 -0.000736401 15 1 -0.001772127 -0.000561295 0.001758075 16 6 0.000077170 -0.000167863 0.000185513 17 1 -0.000004051 0.000086139 0.000229526 18 1 -0.000066846 -0.000221959 0.000010716 19 6 -0.000102703 -0.000057205 0.000032971 20 1 0.000090435 0.000738819 -0.000465897 21 1 0.000983793 -0.000344304 0.000287838 22 1 -0.000505058 0.000084386 -0.000353981 23 1 -0.001514988 -0.000390506 0.000198669 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547798 RMS 0.002800516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010120068 RMS 0.001264920 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- -0.08263 -0.00912 0.00342 0.00744 0.00782 Eigenvalues --- 0.00935 0.01497 0.01584 0.01827 0.01881 Eigenvalues --- 0.02370 0.02502 0.02718 0.03114 0.03272 Eigenvalues --- 0.03413 0.03553 0.03648 0.03697 0.03778 Eigenvalues --- 0.04035 0.04245 0.04831 0.05278 0.06080 Eigenvalues --- 0.06663 0.07057 0.07439 0.07537 0.08542 Eigenvalues --- 0.08741 0.08964 0.09120 0.09707 0.10404 Eigenvalues --- 0.12100 0.12528 0.14392 0.16389 0.19779 Eigenvalues --- 0.22234 0.26896 0.27562 0.29179 0.30590 Eigenvalues --- 0.31979 0.32242 0.32335 0.32488 0.32808 Eigenvalues --- 0.34131 0.36602 0.37351 0.37366 0.37742 Eigenvalues --- 0.38125 0.39681 0.41131 0.41579 0.46689 Eigenvalues --- 0.58192 0.92543 0.940491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R11 1 0.49024 0.44500 0.19411 0.19271 0.17559 R8 D3 D12 D49 D7 1 0.16350 0.15518 -0.15329 0.14243 -0.14108 RFO step: Lambda0=7.176655201D-06 Lambda=-9.12226721D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.02314649 RMS(Int)= 0.00036245 Iteration 2 RMS(Cart)= 0.00043796 RMS(Int)= 0.00008177 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65445 0.00453 0.00000 -0.00499 -0.00499 2.64945 R2 2.06416 -0.00017 0.00000 0.00102 0.00100 2.06517 R3 2.80987 0.00101 0.00000 0.00178 0.00179 2.81166 R4 4.18707 -0.00100 0.00000 -0.02681 -0.02686 4.16021 R5 2.06702 0.00031 0.00000 -0.00133 -0.00135 2.06567 R6 2.81741 0.00121 0.00000 -0.00417 -0.00415 2.81326 R7 4.05569 0.00122 0.00000 0.01844 0.01837 4.07406 R8 2.65572 0.00341 0.00000 0.00526 0.00523 2.66096 R9 2.66325 0.00203 0.00000 -0.00423 -0.00427 2.65897 R10 4.59591 -0.00009 0.00000 0.01054 0.01059 4.60650 R11 4.63386 -0.00019 0.00000 -0.02244 -0.02240 4.61146 R12 2.30604 0.00080 0.00000 0.00000 0.00000 2.30604 R13 2.30705 -0.00034 0.00000 0.00085 0.00085 2.30790 R14 2.61705 0.00652 0.00000 -0.00393 -0.00390 2.61314 R15 2.08254 0.00030 0.00000 0.00073 0.00073 2.08327 R16 2.81401 -0.00077 0.00000 0.00213 0.00210 2.81610 R17 2.65384 -0.01012 0.00000 0.01068 0.01073 2.66457 R18 2.08194 -0.00016 0.00000 -0.00085 -0.00085 2.08109 R19 2.81450 0.00131 0.00000 -0.00188 -0.00187 2.81262 R20 2.63602 0.00260 0.00000 -0.00184 -0.00175 2.63427 R21 2.07924 0.00013 0.00000 -0.00019 -0.00019 2.07905 R22 2.07717 -0.00027 0.00000 0.00012 0.00012 2.07729 R23 2.12804 0.00008 0.00000 -0.00024 -0.00024 2.12779 R24 2.12418 0.00001 0.00000 0.00039 0.00039 2.12458 R25 2.87694 -0.00003 0.00000 0.00050 0.00046 2.87741 R26 2.12783 -0.00008 0.00000 0.00040 0.00040 2.12822 R27 2.12513 -0.00014 0.00000 -0.00067 -0.00067 2.12446 A1 2.20988 -0.00046 0.00000 -0.00163 -0.00163 2.20825 A2 1.86924 0.00027 0.00000 -0.00041 -0.00043 1.86881 A3 1.85805 -0.00029 0.00000 0.00630 0.00618 1.86424 A4 2.09198 0.00013 0.00000 -0.00152 -0.00152 2.09046 A5 1.55230 0.00042 0.00000 0.00061 0.00065 1.55295 A6 1.76227 -0.00006 0.00000 0.00006 0.00012 1.76239 A7 2.18555 0.00062 0.00000 0.00533 0.00530 2.19085 A8 1.86497 -0.00034 0.00000 0.00298 0.00281 1.86779 A9 1.89672 -0.00069 0.00000 -0.00642 -0.00657 1.89015 A10 2.08325 0.00025 0.00000 0.00525 0.00513 2.08838 A11 1.59472 -0.00073 0.00000 -0.00291 -0.00284 1.59188 A12 1.74563 0.00063 0.00000 -0.01519 -0.01506 1.73057 A13 1.88161 0.00036 0.00000 0.00032 0.00002 1.88164 A14 1.90237 -0.00014 0.00000 -0.00036 -0.00050 1.90186 A15 2.35309 -0.00037 0.00000 0.00167 0.00174 2.35483 A16 2.02760 0.00051 0.00000 -0.00123 -0.00116 2.02643 A17 1.90028 -0.00002 0.00000 0.00186 0.00168 1.90196 A18 2.35638 0.00031 0.00000 -0.00352 -0.00346 2.35292 A19 2.02625 -0.00030 0.00000 0.00192 0.00198 2.02823 A20 1.60935 -0.00082 0.00000 0.01005 0.01008 1.61943 A21 1.74074 -0.00101 0.00000 -0.01215 -0.01212 1.72862 A22 1.69594 0.00157 0.00000 0.01274 0.01270 1.70865 A23 2.08524 0.00164 0.00000 0.00380 0.00387 2.08911 A24 2.10578 -0.00140 0.00000 -0.00287 -0.00312 2.10266 A25 2.02944 -0.00015 0.00000 -0.00498 -0.00487 2.02457 A26 1.60802 0.00096 0.00000 -0.00389 -0.00388 1.60414 A27 1.69003 -0.00005 0.00000 0.00272 0.00276 1.69279 A28 1.75704 -0.00021 0.00000 -0.00602 -0.00608 1.75096 A29 2.11292 -0.00131 0.00000 -0.00318 -0.00314 2.10977 A30 2.07907 0.00096 0.00000 0.00324 0.00314 2.08220 A31 2.02528 0.00006 0.00000 0.00261 0.00266 2.02794 A32 2.07200 -0.00125 0.00000 -0.00544 -0.00553 2.06647 A33 2.10336 0.00091 0.00000 0.00434 0.00438 2.10774 A34 2.09793 0.00031 0.00000 0.00055 0.00060 2.09854 A35 2.06100 0.00117 0.00000 0.00211 0.00200 2.06301 A36 2.10968 -0.00105 0.00000 -0.00236 -0.00235 2.10733 A37 2.10523 -0.00018 0.00000 -0.00129 -0.00128 2.10395 A38 1.86980 -0.00066 0.00000 0.00291 0.00304 1.87284 A39 1.92023 0.00015 0.00000 0.00096 0.00105 1.92128 A40 1.98565 0.00104 0.00000 -0.00118 -0.00156 1.98409 A41 1.85856 0.00015 0.00000 -0.00267 -0.00273 1.85584 A42 1.90500 -0.00005 0.00000 0.00109 0.00121 1.90621 A43 1.91960 -0.00069 0.00000 -0.00112 -0.00101 1.91859 A44 1.98313 -0.00082 0.00000 0.00064 0.00022 1.98334 A45 1.87729 0.00066 0.00000 -0.00376 -0.00367 1.87361 A46 1.92341 -0.00004 0.00000 0.00009 0.00024 1.92366 A47 1.91197 -0.00023 0.00000 -0.00409 -0.00393 1.90805 A48 1.91442 0.00066 0.00000 0.00312 0.00320 1.91762 A49 1.84842 -0.00020 0.00000 0.00406 0.00400 1.85243 D1 0.05150 -0.00029 0.00000 -0.03504 -0.03506 0.01644 D2 2.62152 0.00066 0.00000 -0.01010 -0.01009 2.61143 D3 -1.79221 0.00093 0.00000 -0.02873 -0.02867 -1.82088 D4 -2.59019 -0.00025 0.00000 -0.02730 -0.02736 -2.61755 D5 -0.02018 0.00069 0.00000 -0.00237 -0.00239 -0.02257 D6 1.84928 0.00096 0.00000 -0.02100 -0.02097 1.82831 D7 1.81908 -0.00017 0.00000 -0.02982 -0.02989 1.78919 D8 -1.89410 0.00077 0.00000 -0.00488 -0.00492 -1.89901 D9 -0.02463 0.00104 0.00000 -0.02352 -0.02350 -0.04813 D10 0.07981 -0.00125 0.00000 -0.02081 -0.02084 0.05897 D11 -3.03464 -0.00093 0.00000 -0.03380 -0.03376 -3.06841 D12 -2.60213 -0.00101 0.00000 -0.01364 -0.01369 -2.61582 D13 0.56660 -0.00069 0.00000 -0.02662 -0.02662 0.53998 D14 2.02057 -0.00150 0.00000 -0.01401 -0.01415 2.00642 D15 -1.09389 -0.00118 0.00000 -0.02700 -0.02707 -1.12096 D16 -1.01475 0.00101 0.00000 0.01496 0.01496 -0.99979 D17 -3.11636 -0.00035 0.00000 0.01061 0.01060 -3.10575 D18 1.10183 -0.00036 0.00000 0.01530 0.01528 1.11711 D19 1.22045 0.00061 0.00000 0.01475 0.01476 1.23522 D20 -0.88116 -0.00074 0.00000 0.01040 0.01041 -0.87075 D21 -2.94616 -0.00076 0.00000 0.01509 0.01508 -2.93108 D22 -2.96409 0.00083 0.00000 0.01332 0.01336 -2.95073 D23 1.21748 -0.00052 0.00000 0.00897 0.00900 1.22648 D24 -0.84752 -0.00054 0.00000 0.01367 0.01368 -0.83384 D25 -0.04587 0.00010 0.00000 0.02516 0.02511 -0.02076 D26 3.07712 0.00005 0.00000 0.03139 0.03135 3.10847 D27 2.56396 0.00113 0.00000 0.04844 0.04846 2.61242 D28 -0.59624 0.00108 0.00000 0.05467 0.05469 -0.54154 D29 -2.02084 0.00071 0.00000 0.03737 0.03745 -1.98339 D30 1.10215 0.00066 0.00000 0.04361 0.04369 1.14584 D31 1.05396 0.00125 0.00000 0.01638 0.01634 1.07030 D32 -3.10634 0.00007 0.00000 0.01284 0.01283 -3.09351 D33 -1.04343 0.00007 0.00000 0.01490 0.01493 -1.02849 D34 -1.18185 0.00110 0.00000 0.01375 0.01372 -1.16813 D35 0.94103 -0.00008 0.00000 0.01021 0.01022 0.95125 D36 3.00394 -0.00008 0.00000 0.01226 0.01232 3.01626 D37 3.00431 0.00092 0.00000 0.01099 0.01095 3.01526 D38 -1.15600 -0.00026 0.00000 0.00745 0.00745 -1.14855 D39 0.90692 -0.00026 0.00000 0.00950 0.00955 0.91646 D40 0.09582 -0.00086 0.00000 -0.03820 -0.03814 0.05768 D41 -3.03107 -0.00081 0.00000 -0.04316 -0.04309 -3.07416 D42 -0.10837 0.00129 0.00000 0.03667 0.03663 -0.07174 D43 3.01186 0.00105 0.00000 0.04680 0.04675 3.05861 D44 1.17816 0.00098 0.00000 0.00667 0.00668 1.18484 D45 -1.81306 0.00117 0.00000 0.01078 0.01076 -1.80230 D46 2.96689 -0.00040 0.00000 -0.00090 -0.00080 2.96610 D47 -0.02432 -0.00021 0.00000 0.00321 0.00328 -0.02104 D48 -0.56150 -0.00016 0.00000 -0.01396 -0.01385 -0.57535 D49 2.73047 0.00003 0.00000 -0.00985 -0.00978 2.72069 D50 -1.19982 0.00002 0.00000 0.03030 0.03041 -1.16941 D51 2.96399 0.00037 0.00000 0.03773 0.03780 3.00179 D52 0.95668 0.00026 0.00000 0.03495 0.03497 0.99165 D53 0.49098 -0.00026 0.00000 0.04939 0.04943 0.54041 D54 -1.62840 0.00009 0.00000 0.05681 0.05683 -1.57157 D55 2.64748 -0.00003 0.00000 0.05403 0.05399 2.70147 D56 -3.02559 0.00037 0.00000 0.03859 0.03869 -2.98691 D57 1.13821 0.00072 0.00000 0.04601 0.04608 1.18429 D58 -0.86909 0.00060 0.00000 0.04323 0.04324 -0.82585 D59 -1.21818 -0.00011 0.00000 0.00994 0.00997 -1.20822 D60 1.79485 -0.00066 0.00000 -0.00370 -0.00364 1.79121 D61 -2.95108 -0.00046 0.00000 0.00958 0.00953 -2.94155 D62 0.06195 -0.00102 0.00000 -0.00407 -0.00407 0.05788 D63 0.58763 0.00038 0.00000 0.00127 0.00119 0.58882 D64 -2.68252 -0.00018 0.00000 -0.01238 -0.01242 -2.69494 D65 -3.06475 0.00042 0.00000 0.03037 0.03031 -3.03444 D66 -1.05121 0.00032 0.00000 0.02930 0.02930 -1.02191 D67 1.11150 0.00029 0.00000 0.02770 0.02764 1.13914 D68 1.49877 -0.00085 0.00000 0.03762 0.03764 1.53640 D69 -2.77088 -0.00096 0.00000 0.03656 0.03663 -2.73426 D70 -0.60817 -0.00098 0.00000 0.03496 0.03496 -0.57320 D71 -1.26518 0.00027 0.00000 0.03102 0.03098 -1.23419 D72 0.74836 0.00017 0.00000 0.02996 0.02998 0.77833 D73 2.91108 0.00014 0.00000 0.02836 0.02831 2.93939 D74 0.00734 -0.00017 0.00000 -0.01059 -0.01056 -0.00323 D75 -3.00604 0.00045 0.00000 0.00311 0.00310 -3.00294 D76 2.99903 -0.00031 0.00000 -0.01435 -0.01428 2.98475 D77 -0.01434 0.00031 0.00000 -0.00065 -0.00062 -0.01496 D78 0.07972 -0.00068 0.00000 -0.05354 -0.05350 0.02622 D79 2.17963 -0.00055 0.00000 -0.06085 -0.06083 2.11879 D80 -2.08168 -0.00054 0.00000 -0.05652 -0.05644 -2.13812 D81 -2.00736 -0.00049 0.00000 -0.05724 -0.05721 -2.06457 D82 0.09255 -0.00035 0.00000 -0.06455 -0.06454 0.02800 D83 2.11443 -0.00034 0.00000 -0.06022 -0.06015 2.05428 D84 2.24278 -0.00025 0.00000 -0.05402 -0.05404 2.18874 D85 -1.94050 -0.00012 0.00000 -0.06133 -0.06138 -2.00188 D86 0.08138 -0.00011 0.00000 -0.05699 -0.05698 0.02440 Item Value Threshold Converged? Maximum Force 0.010120 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.106146 0.001800 NO RMS Displacement 0.023138 0.001200 NO Predicted change in Energy=-9.520176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.413829 8.839830 -1.882252 2 6 0 -8.818079 10.179081 -1.975391 3 8 0 -9.383134 9.422361 0.185618 4 1 0 -9.165966 10.675774 -2.884868 5 1 0 -8.375341 8.113810 -2.698163 6 6 0 -9.413632 10.546776 -0.661471 7 6 0 -8.728425 8.383553 -0.501460 8 8 0 -9.887303 11.565426 -0.184889 9 8 0 -8.536272 7.356196 0.130326 10 6 0 -6.212913 8.841034 -1.832134 11 6 0 -7.058337 11.423072 -1.914504 12 6 0 -6.118611 9.513460 -3.036764 13 6 0 -6.547029 10.838857 -3.091551 14 1 0 -7.578824 12.393098 -1.944954 15 1 0 -6.039755 7.752801 -1.799090 16 6 0 -6.493432 11.021695 -0.597294 17 1 0 -5.613971 11.693915 -0.391150 18 1 0 -7.240466 11.219039 0.219403 19 6 0 -6.037810 9.569777 -0.544103 20 1 0 -4.942918 9.532111 -0.283074 21 1 0 -6.575012 9.030763 0.283387 22 1 0 -5.853211 8.978347 -3.960686 23 1 0 -6.610595 11.366139 -4.053991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402030 0.000000 3 O 2.356900 2.358362 0.000000 4 H 2.222980 1.093104 3.323566 0.000000 5 H 1.092839 2.232434 3.323273 2.687676 0.000000 6 C 2.324560 1.488714 1.408118 2.240865 3.338486 7 C 1.487866 2.324743 1.407068 3.335618 2.241190 8 O 3.532852 2.504215 2.232530 2.932865 4.529485 9 O 2.503324 3.533007 2.233668 4.528521 2.932614 10 C 2.201487 2.932197 3.802573 3.632498 2.440278 11 C 2.917454 2.155902 3.717262 2.437655 3.646894 12 C 2.656069 2.976020 4.587936 3.265030 2.677032 13 C 2.990561 2.615107 4.559581 2.632136 3.305050 14 H 3.650600 2.537430 4.076781 2.520250 4.417473 15 H 2.612427 3.692831 4.231392 4.415414 2.528561 16 C 3.177983 2.830747 3.394288 3.534839 4.051052 17 H 4.267130 3.882119 4.438379 4.457792 5.075887 18 H 3.384431 2.896117 2.796465 3.693127 4.409374 19 C 2.822930 3.185864 3.427159 4.060513 3.496264 20 H 3.883793 4.277777 4.466233 5.090327 4.430097 21 H 2.847401 3.384089 2.836980 4.411002 3.601615 22 H 3.300885 3.764784 5.463455 3.874660 2.950005 23 H 3.788184 3.256174 5.425820 2.893678 3.940842 6 7 8 9 10 6 C 0.000000 7 C 2.274784 0.000000 8 O 1.220305 3.401107 0.000000 9 O 3.402426 1.221286 4.431960 0.000000 10 C 3.811117 2.882322 4.861777 3.384374 0.000000 11 C 2.808096 3.744938 3.318868 4.785927 2.718169 12 C 4.191292 3.809932 5.152359 4.530930 1.382817 13 C 3.769352 4.182771 4.487094 5.144560 2.385175 14 H 2.902199 4.413809 3.018600 5.531173 3.807309 15 H 4.525872 3.051334 5.652025 3.180021 1.102419 16 C 2.959262 3.458926 3.461803 4.258933 2.521666 17 H 3.978245 4.546481 4.280236 5.256195 3.251784 18 H 2.439370 3.282323 2.699848 4.075365 3.304478 19 C 3.516316 2.940808 4.350891 3.405453 1.490218 20 H 4.600002 3.961937 5.347051 4.221102 2.118976 21 H 3.353925 2.381607 4.197031 2.583436 2.154655 22 H 5.101117 4.537276 6.101108 5.154276 2.163093 23 H 4.476334 5.099166 5.074099 6.107076 3.386879 11 12 13 14 15 11 C 0.000000 12 C 2.406070 0.000000 13 C 1.410029 1.393995 0.000000 14 H 1.101266 3.408312 2.189738 0.000000 15 H 3.810737 2.153596 3.384010 4.891050 0.000000 16 C 1.488376 2.892452 2.501523 2.207943 3.512237 17 H 2.116638 3.465303 2.982262 2.600733 4.206658 18 H 2.151363 3.843200 3.404087 2.485426 4.186983 19 C 2.520749 2.494606 2.891255 3.508312 2.208257 20 H 3.272964 2.994229 3.488309 4.230259 2.582112 21 H 3.284428 3.385956 3.828863 4.156735 2.501279 22 H 3.408206 1.100188 2.167551 4.324517 2.491838 23 H 2.186577 2.170073 1.099254 2.537746 4.297283 16 17 18 19 20 16 C 0.000000 17 H 1.125979 0.000000 18 H 1.124277 1.801047 0.000000 19 C 1.522658 2.171405 2.179310 0.000000 20 H 2.172945 2.266140 2.894294 1.126208 0.000000 21 H 2.178547 2.910495 2.288116 1.124216 1.798878 22 H 3.987174 4.491451 4.941490 3.472305 3.828853 23 H 3.475791 3.810132 4.322069 3.984258 4.512717 21 22 23 21 H 0.000000 22 H 4.305333 0.000000 23 H 4.926266 2.506768 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 0.284535 0.691903 -1.108119 2 6 0 0.298622 -0.709838 -1.083422 3 8 0 2.126321 0.034892 0.207609 4 1 0 -0.036546 -1.362786 -1.893483 5 1 0 -0.072459 1.324470 -1.924643 6 6 0 1.453100 -1.119080 -0.237271 7 6 0 1.410029 1.155247 -0.252361 8 8 0 1.908600 -2.186007 0.141316 9 8 0 1.812814 2.244886 0.124456 10 6 0 -1.446116 1.332565 0.092275 11 6 0 -1.310785 -1.380666 0.184534 12 6 0 -2.336464 0.614630 -0.684921 13 6 0 -2.278558 -0.777586 -0.644858 14 1 0 -1.097521 -2.458697 0.112749 15 1 0 -1.357726 2.422897 -0.044439 16 6 0 -0.934915 -0.720420 1.464401 17 1 0 -1.648761 -1.088617 2.253504 18 1 0 0.089823 -1.054200 1.784558 19 6 0 -0.991296 0.800138 1.407725 20 1 0 -1.710387 1.175761 2.188852 21 1 0 0.012604 1.229974 1.674727 22 1 0 -2.972839 1.121593 -1.425480 23 1 0 -2.876984 -1.381926 -1.341291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230743 0.8791965 0.6744537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4726073560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.493071787126E-01 A.U. after 15 cycles Convg = 0.2774D-08 -V/T = 0.9997 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 0.002783100 -0.008083329 -0.000602224 2 6 -0.005269378 0.005531174 -0.001968168 3 8 0.001459959 0.001497166 0.003288024 4 1 0.001217851 0.001111272 -0.000523831 5 1 0.001416391 0.000726719 -0.000213753 6 6 -0.000401350 0.001722694 0.001156461 7 6 0.001034941 -0.003898573 -0.000247070 8 8 -0.001071138 0.000246959 -0.000363436 9 8 -0.001569043 0.000429971 -0.000705269 10 6 -0.000182594 -0.005559479 0.009631709 11 6 0.005145039 -0.009540908 -0.014926468 12 6 0.001380601 0.003643221 -0.007612481 13 6 -0.004911804 0.012531211 0.012540110 14 1 0.001019681 0.000392202 -0.000705642 15 1 -0.001413669 -0.000456220 0.001426859 16 6 0.000103017 -0.000427541 0.000103869 17 1 0.000133167 -0.000008219 0.000051526 18 1 0.000019710 -0.000031638 0.000054246 19 6 0.000113052 0.000025490 -0.000512055 20 1 -0.000047654 0.000356887 -0.000186333 21 1 0.000585686 -0.000169087 0.000114975 22 1 -0.000317323 0.000028220 -0.000297299 23 1 -0.001228241 -0.000068191 0.000496249 ------------------------------------------------------------------- Cartesian Forces: Max 0.014926468 RMS 0.003930942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015333809 RMS 0.001774774 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.08245 -0.01340 0.00177 0.00520 0.00831 Eigenvalues --- 0.00952 0.01500 0.01583 0.01827 0.01876 Eigenvalues --- 0.02347 0.02501 0.02712 0.03102 0.03199 Eigenvalues --- 0.03413 0.03532 0.03650 0.03726 0.03782 Eigenvalues --- 0.04000 0.04253 0.04829 0.05319 0.06078 Eigenvalues --- 0.06676 0.07068 0.07440 0.07559 0.08541 Eigenvalues --- 0.08719 0.08956 0.09163 0.09724 0.10481 Eigenvalues --- 0.12356 0.12563 0.14430 0.16413 0.20116 Eigenvalues --- 0.22351 0.27018 0.27589 0.29198 0.30662 Eigenvalues --- 0.32232 0.32271 0.32337 0.32535 0.33403 Eigenvalues --- 0.34228 0.37232 0.37382 0.37475 0.37865 Eigenvalues --- 0.39374 0.39744 0.41233 0.45895 0.46777 Eigenvalues --- 0.58519 0.92559 0.940651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 D2 1 0.47624 0.46058 0.20307 0.19708 0.17992 D49 D64 D3 D4 R8 1 0.14690 -0.14632 0.14309 -0.14128 0.14039 RFO step: Lambda0=2.336729285D-05 Lambda=-1.37425154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02693839 RMS(Int)= 0.00046240 Iteration 2 RMS(Cart)= 0.00046221 RMS(Int)= 0.00022761 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 0.00688 0.00000 0.01996 0.01990 2.66935 R2 2.06517 -0.00027 0.00000 0.00194 0.00202 2.06718 R3 2.81166 0.00098 0.00000 0.00293 0.00296 2.81462 R4 4.16021 -0.00114 0.00000 -0.07944 -0.07940 4.08081 R5 2.06567 0.00066 0.00000 0.00004 0.00005 2.06572 R6 2.81326 0.00210 0.00000 -0.00049 -0.00051 2.81275 R7 4.07406 0.00110 0.00000 0.05518 0.05525 4.12931 R8 2.66096 0.00228 0.00000 -0.01559 -0.01563 2.64532 R9 2.65897 0.00322 0.00000 0.00963 0.00963 2.66860 R10 4.60650 -0.00023 0.00000 0.01574 0.01572 4.62222 R11 4.61146 -0.00001 0.00000 0.04549 0.04533 4.65679 R12 2.30604 0.00048 0.00000 0.00071 0.00071 2.30675 R13 2.30790 -0.00097 0.00000 -0.00272 -0.00272 2.30517 R14 2.61314 0.00933 0.00000 0.01869 0.01858 2.63172 R15 2.08327 0.00027 0.00000 0.00096 0.00096 2.08423 R16 2.81610 -0.00171 0.00000 0.00017 0.00027 2.81638 R17 2.66457 -0.01533 0.00000 -0.03119 -0.03103 2.63354 R18 2.08109 -0.00012 0.00000 0.00094 0.00094 2.08203 R19 2.81262 0.00177 0.00000 -0.00015 -0.00021 2.81241 R20 2.63427 0.00371 0.00000 0.00521 0.00526 2.63953 R21 2.07905 0.00016 0.00000 -0.00131 -0.00131 2.07774 R22 2.07729 -0.00040 0.00000 0.00043 0.00043 2.07772 R23 2.12779 0.00011 0.00000 0.00050 0.00050 2.12830 R24 2.12458 0.00002 0.00000 -0.00002 -0.00002 2.12455 R25 2.87741 0.00000 0.00000 -0.00219 -0.00214 2.87527 R26 2.12822 -0.00010 0.00000 -0.00059 -0.00059 2.12764 R27 2.12446 -0.00011 0.00000 0.00032 0.00032 2.12478 A1 2.20825 -0.00046 0.00000 -0.02333 -0.02455 2.18370 A2 1.86881 0.00016 0.00000 -0.00457 -0.00463 1.86418 A3 1.86424 -0.00038 0.00000 0.00937 0.00889 1.87312 A4 2.09046 0.00029 0.00000 -0.00015 -0.00065 2.08981 A5 1.55295 0.00060 0.00000 0.06210 0.06288 1.61582 A6 1.76239 -0.00025 0.00000 -0.02286 -0.02272 1.73967 A7 2.19085 0.00086 0.00000 0.00405 0.00386 2.19471 A8 1.86779 -0.00080 0.00000 -0.00232 -0.00231 1.86547 A9 1.89015 -0.00097 0.00000 -0.01206 -0.01251 1.87764 A10 2.08838 0.00030 0.00000 0.01036 0.01035 2.09873 A11 1.59188 -0.00083 0.00000 -0.01840 -0.01836 1.57352 A12 1.73057 0.00138 0.00000 0.01192 0.01216 1.74273 A13 1.88164 0.00102 0.00000 0.00413 0.00410 1.88574 A14 1.90186 0.00001 0.00000 0.00489 0.00486 1.90672 A15 2.35483 -0.00029 0.00000 -0.00050 -0.00049 2.35435 A16 2.02643 0.00027 0.00000 -0.00438 -0.00437 2.02207 A17 1.90196 -0.00032 0.00000 -0.00186 -0.00185 1.90011 A18 2.35292 0.00053 0.00000 0.00196 0.00189 2.35481 A19 2.02823 -0.00021 0.00000 -0.00029 -0.00036 2.02788 A20 1.61943 -0.00141 0.00000 -0.00691 -0.00698 1.61245 A21 1.72862 -0.00096 0.00000 -0.00807 -0.00761 1.72101 A22 1.70865 0.00202 0.00000 0.03524 0.03531 1.74396 A23 2.08911 0.00229 0.00000 0.02285 0.02277 2.11188 A24 2.10266 -0.00227 0.00000 -0.00775 -0.00784 2.09482 A25 2.02457 0.00012 0.00000 -0.02252 -0.02253 2.00204 A26 1.60414 0.00151 0.00000 -0.00377 -0.00361 1.60053 A27 1.69279 -0.00022 0.00000 -0.00538 -0.00525 1.68754 A28 1.75096 -0.00046 0.00000 -0.01751 -0.01764 1.73332 A29 2.10977 -0.00163 0.00000 -0.00925 -0.00945 2.10032 A30 2.08220 0.00127 0.00000 0.00974 0.00960 2.09180 A31 2.02794 0.00001 0.00000 0.00923 0.00918 2.03712 A32 2.06647 -0.00138 0.00000 -0.00785 -0.00797 2.05850 A33 2.10774 0.00088 0.00000 0.00431 0.00432 2.11206 A34 2.09854 0.00048 0.00000 0.00193 0.00197 2.10050 A35 2.06301 0.00163 0.00000 0.00613 0.00626 2.06927 A36 2.10733 -0.00155 0.00000 -0.00523 -0.00535 2.10198 A37 2.10395 -0.00009 0.00000 -0.00327 -0.00342 2.10053 A38 1.87284 -0.00095 0.00000 -0.00205 -0.00193 1.87092 A39 1.92128 -0.00002 0.00000 0.00402 0.00403 1.92531 A40 1.98409 0.00172 0.00000 -0.00098 -0.00120 1.98289 A41 1.85584 0.00027 0.00000 -0.00247 -0.00250 1.85333 A42 1.90621 -0.00024 0.00000 0.00282 0.00293 1.90914 A43 1.91859 -0.00088 0.00000 -0.00145 -0.00142 1.91717 A44 1.98334 -0.00121 0.00000 0.00038 0.00033 1.98367 A45 1.87361 0.00084 0.00000 0.00289 0.00284 1.87646 A46 1.92366 -0.00003 0.00000 -0.00487 -0.00479 1.91887 A47 1.90805 -0.00019 0.00000 -0.00096 -0.00080 1.90725 A48 1.91762 0.00090 0.00000 0.00211 0.00198 1.91959 A49 1.85243 -0.00026 0.00000 0.00049 0.00049 1.85291 D1 0.01644 -0.00004 0.00000 -0.06773 -0.06723 -0.05078 D2 2.61143 0.00062 0.00000 -0.04270 -0.04201 2.56942 D3 -1.82088 0.00143 0.00000 -0.03521 -0.03442 -1.85530 D4 -2.61755 -0.00014 0.00000 -0.01210 -0.01232 -2.62987 D5 -0.02257 0.00052 0.00000 0.01293 0.01290 -0.00967 D6 1.82831 0.00133 0.00000 0.02042 0.02048 1.84880 D7 1.78919 0.00024 0.00000 0.01160 0.01147 1.80066 D8 -1.89901 0.00089 0.00000 0.03662 0.03669 -1.86232 D9 -0.04813 0.00170 0.00000 0.04411 0.04428 -0.00386 D10 0.05897 -0.00089 0.00000 -0.01079 -0.01074 0.04823 D11 -3.06841 -0.00054 0.00000 0.00731 0.00727 -3.06114 D12 -2.61582 -0.00073 0.00000 0.04828 0.04883 -2.56699 D13 0.53998 -0.00038 0.00000 0.06638 0.06684 0.60682 D14 2.00642 -0.00136 0.00000 -0.01132 -0.01157 1.99485 D15 -1.12096 -0.00101 0.00000 0.00678 0.00644 -1.11453 D16 -0.99979 0.00170 0.00000 -0.03840 -0.03870 -1.03849 D17 -3.10575 -0.00019 0.00000 -0.05910 -0.05941 3.11802 D18 1.11711 -0.00060 0.00000 -0.04265 -0.04298 1.07412 D19 1.23522 0.00135 0.00000 -0.03831 -0.03768 1.19754 D20 -0.87075 -0.00054 0.00000 -0.05900 -0.05838 -0.92914 D21 -2.93108 -0.00095 0.00000 -0.04256 -0.04196 -2.97304 D22 -2.95073 0.00175 0.00000 -0.02728 -0.02734 -2.97807 D23 1.22648 -0.00014 0.00000 -0.04797 -0.04804 1.17844 D24 -0.83384 -0.00055 0.00000 -0.03153 -0.03162 -0.86546 D25 -0.02076 -0.00002 0.00000 -0.01151 -0.01154 -0.03230 D26 3.10847 -0.00009 0.00000 -0.01074 -0.01090 3.09757 D27 2.61242 0.00082 0.00000 0.00973 0.00990 2.62231 D28 -0.54154 0.00075 0.00000 0.01051 0.01054 -0.53100 D29 -1.98339 0.00073 0.00000 -0.00243 -0.00204 -1.98543 D30 1.14584 0.00066 0.00000 -0.00165 -0.00140 1.14444 D31 1.07030 0.00169 0.00000 -0.03250 -0.03227 1.03803 D32 -3.09351 0.00026 0.00000 -0.04311 -0.04299 -3.13650 D33 -1.02849 0.00010 0.00000 -0.03910 -0.03888 -1.06737 D34 -1.16813 0.00140 0.00000 -0.02540 -0.02538 -1.19351 D35 0.95125 -0.00003 0.00000 -0.03601 -0.03610 0.91514 D36 3.01626 -0.00019 0.00000 -0.03200 -0.03199 2.98427 D37 3.01526 0.00109 0.00000 -0.03372 -0.03362 2.98164 D38 -1.14855 -0.00034 0.00000 -0.04433 -0.04434 -1.19289 D39 0.91646 -0.00050 0.00000 -0.04032 -0.04022 0.87624 D40 0.05768 -0.00050 0.00000 0.00495 0.00501 0.06269 D41 -3.07416 -0.00045 0.00000 0.00432 0.00449 -3.06968 D42 -0.07174 0.00082 0.00000 0.00314 0.00313 -0.06862 D43 3.05861 0.00055 0.00000 -0.01115 -0.01106 3.04756 D44 1.18484 0.00103 0.00000 0.02976 0.02968 1.21452 D45 -1.80230 0.00115 0.00000 0.04146 0.04140 -1.76090 D46 2.96610 -0.00054 0.00000 0.02018 0.02036 2.98645 D47 -0.02104 -0.00041 0.00000 0.03188 0.03208 0.01103 D48 -0.57535 -0.00011 0.00000 -0.00607 -0.00609 -0.58144 D49 2.72069 0.00001 0.00000 0.00563 0.00563 2.72633 D50 -1.16941 -0.00002 0.00000 0.01198 0.01225 -1.15716 D51 3.00179 0.00039 0.00000 0.01093 0.01106 3.01285 D52 0.99165 0.00025 0.00000 0.01127 0.01140 1.00305 D53 0.54041 -0.00095 0.00000 0.02372 0.02371 0.56412 D54 -1.57157 -0.00054 0.00000 0.02267 0.02252 -1.54906 D55 2.70147 -0.00068 0.00000 0.02301 0.02286 2.72433 D56 -2.98691 -0.00004 0.00000 0.00825 0.00864 -2.97827 D57 1.18429 0.00037 0.00000 0.00720 0.00744 1.19173 D58 -0.82585 0.00023 0.00000 0.00754 0.00778 -0.81807 D59 -1.20822 -0.00042 0.00000 0.01721 0.01741 -1.19081 D60 1.79121 -0.00053 0.00000 -0.00181 -0.00159 1.78962 D61 -2.94155 -0.00087 0.00000 0.02704 0.02692 -2.91462 D62 0.05788 -0.00097 0.00000 0.00802 0.00793 0.06581 D63 0.58882 0.00014 0.00000 -0.00367 -0.00368 0.58514 D64 -2.69494 0.00003 0.00000 -0.02270 -0.02268 -2.71762 D65 -3.03444 0.00065 0.00000 0.01040 0.01037 -3.02407 D66 -1.02191 0.00044 0.00000 0.00842 0.00842 -1.01349 D67 1.13914 0.00053 0.00000 0.00890 0.00878 1.14792 D68 1.53640 -0.00119 0.00000 0.02264 0.02272 1.55913 D69 -2.73426 -0.00141 0.00000 0.02066 0.02077 -2.71348 D70 -0.57320 -0.00131 0.00000 0.02113 0.02113 -0.55207 D71 -1.23419 0.00015 0.00000 -0.00261 -0.00272 -1.23691 D72 0.77833 -0.00007 0.00000 -0.00460 -0.00467 0.77366 D73 2.93939 0.00003 0.00000 -0.00412 -0.00431 2.93508 D74 -0.00323 0.00000 0.00000 -0.00227 -0.00219 -0.00542 D75 -3.00294 0.00023 0.00000 0.01689 0.01695 -2.98599 D76 2.98475 -0.00009 0.00000 -0.01368 -0.01361 2.97115 D77 -0.01496 0.00014 0.00000 0.00547 0.00554 -0.00942 D78 0.02622 -0.00079 0.00000 -0.03336 -0.03326 -0.00704 D79 2.11879 -0.00064 0.00000 -0.03010 -0.02998 2.08881 D80 -2.13812 -0.00055 0.00000 -0.02887 -0.02873 -2.16685 D81 -2.06457 -0.00054 0.00000 -0.03209 -0.03208 -2.09665 D82 0.02800 -0.00039 0.00000 -0.02884 -0.02881 -0.00080 D83 2.05428 -0.00030 0.00000 -0.02760 -0.02756 2.02672 D84 2.18874 -0.00022 0.00000 -0.02991 -0.02994 2.15880 D85 -2.00188 -0.00008 0.00000 -0.02666 -0.02666 -2.02854 D86 0.02440 0.00001 0.00000 -0.02542 -0.02541 -0.00102 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.120722 0.001800 NO RMS Displacement 0.026846 0.001200 NO Predicted change in Energy=-1.690909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.401017 8.836711 -1.905497 2 6 0 -8.821148 10.183619 -1.973711 3 8 0 -9.365882 9.390930 0.176548 4 1 0 -9.164889 10.700586 -2.873448 5 1 0 -8.411420 8.131193 -2.741420 6 6 0 -9.401675 10.523148 -0.645868 7 6 0 -8.712904 8.357350 -0.530234 8 8 0 -9.869685 11.532030 -0.142695 9 8 0 -8.508588 7.326894 0.089796 10 6 0 -6.243745 8.840235 -1.808122 11 6 0 -7.031246 11.436304 -1.930547 12 6 0 -6.131704 9.502302 -3.028195 13 6 0 -6.534381 10.838474 -3.087211 14 1 0 -7.551804 12.405822 -1.984731 15 1 0 -6.080039 7.751964 -1.735207 16 6 0 -6.491821 11.039816 -0.601357 17 1 0 -5.613858 11.711110 -0.384615 18 1 0 -7.249137 11.244399 0.203992 19 6 0 -6.045439 9.586820 -0.533577 20 1 0 -4.948217 9.546288 -0.284371 21 1 0 -6.576756 9.060351 0.305931 22 1 0 -5.887513 8.954444 -3.949667 23 1 0 -6.601997 11.356127 -4.054848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412559 0.000000 3 O 2.360727 2.355569 0.000000 4 H 2.234829 1.093133 3.325368 0.000000 5 H 1.093906 2.229284 3.318504 2.680844 0.000000 6 C 2.330675 1.488442 1.399845 2.247146 3.330674 7 C 1.489432 2.330365 1.412165 3.344503 2.243074 8 O 3.539661 2.504050 2.222621 2.940247 4.521681 9 O 2.504458 3.537885 2.236676 4.537989 2.944847 10 C 2.159472 2.911204 3.740310 3.623384 2.464265 11 C 2.938500 2.185139 3.751523 2.445971 3.672350 12 C 2.617871 2.968036 4.554415 3.264972 2.675684 13 C 2.981247 2.626408 4.556852 2.642779 3.312433 14 H 3.669604 2.559207 4.129355 2.509919 4.425378 15 H 2.567609 3.671990 4.139780 4.416590 2.567414 16 C 3.193663 2.835877 3.403555 3.524595 4.089599 17 H 4.282932 3.891679 4.447001 4.452558 5.118270 18 H 3.402019 2.887709 2.813664 3.665580 4.440541 19 C 2.827291 3.183507 3.401174 4.055421 3.548420 20 H 3.879868 4.273132 4.444361 5.080949 4.475863 21 H 2.875475 3.390545 2.811627 4.415570 3.676367 22 H 3.241943 3.744528 5.414353 3.866323 2.916798 23 H 3.768771 3.260450 5.422708 2.897215 3.924194 6 7 8 9 10 6 C 0.000000 7 C 2.275622 0.000000 8 O 1.220680 3.401018 0.000000 9 O 3.399241 1.219845 4.426037 0.000000 10 C 3.762386 2.821865 4.813196 3.319911 0.000000 11 C 2.846609 3.777407 3.355937 4.811608 2.715644 12 C 4.172568 3.770056 5.139885 4.483731 1.392646 13 C 3.779015 4.176131 4.502827 5.130502 2.390292 14 H 2.959567 4.455764 3.086937 5.569075 3.802054 15 H 4.460873 2.958112 5.584480 3.067437 1.102928 16 C 2.955703 3.483374 3.444214 4.281452 2.521107 17 H 3.978323 4.568697 4.266457 5.275023 3.265739 18 H 2.424022 3.319149 2.658983 4.116564 3.292328 19 C 3.486206 2.937171 4.308304 3.400435 1.490363 20 H 4.573644 3.955614 5.308869 4.212119 2.121018 21 H 3.320522 2.399273 4.141720 2.604527 2.151411 22 H 5.072007 4.475698 6.082326 5.082933 2.173973 23 H 4.489230 5.086402 5.100360 6.086696 3.392025 11 12 13 14 15 11 C 0.000000 12 C 2.398827 0.000000 13 C 1.393609 1.396777 0.000000 14 H 1.101762 3.396458 2.169606 0.000000 15 H 3.810160 2.176734 3.400130 4.887407 0.000000 16 C 1.488264 2.895372 2.494358 2.214330 3.502164 17 H 2.115281 3.483607 2.985445 2.607418 4.209069 18 H 2.154197 3.838046 3.392296 2.496201 4.162257 19 C 2.518717 2.497540 2.885611 3.510235 2.193584 20 H 3.258998 2.988502 3.470097 4.224550 2.570125 21 H 3.294472 3.392608 3.831048 4.170135 2.474843 22 H 3.397735 1.099494 2.170677 4.306141 2.527223 23 H 2.168718 2.170681 1.099481 2.507863 4.317773 16 17 18 19 20 16 C 0.000000 17 H 1.126246 0.000000 18 H 1.124264 1.799559 0.000000 19 C 1.521528 2.172799 2.177260 0.000000 20 H 2.171133 2.267065 2.901088 1.125896 0.000000 21 H 2.179144 2.903540 2.287477 1.124384 1.799091 22 H 3.990632 4.514830 4.934653 3.477717 3.829745 23 H 3.469696 3.817466 4.309175 3.979894 4.497444 21 22 23 21 H 0.000000 22 H 4.312352 0.000000 23 H 4.928247 2.507914 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 0.284762 0.703735 -1.106921 2 6 0 0.287817 -0.708792 -1.097870 3 8 0 2.117884 0.001195 0.204236 4 1 0 -0.065074 -1.353381 -1.907135 5 1 0 -0.031806 1.326939 -1.948367 6 6 0 1.432328 -1.133157 -0.246126 7 6 0 1.420345 1.142432 -0.248780 8 8 0 1.872451 -2.206691 0.133187 9 8 0 1.834904 2.219165 0.147211 10 6 0 -1.369380 1.351011 0.121154 11 6 0 -1.375966 -1.364377 0.157863 12 6 0 -2.297516 0.686983 -0.677028 13 6 0 -2.300718 -0.709592 -0.653456 14 1 0 -1.203858 -2.446659 0.044175 15 1 0 -1.222461 2.440704 0.034934 16 6 0 -0.958975 -0.752501 1.448853 17 1 0 -1.675716 -1.117508 2.237194 18 1 0 0.056484 -1.129814 1.749601 19 6 0 -0.960166 0.768918 1.430693 20 1 0 -1.678371 1.149390 2.209836 21 1 0 0.053607 1.157508 1.723100 22 1 0 -2.898644 1.231464 -1.419371 23 1 0 -2.911258 -1.275958 -1.371320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212346 0.8838183 0.6782117 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7939665843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.496119196797E-01 A.U. after 15 cycles Convg = 0.5570D-08 -V/T = 0.9997 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 -0.001955334 0.000439993 0.000003887 2 6 -0.000543470 -0.000184838 -0.000024686 3 8 0.003434314 -0.007380710 0.005270102 4 1 0.001014157 0.000188232 0.000472705 5 1 0.003059876 0.000428051 0.000386571 6 6 -0.000050387 0.004982350 -0.004343143 7 6 0.000368026 0.001143699 -0.000278906 8 8 -0.001618845 0.002241457 -0.000431066 9 8 -0.001850442 -0.001037811 0.000124685 10 6 -0.000876530 -0.002390257 0.002444312 11 6 -0.003374118 -0.003760321 -0.000900042 12 6 0.000882361 0.002078386 -0.000871676 13 6 0.000851297 0.000903990 -0.001517298 14 1 0.001177292 0.000723106 0.000909204 15 1 -0.001162262 -0.000155805 -0.001501156 16 6 0.000181886 0.001064704 0.000575346 17 1 0.000241075 -0.000273006 0.000119264 18 1 -0.000150928 0.000287556 -0.000141343 19 6 -0.000019324 0.000646870 -0.000089516 20 1 0.000090821 0.000155917 -0.000309872 21 1 0.000327378 0.000183102 0.000284525 22 1 0.000217286 -0.000068389 0.000219703 23 1 -0.000244131 -0.000216277 -0.000401599 ------------------------------------------------------------------- Cartesian Forces: Max 0.007380710 RMS 0.001804597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007849630 RMS 0.000813144 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.08123 -0.00298 0.00167 0.00592 0.00816 Eigenvalues --- 0.00945 0.01501 0.01589 0.01820 0.01868 Eigenvalues --- 0.02389 0.02483 0.02717 0.03136 0.03298 Eigenvalues --- 0.03429 0.03531 0.03649 0.03774 0.03850 Eigenvalues --- 0.03992 0.04246 0.04818 0.05307 0.06057 Eigenvalues --- 0.06692 0.07095 0.07440 0.07565 0.08523 Eigenvalues --- 0.08735 0.08936 0.09204 0.09723 0.10473 Eigenvalues --- 0.12335 0.12603 0.14428 0.16408 0.20411 Eigenvalues --- 0.22865 0.27081 0.27616 0.29203 0.30656 Eigenvalues --- 0.32238 0.32290 0.32339 0.32607 0.33458 Eigenvalues --- 0.34234 0.37234 0.37339 0.37395 0.37691 Eigenvalues --- 0.39443 0.39747 0.41250 0.46640 0.46913 Eigenvalues --- 0.58696 0.92587 0.941041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 D2 1 0.47672 0.46123 0.20390 0.19639 0.17103 D7 D64 D49 D4 R8 1 -0.14874 -0.14613 0.14594 -0.14552 0.14159 RFO step: Lambda0=2.012329452D-07 Lambda=-3.13793862D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02979275 RMS(Int)= 0.00047774 Iteration 2 RMS(Cart)= 0.00055879 RMS(Int)= 0.00013985 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66935 0.00040 0.00000 0.00065 0.00065 2.67000 R2 2.06718 -0.00011 0.00000 -0.00113 -0.00116 2.06603 R3 2.81462 0.00080 0.00000 -0.00085 -0.00088 2.81374 R4 4.08081 -0.00034 0.00000 0.01397 0.01387 4.09468 R5 2.06572 -0.00034 0.00000 -0.00099 -0.00104 2.06468 R6 2.81275 -0.00007 0.00000 0.00090 0.00094 2.81369 R7 4.12931 -0.00026 0.00000 -0.01272 -0.01279 4.11652 R8 2.64532 0.00785 0.00000 -0.00778 -0.00778 2.63755 R9 2.66860 -0.00114 0.00000 0.00419 0.00415 2.67276 R10 4.62222 -0.00061 0.00000 0.00941 0.00952 4.63174 R11 4.65679 -0.00102 0.00000 -0.04666 -0.04660 4.61018 R12 2.30675 0.00230 0.00000 -0.00006 -0.00006 2.30669 R13 2.30517 0.00063 0.00000 -0.00056 -0.00056 2.30461 R14 2.63172 0.00173 0.00000 0.00293 0.00287 2.63459 R15 2.08423 -0.00012 0.00000 -0.00013 -0.00013 2.08410 R16 2.81638 0.00058 0.00000 -0.00192 -0.00187 2.81451 R17 2.63354 0.00075 0.00000 -0.00857 -0.00852 2.62502 R18 2.08203 0.00004 0.00000 0.00058 0.00058 2.08261 R19 2.81241 0.00032 0.00000 0.00275 0.00273 2.81514 R20 2.63953 -0.00070 0.00000 0.00300 0.00299 2.64252 R21 2.07774 -0.00010 0.00000 0.00002 0.00002 2.07776 R22 2.07772 0.00027 0.00000 -0.00008 -0.00008 2.07763 R23 2.12830 0.00005 0.00000 0.00022 0.00022 2.12851 R24 2.12455 0.00005 0.00000 -0.00043 -0.00043 2.12412 R25 2.87527 0.00018 0.00000 0.00027 0.00031 2.87558 R26 2.12764 0.00001 0.00000 0.00008 0.00008 2.12772 R27 2.12478 -0.00003 0.00000 -0.00032 -0.00032 2.12445 A1 2.18370 -0.00022 0.00000 0.01095 0.01075 2.19445 A2 1.86418 0.00076 0.00000 -0.00163 -0.00164 1.86254 A3 1.87312 0.00013 0.00000 -0.00355 -0.00407 1.86906 A4 2.08981 -0.00030 0.00000 0.00256 0.00257 2.09238 A5 1.61582 -0.00036 0.00000 -0.03240 -0.03208 1.58374 A6 1.73967 -0.00020 0.00000 0.01922 0.01943 1.75910 A7 2.19471 -0.00014 0.00000 0.00233 0.00236 2.19707 A8 1.86547 0.00049 0.00000 0.00097 0.00077 1.86624 A9 1.87764 -0.00015 0.00000 0.00127 0.00064 1.87828 A10 2.09873 -0.00022 0.00000 0.00734 0.00733 2.10606 A11 1.57352 -0.00012 0.00000 0.01151 0.01166 1.58517 A12 1.74273 0.00000 0.00000 -0.03643 -0.03611 1.70662 A13 1.88574 -0.00093 0.00000 0.00105 0.00074 1.88648 A14 1.90672 -0.00108 0.00000 0.00166 0.00153 1.90825 A15 2.35435 -0.00087 0.00000 -0.00137 -0.00131 2.35304 A16 2.02207 0.00195 0.00000 -0.00026 -0.00020 2.02187 A17 1.90011 0.00082 0.00000 0.00107 0.00077 1.90088 A18 2.35481 0.00021 0.00000 0.00101 0.00105 2.35586 A19 2.02788 -0.00103 0.00000 -0.00149 -0.00145 2.02642 A20 1.61245 0.00023 0.00000 0.01442 0.01432 1.62677 A21 1.72101 -0.00038 0.00000 -0.01282 -0.01256 1.70845 A22 1.74396 -0.00002 0.00000 -0.01149 -0.01171 1.73226 A23 2.11188 -0.00051 0.00000 -0.00093 -0.00089 2.11099 A24 2.09482 -0.00052 0.00000 0.00006 0.00015 2.09496 A25 2.00204 0.00108 0.00000 0.00452 0.00438 2.00641 A26 1.60053 0.00062 0.00000 -0.00224 -0.00231 1.59821 A27 1.68754 0.00031 0.00000 -0.00057 -0.00034 1.68720 A28 1.73332 -0.00004 0.00000 0.01922 0.01907 1.75239 A29 2.10032 -0.00008 0.00000 0.00274 0.00266 2.10298 A30 2.09180 0.00040 0.00000 -0.00356 -0.00356 2.08825 A31 2.03712 -0.00062 0.00000 -0.00476 -0.00480 2.03232 A32 2.05850 0.00050 0.00000 -0.00024 -0.00035 2.05814 A33 2.11206 -0.00044 0.00000 0.00050 0.00056 2.11262 A34 2.10050 -0.00011 0.00000 -0.00008 -0.00005 2.10045 A35 2.06927 -0.00065 0.00000 -0.00313 -0.00314 2.06613 A36 2.10198 0.00058 0.00000 0.00170 0.00168 2.10366 A37 2.10053 0.00005 0.00000 0.00021 0.00018 2.10071 A38 1.87092 0.00016 0.00000 -0.00446 -0.00442 1.86649 A39 1.92531 -0.00012 0.00000 0.00168 0.00171 1.92703 A40 1.98289 -0.00008 0.00000 0.00160 0.00147 1.98436 A41 1.85333 0.00001 0.00000 0.00249 0.00247 1.85581 A42 1.90914 -0.00016 0.00000 -0.00225 -0.00212 1.90702 A43 1.91717 0.00019 0.00000 0.00085 0.00079 1.91795 A44 1.98367 -0.00008 0.00000 -0.00469 -0.00473 1.97894 A45 1.87646 -0.00005 0.00000 0.00261 0.00261 1.87907 A46 1.91887 0.00026 0.00000 0.00175 0.00177 1.92064 A47 1.90725 0.00004 0.00000 -0.00168 -0.00156 1.90569 A48 1.91959 -0.00014 0.00000 0.00325 0.00316 1.92275 A49 1.85291 -0.00001 0.00000 -0.00107 -0.00108 1.85183 D1 -0.05078 0.00040 0.00000 0.00447 0.00457 -0.04621 D2 2.56942 0.00060 0.00000 0.02709 0.02731 2.59673 D3 -1.85530 0.00075 0.00000 -0.01302 -0.01268 -1.86798 D4 -2.62987 0.00004 0.00000 -0.01634 -0.01643 -2.64630 D5 -0.00967 0.00024 0.00000 0.00629 0.00631 -0.00336 D6 1.84880 0.00039 0.00000 -0.03382 -0.03368 1.81512 D7 1.80066 -0.00010 0.00000 -0.03581 -0.03592 1.76474 D8 -1.86232 0.00010 0.00000 -0.01318 -0.01318 -1.87550 D9 -0.00386 0.00025 0.00000 -0.05329 -0.05317 -0.05702 D10 0.04823 -0.00057 0.00000 -0.02986 -0.02976 0.01847 D11 -3.06114 -0.00078 0.00000 -0.05464 -0.05453 -3.11566 D12 -2.56699 -0.00092 0.00000 -0.05266 -0.05255 -2.61954 D13 0.60682 -0.00112 0.00000 -0.07744 -0.07731 0.52951 D14 1.99485 -0.00029 0.00000 -0.02668 -0.02703 1.96781 D15 -1.11453 -0.00049 0.00000 -0.05146 -0.05179 -1.16632 D16 -1.03849 0.00031 0.00000 0.04983 0.04974 -0.98875 D17 3.11802 0.00085 0.00000 0.04967 0.04962 -3.11555 D18 1.07412 -0.00017 0.00000 0.05143 0.05127 1.12540 D19 1.19754 -0.00005 0.00000 0.04671 0.04690 1.24444 D20 -0.92914 0.00048 0.00000 0.04654 0.04678 -0.88235 D21 -2.97304 -0.00053 0.00000 0.04831 0.04844 -2.92460 D22 -2.97807 -0.00047 0.00000 0.04500 0.04499 -2.93308 D23 1.17844 0.00006 0.00000 0.04483 0.04487 1.22331 D24 -0.86546 -0.00096 0.00000 0.04660 0.04653 -0.81893 D25 -0.03230 0.00033 0.00000 0.01930 0.01927 -0.01303 D26 3.09757 0.00031 0.00000 0.02301 0.02290 3.12046 D27 2.62231 0.00053 0.00000 0.03879 0.03894 2.66125 D28 -0.53100 0.00051 0.00000 0.04250 0.04256 -0.48844 D29 -1.98543 0.00034 0.00000 0.03209 0.03236 -1.95307 D30 1.14444 0.00031 0.00000 0.03580 0.03599 1.18043 D31 1.03803 0.00015 0.00000 0.04925 0.04930 1.08733 D32 -3.13650 0.00019 0.00000 0.05162 0.05160 -3.08490 D33 -1.06737 -0.00039 0.00000 0.05082 0.05086 -1.01651 D34 -1.19351 0.00039 0.00000 0.04178 0.04182 -1.15170 D35 0.91514 0.00043 0.00000 0.04415 0.04412 0.95926 D36 2.98427 -0.00015 0.00000 0.04335 0.04337 3.02765 D37 2.98164 0.00064 0.00000 0.03583 0.03591 3.01755 D38 -1.19289 0.00068 0.00000 0.03820 0.03821 -1.15468 D39 0.87624 0.00011 0.00000 0.03740 0.03747 0.91371 D40 0.06269 -0.00074 0.00000 -0.03814 -0.03803 0.02466 D41 -3.06968 -0.00070 0.00000 -0.04105 -0.04088 -3.11055 D42 -0.06862 0.00086 0.00000 0.04196 0.04189 -0.02672 D43 3.04756 0.00104 0.00000 0.06155 0.06144 3.10900 D44 1.21452 -0.00040 0.00000 -0.01127 -0.01158 1.20294 D45 -1.76090 -0.00007 0.00000 -0.01243 -0.01265 -1.77355 D46 2.98645 -0.00080 0.00000 -0.01756 -0.01763 2.96882 D47 0.01103 -0.00047 0.00000 -0.01872 -0.01870 -0.00766 D48 -0.58144 -0.00042 0.00000 -0.00654 -0.00657 -0.58801 D49 2.72633 -0.00009 0.00000 -0.00770 -0.00763 2.71869 D50 -1.15716 0.00003 0.00000 -0.01197 -0.01167 -1.16883 D51 3.01285 0.00007 0.00000 -0.00872 -0.00854 3.00431 D52 1.00305 -0.00002 0.00000 -0.00979 -0.00962 0.99343 D53 0.56412 0.00014 0.00000 -0.00189 -0.00183 0.56229 D54 -1.54906 0.00018 0.00000 0.00137 0.00130 -1.54776 D55 2.72433 0.00010 0.00000 0.00030 0.00022 2.72455 D56 -2.97827 0.00016 0.00000 0.00728 0.00744 -2.97083 D57 1.19173 0.00020 0.00000 0.01053 0.01057 1.20231 D58 -0.81807 0.00011 0.00000 0.00946 0.00949 -0.80858 D59 -1.19081 0.00004 0.00000 -0.00737 -0.00710 -1.19791 D60 1.78962 -0.00005 0.00000 -0.01592 -0.01576 1.77387 D61 -2.91462 -0.00069 0.00000 -0.00570 -0.00564 -2.92026 D62 0.06581 -0.00078 0.00000 -0.01425 -0.01429 0.05151 D63 0.58514 0.00043 0.00000 0.01312 0.01314 0.59828 D64 -2.71762 0.00034 0.00000 0.00457 0.00449 -2.71313 D65 -3.02407 0.00000 0.00000 -0.01761 -0.01776 -3.04183 D66 -1.01349 0.00004 0.00000 -0.01627 -0.01641 -1.02990 D67 1.14792 0.00015 0.00000 -0.01268 -0.01295 1.13497 D68 1.55913 -0.00080 0.00000 -0.02565 -0.02558 1.53355 D69 -2.71348 -0.00076 0.00000 -0.02431 -0.02423 -2.73771 D70 -0.55207 -0.00066 0.00000 -0.02072 -0.02076 -0.57283 D71 -1.23691 0.00017 0.00000 -0.00899 -0.00903 -1.24594 D72 0.77366 0.00021 0.00000 -0.00765 -0.00767 0.76599 D73 2.93508 0.00031 0.00000 -0.00406 -0.00421 2.93086 D74 -0.00542 0.00023 0.00000 -0.00102 -0.00105 -0.00647 D75 -2.98599 0.00027 0.00000 0.00738 0.00745 -2.97854 D76 2.97115 -0.00012 0.00000 0.00019 0.00007 2.97122 D77 -0.00942 -0.00008 0.00000 0.00859 0.00857 -0.00086 D78 -0.00704 0.00000 0.00000 0.01294 0.01294 0.00590 D79 2.08881 -0.00009 0.00000 0.01199 0.01206 2.10087 D80 -2.16685 -0.00017 0.00000 0.01158 0.01165 -2.15520 D81 -2.09665 -0.00003 0.00000 0.01915 0.01909 -2.07756 D82 -0.00080 -0.00013 0.00000 0.01820 0.01821 0.01741 D83 2.02672 -0.00021 0.00000 0.01779 0.01780 2.04453 D84 2.15880 -0.00006 0.00000 0.01696 0.01688 2.17568 D85 -2.02854 -0.00016 0.00000 0.01601 0.01600 -2.01254 D86 -0.00102 -0.00024 0.00000 0.01560 0.01559 0.01458 Item Value Threshold Converged? Maximum Force 0.007850 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.124330 0.001800 NO RMS Displacement 0.029832 0.001200 NO Predicted change in Energy=-6.360448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.399654 8.821633 -1.887900 2 6 0 -8.824298 10.165005 -1.994327 3 8 0 -9.337698 9.448060 0.188222 4 1 0 -9.154182 10.661735 -2.909843 5 1 0 -8.383957 8.090664 -2.700753 6 6 0 -9.401463 10.543060 -0.674895 7 6 0 -8.714008 8.381753 -0.500560 8 8 0 -9.888331 11.560610 -0.208487 9 8 0 -8.550556 7.354409 0.135949 10 6 0 -6.233814 8.841461 -1.826193 11 6 0 -7.049814 11.425862 -1.912243 12 6 0 -6.127535 9.524313 -3.037022 13 6 0 -6.545826 10.858089 -3.075526 14 1 0 -7.578036 12.392536 -1.945141 15 1 0 -6.073933 7.751513 -1.773756 16 6 0 -6.491801 11.019406 -0.592149 17 1 0 -5.611734 11.691704 -0.386760 18 1 0 -7.237285 11.215888 0.225839 19 6 0 -6.037544 9.568000 -0.540946 20 1 0 -4.939937 9.532306 -0.292504 21 1 0 -6.563553 9.026433 0.292045 22 1 0 -5.874983 8.994273 -3.966637 23 1 0 -6.624923 11.388201 -4.035467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412904 0.000000 3 O 2.362757 2.353956 0.000000 4 H 2.235991 1.092581 3.332370 0.000000 5 H 1.093294 2.235135 3.331414 2.692094 0.000000 6 C 2.332020 1.488941 1.395730 2.251716 3.339710 7 C 1.488968 2.328839 1.414361 3.346149 2.243773 8 O 3.540986 2.503818 2.218883 2.940115 4.529354 9 O 2.504293 3.537296 2.237342 4.536477 2.935423 10 C 2.166809 2.913871 3.749656 3.607803 2.439604 11 C 2.933371 2.178368 3.682127 2.451011 3.677666 12 C 2.641356 2.961457 4.551171 3.235814 2.694414 13 C 2.999047 2.615490 4.520484 2.620977 3.343325 14 H 3.664653 2.552936 4.039504 2.531908 4.441460 15 H 2.562648 3.665802 4.168907 4.387256 2.512083 16 C 3.185762 2.852481 3.343238 3.547944 4.074800 17 H 4.273550 3.903287 4.387180 4.469421 5.099733 18 H 3.398743 2.924398 2.745609 3.716730 4.432474 19 C 2.819737 3.199176 3.381876 4.064648 3.514676 20 H 3.875563 4.287746 4.424759 5.087822 4.442890 21 H 2.857511 3.410983 2.807922 4.431439 3.625793 22 H 3.274891 3.736185 5.427630 3.827582 2.951935 23 H 3.788005 3.240326 5.381714 2.862155 3.968553 6 7 8 9 10 6 C 0.000000 7 C 2.274695 0.000000 8 O 1.220649 3.401392 0.000000 9 O 3.398383 1.219548 4.427234 0.000000 10 C 3.775569 2.849561 4.833863 3.380624 0.000000 11 C 2.800110 3.745529 3.313324 4.798337 2.711528 12 C 4.163663 3.798543 5.127445 4.543926 1.394163 13 C 3.743919 4.178960 4.459348 5.158322 2.392692 14 H 2.891188 4.411760 3.007579 5.537098 3.798844 15 H 4.480255 2.998038 5.613280 3.152512 1.102859 16 C 2.949557 3.450190 3.460710 4.266240 2.516518 17 H 3.970447 4.537933 4.282318 5.265171 3.253127 18 H 2.438788 3.277299 2.708416 4.079679 3.294797 19 C 3.504944 2.927845 4.348515 3.416637 1.489376 20 H 4.590540 3.951035 5.348614 4.238323 2.122165 21 H 3.359890 2.380817 4.210312 2.601578 2.151714 22 H 5.066593 4.522050 6.067679 5.165177 2.175687 23 H 4.440369 5.089064 5.032428 6.113939 3.394074 11 12 13 14 15 11 C 0.000000 12 C 2.394079 0.000000 13 C 1.389100 1.398359 0.000000 14 H 1.102071 3.394534 2.167431 0.000000 15 H 3.804255 2.177506 3.401191 4.881679 0.000000 16 C 1.489709 2.888840 2.489198 2.212687 3.499990 17 H 2.113255 3.462300 2.965958 2.605007 4.202676 18 H 2.156531 3.839170 3.391923 2.492743 4.165772 19 C 2.521269 2.498080 2.889079 3.510397 2.195625 20 H 3.265071 2.990457 3.475887 4.227492 2.579007 21 H 3.294327 3.394213 3.833511 4.167112 2.476425 22 H 3.393138 1.099504 2.172077 4.305232 2.528391 23 H 2.165648 2.172179 1.099437 2.507305 4.317919 16 17 18 19 20 16 C 0.000000 17 H 1.126360 0.000000 18 H 1.124035 1.801137 0.000000 19 C 1.521693 2.171452 2.177813 0.000000 20 H 2.170146 2.263447 2.894984 1.125939 0.000000 21 H 2.181488 2.910396 2.291726 1.124213 1.798259 22 H 3.983566 4.490095 4.936425 3.477204 3.829235 23 H 3.465569 3.798912 4.308527 3.983694 4.504808 21 22 23 21 H 0.000000 22 H 4.314108 0.000000 23 H 4.930423 2.509589 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 0.289255 0.705616 -1.111831 2 6 0 0.287743 -0.707267 -1.104362 3 8 0 2.090058 -0.010318 0.239897 4 1 0 -0.075663 -1.351530 -1.908474 5 1 0 -0.035920 1.340078 -1.940692 6 6 0 1.421269 -1.137448 -0.240065 7 6 0 1.422093 1.137235 -0.247302 8 8 0 1.863674 -2.214671 0.125791 9 8 0 1.868307 2.212549 0.115864 10 6 0 -1.400374 1.350475 0.081639 11 6 0 -1.336266 -1.357986 0.193500 12 6 0 -2.317435 0.638853 -0.690555 13 6 0 -2.283231 -0.757619 -0.626509 14 1 0 -1.135519 -2.438955 0.117549 15 1 0 -1.271800 2.437973 -0.049188 16 6 0 -0.941832 -0.698056 1.469488 17 1 0 -1.662982 -1.052357 2.258856 18 1 0 0.076749 -1.046694 1.792597 19 6 0 -0.973006 0.822030 1.406910 20 1 0 -1.695830 1.209421 2.178398 21 1 0 0.032574 1.241990 1.683126 22 1 0 -2.939049 1.145386 -1.442838 23 1 0 -2.878160 -1.360799 -1.327220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210776 0.8851507 0.6790111 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9508425236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498703135845E-01 A.U. after 15 cycles Convg = 0.3117D-08 -V/T = 0.9997 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 -0.002458522 0.002735571 -0.000470905 2 6 -0.000030264 -0.002305638 0.001057214 3 8 0.003179952 -0.010960022 0.006155228 4 1 0.000644024 0.000234212 0.000433219 5 1 0.001732948 0.000584989 0.000105546 6 6 -0.000399381 0.006271610 -0.006094836 7 6 -0.000527156 0.001228406 -0.000421041 8 8 -0.001603504 0.003383007 -0.000418612 9 8 -0.000879004 -0.000709446 0.000578107 10 6 0.000287747 -0.001673260 0.000136055 11 6 -0.002778211 -0.000013497 0.003198481 12 6 0.000491896 0.000683917 0.001176540 13 6 0.002060552 -0.002488413 -0.005061804 14 1 0.000807248 0.000664596 0.000817251 15 1 -0.000515179 0.000106454 -0.001408714 16 6 -0.000283031 0.001130660 0.000657238 17 1 0.000081431 -0.000166169 0.000334720 18 1 -0.000305484 0.000133260 -0.000272063 19 6 0.000005686 0.001103612 -0.000246505 20 1 0.000116758 0.000019358 -0.000403402 21 1 0.000384203 0.000355029 0.000376981 22 1 -0.000028611 -0.000074602 0.000377445 23 1 0.000015903 -0.000243635 -0.000606145 ------------------------------------------------------------------- Cartesian Forces: Max 0.010960022 RMS 0.002266067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010525087 RMS 0.001116945 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.08352 -0.00380 0.00092 0.00508 0.00790 Eigenvalues --- 0.00932 0.01453 0.01567 0.01827 0.01872 Eigenvalues --- 0.02355 0.02478 0.02711 0.03160 0.03213 Eigenvalues --- 0.03442 0.03527 0.03653 0.03779 0.03887 Eigenvalues --- 0.03993 0.04274 0.04828 0.05371 0.06087 Eigenvalues --- 0.06773 0.07101 0.07447 0.07570 0.08529 Eigenvalues --- 0.08733 0.08934 0.09297 0.09731 0.10497 Eigenvalues --- 0.12376 0.12694 0.14480 0.16447 0.20790 Eigenvalues --- 0.24484 0.27342 0.27785 0.29215 0.30713 Eigenvalues --- 0.32243 0.32315 0.32348 0.32881 0.33634 Eigenvalues --- 0.34261 0.37283 0.37411 0.37471 0.37772 Eigenvalues --- 0.39562 0.39775 0.41345 0.46871 0.48329 Eigenvalues --- 0.58855 0.92681 0.942371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 D7 1 0.49252 0.43860 0.21919 0.19844 -0.16513 D4 D64 D2 D28 D49 1 -0.15849 -0.15423 0.15417 0.15206 0.14758 RFO step: Lambda0=2.434154106D-05 Lambda=-3.81335287D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.01974023 RMS(Int)= 0.00047188 Iteration 2 RMS(Cart)= 0.00038713 RMS(Int)= 0.00022130 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67000 -0.00092 0.00000 -0.00316 -0.00313 2.66687 R2 2.06603 -0.00026 0.00000 0.00260 0.00264 2.06867 R3 2.81374 0.00089 0.00000 0.00495 0.00497 2.81872 R4 4.09468 0.00059 0.00000 -0.09499 -0.09507 3.99960 R5 2.06468 -0.00037 0.00000 0.00013 0.00011 2.06479 R6 2.81369 -0.00017 0.00000 -0.00804 -0.00797 2.80572 R7 4.11652 0.00037 0.00000 0.04753 0.04754 4.16406 R8 2.63755 0.01053 0.00000 0.03834 0.03820 2.67575 R9 2.67276 -0.00227 0.00000 -0.01462 -0.01479 2.65797 R10 4.63174 -0.00018 0.00000 0.01912 0.01916 4.65090 R11 4.61018 -0.00039 0.00000 0.02068 0.02060 4.63078 R12 2.30669 0.00330 0.00000 0.00078 0.00078 2.30748 R13 2.30461 0.00078 0.00000 0.00168 0.00168 2.30630 R14 2.63459 -0.00082 0.00000 0.00811 0.00809 2.64268 R15 2.08410 -0.00025 0.00000 -0.00076 -0.00076 2.08334 R16 2.81451 0.00118 0.00000 0.00497 0.00508 2.81959 R17 2.62502 0.00505 0.00000 0.01617 0.01635 2.64137 R18 2.08261 0.00017 0.00000 -0.00013 -0.00013 2.08248 R19 2.81514 -0.00013 0.00000 -0.00401 -0.00413 2.81101 R20 2.64252 -0.00146 0.00000 -0.00467 -0.00449 2.63802 R21 2.07776 -0.00029 0.00000 -0.00084 -0.00084 2.07692 R22 2.07763 0.00041 0.00000 0.00028 0.00028 2.07791 R23 2.12851 0.00003 0.00000 0.00100 0.00100 2.12951 R24 2.12412 0.00003 0.00000 -0.00026 -0.00026 2.12386 R25 2.87558 0.00042 0.00000 0.00022 0.00020 2.87578 R26 2.12772 0.00002 0.00000 -0.00089 -0.00089 2.12682 R27 2.12445 -0.00007 0.00000 0.00028 0.00028 2.12474 A1 2.19445 -0.00024 0.00000 -0.02741 -0.02889 2.16556 A2 1.86254 0.00111 0.00000 0.00052 0.00039 1.86293 A3 1.86906 0.00021 0.00000 0.01134 0.01128 1.88034 A4 2.09238 -0.00065 0.00000 -0.01102 -0.01217 2.08021 A5 1.58374 -0.00043 0.00000 0.05690 0.05770 1.64143 A6 1.75910 -0.00026 0.00000 -0.00400 -0.00403 1.75507 A7 2.19707 -0.00032 0.00000 -0.00111 -0.00152 2.19555 A8 1.86624 0.00082 0.00000 0.00668 0.00652 1.87277 A9 1.87828 0.00006 0.00000 -0.00695 -0.00716 1.87112 A10 2.10606 -0.00042 0.00000 0.01600 0.01556 2.12162 A11 1.58517 -0.00018 0.00000 -0.01280 -0.01274 1.57243 A12 1.70662 -0.00008 0.00000 -0.02258 -0.02226 1.68436 A13 1.88648 -0.00138 0.00000 -0.00243 -0.00277 1.88371 A14 1.90825 -0.00169 0.00000 -0.00816 -0.00817 1.90008 A15 2.35304 -0.00113 0.00000 0.00030 0.00030 2.35334 A16 2.02187 0.00283 0.00000 0.00788 0.00788 2.02975 A17 1.90088 0.00115 0.00000 0.00444 0.00436 1.90525 A18 2.35586 0.00004 0.00000 -0.00522 -0.00518 2.35068 A19 2.02642 -0.00119 0.00000 0.00076 0.00079 2.02722 A20 1.62677 0.00036 0.00000 0.01056 0.01048 1.63725 A21 1.70845 -0.00006 0.00000 0.00088 0.00097 1.70941 A22 1.73226 -0.00038 0.00000 0.01830 0.01843 1.75068 A23 2.11099 -0.00108 0.00000 0.00298 0.00292 2.11391 A24 2.09496 -0.00005 0.00000 -0.00819 -0.00840 2.08657 A25 2.00641 0.00113 0.00000 -0.00654 -0.00678 1.99963 A26 1.59821 0.00006 0.00000 -0.02191 -0.02186 1.57635 A27 1.68720 0.00033 0.00000 -0.00363 -0.00366 1.68354 A28 1.75239 0.00007 0.00000 0.00436 0.00435 1.75674 A29 2.10298 0.00031 0.00000 0.00352 0.00338 2.10636 A30 2.08825 0.00007 0.00000 -0.00189 -0.00202 2.08623 A31 2.03232 -0.00054 0.00000 0.00621 0.00622 2.03853 A32 2.05814 0.00110 0.00000 0.00135 0.00130 2.05944 A33 2.11262 -0.00081 0.00000 -0.00330 -0.00333 2.10929 A34 2.10045 -0.00033 0.00000 -0.00025 -0.00026 2.10019 A35 2.06613 -0.00116 0.00000 -0.00256 -0.00245 2.06368 A36 2.10366 0.00107 0.00000 -0.00001 -0.00017 2.10349 A37 2.10071 0.00008 0.00000 -0.00073 -0.00089 2.09982 A38 1.86649 0.00036 0.00000 -0.00287 -0.00283 1.86366 A39 1.92703 -0.00009 0.00000 0.00058 0.00056 1.92759 A40 1.98436 -0.00049 0.00000 -0.00067 -0.00072 1.98364 A41 1.85581 -0.00007 0.00000 0.00226 0.00226 1.85807 A42 1.90702 -0.00012 0.00000 -0.00397 -0.00398 1.90305 A43 1.91795 0.00043 0.00000 0.00456 0.00458 1.92254 A44 1.97894 0.00032 0.00000 0.00200 0.00219 1.98113 A45 1.87907 -0.00031 0.00000 0.00235 0.00225 1.88131 A46 1.92064 0.00029 0.00000 -0.00090 -0.00093 1.91971 A47 1.90569 0.00009 0.00000 0.00326 0.00326 1.90896 A48 1.92275 -0.00044 0.00000 -0.00496 -0.00509 1.91766 A49 1.85183 0.00003 0.00000 -0.00176 -0.00172 1.85011 D1 -0.04621 0.00020 0.00000 -0.11391 -0.11333 -0.15954 D2 2.59673 0.00029 0.00000 -0.06513 -0.06462 2.53211 D3 -1.86798 0.00056 0.00000 -0.09047 -0.08974 -1.95772 D4 -2.64630 -0.00007 0.00000 -0.04229 -0.04242 -2.68872 D5 -0.00336 0.00002 0.00000 0.00649 0.00630 0.00294 D6 1.81512 0.00029 0.00000 -0.01885 -0.01883 1.79629 D7 1.76474 -0.00032 0.00000 -0.04266 -0.04270 1.72205 D8 -1.87550 -0.00023 0.00000 0.00612 0.00602 -1.86948 D9 -0.05702 0.00003 0.00000 -0.01923 -0.01911 -0.07613 D10 0.01847 -0.00024 0.00000 -0.02614 -0.02622 -0.00775 D11 -3.11566 -0.00035 0.00000 -0.02265 -0.02274 -3.13840 D12 -2.61954 -0.00060 0.00000 0.04684 0.04705 -2.57249 D13 0.52951 -0.00071 0.00000 0.05033 0.05053 0.58004 D14 1.96781 0.00024 0.00000 -0.01516 -0.01537 1.95245 D15 -1.16632 0.00013 0.00000 -0.01168 -0.01188 -1.17821 D16 -0.98875 -0.00032 0.00000 0.01409 0.01395 -0.97481 D17 -3.11555 0.00072 0.00000 0.00882 0.00869 -3.10685 D18 1.12540 -0.00035 0.00000 0.01105 0.01103 1.13642 D19 1.24444 -0.00070 0.00000 0.01023 0.01061 1.25504 D20 -0.88235 0.00035 0.00000 0.00496 0.00535 -0.87700 D21 -2.92460 -0.00073 0.00000 0.00719 0.00768 -2.91691 D22 -2.93308 -0.00150 0.00000 0.01145 0.01150 -2.92158 D23 1.22331 -0.00045 0.00000 0.00619 0.00624 1.22955 D24 -0.81893 -0.00153 0.00000 0.00841 0.00857 -0.81036 D25 -0.01303 0.00030 0.00000 0.01583 0.01577 0.00274 D26 3.12046 0.00026 0.00000 0.01880 0.01863 3.13909 D27 2.66125 0.00039 0.00000 0.05584 0.05625 2.71750 D28 -0.48844 0.00036 0.00000 0.05881 0.05911 -0.42933 D29 -1.95307 0.00004 0.00000 0.03012 0.03023 -1.92284 D30 1.18043 0.00001 0.00000 0.03309 0.03309 1.21352 D31 1.08733 -0.00049 0.00000 0.01787 0.01770 1.10503 D32 -3.08490 -0.00013 0.00000 0.01771 0.01763 -3.06726 D33 -1.01651 -0.00058 0.00000 0.02422 0.02413 -0.99238 D34 -1.15170 -0.00008 0.00000 0.02626 0.02632 -1.12538 D35 0.95926 0.00028 0.00000 0.02611 0.02626 0.98552 D36 3.02765 -0.00017 0.00000 0.03261 0.03275 3.06040 D37 3.01755 0.00039 0.00000 0.01443 0.01443 3.03198 D38 -1.15468 0.00075 0.00000 0.01428 0.01437 -1.14031 D39 0.91371 0.00029 0.00000 0.02078 0.02086 0.93457 D40 0.02466 -0.00047 0.00000 -0.03234 -0.03226 -0.00760 D41 -3.11055 -0.00043 0.00000 -0.03466 -0.03450 3.13813 D42 -0.02672 0.00047 0.00000 0.03628 0.03618 0.00946 D43 3.10900 0.00056 0.00000 0.03350 0.03339 -3.14080 D44 1.20294 -0.00045 0.00000 0.01376 0.01376 1.21670 D45 -1.77355 -0.00017 0.00000 0.02878 0.02874 -1.74481 D46 2.96882 -0.00049 0.00000 0.02189 0.02200 2.99082 D47 -0.00766 -0.00021 0.00000 0.03691 0.03698 0.02932 D48 -0.58801 -0.00022 0.00000 -0.01250 -0.01244 -0.60045 D49 2.71869 0.00006 0.00000 0.00251 0.00254 2.72123 D50 -1.16883 0.00015 0.00000 -0.00711 -0.00694 -1.17576 D51 3.00431 0.00005 0.00000 -0.01411 -0.01402 2.99029 D52 0.99343 0.00003 0.00000 -0.01285 -0.01273 0.98070 D53 0.56229 0.00033 0.00000 0.01447 0.01443 0.57672 D54 -1.54776 0.00023 0.00000 0.00747 0.00735 -1.54040 D55 2.72455 0.00021 0.00000 0.00873 0.00864 2.73319 D56 -2.97083 0.00010 0.00000 -0.01575 -0.01559 -2.98642 D57 1.20231 0.00001 0.00000 -0.02275 -0.02267 1.17964 D58 -0.80858 -0.00001 0.00000 -0.02149 -0.02138 -0.82996 D59 -1.19791 0.00007 0.00000 0.01332 0.01322 -1.18469 D60 1.77387 0.00001 0.00000 -0.00869 -0.00874 1.76513 D61 -2.92026 -0.00039 0.00000 0.03028 0.03026 -2.89000 D62 0.05151 -0.00045 0.00000 0.00827 0.00830 0.05981 D63 0.59828 0.00020 0.00000 0.00516 0.00517 0.60345 D64 -2.71313 0.00014 0.00000 -0.01685 -0.01680 -2.72992 D65 -3.04183 -0.00011 0.00000 -0.03412 -0.03409 -3.07593 D66 -1.02990 -0.00004 0.00000 -0.03274 -0.03271 -1.06261 D67 1.13497 0.00009 0.00000 -0.02676 -0.02674 1.10824 D68 1.53355 -0.00024 0.00000 -0.01038 -0.01039 1.52315 D69 -2.73771 -0.00017 0.00000 -0.00900 -0.00900 -2.74671 D70 -0.57283 -0.00004 0.00000 -0.00302 -0.00304 -0.57587 D71 -1.24594 0.00015 0.00000 -0.03403 -0.03402 -1.27996 D72 0.76599 0.00023 0.00000 -0.03265 -0.03263 0.73336 D73 2.93086 0.00035 0.00000 -0.02667 -0.02666 2.90420 D74 -0.00647 0.00023 0.00000 0.00448 0.00455 -0.00192 D75 -2.97854 0.00019 0.00000 0.02638 0.02639 -2.95215 D76 2.97122 -0.00010 0.00000 -0.01073 -0.01066 2.96056 D77 -0.00086 -0.00013 0.00000 0.01117 0.01118 0.01033 D78 0.00590 0.00005 0.00000 -0.00662 -0.00658 -0.00068 D79 2.10087 -0.00007 0.00000 -0.00004 0.00003 2.10089 D80 -2.15520 -0.00023 0.00000 -0.00310 -0.00306 -2.15826 D81 -2.07756 0.00000 0.00000 0.00023 0.00024 -2.07732 D82 0.01741 -0.00012 0.00000 0.00681 0.00684 0.02425 D83 2.04453 -0.00028 0.00000 0.00375 0.00376 2.04828 D84 2.17568 -0.00010 0.00000 -0.00280 -0.00279 2.17289 D85 -2.01254 -0.00022 0.00000 0.00377 0.00381 -2.00873 D86 0.01458 -0.00038 0.00000 0.00072 0.00072 0.01530 Item Value Threshold Converged? Maximum Force 0.010525 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.086639 0.001800 NO RMS Displacement 0.019772 0.001200 NO Predicted change in Energy=-5.072307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.378664 8.814370 -1.889112 2 6 0 -8.822945 10.148444 -2.009457 3 8 0 -9.295946 9.447572 0.193721 4 1 0 -9.123074 10.640821 -2.937545 5 1 0 -8.421279 8.078334 -2.698298 6 6 0 -9.400544 10.541373 -0.699344 7 6 0 -8.689148 8.382249 -0.495647 8 8 0 -9.914118 11.555870 -0.254334 9 8 0 -8.525728 7.353562 0.140410 10 6 0 -6.263351 8.842655 -1.824152 11 6 0 -7.042249 11.441339 -1.895146 12 6 0 -6.142501 9.532996 -3.034306 13 6 0 -6.542476 10.870004 -3.068821 14 1 0 -7.583654 12.400773 -1.922986 15 1 0 -6.098033 7.753999 -1.770274 16 6 0 -6.483572 11.024393 -0.581085 17 1 0 -5.590577 11.682745 -0.383580 18 1 0 -7.220160 11.231473 0.242144 19 6 0 -6.045421 9.567660 -0.538412 20 1 0 -4.947718 9.514883 -0.295638 21 1 0 -6.573942 9.033901 0.298223 22 1 0 -5.906225 9.000110 -3.966043 23 1 0 -6.633538 11.397389 -4.029371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411248 0.000000 3 O 2.362317 2.359860 0.000000 4 H 2.233670 1.092640 3.355377 0.000000 5 H 1.094690 2.218376 3.317172 2.667602 0.000000 6 C 2.332879 1.484725 1.415947 2.257526 3.319840 7 C 1.491601 2.330013 1.406536 3.354445 2.239596 8 O 3.542024 2.500392 2.242278 2.943244 4.504973 9 O 2.504905 3.538591 2.231805 4.542764 2.931632 10 C 2.116499 2.879399 3.692474 3.556833 2.450504 11 C 2.947374 2.203526 3.663007 2.461150 3.722443 12 C 2.613105 2.934940 4.513498 3.181266 2.724293 13 C 2.998155 2.615997 4.499898 2.594078 3.385352 14 H 3.673619 2.572218 4.016688 2.548838 4.470594 15 H 2.517894 3.635343 4.117294 4.341329 2.522675 16 C 3.191632 2.877533 3.316041 3.559073 4.112975 17 H 4.274066 3.930109 4.365665 4.481839 5.134450 18 H 3.424438 2.968430 2.737432 3.752382 4.475620 19 C 2.799261 3.196235 3.334119 4.047155 3.539478 20 H 3.847243 4.284385 4.376196 5.067643 4.461175 21 H 2.844231 3.409634 2.755240 4.421590 3.647588 22 H 3.234362 3.695153 5.384613 3.754711 2.963502 23 H 3.781291 3.230080 5.359543 2.821749 3.997987 6 7 8 9 10 6 C 0.000000 7 C 2.282409 0.000000 8 O 1.221064 3.410374 0.000000 9 O 3.410663 1.220439 4.443291 0.000000 10 C 3.740697 2.803817 4.811856 3.345930 0.000000 11 C 2.793106 3.745518 3.309534 4.801471 2.713831 12 C 4.133245 3.775502 5.103465 4.528634 1.398445 13 C 3.727059 4.173529 4.445190 5.157307 2.395257 14 H 2.873284 4.405445 2.988197 5.533484 3.796468 15 H 4.452294 2.955207 5.595963 3.115247 1.102455 16 C 2.959057 3.442788 3.486815 4.262154 2.520653 17 H 3.989773 4.528463 4.327333 5.256567 3.254840 18 H 2.473199 3.289428 2.758466 4.093049 3.300229 19 C 3.497266 2.897641 4.358956 3.393369 1.492063 20 H 4.587409 3.914226 5.369587 4.202809 2.125826 21 H 3.355188 2.351378 4.221661 2.580293 2.153489 22 H 5.025642 4.491109 6.030911 5.141583 2.177161 23 H 4.413407 5.079744 5.003821 6.109009 3.395098 11 12 13 14 15 11 C 0.000000 12 C 2.397708 0.000000 13 C 1.397751 1.395981 0.000000 14 H 1.102002 3.396484 2.177210 0.000000 15 H 3.808361 2.182793 3.404885 4.880871 0.000000 16 C 1.487522 2.891174 2.493218 2.214791 3.501184 17 H 2.109612 3.457223 2.962631 2.618720 4.197080 18 H 2.154926 3.844645 3.398882 2.487404 4.171549 19 C 2.518942 2.498022 2.888967 3.508523 2.193085 20 H 3.264463 2.987999 3.474212 4.233767 2.568753 21 H 3.290279 3.397203 3.835264 4.158018 2.478572 22 H 3.396876 1.099058 2.169407 4.307245 2.531993 23 H 2.173451 2.169616 1.099583 2.519198 4.320252 16 17 18 19 20 16 C 0.000000 17 H 1.126888 0.000000 18 H 1.123899 1.802975 0.000000 19 C 1.521798 2.168972 2.181182 0.000000 20 H 2.172314 2.262880 2.898255 1.125467 0.000000 21 H 2.177937 2.906585 2.291302 1.124363 1.796836 22 H 3.986100 4.486670 4.941077 3.477089 3.828264 23 H 3.471641 3.802761 4.314799 3.985045 4.508501 21 22 23 21 H 0.000000 22 H 4.316359 0.000000 23 H 4.931297 2.505981 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 -0.289542 -0.702490 -1.110828 2 6 0 -0.277598 0.708706 -1.112308 3 8 0 -2.064061 0.023737 0.269107 4 1 0 0.123563 1.343582 -1.905949 5 1 0 -0.023868 -1.319035 -1.975488 6 6 0 -1.395456 1.160650 -0.245967 7 6 0 -1.425930 -1.121548 -0.240262 8 8 0 -1.831601 2.247495 0.099782 9 8 0 -1.886931 -2.195436 0.111467 10 6 0 1.352449 -1.359922 0.051591 11 6 0 1.350855 1.348211 0.227356 12 6 0 2.291253 -0.650895 -0.704435 13 6 0 2.289888 0.742019 -0.611963 14 1 0 1.150458 2.429657 0.158633 15 1 0 1.212031 -2.444680 -0.086211 16 6 0 0.950490 0.670817 1.489722 17 1 0 1.689323 0.989783 2.278558 18 1 0 -0.056211 1.037150 1.829577 19 6 0 0.950951 -0.847988 1.394341 20 1 0 1.668796 -1.269450 2.151800 21 1 0 -0.062454 -1.248664 1.671217 22 1 0 2.892294 -1.155481 -1.473896 23 1 0 2.882643 1.345411 -1.314561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145685 0.8932112 0.6835650 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2971212329 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.495229000695E-01 A.U. after 19 cycles Convg = 0.3955D-08 -V/T = 0.9997 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 -0.000328704 -0.003711214 -0.000755301 2 6 0.002810243 0.007171713 0.002842599 3 8 -0.000999732 0.004493038 -0.001501356 4 1 -0.000959540 -0.000150663 0.001336214 5 1 0.003572822 -0.000233645 -0.000049550 6 6 -0.000165478 -0.001973847 0.000565745 7 6 -0.000147168 0.000501661 -0.000349702 8 8 0.000478876 -0.001981701 0.000431184 9 8 -0.000535250 -0.001142235 0.000182383 10 6 -0.003086441 -0.000827028 0.002077827 11 6 -0.004137143 -0.005908231 -0.003922336 12 6 0.000365175 0.002870723 -0.000231977 13 6 -0.001089122 -0.001545552 0.000381514 14 1 0.001526304 0.000465131 0.000452621 15 1 -0.000180104 -0.000417813 -0.001931984 16 6 0.001144815 0.001402559 0.000039593 17 1 -0.000133851 0.000023887 0.000719615 18 1 -0.000475135 -0.000313977 -0.000349853 19 6 -0.000257503 0.000584268 -0.000026471 20 1 0.000198607 0.000333385 -0.000650503 21 1 0.000761100 0.000167845 0.000509035 22 1 0.000846474 -0.000131938 0.000161526 23 1 0.000790756 0.000323634 0.000069178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007171713 RMS 0.001864392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003529184 RMS 0.000723443 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 22 23 24 25 27 28 29 30 Eigenvalues --- -0.08394 -0.00004 0.00151 0.00670 0.00815 Eigenvalues --- 0.00955 0.01526 0.01567 0.01834 0.01870 Eigenvalues --- 0.02388 0.02515 0.02718 0.03161 0.03259 Eigenvalues --- 0.03456 0.03533 0.03654 0.03784 0.03951 Eigenvalues --- 0.04000 0.04285 0.04823 0.05397 0.06065 Eigenvalues --- 0.06776 0.07104 0.07448 0.07584 0.08513 Eigenvalues --- 0.08724 0.08884 0.09315 0.09736 0.10503 Eigenvalues --- 0.12393 0.12702 0.14490 0.16453 0.20935 Eigenvalues --- 0.24810 0.27493 0.27867 0.29224 0.30734 Eigenvalues --- 0.32244 0.32321 0.32353 0.32990 0.33735 Eigenvalues --- 0.34269 0.37174 0.37302 0.37430 0.37709 Eigenvalues --- 0.39582 0.39785 0.41374 0.46931 0.48702 Eigenvalues --- 0.58927 0.92754 0.943061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.48742 0.44506 0.19689 0.19382 0.17383 D12 D3 A5 D64 D49 1 -0.15838 0.15662 -0.14377 -0.14244 0.14168 RFO step: Lambda0=1.514896203D-04 Lambda=-2.14775881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.01981567 RMS(Int)= 0.00029782 Iteration 2 RMS(Cart)= 0.00029218 RMS(Int)= 0.00012833 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66687 0.00324 0.00000 -0.00594 -0.00588 2.66100 R2 2.06867 0.00078 0.00000 -0.00226 -0.00226 2.06641 R3 2.81872 0.00009 0.00000 -0.00554 -0.00547 2.81324 R4 3.99960 -0.00062 0.00000 0.04605 0.04601 4.04562 R5 2.06479 -0.00024 0.00000 0.00094 0.00091 2.06570 R6 2.80572 -0.00081 0.00000 0.00599 0.00601 2.81174 R7 4.16406 -0.00177 0.00000 -0.05750 -0.05757 4.10649 R8 2.67575 -0.00353 0.00000 0.00527 0.00512 2.68087 R9 2.65797 0.00139 0.00000 -0.00064 -0.00075 2.65722 R10 4.65090 -0.00156 0.00000 -0.02773 -0.02768 4.62322 R11 4.63078 -0.00144 0.00000 -0.02653 -0.02652 4.60426 R12 2.30748 -0.00169 0.00000 -0.00027 -0.00027 2.30721 R13 2.30630 0.00099 0.00000 0.00050 0.00050 2.30679 R14 2.64268 0.00072 0.00000 -0.00141 -0.00146 2.64122 R15 2.08334 0.00029 0.00000 -0.00114 -0.00114 2.08220 R16 2.81959 0.00013 0.00000 -0.00129 -0.00124 2.81835 R17 2.64137 -0.00090 0.00000 0.00452 0.00455 2.64592 R18 2.08248 -0.00036 0.00000 0.00109 0.00109 2.08357 R19 2.81101 -0.00001 0.00000 0.00277 0.00281 2.81382 R20 2.63802 -0.00181 0.00000 0.00020 0.00019 2.63821 R21 2.07692 0.00011 0.00000 0.00011 0.00011 2.07703 R22 2.07791 0.00003 0.00000 -0.00013 -0.00013 2.07778 R23 2.12951 0.00003 0.00000 -0.00103 -0.00103 2.12848 R24 2.12386 0.00000 0.00000 0.00029 0.00029 2.12415 R25 2.87578 -0.00077 0.00000 0.00019 0.00029 2.87608 R26 2.12682 0.00004 0.00000 0.00069 0.00069 2.12751 R27 2.12474 -0.00006 0.00000 -0.00023 -0.00023 2.12451 A1 2.16556 0.00078 0.00000 0.01150 0.01080 2.17636 A2 1.86293 -0.00112 0.00000 0.00698 0.00683 1.86975 A3 1.88034 -0.00023 0.00000 -0.00190 -0.00200 1.87834 A4 2.08021 0.00034 0.00000 0.01690 0.01593 2.09614 A5 1.64143 -0.00072 0.00000 -0.03737 -0.03701 1.60442 A6 1.75507 0.00113 0.00000 -0.01600 -0.01593 1.73915 A7 2.19555 0.00005 0.00000 -0.00138 -0.00158 2.19397 A8 1.87277 -0.00016 0.00000 -0.00394 -0.00399 1.86877 A9 1.87112 -0.00072 0.00000 0.00560 0.00542 1.87653 A10 2.12162 -0.00027 0.00000 -0.00974 -0.01008 2.11154 A11 1.57243 0.00007 0.00000 0.01264 0.01274 1.58517 A12 1.68436 0.00159 0.00000 0.01386 0.01400 1.69836 A13 1.88371 0.00084 0.00000 -0.00087 -0.00097 1.88274 A14 1.90008 0.00080 0.00000 -0.00109 -0.00102 1.89906 A15 2.35334 0.00100 0.00000 -0.00315 -0.00318 2.35015 A16 2.02975 -0.00180 0.00000 0.00423 0.00419 2.03395 A17 1.90525 -0.00035 0.00000 -0.00108 -0.00095 1.90429 A18 2.35068 0.00004 0.00000 0.00180 0.00172 2.35240 A19 2.02722 0.00031 0.00000 -0.00065 -0.00073 2.02649 A20 1.63725 0.00002 0.00000 -0.00981 -0.00977 1.62748 A21 1.70941 -0.00014 0.00000 -0.01109 -0.01105 1.69837 A22 1.75068 0.00052 0.00000 0.00098 0.00089 1.75157 A23 2.11391 -0.00051 0.00000 0.00359 0.00346 2.11736 A24 2.08657 -0.00054 0.00000 -0.00286 -0.00297 2.08360 A25 1.99963 0.00086 0.00000 0.00788 0.00791 2.00754 A26 1.57635 0.00075 0.00000 0.01952 0.01958 1.59593 A27 1.68354 -0.00016 0.00000 0.01300 0.01305 1.69659 A28 1.75674 0.00057 0.00000 -0.00417 -0.00427 1.75247 A29 2.10636 0.00031 0.00000 -0.00461 -0.00495 2.10140 A30 2.08623 0.00008 0.00000 0.00032 0.00020 2.08643 A31 2.03853 -0.00077 0.00000 -0.00550 -0.00550 2.03304 A32 2.05944 0.00025 0.00000 -0.00145 -0.00148 2.05796 A33 2.10929 -0.00035 0.00000 0.00136 0.00136 2.11066 A34 2.10019 0.00012 0.00000 0.00109 0.00110 2.10129 A35 2.06368 -0.00003 0.00000 0.00005 0.00011 2.06379 A36 2.10349 0.00009 0.00000 0.00030 0.00027 2.10376 A37 2.09982 0.00007 0.00000 0.00008 0.00005 2.09987 A38 1.86366 0.00026 0.00000 0.00640 0.00645 1.87011 A39 1.92759 -0.00013 0.00000 -0.00104 -0.00102 1.92657 A40 1.98364 -0.00004 0.00000 -0.00187 -0.00200 1.98165 A41 1.85807 -0.00001 0.00000 -0.00381 -0.00382 1.85425 A42 1.90305 -0.00017 0.00000 0.00231 0.00233 1.90538 A43 1.92254 0.00010 0.00000 -0.00183 -0.00179 1.92075 A44 1.98113 -0.00021 0.00000 0.00095 0.00084 1.98197 A45 1.88131 -0.00006 0.00000 -0.00574 -0.00573 1.87559 A46 1.91971 0.00038 0.00000 0.00045 0.00050 1.92021 A47 1.90896 -0.00010 0.00000 -0.00318 -0.00315 1.90580 A48 1.91766 0.00005 0.00000 0.00223 0.00225 1.91991 A49 1.85011 -0.00006 0.00000 0.00541 0.00540 1.85551 D1 -0.15954 0.00104 0.00000 0.08382 0.08388 -0.07566 D2 2.53211 0.00007 0.00000 0.04706 0.04712 2.57924 D3 -1.95772 0.00150 0.00000 0.06319 0.06332 -1.89440 D4 -2.68872 0.00103 0.00000 0.02315 0.02311 -2.66561 D5 0.00294 0.00006 0.00000 -0.01361 -0.01365 -0.01070 D6 1.79629 0.00149 0.00000 0.00253 0.00255 1.79884 D7 1.72205 0.00033 0.00000 0.03900 0.03901 1.76106 D8 -1.86948 -0.00064 0.00000 0.00225 0.00225 -1.86723 D9 -0.07613 0.00079 0.00000 0.01838 0.01845 -0.05768 D10 -0.00775 -0.00006 0.00000 0.00889 0.00899 0.00124 D11 -3.13840 -0.00025 0.00000 0.00011 0.00026 -3.13814 D12 -2.57249 -0.00029 0.00000 -0.04622 -0.04649 -2.61898 D13 0.58004 -0.00048 0.00000 -0.05499 -0.05522 0.52482 D14 1.95245 -0.00022 0.00000 0.00266 0.00258 1.95502 D15 -1.17821 -0.00042 0.00000 -0.00612 -0.00615 -1.18435 D16 -0.97481 -0.00018 0.00000 -0.01679 -0.01678 -0.99159 D17 -3.10685 0.00036 0.00000 -0.01659 -0.01665 -3.12351 D18 1.13642 -0.00063 0.00000 -0.02204 -0.02212 1.11430 D19 1.25504 0.00028 0.00000 -0.02192 -0.02196 1.23308 D20 -0.87700 0.00081 0.00000 -0.02171 -0.02183 -0.89883 D21 -2.91691 -0.00017 0.00000 -0.02716 -0.02730 -2.94421 D22 -2.92158 0.00066 0.00000 -0.01717 -0.01705 -2.93864 D23 1.22955 0.00119 0.00000 -0.01697 -0.01692 1.21263 D24 -0.81036 0.00021 0.00000 -0.02241 -0.02239 -0.83275 D25 0.00274 -0.00003 0.00000 0.01406 0.01400 0.01674 D26 3.13909 0.00020 0.00000 0.01166 0.01156 -3.13254 D27 2.71750 -0.00085 0.00000 -0.01828 -0.01811 2.69939 D28 -0.42933 -0.00062 0.00000 -0.02069 -0.02055 -0.44988 D29 -1.92284 0.00018 0.00000 0.00379 0.00390 -1.91894 D30 1.21352 0.00041 0.00000 0.00139 0.00145 1.21497 D31 1.10503 -0.00050 0.00000 -0.01933 -0.01938 1.08565 D32 -3.06726 -0.00010 0.00000 -0.02038 -0.02030 -3.08756 D33 -0.99238 -0.00081 0.00000 -0.02349 -0.02343 -1.01582 D34 -1.12538 -0.00040 0.00000 -0.02417 -0.02418 -1.14955 D35 0.98552 0.00000 0.00000 -0.02522 -0.02510 0.96042 D36 3.06040 -0.00071 0.00000 -0.02833 -0.02823 3.03216 D37 3.03198 -0.00025 0.00000 -0.01706 -0.01704 3.01495 D38 -1.14031 0.00015 0.00000 -0.01811 -0.01796 -1.15827 D39 0.93457 -0.00056 0.00000 -0.02122 -0.02109 0.91348 D40 -0.00760 -0.00001 0.00000 -0.00840 -0.00832 -0.01592 D41 3.13813 -0.00020 0.00000 -0.00648 -0.00635 3.13178 D42 0.00946 0.00005 0.00000 -0.00011 -0.00019 0.00927 D43 -3.14080 0.00020 0.00000 0.00685 0.00673 -3.13408 D44 1.21670 -0.00010 0.00000 -0.00896 -0.00897 1.20773 D45 -1.74481 -0.00022 0.00000 -0.01532 -0.01533 -1.76014 D46 2.99082 -0.00035 0.00000 -0.02758 -0.02757 2.96326 D47 0.02932 -0.00047 0.00000 -0.03394 -0.03393 -0.00461 D48 -0.60045 -0.00061 0.00000 -0.00360 -0.00355 -0.60400 D49 2.72123 -0.00073 0.00000 -0.00996 -0.00992 2.71132 D50 -1.17576 -0.00001 0.00000 0.03797 0.03799 -1.13777 D51 2.99029 0.00029 0.00000 0.04543 0.04544 3.03574 D52 0.98070 0.00019 0.00000 0.04194 0.04194 1.02264 D53 0.57672 0.00018 0.00000 0.02611 0.02611 0.60284 D54 -1.54040 0.00049 0.00000 0.03357 0.03356 -1.50684 D55 2.73319 0.00039 0.00000 0.03007 0.03006 2.76325 D56 -2.98642 -0.00037 0.00000 0.04775 0.04778 -2.93864 D57 1.17964 -0.00007 0.00000 0.05520 0.05523 1.23487 D58 -0.82996 -0.00017 0.00000 0.05171 0.05173 -0.77823 D59 -1.18469 -0.00075 0.00000 -0.00128 -0.00128 -1.18596 D60 1.76513 -0.00001 0.00000 0.00124 0.00125 1.76638 D61 -2.89000 -0.00104 0.00000 -0.02775 -0.02771 -2.91771 D62 0.05981 -0.00030 0.00000 -0.02523 -0.02519 0.03463 D63 0.60345 0.00035 0.00000 0.00528 0.00525 0.60869 D64 -2.72992 0.00109 0.00000 0.00780 0.00777 -2.72215 D65 -3.07593 0.00059 0.00000 0.04427 0.04427 -3.03166 D66 -1.06261 0.00066 0.00000 0.04279 0.04281 -1.01980 D67 1.10824 0.00066 0.00000 0.03814 0.03815 1.14639 D68 1.52315 -0.00065 0.00000 0.02368 0.02369 1.54684 D69 -2.74671 -0.00059 0.00000 0.02221 0.02223 -2.72448 D70 -0.57587 -0.00058 0.00000 0.01756 0.01757 -0.55830 D71 -1.27996 0.00049 0.00000 0.05534 0.05534 -1.22462 D72 0.73336 0.00055 0.00000 0.05386 0.05388 0.78723 D73 2.90420 0.00055 0.00000 0.04921 0.04922 2.95342 D74 -0.00192 0.00033 0.00000 -0.01167 -0.01165 -0.01357 D75 -2.95215 -0.00041 0.00000 -0.01421 -0.01420 -2.96635 D76 2.96056 0.00040 0.00000 -0.00531 -0.00529 2.95527 D77 0.01033 -0.00034 0.00000 -0.00785 -0.00784 0.00249 D78 -0.00068 0.00006 0.00000 -0.02993 -0.02991 -0.03059 D79 2.10089 -0.00023 0.00000 -0.03888 -0.03888 2.06201 D80 -2.15826 -0.00032 0.00000 -0.03292 -0.03290 -2.19116 D81 -2.07732 -0.00012 0.00000 -0.03843 -0.03841 -2.11573 D82 0.02425 -0.00041 0.00000 -0.04738 -0.04738 -0.02313 D83 2.04828 -0.00050 0.00000 -0.04142 -0.04140 2.00688 D84 2.17289 -0.00006 0.00000 -0.03414 -0.03414 2.13875 D85 -2.00873 -0.00035 0.00000 -0.04309 -0.04310 -2.05183 D86 0.01530 -0.00044 0.00000 -0.03713 -0.03712 -0.02182 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.076139 0.001800 NO RMS Displacement 0.019824 0.001200 NO Predicted change in Energy=-7.521854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.394825 8.829720 -1.893247 2 6 0 -8.821060 10.167523 -2.000299 3 8 0 -9.287991 9.445045 0.201411 4 1 0 -9.143402 10.662731 -2.919962 5 1 0 -8.400950 8.106940 -2.713787 6 6 0 -9.396833 10.549326 -0.682505 7 6 0 -8.692017 8.384686 -0.504051 8 8 0 -9.907759 11.561767 -0.230210 9 8 0 -8.533226 7.347030 0.118982 10 6 0 -6.255301 8.835254 -1.818171 11 6 0 -7.052801 11.427016 -1.904756 12 6 0 -6.135239 9.517373 -3.032169 13 6 0 -6.537886 10.853487 -3.073676 14 1 0 -7.572787 12.398557 -1.942152 15 1 0 -6.114321 7.744117 -1.757971 16 6 0 -6.502781 11.018695 -0.582676 17 1 0 -5.630868 11.696704 -0.361962 18 1 0 -7.257827 11.203101 0.229352 19 6 0 -6.033738 9.571443 -0.540191 20 1 0 -4.929336 9.546494 -0.323009 21 1 0 -6.534678 9.029574 0.307956 22 1 0 -5.891996 8.980785 -3.960051 23 1 0 -6.617241 11.379548 -4.035912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408138 0.000000 3 O 2.358805 2.363795 0.000000 4 H 2.230345 1.093122 3.353600 0.000000 5 H 1.093496 2.220712 3.328024 2.669422 0.000000 6 C 2.329583 1.487908 1.418658 2.254618 3.329135 7 C 1.488705 2.331077 1.406138 3.351099 2.246062 8 O 3.538183 2.501609 2.247425 2.937222 4.513807 9 O 2.503315 3.539686 2.231172 4.538873 2.935905 10 C 2.140848 2.896762 3.694289 3.590925 2.436468 11 C 2.923543 2.173060 3.655164 2.446505 3.673546 12 C 2.622163 2.949760 4.516760 3.220789 2.687775 13 C 2.989526 2.614491 4.502553 2.617008 3.338269 14 H 3.662612 2.557161 4.032372 2.536934 4.438383 15 H 2.529334 3.641161 4.099331 4.363928 2.504774 16 C 3.176324 2.847554 3.293716 3.544361 4.077130 17 H 4.266601 3.898701 4.331502 4.466583 5.107919 18 H 3.380995 2.913325 2.685723 3.710198 4.422105 19 C 2.820575 3.202560 3.340077 4.065001 3.531711 20 H 3.871566 4.283047 4.391262 5.074298 4.454238 21 H 2.888837 3.442457 2.786521 4.460056 3.669489 22 H 3.249408 3.718654 5.391297 3.805571 2.934557 23 H 3.775240 3.235667 5.369368 2.853184 3.954692 6 7 8 9 10 6 C 0.000000 7 C 2.283479 0.000000 8 O 1.220923 3.412750 0.000000 9 O 3.412168 1.220702 4.446940 0.000000 10 C 3.754598 2.804908 4.826587 3.340107 0.000000 11 C 2.785449 3.728910 3.312559 4.788889 2.713067 12 C 4.150163 3.769811 5.124689 4.515582 1.397674 13 C 3.739491 4.163919 4.465759 5.144869 2.393618 14 H 2.886782 4.408170 3.013811 5.539732 3.801087 15 H 4.449799 2.937202 5.594522 3.087349 1.101853 16 C 2.933567 3.425921 3.465983 4.253957 2.520934 17 H 3.949902 4.512237 4.281047 5.251157 3.270834 18 H 2.415420 3.246266 2.713296 4.063017 3.286961 19 C 3.505270 2.911382 4.366407 3.410272 1.491408 20 H 4.592760 3.942124 5.371651 4.245116 2.121215 21 H 3.388597 2.393605 4.251975 2.619324 2.153191 22 H 5.048417 4.487692 6.058014 5.126768 2.177341 23 H 4.434043 5.074242 5.034290 6.098797 3.394525 11 12 13 14 15 11 C 0.000000 12 C 2.399941 0.000000 13 C 1.400159 1.396083 0.000000 14 H 1.102576 3.399397 2.176834 0.000000 15 H 3.803424 2.183680 3.402744 4.881071 0.000000 16 C 1.489008 2.896389 2.496719 2.212941 3.500725 17 H 2.115382 3.483372 2.981123 2.600125 4.219658 18 H 2.155595 3.839194 3.398608 2.498748 4.149895 19 C 2.518666 2.494631 2.883808 3.510946 2.197408 20 H 3.247675 2.965569 3.444101 4.212330 2.590727 21 H 3.303373 3.399109 3.842148 4.182188 2.469241 22 H 3.399375 1.099117 2.170218 4.310237 2.535337 23 H 2.175728 2.169682 1.099516 2.516998 4.319526 16 17 18 19 20 16 C 0.000000 17 H 1.126341 0.000000 18 H 1.124051 1.800081 0.000000 19 C 1.521954 2.170439 2.180114 0.000000 20 H 2.170376 2.262094 2.910554 1.125830 0.000000 21 H 2.179643 2.894693 2.292017 1.124240 1.800679 22 H 3.991590 4.515601 4.935107 3.473386 3.804578 23 H 3.473925 3.817254 4.316707 3.978666 4.471550 21 22 23 21 H 0.000000 22 H 4.316399 0.000000 23 H 4.939472 2.507150 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 -0.280993 -0.694060 -1.115569 2 6 0 -0.284407 0.714038 -1.105559 3 8 0 -2.062836 -0.012521 0.271696 4 1 0 0.087142 1.358611 -1.906428 5 1 0 0.035658 -1.309736 -1.961978 6 6 0 -1.417500 1.141991 -0.241367 7 6 0 -1.402945 -1.141439 -0.245327 8 8 0 -1.874806 2.220609 0.102300 9 8 0 -1.845710 -2.226233 0.097154 10 6 0 1.376384 -1.346574 0.072100 11 6 0 1.323089 1.362716 0.204923 12 6 0 2.305953 -0.634875 -0.691364 13 6 0 2.283424 0.758984 -0.615877 14 1 0 1.130391 2.446032 0.134449 15 1 0 1.230548 -2.429857 -0.066863 16 6 0 0.919904 0.697768 1.474739 17 1 0 1.624881 1.057231 2.276261 18 1 0 -0.106601 1.035097 1.784557 19 6 0 0.971853 -0.821845 1.408256 20 1 0 1.719596 -1.199898 2.160220 21 1 0 -0.022177 -1.254039 1.706632 22 1 0 2.920179 -1.140884 -1.449479 23 1 0 2.878626 1.362381 -1.316292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153716 0.8937146 0.6831391 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3417244178 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500455257040E-01 A.U. after 15 cycles Convg = 0.5754D-08 -V/T = 0.9997 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 0.003715114 -0.005857547 -0.001098048 2 6 -0.000192806 0.008244943 0.002998633 3 8 -0.001773249 0.007455656 -0.002607952 4 1 -0.000549917 -0.000001201 0.000925125 5 1 0.001609016 -0.000682305 0.000174641 6 6 0.000171028 -0.003147765 0.001587557 7 6 -0.001003226 -0.000220752 -0.000539940 8 8 0.000641571 -0.003115126 0.000581205 9 8 -0.000049481 -0.000852455 0.000134617 10 6 -0.003290962 0.000138623 0.001577718 11 6 -0.001891059 -0.004908892 -0.004250063 12 6 0.000001695 0.003067528 0.000114242 13 6 -0.001084425 -0.001294520 0.001484606 14 1 0.000995468 -0.000060201 0.000446465 15 1 0.000459225 -0.000380474 -0.001663020 16 6 0.000726176 0.000986931 -0.000252204 17 1 0.000090866 -0.000088709 0.000230265 18 1 -0.000143219 -0.000023482 -0.000117088 19 6 -0.000031949 0.000253263 -0.000222376 20 1 0.000044083 0.000012810 -0.000137273 21 1 0.000386338 0.000254976 0.000271042 22 1 0.000556062 -0.000111285 0.000183892 23 1 0.000613652 0.000329983 0.000177956 ------------------------------------------------------------------- Cartesian Forces: Max 0.008244943 RMS 0.002091881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005930300 RMS 0.000929572 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 Eigenvalues --- -0.08367 -0.00092 0.00356 0.00521 0.00852 Eigenvalues --- 0.00932 0.01365 0.01564 0.01843 0.01875 Eigenvalues --- 0.02373 0.02543 0.02725 0.03190 0.03242 Eigenvalues --- 0.03458 0.03530 0.03654 0.03788 0.03960 Eigenvalues --- 0.04121 0.04298 0.04836 0.05465 0.06101 Eigenvalues --- 0.06794 0.07110 0.07451 0.07605 0.08542 Eigenvalues --- 0.08728 0.08895 0.09425 0.09748 0.10502 Eigenvalues --- 0.12398 0.12732 0.14556 0.16477 0.21426 Eigenvalues --- 0.25255 0.27861 0.28330 0.29249 0.30857 Eigenvalues --- 0.32244 0.32328 0.32381 0.33176 0.34074 Eigenvalues --- 0.34318 0.37292 0.37419 0.37448 0.37743 Eigenvalues --- 0.39626 0.39803 0.41412 0.47181 0.49254 Eigenvalues --- 0.59145 0.92844 0.944131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.49155 0.44147 0.19530 0.18503 0.17924 D3 D49 A5 D7 D48 1 0.15249 0.14163 -0.14018 -0.13781 0.13733 RFO step: Lambda0=1.847497011D-04 Lambda=-9.82174555D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02865140 RMS(Int)= 0.00039479 Iteration 2 RMS(Cart)= 0.00048031 RMS(Int)= 0.00010007 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66100 0.00493 0.00000 -0.00317 -0.00322 2.65777 R2 2.06641 0.00081 0.00000 -0.00131 -0.00135 2.06506 R3 2.81324 -0.00001 0.00000 -0.00290 -0.00289 2.81035 R4 4.04562 -0.00092 0.00000 0.03485 0.03474 4.08036 R5 2.06570 -0.00013 0.00000 0.00126 0.00121 2.06691 R6 2.81174 -0.00098 0.00000 0.00572 0.00572 2.81746 R7 4.10649 -0.00106 0.00000 -0.02614 -0.02625 4.08024 R8 2.68087 -0.00593 0.00000 -0.00422 -0.00423 2.67664 R9 2.65722 0.00231 0.00000 0.00183 0.00182 2.65903 R10 4.62322 -0.00106 0.00000 -0.01826 -0.01817 4.60506 R11 4.60426 -0.00105 0.00000 0.00672 0.00681 4.61107 R12 2.30721 -0.00264 0.00000 0.00039 0.00039 2.30760 R13 2.30679 0.00079 0.00000 -0.00050 -0.00050 2.30629 R14 2.64122 0.00041 0.00000 -0.00241 -0.00234 2.63888 R15 2.08220 0.00034 0.00000 -0.00047 -0.00047 2.08173 R16 2.81835 -0.00025 0.00000 -0.00199 -0.00202 2.81633 R17 2.64592 -0.00204 0.00000 0.00027 0.00034 2.64626 R18 2.08357 -0.00054 0.00000 0.00022 0.00022 2.08378 R19 2.81382 -0.00026 0.00000 0.00141 0.00138 2.81520 R20 2.63821 -0.00181 0.00000 0.00192 0.00207 2.64029 R21 2.07703 0.00002 0.00000 0.00026 0.00026 2.07728 R22 2.07778 -0.00004 0.00000 -0.00034 -0.00034 2.07744 R23 2.12848 0.00006 0.00000 -0.00029 -0.00029 2.12819 R24 2.12415 0.00001 0.00000 -0.00005 -0.00005 2.12409 R25 2.87608 -0.00081 0.00000 0.00053 0.00045 2.87653 R26 2.12751 0.00002 0.00000 0.00013 0.00013 2.12764 R27 2.12451 -0.00009 0.00000 0.00033 0.00033 2.12483 A1 2.17636 0.00087 0.00000 0.00712 0.00698 2.18334 A2 1.86975 -0.00165 0.00000 0.00288 0.00289 1.87264 A3 1.87834 -0.00037 0.00000 -0.00516 -0.00544 1.87289 A4 2.09614 0.00042 0.00000 0.00353 0.00336 2.09950 A5 1.60442 -0.00034 0.00000 -0.01312 -0.01297 1.59146 A6 1.73915 0.00159 0.00000 -0.00545 -0.00530 1.73385 A7 2.19397 0.00019 0.00000 -0.00247 -0.00256 2.19141 A8 1.86877 -0.00036 0.00000 -0.00264 -0.00277 1.86600 A9 1.87653 -0.00108 0.00000 0.00902 0.00869 1.88522 A10 2.11154 -0.00014 0.00000 -0.00757 -0.00770 2.10384 A11 1.58517 -0.00003 0.00000 0.00248 0.00259 1.58776 A12 1.69836 0.00189 0.00000 0.01474 0.01495 1.71331 A13 1.88274 0.00138 0.00000 0.00001 -0.00014 1.88260 A14 1.89906 0.00126 0.00000 0.00083 0.00073 1.89979 A15 2.35015 0.00151 0.00000 -0.00259 -0.00255 2.34760 A16 2.03395 -0.00277 0.00000 0.00172 0.00176 2.03571 A17 1.90429 -0.00063 0.00000 -0.00056 -0.00063 1.90366 A18 2.35240 0.00005 0.00000 0.00290 0.00293 2.35533 A19 2.02649 0.00058 0.00000 -0.00234 -0.00230 2.02419 A20 1.62748 -0.00012 0.00000 -0.01111 -0.01115 1.61632 A21 1.69837 -0.00025 0.00000 0.00372 0.00382 1.70219 A22 1.75157 0.00092 0.00000 -0.01027 -0.01031 1.74126 A23 2.11736 -0.00018 0.00000 -0.00735 -0.00734 2.11003 A24 2.08360 -0.00063 0.00000 0.00463 0.00442 2.08802 A25 2.00754 0.00059 0.00000 0.00978 0.00980 2.01734 A26 1.59593 0.00059 0.00000 0.00957 0.00950 1.60543 A27 1.69659 -0.00041 0.00000 0.00118 0.00127 1.69786 A28 1.75247 0.00075 0.00000 0.00387 0.00385 1.75632 A29 2.10140 0.00035 0.00000 0.00331 0.00331 2.10472 A30 2.08643 -0.00005 0.00000 -0.00600 -0.00611 2.08032 A31 2.03304 -0.00063 0.00000 -0.00274 -0.00274 2.03029 A32 2.05796 0.00029 0.00000 0.00447 0.00438 2.06234 A33 2.11066 -0.00037 0.00000 -0.00336 -0.00333 2.10732 A34 2.10129 0.00011 0.00000 -0.00029 -0.00025 2.10104 A35 2.06379 0.00018 0.00000 -0.00159 -0.00170 2.06209 A36 2.10376 -0.00015 0.00000 0.00267 0.00268 2.10644 A37 2.09987 0.00009 0.00000 0.00153 0.00153 2.10139 A38 1.87011 0.00009 0.00000 0.00007 0.00020 1.87031 A39 1.92657 -0.00011 0.00000 -0.00187 -0.00178 1.92479 A40 1.98165 0.00014 0.00000 0.00147 0.00113 1.98277 A41 1.85425 0.00003 0.00000 0.00113 0.00108 1.85532 A42 1.90538 -0.00025 0.00000 0.00010 0.00023 1.90561 A43 1.92075 0.00009 0.00000 -0.00087 -0.00079 1.91995 A44 1.98197 -0.00032 0.00000 0.00210 0.00175 1.98372 A45 1.87559 0.00002 0.00000 0.00041 0.00048 1.87607 A46 1.92021 0.00037 0.00000 0.00069 0.00082 1.92103 A47 1.90580 -0.00009 0.00000 0.00123 0.00141 1.90721 A48 1.91991 0.00014 0.00000 -0.00211 -0.00209 1.91782 A49 1.85551 -0.00012 0.00000 -0.00255 -0.00260 1.85292 D1 -0.07566 0.00032 0.00000 0.06580 0.06584 -0.00982 D2 2.57924 -0.00041 0.00000 0.03736 0.03745 2.61669 D3 -1.89440 0.00115 0.00000 0.05635 0.05655 -1.83785 D4 -2.66561 0.00096 0.00000 0.04093 0.04086 -2.62474 D5 -0.01070 0.00024 0.00000 0.01249 0.01248 0.00177 D6 1.79884 0.00179 0.00000 0.03148 0.03158 1.83042 D7 1.76106 0.00002 0.00000 0.04800 0.04788 1.80894 D8 -1.86723 -0.00070 0.00000 0.01956 0.01949 -1.84773 D9 -0.05768 0.00085 0.00000 0.03855 0.03860 -0.01908 D10 0.00124 -0.00019 0.00000 0.00510 0.00512 0.00636 D11 -3.13814 -0.00017 0.00000 0.00639 0.00646 -3.13167 D12 -2.61898 0.00021 0.00000 -0.01977 -0.01980 -2.63878 D13 0.52482 0.00022 0.00000 -0.01847 -0.01846 0.50637 D14 1.95502 -0.00046 0.00000 -0.00183 -0.00206 1.95296 D15 -1.18435 -0.00045 0.00000 -0.00053 -0.00072 -1.18507 D16 -0.99159 -0.00011 0.00000 -0.03073 -0.03065 -1.02224 D17 -3.12351 0.00013 0.00000 -0.02171 -0.02165 3.13803 D18 1.11430 -0.00064 0.00000 -0.03049 -0.03044 1.08386 D19 1.23308 0.00058 0.00000 -0.03005 -0.03000 1.20309 D20 -0.89883 0.00082 0.00000 -0.02103 -0.02100 -0.91983 D21 -2.94421 0.00005 0.00000 -0.02980 -0.02978 -2.97400 D22 -2.93864 0.00115 0.00000 -0.03007 -0.03000 -2.96864 D23 1.21263 0.00139 0.00000 -0.02104 -0.02101 1.19162 D24 -0.83275 0.00063 0.00000 -0.02982 -0.02979 -0.86254 D25 0.01674 -0.00019 0.00000 -0.02597 -0.02602 -0.00929 D26 -3.13254 0.00010 0.00000 -0.03364 -0.03374 3.11690 D27 2.69939 -0.00075 0.00000 -0.05116 -0.05106 2.64833 D28 -0.44988 -0.00047 0.00000 -0.05884 -0.05878 -0.50866 D29 -1.91894 0.00036 0.00000 -0.04057 -0.04037 -1.95931 D30 1.21497 0.00064 0.00000 -0.04824 -0.04809 1.16688 D31 1.08565 -0.00047 0.00000 -0.03276 -0.03287 1.05278 D32 -3.08756 -0.00006 0.00000 -0.02772 -0.02779 -3.11535 D33 -1.01582 -0.00066 0.00000 -0.02931 -0.02936 -1.04517 D34 -1.14955 -0.00038 0.00000 -0.03350 -0.03354 -1.18309 D35 0.96042 0.00003 0.00000 -0.02847 -0.02845 0.93196 D36 3.03216 -0.00056 0.00000 -0.03006 -0.03002 3.00214 D37 3.01495 -0.00041 0.00000 -0.02763 -0.02767 2.98728 D38 -1.15827 0.00000 0.00000 -0.02260 -0.02259 -1.18086 D39 0.91348 -0.00059 0.00000 -0.02419 -0.02415 0.88932 D40 -0.01592 0.00006 0.00000 0.02909 0.02917 0.01325 D41 3.13178 -0.00019 0.00000 0.03521 0.03535 -3.11605 D42 0.00927 0.00007 0.00000 -0.02134 -0.02143 -0.01216 D43 -3.13408 0.00006 0.00000 -0.02236 -0.02248 3.12663 D44 1.20773 0.00037 0.00000 -0.00914 -0.00924 1.19849 D45 -1.76014 0.00016 0.00000 -0.01441 -0.01452 -1.77465 D46 2.96326 -0.00003 0.00000 -0.01299 -0.01288 2.95037 D47 -0.00461 -0.00024 0.00000 -0.01827 -0.01816 -0.02277 D48 -0.60400 -0.00050 0.00000 0.00850 0.00856 -0.59545 D49 2.71132 -0.00071 0.00000 0.00322 0.00328 2.71460 D50 -1.13777 -0.00026 0.00000 -0.02377 -0.02358 -1.16135 D51 3.03574 0.00004 0.00000 -0.02692 -0.02679 3.00895 D52 1.02264 -0.00002 0.00000 -0.02448 -0.02441 0.99823 D53 0.60284 -0.00003 0.00000 -0.04177 -0.04175 0.56109 D54 -1.50684 0.00027 0.00000 -0.04492 -0.04496 -1.55180 D55 2.76325 0.00021 0.00000 -0.04249 -0.04258 2.72067 D56 -2.93864 -0.00063 0.00000 -0.02556 -0.02539 -2.96403 D57 1.23487 -0.00033 0.00000 -0.02871 -0.02860 1.20627 D58 -0.77823 -0.00039 0.00000 -0.02627 -0.02622 -0.80445 D59 -1.18596 -0.00097 0.00000 -0.00788 -0.00778 -1.19374 D60 1.76638 -0.00023 0.00000 0.00779 0.00790 1.77428 D61 -2.91771 -0.00089 0.00000 -0.01539 -0.01540 -2.93312 D62 0.03463 -0.00015 0.00000 0.00028 0.00027 0.03490 D63 0.60869 0.00024 0.00000 0.00129 0.00125 0.60994 D64 -2.72215 0.00098 0.00000 0.01696 0.01692 -2.70523 D65 -3.03166 0.00046 0.00000 -0.02160 -0.02171 -3.05337 D66 -1.01980 0.00049 0.00000 -0.02118 -0.02125 -1.04105 D67 1.14639 0.00063 0.00000 -0.02268 -0.02284 1.12355 D68 1.54684 -0.00067 0.00000 -0.03362 -0.03356 1.51328 D69 -2.72448 -0.00064 0.00000 -0.03320 -0.03310 -2.75758 D70 -0.55830 -0.00051 0.00000 -0.03470 -0.03469 -0.59299 D71 -1.22462 0.00021 0.00000 -0.01892 -0.01896 -1.24358 D72 0.78723 0.00024 0.00000 -0.01850 -0.01849 0.76874 D73 2.95342 0.00037 0.00000 -0.02000 -0.02008 2.93333 D74 -0.01357 0.00030 0.00000 0.01044 0.01045 -0.00312 D75 -2.96635 -0.00041 0.00000 -0.00533 -0.00530 -2.97165 D76 2.95527 0.00046 0.00000 0.01536 0.01539 2.97065 D77 0.00249 -0.00026 0.00000 -0.00040 -0.00037 0.00212 D78 -0.03059 0.00011 0.00000 0.05091 0.05095 0.02036 D79 2.06201 -0.00014 0.00000 0.05367 0.05370 2.11572 D80 -2.19116 -0.00026 0.00000 0.05010 0.05020 -2.14096 D81 -2.11573 0.00008 0.00000 0.04980 0.04981 -2.06592 D82 -0.02313 -0.00017 0.00000 0.05255 0.05256 0.02944 D83 2.00688 -0.00029 0.00000 0.04899 0.04906 2.05594 D84 2.13875 0.00013 0.00000 0.04887 0.04882 2.18757 D85 -2.05183 -0.00011 0.00000 0.05162 0.05158 -2.00025 D86 -0.02182 -0.00023 0.00000 0.04806 0.04807 0.02625 Item Value Threshold Converged? Maximum Force 0.005930 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.117709 0.001800 NO RMS Displacement 0.028650 0.001200 NO Predicted change in Energy=-2.453711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.401754 8.834749 -1.903994 2 6 0 -8.819212 10.175410 -1.984054 3 8 0 -9.304854 9.403906 0.198292 4 1 0 -9.168797 10.679751 -2.889453 5 1 0 -8.385059 8.130922 -2.739769 6 6 0 -9.382525 10.534646 -0.651196 7 6 0 -8.705384 8.358563 -0.528223 8 8 0 -9.856562 11.550959 -0.167921 9 8 0 -8.550275 7.308880 0.074746 10 6 0 -6.244767 8.838334 -1.805602 11 6 0 -7.061025 11.427154 -1.921402 12 6 0 -6.126705 9.511079 -3.023593 13 6 0 -6.544172 10.843044 -3.084428 14 1 0 -7.579915 12.399173 -1.964498 15 1 0 -6.101219 7.747776 -1.745530 16 6 0 -6.494196 11.038833 -0.599571 17 1 0 -5.606608 11.705531 -0.409834 18 1 0 -7.232478 11.255556 0.219818 19 6 0 -6.051107 9.584219 -0.529960 20 1 0 -4.955086 9.541303 -0.275910 21 1 0 -6.587460 9.060771 0.308272 22 1 0 -5.866991 8.967328 -3.942962 23 1 0 -6.618713 11.359028 -4.052281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406433 0.000000 3 O 2.357782 2.365100 0.000000 4 H 2.227895 1.093762 3.343720 0.000000 5 H 1.092781 2.222505 3.331473 2.670801 0.000000 6 C 2.328318 1.490933 1.416417 2.253115 3.336910 7 C 1.487175 2.330951 1.407100 3.343362 2.246188 8 O 3.536695 2.503311 2.246849 2.939177 4.525083 9 O 2.503148 3.539489 2.230198 4.531205 2.936757 10 C 2.159233 2.906439 3.701297 3.621533 2.440072 11 C 2.918633 2.159169 3.690718 2.436891 3.645262 12 C 2.624266 2.961685 4.526882 3.261612 2.661870 13 C 2.979476 2.613879 4.524238 2.636918 3.295946 14 H 3.658441 2.545851 4.077339 2.517240 4.412172 15 H 2.549330 3.652094 4.096887 4.394891 2.520166 16 C 3.193474 2.840421 3.348039 3.539207 4.075752 17 H 4.276300 3.891049 4.398218 4.459813 5.091779 18 H 3.426090 2.922583 2.779175 3.707890 4.455439 19 C 2.824043 3.182185 3.339122 4.060467 3.527416 20 H 3.876777 4.272156 4.377696 5.087439 4.452470 21 H 2.869995 3.387905 2.741180 4.416995 3.658761 22 H 3.255762 3.743313 5.399952 3.865772 2.913402 23 H 3.763822 3.243565 5.394926 2.883837 3.906832 6 7 8 9 10 6 C 0.000000 7 C 2.282319 0.000000 8 O 1.221130 3.412685 0.000000 9 O 3.409574 1.220436 4.445279 0.000000 10 C 3.749088 2.813630 4.804727 3.345192 0.000000 11 C 2.792733 3.749815 3.302279 4.812759 2.716923 12 C 4.156480 3.768919 5.121309 4.508113 1.396434 13 C 3.751263 4.168653 4.469797 5.147343 2.396643 14 H 2.906996 4.433519 3.021634 5.568769 3.806237 15 H 4.441979 2.938805 5.572759 3.082842 1.101604 16 C 2.932459 3.475383 3.428425 4.312158 2.521690 17 H 3.960654 4.562743 4.259639 5.313241 3.252112 18 H 2.429214 3.334905 2.668974 4.163399 3.304673 19 C 3.466462 2.923598 4.298910 3.433465 1.490339 20 H 4.552998 3.940466 5.298570 4.246417 2.120707 21 H 3.302314 2.382945 4.137006 2.641269 2.152994 22 H 5.064700 4.481909 6.069823 5.108076 2.174318 23 H 4.459332 5.077004 5.060510 6.096473 3.397249 11 12 13 14 15 11 C 0.000000 12 C 2.399817 0.000000 13 C 1.400340 1.397179 0.000000 14 H 1.102690 3.402145 2.179116 0.000000 15 H 3.806570 2.177919 3.401402 4.885691 0.000000 16 C 1.489739 2.888766 2.493060 2.211863 3.506951 17 H 2.116048 3.452225 2.962493 2.606159 4.206251 18 H 2.154916 3.845211 3.400290 2.489941 4.176944 19 C 2.520407 2.495851 2.890166 3.509860 2.202872 20 H 3.270941 2.987201 3.479583 4.231841 2.586531 21 H 3.285646 3.393582 3.832595 4.158771 2.485657 22 H 3.400465 1.099252 2.171167 4.315784 2.524058 23 H 2.177367 2.171448 1.099334 2.522825 4.316253 16 17 18 19 20 16 C 0.000000 17 H 1.126188 0.000000 18 H 1.124022 1.800664 0.000000 19 C 1.522194 2.170708 2.179718 0.000000 20 H 2.171685 2.264133 2.893255 1.125897 0.000000 21 H 2.178441 2.910756 2.289313 1.124413 1.799117 22 H 3.982811 4.477561 4.942598 3.473188 3.822079 23 H 3.469760 3.796293 4.317203 3.984830 4.509186 21 22 23 21 H 0.000000 22 H 4.312864 0.000000 23 H 4.929238 2.509436 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 -0.294369 -0.707034 -1.104835 2 6 0 -0.272646 0.699217 -1.111125 3 8 0 -2.081646 0.017657 0.251482 4 1 0 0.085947 1.326144 -1.932520 5 1 0 0.038287 -1.344228 -1.927937 6 6 0 -1.398868 1.154303 -0.246601 7 6 0 -1.430482 -1.127793 -0.242340 8 8 0 -1.818395 2.244494 0.109263 9 8 0 -1.892526 -2.200165 0.112622 10 6 0 1.347809 -1.369380 0.130817 11 6 0 1.359520 1.347482 0.144978 12 6 0 2.292001 -0.711843 -0.660494 13 6 0 2.300716 0.685289 -0.652895 14 1 0 1.196505 2.432690 0.036926 15 1 0 1.178737 -2.452958 0.026884 16 6 0 0.959440 0.745758 1.447739 17 1 0 1.700630 1.099068 2.218524 18 1 0 -0.042384 1.141800 1.768561 19 6 0 0.938012 -0.776234 1.435178 20 1 0 1.645262 -1.164388 2.220530 21 1 0 -0.083733 -1.146695 1.723451 22 1 0 2.900225 -1.267640 -1.388166 23 1 0 2.914262 1.241726 -1.375719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164306 0.8916167 0.6815940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1736664042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501289994500E-01 A.U. after 15 cycles Convg = 0.4465D-08 -V/T = 0.9997 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 0.004203268 -0.006799232 -0.001105489 2 6 -0.002139945 0.008412481 0.003224796 3 8 -0.000707383 0.007420082 -0.001777281 4 1 0.000185436 0.000249521 0.000860820 5 1 0.001014842 -0.000762251 0.000053386 6 6 0.000220461 -0.002188308 0.000650030 7 6 -0.001131043 -0.000063574 -0.000460852 8 8 0.000165955 -0.003598519 0.000184695 9 8 -0.000030444 -0.001405168 0.000136261 10 6 -0.003415793 0.001136051 0.000449250 11 6 -0.000825692 -0.004747497 -0.003951443 12 6 -0.000037669 0.003558945 -0.000249157 13 6 0.000027820 -0.001511003 0.002203305 14 1 0.000948385 -0.000213048 0.000178494 15 1 0.000351867 -0.000352576 -0.000691685 16 6 0.000180546 0.000563299 -0.000129519 17 1 0.000082884 -0.000041947 0.000167354 18 1 -0.000129407 -0.000078188 -0.000070386 19 6 0.000164862 0.000051331 0.000165376 20 1 0.000073410 0.000232530 -0.000237201 21 1 0.000450555 0.000053404 0.000250984 22 1 0.000210541 -0.000000702 -0.000003843 23 1 0.000136544 0.000084371 0.000152105 ------------------------------------------------------------------- Cartesian Forces: Max 0.008412481 RMS 0.002113888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005458395 RMS 0.000940425 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.08279 0.00089 0.00386 0.00679 0.00834 Eigenvalues --- 0.00949 0.01371 0.01540 0.01840 0.01874 Eigenvalues --- 0.02361 0.02571 0.02706 0.03196 0.03214 Eigenvalues --- 0.03455 0.03521 0.03654 0.03791 0.03944 Eigenvalues --- 0.04093 0.04278 0.04841 0.05526 0.06137 Eigenvalues --- 0.06824 0.07110 0.07453 0.07612 0.08561 Eigenvalues --- 0.08744 0.08923 0.09513 0.09744 0.10498 Eigenvalues --- 0.12402 0.12750 0.14585 0.16491 0.21601 Eigenvalues --- 0.25494 0.28018 0.28694 0.29274 0.30994 Eigenvalues --- 0.32244 0.32329 0.32410 0.33252 0.34349 Eigenvalues --- 0.34507 0.37296 0.37464 0.37504 0.37786 Eigenvalues --- 0.39647 0.39822 0.41454 0.47412 0.49692 Eigenvalues --- 0.59276 0.92975 0.945191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.47969 0.45562 0.20340 0.18708 0.17828 D3 D49 D7 D64 D12 1 0.14473 0.14166 -0.14165 -0.14133 -0.14131 RFO step: Lambda0=1.521644575D-04 Lambda=-6.68536869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01652028 RMS(Int)= 0.00022750 Iteration 2 RMS(Cart)= 0.00025708 RMS(Int)= 0.00006473 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65777 0.00546 0.00000 0.01290 0.01292 2.67069 R2 2.06506 0.00082 0.00000 -0.00069 -0.00071 2.06435 R3 2.81035 0.00005 0.00000 0.00103 0.00105 2.81140 R4 4.08036 -0.00098 0.00000 0.04295 0.04290 4.12326 R5 2.06691 -0.00027 0.00000 -0.00200 -0.00204 2.06487 R6 2.81746 -0.00158 0.00000 -0.00951 -0.00952 2.80794 R7 4.08024 -0.00077 0.00000 0.00198 0.00191 4.08215 R8 2.67664 -0.00509 0.00000 -0.01085 -0.01087 2.66577 R9 2.65903 0.00248 0.00000 0.00410 0.00410 2.66313 R10 4.60506 -0.00082 0.00000 -0.01140 -0.01131 4.59374 R11 4.61107 -0.00077 0.00000 0.01113 0.01119 4.62225 R12 2.30760 -0.00299 0.00000 -0.00213 -0.00213 2.30547 R13 2.30629 0.00127 0.00000 0.00103 0.00103 2.30732 R14 2.63888 0.00056 0.00000 -0.00676 -0.00674 2.63214 R15 2.08173 0.00036 0.00000 0.00118 0.00118 2.08291 R16 2.81633 -0.00019 0.00000 -0.00004 -0.00006 2.81627 R17 2.64626 -0.00236 0.00000 -0.01039 -0.01040 2.63586 R18 2.08378 -0.00064 0.00000 -0.00070 -0.00070 2.08308 R19 2.81520 -0.00029 0.00000 -0.00076 -0.00076 2.81444 R20 2.64029 -0.00259 0.00000 -0.00519 -0.00518 2.63510 R21 2.07728 0.00005 0.00000 0.00052 0.00052 2.07780 R22 2.07744 -0.00010 0.00000 0.00051 0.00051 2.07795 R23 2.12819 0.00007 0.00000 0.00045 0.00045 2.12864 R24 2.12409 0.00002 0.00000 -0.00057 -0.00057 2.12352 R25 2.87653 -0.00100 0.00000 -0.00101 -0.00103 2.87550 R26 2.12764 0.00001 0.00000 0.00038 0.00038 2.12801 R27 2.12483 -0.00005 0.00000 -0.00040 -0.00040 2.12443 A1 2.18334 0.00075 0.00000 0.01541 0.01533 2.19867 A2 1.87264 -0.00152 0.00000 -0.00593 -0.00610 1.86654 A3 1.87289 -0.00058 0.00000 -0.00711 -0.00731 1.86558 A4 2.09950 0.00045 0.00000 0.00634 0.00613 2.10562 A5 1.59146 -0.00015 0.00000 -0.01475 -0.01464 1.57681 A6 1.73385 0.00155 0.00000 -0.00690 -0.00674 1.72711 A7 2.19141 0.00018 0.00000 0.00577 0.00574 2.19715 A8 1.86600 -0.00027 0.00000 0.00104 0.00106 1.86706 A9 1.88522 -0.00124 0.00000 -0.00433 -0.00444 1.88078 A10 2.10384 -0.00013 0.00000 -0.00654 -0.00650 2.09734 A11 1.58776 -0.00001 0.00000 -0.00668 -0.00659 1.58117 A12 1.71331 0.00179 0.00000 0.01116 0.01115 1.72447 A13 1.88260 0.00148 0.00000 0.00177 0.00155 1.88415 A14 1.89979 0.00117 0.00000 0.00403 0.00387 1.90366 A15 2.34760 0.00156 0.00000 0.00710 0.00715 2.35475 A16 2.03571 -0.00273 0.00000 -0.01100 -0.01094 2.02477 A17 1.90366 -0.00086 0.00000 -0.00044 -0.00055 1.90311 A18 2.35533 -0.00009 0.00000 -0.00335 -0.00330 2.35204 A19 2.02419 0.00094 0.00000 0.00379 0.00384 2.02803 A20 1.61632 -0.00002 0.00000 -0.00459 -0.00469 1.61164 A21 1.70219 -0.00044 0.00000 -0.00962 -0.00953 1.69266 A22 1.74126 0.00104 0.00000 0.00094 0.00096 1.74222 A23 2.11003 0.00019 0.00000 0.00250 0.00244 2.11247 A24 2.08802 -0.00048 0.00000 0.00550 0.00552 2.09354 A25 2.01734 0.00007 0.00000 -0.00274 -0.00279 2.01455 A26 1.60543 0.00060 0.00000 0.01550 0.01548 1.62091 A27 1.69786 -0.00055 0.00000 -0.00516 -0.00511 1.69275 A28 1.75632 0.00076 0.00000 -0.00457 -0.00477 1.75155 A29 2.10472 0.00018 0.00000 -0.00092 -0.00091 2.10381 A30 2.08032 0.00001 0.00000 0.00802 0.00805 2.08837 A31 2.03029 -0.00049 0.00000 -0.00930 -0.00935 2.02094 A32 2.06234 0.00008 0.00000 -0.00173 -0.00174 2.06060 A33 2.10732 -0.00005 0.00000 0.00120 0.00119 2.10852 A34 2.10104 0.00001 0.00000 -0.00087 -0.00089 2.10015 A35 2.06209 0.00046 0.00000 -0.00105 -0.00110 2.06100 A36 2.10644 -0.00031 0.00000 0.00061 0.00060 2.10704 A37 2.10139 -0.00009 0.00000 -0.00114 -0.00115 2.10024 A38 1.87031 0.00000 0.00000 0.00054 0.00052 1.87083 A39 1.92479 0.00001 0.00000 0.00347 0.00348 1.92826 A40 1.98277 0.00007 0.00000 -0.00513 -0.00513 1.97764 A41 1.85532 0.00003 0.00000 -0.00053 -0.00053 1.85479 A42 1.90561 -0.00027 0.00000 -0.00132 -0.00128 1.90433 A43 1.91995 0.00014 0.00000 0.00311 0.00307 1.92302 A44 1.98372 -0.00046 0.00000 -0.00201 -0.00203 1.98169 A45 1.87607 0.00016 0.00000 -0.00234 -0.00234 1.87373 A46 1.92103 0.00027 0.00000 0.00164 0.00165 1.92268 A47 1.90721 -0.00018 0.00000 -0.00199 -0.00196 1.90526 A48 1.91782 0.00033 0.00000 0.00271 0.00268 1.92050 A49 1.85292 -0.00011 0.00000 0.00212 0.00212 1.85503 D1 -0.00982 0.00003 0.00000 0.03817 0.03825 0.02843 D2 2.61669 -0.00045 0.00000 0.03638 0.03655 2.65324 D3 -1.83785 0.00096 0.00000 0.04764 0.04775 -1.79009 D4 -2.62474 0.00061 0.00000 0.00751 0.00747 -2.61727 D5 0.00177 0.00014 0.00000 0.00573 0.00576 0.00754 D6 1.83042 0.00154 0.00000 0.01698 0.01697 1.84739 D7 1.80894 -0.00026 0.00000 0.02067 0.02047 1.82942 D8 -1.84773 -0.00074 0.00000 0.01888 0.01877 -1.82896 D9 -0.01908 0.00067 0.00000 0.03014 0.02997 0.01089 D10 0.00636 -0.00028 0.00000 -0.02492 -0.02484 -0.01848 D11 -3.13167 -0.00016 0.00000 -0.02534 -0.02530 3.12621 D12 -2.63878 0.00013 0.00000 -0.05733 -0.05725 -2.69603 D13 0.50637 0.00024 0.00000 -0.05776 -0.05771 0.44866 D14 1.95296 -0.00075 0.00000 -0.03720 -0.03721 1.91575 D15 -1.18507 -0.00063 0.00000 -0.03762 -0.03767 -1.22275 D16 -1.02224 0.00000 0.00000 -0.02641 -0.02645 -1.04869 D17 3.13803 -0.00013 0.00000 -0.02682 -0.02687 3.11115 D18 1.08386 -0.00034 0.00000 -0.02166 -0.02170 1.06216 D19 1.20309 0.00059 0.00000 -0.01768 -0.01766 1.18543 D20 -0.91983 0.00046 0.00000 -0.01809 -0.01808 -0.93791 D21 -2.97400 0.00025 0.00000 -0.01293 -0.01291 -2.98690 D22 -2.96864 0.00121 0.00000 -0.01506 -0.01504 -2.98368 D23 1.19162 0.00108 0.00000 -0.01548 -0.01547 1.17616 D24 -0.86254 0.00087 0.00000 -0.01031 -0.01029 -0.87283 D25 -0.00929 0.00002 0.00000 0.01503 0.01503 0.00574 D26 3.11690 0.00022 0.00000 0.02626 0.02624 -3.14004 D27 2.64833 -0.00032 0.00000 0.01757 0.01761 2.66594 D28 -0.50866 -0.00012 0.00000 0.02880 0.02882 -0.47984 D29 -1.95931 0.00074 0.00000 0.01513 0.01522 -1.94409 D30 1.16688 0.00094 0.00000 0.02636 0.02643 1.19331 D31 1.05278 -0.00039 0.00000 -0.02500 -0.02502 1.02776 D32 -3.11535 -0.00016 0.00000 -0.02391 -0.02392 -3.13927 D33 -1.04517 -0.00065 0.00000 -0.03624 -0.03626 -1.08144 D34 -1.18309 -0.00024 0.00000 -0.02722 -0.02727 -1.21036 D35 0.93196 -0.00002 0.00000 -0.02613 -0.02617 0.90580 D36 3.00214 -0.00050 0.00000 -0.03847 -0.03851 2.96363 D37 2.98728 -0.00030 0.00000 -0.02058 -0.02063 2.96664 D38 -1.18086 -0.00008 0.00000 -0.01949 -0.01953 -1.20039 D39 0.88932 -0.00056 0.00000 -0.03182 -0.03188 0.85745 D40 0.01325 -0.00017 0.00000 -0.03057 -0.03059 -0.01734 D41 -3.11605 -0.00037 0.00000 -0.03968 -0.03958 3.12755 D42 -0.01216 0.00027 0.00000 0.03420 0.03422 0.02205 D43 3.12663 0.00018 0.00000 0.03452 0.03457 -3.12199 D44 1.19849 0.00070 0.00000 0.00209 0.00200 1.20049 D45 -1.77465 0.00050 0.00000 0.01149 0.01145 -1.76321 D46 2.95037 0.00019 0.00000 -0.01166 -0.01173 2.93864 D47 -0.02277 -0.00001 0.00000 -0.00226 -0.00229 -0.02506 D48 -0.59545 -0.00042 0.00000 0.00274 0.00272 -0.59272 D49 2.71460 -0.00062 0.00000 0.01214 0.01217 2.72676 D50 -1.16135 -0.00043 0.00000 0.00070 0.00083 -1.16052 D51 3.00895 -0.00003 0.00000 0.00612 0.00620 3.01515 D52 0.99823 -0.00013 0.00000 0.00405 0.00413 1.00237 D53 0.56109 0.00004 0.00000 -0.00271 -0.00269 0.55840 D54 -1.55180 0.00044 0.00000 0.00271 0.00269 -1.54912 D55 2.72067 0.00035 0.00000 0.00064 0.00062 2.72128 D56 -2.96403 -0.00050 0.00000 0.01201 0.01203 -2.95200 D57 1.20627 -0.00010 0.00000 0.01743 0.01741 1.22367 D58 -0.80445 -0.00019 0.00000 0.01536 0.01534 -0.78911 D59 -1.19374 -0.00095 0.00000 -0.00622 -0.00616 -1.19990 D60 1.77428 -0.00051 0.00000 -0.01665 -0.01662 1.75766 D61 -2.93312 -0.00069 0.00000 -0.00945 -0.00944 -2.94255 D62 0.03490 -0.00025 0.00000 -0.01988 -0.01990 0.01500 D63 0.60994 0.00027 0.00000 -0.00114 -0.00112 0.60882 D64 -2.70523 0.00072 0.00000 -0.01157 -0.01158 -2.71681 D65 -3.05337 0.00054 0.00000 0.01532 0.01525 -3.03812 D66 -1.04105 0.00059 0.00000 0.01678 0.01671 -1.02433 D67 1.12355 0.00083 0.00000 0.01978 0.01965 1.14320 D68 1.51328 -0.00062 0.00000 -0.00240 -0.00239 1.51089 D69 -2.75758 -0.00057 0.00000 -0.00094 -0.00092 -2.75850 D70 -0.59299 -0.00033 0.00000 0.00206 0.00201 -0.59097 D71 -1.24358 0.00017 0.00000 0.00388 0.00388 -1.23971 D72 0.76874 0.00021 0.00000 0.00534 0.00534 0.77408 D73 2.93333 0.00046 0.00000 0.00834 0.00828 2.94161 D74 -0.00312 0.00013 0.00000 -0.00014 -0.00013 -0.00325 D75 -2.97165 -0.00029 0.00000 0.01008 0.01010 -2.96155 D76 2.97065 0.00033 0.00000 -0.00929 -0.00932 2.96133 D77 0.00212 -0.00009 0.00000 0.00093 0.00091 0.00303 D78 0.02036 -0.00006 0.00000 -0.00051 -0.00050 0.01986 D79 2.11572 -0.00029 0.00000 -0.00622 -0.00619 2.10953 D80 -2.14096 -0.00034 0.00000 -0.00328 -0.00325 -2.14421 D81 -2.06592 0.00007 0.00000 0.00306 0.00303 -2.06290 D82 0.02944 -0.00015 0.00000 -0.00266 -0.00266 0.02677 D83 2.05594 -0.00020 0.00000 0.00029 0.00028 2.05622 D84 2.18757 0.00011 0.00000 0.00270 0.00267 2.19024 D85 -2.00025 -0.00011 0.00000 -0.00302 -0.00302 -2.00328 D86 0.02625 -0.00016 0.00000 -0.00008 -0.00008 0.02617 Item Value Threshold Converged? Maximum Force 0.005458 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.065737 0.001800 NO RMS Displacement 0.016562 0.001200 NO Predicted change in Energy=-2.721770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.414006 8.835270 -1.914869 2 6 0 -8.827270 10.185512 -1.973117 3 8 0 -9.277690 9.401937 0.206514 4 1 0 -9.185427 10.707903 -2.863503 5 1 0 -8.373380 8.139751 -2.756267 6 6 0 -9.373320 10.530171 -0.634862 7 6 0 -8.716738 8.347988 -0.542191 8 8 0 -9.858325 11.531406 -0.134158 9 8 0 -8.585062 7.283241 0.040710 10 6 0 -6.235138 8.843612 -1.799516 11 6 0 -7.054605 11.419434 -1.934730 12 6 0 -6.116138 9.505230 -3.019424 13 6 0 -6.536269 10.833034 -3.089300 14 1 0 -7.568219 12.393571 -1.983386 15 1 0 -6.100484 7.751876 -1.729644 16 6 0 -6.497437 11.046351 -0.604880 17 1 0 -5.611310 11.715516 -0.415563 18 1 0 -7.239677 11.268999 0.208909 19 6 0 -6.050898 9.593887 -0.525092 20 1 0 -4.954819 9.557650 -0.269377 21 1 0 -6.587636 9.071401 0.313211 22 1 0 -5.861770 8.954360 -3.936373 23 1 0 -6.619245 11.338815 -4.062144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413270 0.000000 3 O 2.359519 2.359588 0.000000 4 H 2.236459 1.092683 3.337523 0.000000 5 H 1.092405 2.237069 3.344991 2.695612 0.000000 6 C 2.330535 1.485896 1.410663 2.243598 3.348783 7 C 1.487729 2.331579 1.409268 3.343255 2.250198 8 O 3.539229 2.501255 2.233346 2.929210 4.536942 9 O 2.502468 3.540810 2.235195 4.530254 2.932831 10 C 2.181935 2.924034 3.686869 3.648541 2.445991 11 C 2.919977 2.160180 3.687455 2.430905 3.629106 12 C 2.636111 2.984590 4.518048 3.300192 2.651212 13 C 2.982657 2.629417 4.519493 2.661706 3.277142 14 H 3.658080 2.541818 4.082625 2.496286 4.397796 15 H 2.561335 3.662953 4.070141 4.420476 2.523977 16 C 3.205961 2.835708 3.330505 3.527211 4.073813 17 H 4.289386 3.887066 4.379722 4.447696 5.088616 18 H 3.436935 2.907857 2.763951 3.679740 4.457550 19 C 2.844514 3.186697 3.314255 4.066260 3.533635 20 H 3.898135 4.277010 4.351774 5.094175 4.458881 21 H 2.890627 3.388878 2.712385 4.417937 3.671314 22 H 3.258001 3.763549 5.388168 3.908025 2.892131 23 H 3.754956 3.251080 5.388903 2.901738 3.875089 6 7 8 9 10 6 C 0.000000 7 C 2.280704 0.000000 8 O 1.220003 3.406444 0.000000 9 O 3.408856 1.220982 4.438320 0.000000 10 C 3.748211 2.825747 4.808860 3.367986 0.000000 11 C 2.803013 3.759738 3.333983 4.832468 2.706412 12 C 4.164838 3.773462 5.141412 4.516330 1.392866 13 C 3.763622 4.173447 4.500738 5.157087 2.389983 14 H 2.923896 4.445546 3.067175 5.589848 3.796461 15 H 4.430455 2.934311 5.563434 3.086567 1.102226 16 C 2.921993 3.494337 3.428181 4.351547 2.519526 17 H 3.950424 4.582571 4.260307 5.356906 3.248432 18 H 2.410446 3.358298 2.654029 4.210061 3.305355 19 C 3.453573 2.942662 4.289908 3.475803 1.490306 20 H 4.539001 3.961028 5.287567 4.295085 2.119055 21 H 3.284340 2.405850 4.116937 2.694714 2.154009 22 H 5.070911 4.476495 6.088552 5.101583 2.172056 23 H 4.470470 5.072928 5.094881 6.094713 3.390142 11 12 13 14 15 11 C 0.000000 12 C 2.391957 0.000000 13 C 1.394837 1.394437 0.000000 14 H 1.102320 3.394764 2.173302 0.000000 15 H 3.795180 2.176701 3.395896 4.874829 0.000000 16 C 1.489338 2.889717 2.493864 2.204961 3.503745 17 H 2.116277 3.452579 2.963645 2.597560 4.204348 18 H 2.156866 3.846473 3.400446 2.485711 4.174435 19 C 2.515378 2.496760 2.888985 3.502444 2.201457 20 H 3.263241 2.985661 3.475566 4.220205 2.589547 21 H 3.283984 3.393667 3.831849 4.156045 2.480266 22 H 3.392053 1.099526 2.168386 4.307470 2.524402 23 H 2.173000 2.168505 1.099602 2.516803 4.309965 16 17 18 19 20 16 C 0.000000 17 H 1.126429 0.000000 18 H 1.123720 1.800256 0.000000 19 C 1.521648 2.169456 2.181274 0.000000 20 H 2.169899 2.260251 2.894486 1.126096 0.000000 21 H 2.179783 2.911299 2.294662 1.124202 1.800538 22 H 3.984890 4.481385 4.943637 3.475860 3.825361 23 H 3.471750 3.802024 4.316446 3.984787 4.508652 21 22 23 21 H 0.000000 22 H 4.312719 0.000000 23 H 4.928072 2.505038 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 -0.301410 -0.717146 -1.106444 2 6 0 -0.281570 0.695956 -1.115421 3 8 0 -2.063587 0.022988 0.277125 4 1 0 0.066351 1.326449 -1.937241 5 1 0 0.051128 -1.368973 -1.909057 6 6 0 -1.397129 1.151002 -0.245740 7 6 0 -1.437260 -1.129337 -0.238528 8 8 0 -1.834019 2.237213 0.097305 9 8 0 -1.912862 -2.200401 0.104142 10 6 0 1.349647 -1.366255 0.163795 11 6 0 1.376802 1.339489 0.110159 12 6 0 2.293767 -0.736974 -0.644116 13 6 0 2.309670 0.657119 -0.670672 14 1 0 1.225307 2.423819 -0.017855 15 1 0 1.163551 -2.449592 0.082233 16 6 0 0.968691 0.779346 1.428421 17 1 0 1.712479 1.146191 2.190685 18 1 0 -0.029542 1.191603 1.738777 19 6 0 0.939117 -0.741813 1.453193 20 1 0 1.647288 -1.112432 2.246432 21 1 0 -0.083459 -1.102398 1.750093 22 1 0 2.891165 -1.312905 -1.365488 23 1 0 2.917522 1.191505 -1.415034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180850 0.8869396 0.6798313 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9953940829 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502937279666E-01 A.U. after 14 cycles Convg = 0.8363D-08 -V/T = 0.9997 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 -0.000263860 0.002936256 0.000360393 2 6 0.000838625 -0.003017254 -0.000896059 3 8 -0.000485917 0.000098141 0.000058432 4 1 0.000727833 0.000052604 -0.000343708 5 1 0.000387725 0.000221814 0.000291404 6 6 -0.000194237 -0.001492981 0.001524958 7 6 0.000692418 -0.000290024 -0.000357210 8 8 -0.000860668 0.001111758 0.000506092 9 8 -0.000307503 0.000687968 -0.000181918 10 6 -0.001413344 -0.001382179 0.002129696 11 6 -0.001010738 0.000988958 -0.000179236 12 6 0.000687444 -0.002124525 -0.000753555 13 6 -0.001437781 0.002066894 -0.000844409 14 1 0.000338995 0.000329868 -0.000154431 15 1 0.000424833 -0.000012414 -0.000890030 16 6 0.000913710 -0.000016010 -0.000254941 17 1 -0.000061974 0.000033611 0.000144696 18 1 -0.000088914 -0.000112133 -0.000058346 19 6 0.000107087 -0.000322967 -0.000213490 20 1 0.000002799 -0.000025923 -0.000041301 21 1 0.000148735 0.000060881 0.000058840 22 1 0.000439460 -0.000113024 0.000031411 23 1 0.000415274 0.000320681 0.000062711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017254 RMS 0.000890071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002304212 RMS 0.000414022 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.08239 -0.00102 0.00351 0.00685 0.00846 Eigenvalues --- 0.00947 0.01416 0.01545 0.01835 0.01877 Eigenvalues --- 0.02403 0.02580 0.02705 0.03207 0.03230 Eigenvalues --- 0.03448 0.03528 0.03655 0.03796 0.03928 Eigenvalues --- 0.04137 0.04296 0.04847 0.05596 0.06169 Eigenvalues --- 0.06833 0.07113 0.07456 0.07610 0.08549 Eigenvalues --- 0.08732 0.08897 0.09589 0.09742 0.10500 Eigenvalues --- 0.12401 0.12762 0.14620 0.16519 0.21613 Eigenvalues --- 0.25538 0.28127 0.28797 0.29282 0.31111 Eigenvalues --- 0.32244 0.32331 0.32453 0.33265 0.34455 Eigenvalues --- 0.34682 0.37300 0.37479 0.37572 0.37859 Eigenvalues --- 0.39658 0.39827 0.41470 0.47558 0.49839 Eigenvalues --- 0.59369 0.93052 0.945811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.48129 0.45579 0.20124 0.18813 0.17590 D3 D7 D12 D64 D49 1 0.14756 -0.14390 -0.14251 -0.14190 0.14182 RFO step: Lambda0=2.694617603D-08 Lambda=-1.04141769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03683049 RMS(Int)= 0.00055589 Iteration 2 RMS(Cart)= 0.00066610 RMS(Int)= 0.00017151 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67069 -0.00176 0.00000 -0.01204 -0.01218 2.65851 R2 2.06435 -0.00007 0.00000 -0.00015 -0.00024 2.06410 R3 2.81140 -0.00013 0.00000 -0.00332 -0.00335 2.80805 R4 4.12326 0.00003 0.00000 0.00873 0.00850 4.13176 R5 2.06487 0.00015 0.00000 0.00057 0.00050 2.06537 R6 2.80794 0.00209 0.00000 0.00666 0.00668 2.81462 R7 4.08215 0.00064 0.00000 -0.00067 -0.00084 4.08131 R8 2.66577 -0.00073 0.00000 -0.00921 -0.00918 2.65659 R9 2.66313 -0.00013 0.00000 0.00453 0.00452 2.66765 R10 4.59374 -0.00018 0.00000 -0.02546 -0.02530 4.56844 R11 4.62225 -0.00063 0.00000 0.01860 0.01880 4.64106 R12 2.30547 0.00146 0.00000 0.00153 0.00153 2.30700 R13 2.30732 -0.00072 0.00000 -0.00150 -0.00150 2.30582 R14 2.63214 0.00088 0.00000 0.00117 0.00120 2.63333 R15 2.08291 0.00001 0.00000 -0.00029 -0.00029 2.08261 R16 2.81627 -0.00026 0.00000 -0.00316 -0.00313 2.81314 R17 2.63586 0.00022 0.00000 -0.00069 -0.00065 2.63521 R18 2.08308 0.00014 0.00000 -0.00115 -0.00115 2.08193 R19 2.81444 0.00059 0.00000 0.00121 0.00123 2.81567 R20 2.63510 0.00230 0.00000 0.01123 0.01130 2.64640 R21 2.07780 0.00013 0.00000 0.00025 0.00025 2.07805 R22 2.07795 0.00006 0.00000 -0.00016 -0.00016 2.07779 R23 2.12864 0.00000 0.00000 -0.00030 -0.00030 2.12835 R24 2.12352 -0.00001 0.00000 0.00030 0.00030 2.12382 R25 2.87550 0.00058 0.00000 0.00229 0.00234 2.87783 R26 2.12801 -0.00001 0.00000 0.00019 0.00019 2.12821 R27 2.12443 -0.00006 0.00000 0.00027 0.00027 2.12470 A1 2.19867 -0.00006 0.00000 0.00062 0.00066 2.19932 A2 1.86654 0.00013 0.00000 0.00391 0.00392 1.87046 A3 1.86558 0.00062 0.00000 0.00128 0.00058 1.86616 A4 2.10562 -0.00016 0.00000 0.00211 0.00203 2.10765 A5 1.57681 -0.00034 0.00000 0.00590 0.00615 1.58296 A6 1.72711 -0.00010 0.00000 -0.02287 -0.02254 1.70457 A7 2.19715 0.00002 0.00000 0.00447 0.00457 2.20172 A8 1.86706 -0.00025 0.00000 -0.00282 -0.00287 1.86419 A9 1.88078 0.00021 0.00000 0.00479 0.00402 1.88480 A10 2.09734 0.00013 0.00000 -0.00605 -0.00606 2.09128 A11 1.58117 -0.00045 0.00000 -0.01370 -0.01347 1.56770 A12 1.72447 0.00053 0.00000 0.01967 0.02009 1.74456 A13 1.88415 -0.00053 0.00000 -0.00264 -0.00269 1.88146 A14 1.90366 0.00003 0.00000 0.00237 0.00233 1.90599 A15 2.35475 -0.00002 0.00000 -0.00315 -0.00315 2.35160 A16 2.02477 -0.00001 0.00000 0.00081 0.00081 2.02558 A17 1.90311 0.00062 0.00000 -0.00127 -0.00138 1.90173 A18 2.35204 -0.00002 0.00000 0.00535 0.00539 2.35743 A19 2.02803 -0.00060 0.00000 -0.00406 -0.00402 2.02402 A20 1.61164 -0.00016 0.00000 -0.01465 -0.01471 1.59693 A21 1.69266 0.00040 0.00000 0.00487 0.00503 1.69769 A22 1.74222 -0.00009 0.00000 0.00374 0.00342 1.74564 A23 2.11247 -0.00056 0.00000 -0.01103 -0.01101 2.10146 A24 2.09354 0.00005 0.00000 0.00072 0.00070 2.09423 A25 2.01455 0.00045 0.00000 0.01247 0.01248 2.02703 A26 1.62091 0.00005 0.00000 0.00760 0.00737 1.62828 A27 1.69275 0.00047 0.00000 0.00293 0.00320 1.69595 A28 1.75155 -0.00039 0.00000 -0.00591 -0.00604 1.74551 A29 2.10381 -0.00020 0.00000 -0.00046 -0.00049 2.10332 A30 2.08837 -0.00010 0.00000 -0.00771 -0.00768 2.08068 A31 2.02094 0.00024 0.00000 0.00618 0.00620 2.02714 A32 2.06060 -0.00010 0.00000 0.00086 0.00077 2.06138 A33 2.10852 -0.00008 0.00000 -0.00065 -0.00061 2.10791 A34 2.10015 0.00018 0.00000 -0.00013 -0.00011 2.10005 A35 2.06100 -0.00039 0.00000 0.00117 0.00106 2.06206 A36 2.10704 0.00010 0.00000 0.00059 0.00061 2.10765 A37 2.10024 0.00031 0.00000 0.00034 0.00033 2.10057 A38 1.87083 -0.00008 0.00000 0.00102 0.00111 1.87194 A39 1.92826 -0.00013 0.00000 -0.00164 -0.00159 1.92668 A40 1.97764 0.00040 0.00000 0.00306 0.00281 1.98045 A41 1.85479 0.00006 0.00000 0.00003 -0.00001 1.85479 A42 1.90433 0.00007 0.00000 0.00123 0.00136 1.90569 A43 1.92302 -0.00033 0.00000 -0.00368 -0.00367 1.91935 A44 1.98169 -0.00002 0.00000 0.00223 0.00201 1.98370 A45 1.87373 -0.00001 0.00000 -0.00011 -0.00009 1.87364 A46 1.92268 0.00006 0.00000 0.00086 0.00097 1.92365 A47 1.90526 0.00009 0.00000 0.00028 0.00048 1.90573 A48 1.92050 -0.00007 0.00000 -0.00233 -0.00240 1.91811 A49 1.85503 -0.00004 0.00000 -0.00108 -0.00112 1.85392 D1 0.02843 -0.00020 0.00000 0.04069 0.04070 0.06913 D2 2.65324 -0.00037 0.00000 0.02984 0.02997 2.68321 D3 -1.79009 0.00021 0.00000 0.05274 0.05306 -1.73704 D4 -2.61727 0.00001 0.00000 0.02635 0.02624 -2.59103 D5 0.00754 -0.00015 0.00000 0.01550 0.01551 0.02305 D6 1.84739 0.00043 0.00000 0.03840 0.03859 1.88598 D7 1.82942 -0.00017 0.00000 0.04986 0.04966 1.87907 D8 -1.82896 -0.00033 0.00000 0.03901 0.03893 -1.79003 D9 0.01089 0.00024 0.00000 0.06191 0.06201 0.07290 D10 -0.01848 0.00012 0.00000 -0.02148 -0.02140 -0.03988 D11 3.12621 -0.00029 0.00000 -0.03056 -0.03039 3.09583 D12 -2.69603 0.00029 0.00000 -0.03435 -0.03444 -2.73047 D13 0.44866 -0.00011 0.00000 -0.04343 -0.04342 0.40524 D14 1.91575 0.00079 0.00000 -0.02781 -0.02834 1.88741 D15 -1.22275 0.00038 0.00000 -0.03688 -0.03732 -1.26007 D16 -1.04869 -0.00022 0.00000 -0.05272 -0.05264 -1.10134 D17 3.11115 0.00033 0.00000 -0.03965 -0.03961 3.07155 D18 1.06216 -0.00021 0.00000 -0.05473 -0.05473 1.00743 D19 1.18543 -0.00026 0.00000 -0.04943 -0.04937 1.13606 D20 -0.93791 0.00029 0.00000 -0.03637 -0.03634 -0.97425 D21 -2.98690 -0.00025 0.00000 -0.05144 -0.05146 -3.03837 D22 -2.98368 -0.00049 0.00000 -0.04852 -0.04847 -3.03215 D23 1.17616 0.00006 0.00000 -0.03545 -0.03543 1.14073 D24 -0.87283 -0.00049 0.00000 -0.05052 -0.05055 -0.92339 D25 0.00574 0.00013 0.00000 -0.00465 -0.00474 0.00100 D26 -3.14004 0.00030 0.00000 0.00630 0.00609 -3.13395 D27 2.66594 -0.00005 0.00000 -0.01110 -0.01096 2.65498 D28 -0.47984 0.00012 0.00000 -0.00014 -0.00014 -0.47997 D29 -1.94409 -0.00023 0.00000 -0.01671 -0.01617 -1.96026 D30 1.19331 -0.00006 0.00000 -0.00575 -0.00534 1.18797 D31 1.02776 0.00015 0.00000 -0.05435 -0.05438 0.97338 D32 -3.13927 0.00002 0.00000 -0.05311 -0.05312 3.09080 D33 -1.08144 0.00030 0.00000 -0.04726 -0.04721 -1.12865 D34 -1.21036 0.00026 0.00000 -0.05477 -0.05480 -1.26515 D35 0.90580 0.00012 0.00000 -0.05353 -0.05354 0.85226 D36 2.96363 0.00041 0.00000 -0.04768 -0.04764 2.91600 D37 2.96664 0.00015 0.00000 -0.04810 -0.04805 2.91859 D38 -1.20039 0.00002 0.00000 -0.04686 -0.04679 -1.24718 D39 0.85745 0.00030 0.00000 -0.04101 -0.04089 0.81656 D40 -0.01734 -0.00004 0.00000 -0.00880 -0.00862 -0.02596 D41 3.12755 -0.00018 0.00000 -0.01742 -0.01717 3.11038 D42 0.02205 -0.00005 0.00000 0.01848 0.01826 0.04031 D43 -3.12199 0.00028 0.00000 0.02568 0.02534 -3.09665 D44 1.20049 -0.00040 0.00000 -0.00312 -0.00350 1.19699 D45 -1.76321 -0.00042 0.00000 -0.00360 -0.00389 -1.76709 D46 2.93864 -0.00011 0.00000 -0.00801 -0.00801 2.93063 D47 -0.02506 -0.00013 0.00000 -0.00850 -0.00840 -0.03346 D48 -0.59272 -0.00021 0.00000 0.00119 0.00120 -0.59152 D49 2.72676 -0.00023 0.00000 0.00071 0.00081 2.72758 D50 -1.16052 0.00036 0.00000 -0.01262 -0.01227 -1.17279 D51 3.01515 0.00028 0.00000 -0.01428 -0.01406 3.00109 D52 1.00237 0.00030 0.00000 -0.01338 -0.01319 0.98917 D53 0.55840 0.00013 0.00000 -0.02750 -0.02741 0.53099 D54 -1.54912 0.00005 0.00000 -0.02916 -0.02920 -1.57832 D55 2.72128 0.00007 0.00000 -0.02826 -0.02834 2.69295 D56 -2.95200 -0.00017 0.00000 -0.02370 -0.02351 -2.97551 D57 1.22367 -0.00026 0.00000 -0.02535 -0.02530 1.19837 D58 -0.78911 -0.00024 0.00000 -0.02446 -0.02443 -0.81355 D59 -1.19990 0.00037 0.00000 0.00125 0.00159 -1.19830 D60 1.75766 0.00056 0.00000 0.01411 0.01431 1.77197 D61 -2.94255 -0.00018 0.00000 -0.00673 -0.00657 -2.94912 D62 0.01500 0.00001 0.00000 0.00612 0.00615 0.02116 D63 0.60882 -0.00007 0.00000 -0.00256 -0.00253 0.60629 D64 -2.71681 0.00011 0.00000 0.01029 0.01019 -2.70662 D65 -3.03812 -0.00020 0.00000 -0.01749 -0.01770 -3.05582 D66 -1.02433 -0.00025 0.00000 -0.01773 -0.01791 -1.04224 D67 1.14320 -0.00048 0.00000 -0.02158 -0.02189 1.12130 D68 1.51089 0.00001 0.00000 -0.02075 -0.02065 1.49025 D69 -2.75850 -0.00004 0.00000 -0.02099 -0.02086 -2.77936 D70 -0.59097 -0.00027 0.00000 -0.02484 -0.02484 -0.61581 D71 -1.23971 0.00020 0.00000 -0.01545 -0.01544 -1.25515 D72 0.77408 0.00016 0.00000 -0.01569 -0.01565 0.75843 D73 2.94161 -0.00008 0.00000 -0.01954 -0.01963 2.92198 D74 -0.00325 0.00006 0.00000 0.01254 0.01252 0.00927 D75 -2.96155 -0.00010 0.00000 -0.00029 -0.00017 -2.96173 D76 2.96133 0.00005 0.00000 0.01297 0.01286 2.97419 D77 0.00303 -0.00011 0.00000 0.00014 0.00016 0.00319 D78 0.01986 0.00006 0.00000 0.03701 0.03706 0.05692 D79 2.10953 0.00009 0.00000 0.03851 0.03859 2.14812 D80 -2.14421 0.00005 0.00000 0.03604 0.03617 -2.10804 D81 -2.06290 -0.00015 0.00000 0.03292 0.03290 -2.02999 D82 0.02677 -0.00012 0.00000 0.03442 0.03444 0.06121 D83 2.05622 -0.00015 0.00000 0.03196 0.03201 2.08823 D84 2.19024 -0.00007 0.00000 0.03427 0.03421 2.22445 D85 -2.00328 -0.00004 0.00000 0.03576 0.03574 -1.96754 D86 0.02617 -0.00008 0.00000 0.03330 0.03331 0.05948 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.146767 0.001800 NO RMS Displacement 0.036845 0.001200 NO Predicted change in Energy=-1.384526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.419436 8.847810 -1.934970 2 6 0 -8.827164 10.194151 -1.951552 3 8 0 -9.250728 9.354476 0.213580 4 1 0 -9.207559 10.741970 -2.817418 5 1 0 -8.369748 8.181160 -2.798785 6 6 0 -9.350475 10.502524 -0.591603 7 6 0 -8.718923 8.315432 -0.580369 8 8 0 -9.828939 11.491266 -0.058836 9 8 0 -8.614123 7.227969 -0.036956 10 6 0 -6.238950 8.845105 -1.773835 11 6 0 -7.054540 11.427934 -1.958151 12 6 0 -6.110761 9.487712 -3.003658 13 6 0 -6.536809 10.818232 -3.100442 14 1 0 -7.565077 12.401814 -2.026509 15 1 0 -6.106037 7.753691 -1.698273 16 6 0 -6.488621 11.075359 -0.625673 17 1 0 -5.588163 11.731502 -0.460930 18 1 0 -7.218298 11.331448 0.189856 19 6 0 -6.071660 9.615174 -0.510868 20 1 0 -4.983140 9.562248 -0.226890 21 1 0 -6.638571 9.119823 0.324228 22 1 0 -5.845117 8.922563 -3.908804 23 1 0 -6.612026 11.307552 -4.082199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406823 0.000000 3 O 2.358819 2.360563 0.000000 4 H 2.233316 1.092946 3.333760 0.000000 5 H 1.092276 2.231405 3.350692 2.694444 0.000000 6 C 2.325844 1.489433 1.405804 2.243215 3.349957 7 C 1.485955 2.328399 1.411660 3.336352 2.249738 8 O 3.534748 2.503685 2.230339 2.925292 4.537991 9 O 2.502847 3.536848 2.233845 4.520104 2.931892 10 C 2.186433 2.924100 3.644184 3.674208 2.455941 11 C 2.918992 2.159736 3.720065 2.417515 3.602496 12 C 2.623270 2.997470 4.497528 3.346342 2.617647 13 C 2.963979 2.637262 4.526663 2.686787 3.225649 14 H 3.656399 2.544063 4.140735 2.465434 4.365527 15 H 2.570007 3.663949 4.013324 4.449915 2.553085 16 C 3.225567 2.829005 3.360806 3.508208 4.078903 17 H 4.301696 3.882851 4.418099 4.430829 5.080130 18 H 3.482252 2.909900 2.835446 3.653538 4.492452 19 C 2.851134 3.162844 3.270972 4.052617 3.545725 20 H 3.903344 4.260315 4.295287 5.093948 4.471148 21 H 2.889541 3.335161 2.625008 4.370470 3.692055 22 H 3.244799 3.786868 5.364585 3.975850 2.855798 23 H 3.731977 3.268968 5.406567 2.942166 3.809339 6 7 8 9 10 6 C 0.000000 7 C 2.276479 0.000000 8 O 1.220811 3.404417 0.000000 9 O 3.401846 1.220187 4.433053 0.000000 10 C 3.718373 2.802710 4.778223 3.357577 0.000000 11 C 2.827570 3.788947 3.362841 4.874730 2.714805 12 C 4.164564 3.748210 5.148888 4.491612 1.393500 13 C 3.782943 4.168500 4.532380 5.156565 2.396213 14 H 2.975551 4.485666 3.134630 5.641585 3.804292 15 H 4.393994 2.896970 5.524239 3.053990 1.102070 16 C 2.918820 3.548732 3.413504 4.434722 2.520842 17 H 3.960108 4.635242 4.266565 5.442242 3.237056 18 H 2.417431 3.455644 2.627325 4.340312 3.316188 19 C 3.397725 2.949943 4.223885 3.519582 1.488649 20 H 4.482271 3.954185 5.218345 4.320761 2.117638 21 H 3.178842 2.406908 3.993611 2.759052 2.153377 22 H 5.078152 4.439126 6.106663 5.052746 2.172371 23 H 4.509038 5.065038 5.154583 6.084026 3.395788 11 12 13 14 15 11 C 0.000000 12 C 2.397553 0.000000 13 C 1.394493 1.400416 0.000000 14 H 1.101709 3.400271 2.172188 0.000000 15 H 3.803584 2.170456 3.397507 4.882784 0.000000 16 C 1.489990 2.884131 2.488558 2.209204 3.511455 17 H 2.117566 3.431205 2.949749 2.609319 4.197879 18 H 2.156399 3.850263 3.399099 2.485601 4.195533 19 C 2.519281 2.496352 2.893027 3.506112 2.208219 20 H 3.281577 2.997920 3.499813 4.238887 2.587806 21 H 3.272562 3.389506 3.824044 4.141962 2.498083 22 H 3.397740 1.099659 2.173809 4.313523 2.514117 23 H 2.172991 2.174013 1.099517 2.516262 4.309182 16 17 18 19 20 16 C 0.000000 17 H 1.126272 0.000000 18 H 1.123876 1.800252 0.000000 19 C 1.522884 2.171430 2.179768 0.000000 20 H 2.171407 2.264176 2.880917 1.126198 0.000000 21 H 2.179202 2.922448 2.290290 1.124343 1.799979 22 H 3.978389 4.454661 4.948471 3.475197 3.835191 23 H 3.466513 3.787033 4.314926 3.988802 4.534618 21 22 23 21 H 0.000000 22 H 4.311269 0.000000 23 H 4.919701 2.511253 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 -0.312698 -0.727756 -1.093753 2 6 0 -0.270949 0.678128 -1.123745 3 8 0 -2.055283 0.054472 0.290278 4 1 0 0.069578 1.295349 -1.958976 5 1 0 0.046047 -1.397783 -1.878248 6 6 0 -1.374910 1.160634 -0.248035 7 6 0 -1.457741 -1.114259 -0.229141 8 8 0 -1.794843 2.259418 0.078630 9 8 0 -1.968963 -2.170126 0.106496 10 6 0 1.292619 -1.383886 0.237766 11 6 0 1.433782 1.319779 0.036701 12 6 0 2.261653 -0.837851 -0.601674 13 6 0 2.330822 0.556655 -0.710006 14 1 0 1.328266 2.400436 -0.149874 15 1 0 1.069415 -2.462599 0.204330 16 6 0 1.022013 0.843332 1.387077 17 1 0 1.799638 1.201119 2.119045 18 1 0 0.054637 1.325858 1.694404 19 6 0 0.901789 -0.671627 1.485169 20 1 0 1.573555 -1.043724 2.308938 21 1 0 -0.145241 -0.954010 1.782046 22 1 0 2.838544 -1.477152 -1.285590 23 1 0 2.959980 1.023503 -1.481465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192232 0.8860760 0.6793864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9833767255 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501514334964E-01 A.U. after 15 cycles Convg = 0.6092D-08 -V/T = 0.9997 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 -0.000270826 -0.002079500 -0.000190137 2 6 -0.002370101 0.001535671 -0.000101266 3 8 -0.000228524 -0.002643615 0.000584526 4 1 0.001048762 0.000118949 -0.000526773 5 1 0.000379606 -0.000178770 0.000287465 6 6 -0.001184422 0.002525818 -0.000216556 7 6 0.000098885 -0.000036529 0.001203548 8 8 -0.000131001 0.000579788 -0.000080384 9 8 0.000427720 -0.000449179 0.000100232 10 6 0.000168373 0.000518796 -0.002385904 11 6 0.001943673 -0.000701708 -0.000777241 12 6 -0.001140782 0.002485469 0.000546767 13 6 0.000488054 -0.002007620 0.000261198 14 1 0.000226020 0.000376745 0.000235591 15 1 0.000286975 -0.000019662 0.000348403 16 6 -0.000068664 -0.000328012 0.000270145 17 1 -0.000011877 -0.000087211 -0.000036824 18 1 -0.000032480 -0.000005218 -0.000054913 19 6 0.000059433 0.000261760 0.000376882 20 1 -0.000031823 0.000154074 -0.000090014 21 1 0.000154303 -0.000032037 0.000045709 22 1 0.000070657 0.000227150 0.000138445 23 1 0.000118039 -0.000215158 0.000061102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643615 RMS 0.000897179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002881046 RMS 0.000477444 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 24 32 33 34 Eigenvalues --- -0.08232 0.00021 0.00408 0.00724 0.00853 Eigenvalues --- 0.00944 0.01415 0.01547 0.01840 0.01878 Eigenvalues --- 0.02395 0.02576 0.02714 0.03205 0.03237 Eigenvalues --- 0.03446 0.03525 0.03655 0.03798 0.03929 Eigenvalues --- 0.04148 0.04299 0.04855 0.05594 0.06175 Eigenvalues --- 0.06835 0.07110 0.07455 0.07605 0.08557 Eigenvalues --- 0.08728 0.08915 0.09610 0.09738 0.10496 Eigenvalues --- 0.12389 0.12766 0.14620 0.16515 0.21611 Eigenvalues --- 0.25584 0.28183 0.28804 0.29274 0.31167 Eigenvalues --- 0.32244 0.32331 0.32472 0.33266 0.34496 Eigenvalues --- 0.34717 0.37298 0.37490 0.37575 0.37853 Eigenvalues --- 0.39658 0.39831 0.41508 0.47646 0.49847 Eigenvalues --- 0.59363 0.93065 0.945931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.48763 0.44959 0.19503 0.19419 0.17710 D3 D12 D49 D64 A5 1 0.15705 -0.15091 0.14221 -0.13841 -0.13836 RFO step: Lambda0=1.806459900D-05 Lambda=-4.98526287D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03490372 RMS(Int)= 0.00047907 Iteration 2 RMS(Cart)= 0.00059199 RMS(Int)= 0.00013393 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65851 0.00217 0.00000 -0.00155 -0.00162 2.65689 R2 2.06410 -0.00005 0.00000 0.00063 0.00057 2.06467 R3 2.80805 0.00096 0.00000 0.00091 0.00092 2.80897 R4 4.13176 0.00063 0.00000 -0.00982 -0.00997 4.12179 R5 2.06537 -0.00007 0.00000 -0.00047 -0.00054 2.06483 R6 2.81462 0.00102 0.00000 -0.00187 -0.00187 2.81275 R7 4.08131 0.00107 0.00000 0.01193 0.01175 4.09306 R8 2.65659 0.00288 0.00000 -0.00020 -0.00022 2.65637 R9 2.66765 0.00012 0.00000 0.00008 0.00007 2.66772 R10 4.56844 0.00040 0.00000 0.02355 0.02372 4.59216 R11 4.64106 -0.00012 0.00000 -0.02493 -0.02479 4.61626 R12 2.30700 0.00049 0.00000 0.00009 0.00009 2.30709 R13 2.30582 0.00048 0.00000 -0.00021 -0.00021 2.30561 R14 2.63333 -0.00056 0.00000 0.00081 0.00086 2.63420 R15 2.08261 0.00008 0.00000 -0.00020 -0.00020 2.08241 R16 2.81314 0.00025 0.00000 -0.00088 -0.00089 2.81225 R17 2.63521 -0.00040 0.00000 -0.00040 -0.00036 2.63485 R18 2.08193 0.00021 0.00000 -0.00020 -0.00020 2.08173 R19 2.81567 -0.00007 0.00000 0.00027 0.00027 2.81594 R20 2.64640 -0.00259 0.00000 0.00177 0.00188 2.64828 R21 2.07805 -0.00021 0.00000 -0.00008 -0.00008 2.07797 R22 2.07779 -0.00016 0.00000 0.00015 0.00015 2.07794 R23 2.12835 -0.00007 0.00000 -0.00027 -0.00027 2.12808 R24 2.12382 -0.00002 0.00000 0.00056 0.00056 2.12438 R25 2.87783 -0.00067 0.00000 0.00054 0.00053 2.87836 R26 2.12821 -0.00006 0.00000 0.00031 0.00031 2.12851 R27 2.12470 -0.00003 0.00000 -0.00038 -0.00038 2.12432 A1 2.19932 0.00013 0.00000 -0.00084 -0.00080 2.19853 A2 1.87046 0.00019 0.00000 -0.00181 -0.00185 1.86862 A3 1.86616 -0.00048 0.00000 0.00729 0.00671 1.87287 A4 2.10765 -0.00019 0.00000 -0.00367 -0.00372 2.10393 A5 1.58296 -0.00036 0.00000 -0.00894 -0.00876 1.57419 A6 1.70457 0.00063 0.00000 0.01667 0.01695 1.72151 A7 2.20172 -0.00002 0.00000 0.00078 0.00080 2.20252 A8 1.86419 0.00005 0.00000 0.00231 0.00231 1.86651 A9 1.88480 -0.00059 0.00000 -0.00310 -0.00367 1.88113 A10 2.09128 0.00006 0.00000 0.00427 0.00420 2.09547 A11 1.56770 -0.00029 0.00000 0.00711 0.00731 1.57501 A12 1.74456 0.00080 0.00000 -0.01998 -0.01974 1.72482 A13 1.88146 0.00061 0.00000 -0.00050 -0.00053 1.88093 A14 1.90599 -0.00077 0.00000 -0.00048 -0.00049 1.90550 A15 2.35160 -0.00002 0.00000 0.00066 0.00067 2.35227 A16 2.02558 0.00079 0.00000 -0.00018 -0.00017 2.02540 A17 1.90173 -0.00006 0.00000 0.00092 0.00091 1.90265 A18 2.35743 -0.00026 0.00000 0.00045 0.00046 2.35788 A19 2.02402 0.00032 0.00000 -0.00137 -0.00137 2.02265 A20 1.59693 0.00013 0.00000 0.01050 0.01039 1.60732 A21 1.69769 -0.00026 0.00000 -0.00175 -0.00154 1.69615 A22 1.74564 0.00038 0.00000 -0.00023 -0.00036 1.74528 A23 2.10146 0.00034 0.00000 -0.00362 -0.00360 2.09786 A24 2.09423 -0.00018 0.00000 -0.00460 -0.00465 2.08958 A25 2.02703 -0.00025 0.00000 0.00487 0.00488 2.03191 A26 1.62828 0.00007 0.00000 -0.01074 -0.01084 1.61745 A27 1.69595 -0.00022 0.00000 -0.00047 -0.00026 1.69569 A28 1.74551 0.00034 0.00000 0.00036 0.00021 1.74572 A29 2.10332 0.00007 0.00000 0.00156 0.00157 2.10489 A30 2.08068 -0.00001 0.00000 0.00366 0.00360 2.08428 A31 2.02714 -0.00014 0.00000 -0.00076 -0.00075 2.02639 A32 2.06138 0.00047 0.00000 0.00010 -0.00001 2.06137 A33 2.10791 -0.00013 0.00000 0.00032 0.00037 2.10828 A34 2.10005 -0.00029 0.00000 -0.00005 -0.00002 2.10003 A35 2.06206 0.00018 0.00000 0.00071 0.00060 2.06266 A36 2.10765 0.00012 0.00000 -0.00087 -0.00081 2.10684 A37 2.10057 -0.00026 0.00000 0.00027 0.00031 2.10089 A38 1.87194 0.00000 0.00000 0.00194 0.00201 1.87396 A39 1.92668 0.00006 0.00000 -0.00241 -0.00230 1.92438 A40 1.98045 -0.00014 0.00000 0.00321 0.00291 1.98337 A41 1.85479 0.00001 0.00000 -0.00153 -0.00157 1.85322 A42 1.90569 -0.00021 0.00000 0.00023 0.00038 1.90607 A43 1.91935 0.00027 0.00000 -0.00163 -0.00161 1.91774 A44 1.98370 -0.00022 0.00000 -0.00061 -0.00091 1.98279 A45 1.87364 0.00015 0.00000 -0.00245 -0.00235 1.87129 A46 1.92365 0.00003 0.00000 0.00175 0.00184 1.92549 A47 1.90573 -0.00023 0.00000 -0.00065 -0.00051 1.90522 A48 1.91811 0.00031 0.00000 0.00062 0.00065 1.91876 A49 1.85392 -0.00004 0.00000 0.00137 0.00133 1.85525 D1 0.06913 -0.00026 0.00000 -0.04063 -0.04064 0.02850 D2 2.68321 -0.00005 0.00000 -0.02512 -0.02502 2.65819 D3 -1.73704 0.00062 0.00000 -0.04798 -0.04779 -1.78483 D4 -2.59103 -0.00048 0.00000 -0.02616 -0.02627 -2.61731 D5 0.02305 -0.00027 0.00000 -0.01065 -0.01065 0.01239 D6 1.88598 0.00040 0.00000 -0.03351 -0.03343 1.85255 D7 1.87907 -0.00107 0.00000 -0.04694 -0.04718 1.83190 D8 -1.79003 -0.00086 0.00000 -0.03143 -0.03156 -1.82159 D9 0.07290 -0.00019 0.00000 -0.05429 -0.05433 0.01857 D10 -0.03988 0.00045 0.00000 0.01161 0.01169 -0.02819 D11 3.09583 0.00027 0.00000 0.01209 0.01224 3.10807 D12 -2.73047 0.00015 0.00000 0.02426 0.02418 -2.70628 D13 0.40524 -0.00003 0.00000 0.02474 0.02474 0.42997 D14 1.88741 0.00022 0.00000 0.02534 0.02495 1.91236 D15 -1.26007 0.00005 0.00000 0.02581 0.02550 -1.23457 D16 -1.10134 0.00044 0.00000 0.04714 0.04724 -1.05410 D17 3.07155 0.00010 0.00000 0.04927 0.04933 3.12088 D18 1.00743 0.00034 0.00000 0.04471 0.04475 1.05218 D19 1.13606 0.00031 0.00000 0.04454 0.04458 1.18064 D20 -0.97425 -0.00003 0.00000 0.04667 0.04668 -0.92757 D21 -3.03837 0.00021 0.00000 0.04212 0.04209 -2.99627 D22 -3.03215 0.00012 0.00000 0.04094 0.04092 -2.99123 D23 1.14073 -0.00022 0.00000 0.04307 0.04301 1.18374 D24 -0.92339 0.00002 0.00000 0.03852 0.03842 -0.88496 D25 0.00100 0.00001 0.00000 0.00639 0.00632 0.00731 D26 -3.13395 -0.00008 0.00000 0.00417 0.00401 -3.12994 D27 2.65498 0.00017 0.00000 0.01951 0.01960 2.67458 D28 -0.47997 0.00008 0.00000 0.01729 0.01730 -0.46267 D29 -1.96026 0.00032 0.00000 0.01702 0.01739 -1.94287 D30 1.18797 0.00023 0.00000 0.01479 0.01509 1.20306 D31 0.97338 -0.00008 0.00000 0.04768 0.04757 1.02095 D32 3.09080 -0.00002 0.00000 0.04725 0.04719 3.13799 D33 -1.12865 -0.00015 0.00000 0.04642 0.04639 -1.08226 D34 -1.26515 0.00021 0.00000 0.04470 0.04463 -1.22052 D35 0.85226 0.00026 0.00000 0.04426 0.04425 0.89652 D36 2.91600 0.00014 0.00000 0.04343 0.04345 2.95945 D37 2.91859 0.00012 0.00000 0.04089 0.04088 2.95948 D38 -1.24718 0.00018 0.00000 0.04045 0.04050 -1.20667 D39 0.81656 0.00005 0.00000 0.03962 0.03970 0.85626 D40 -0.02596 0.00027 0.00000 0.00088 0.00102 -0.02494 D41 3.11038 0.00034 0.00000 0.00265 0.00285 3.11323 D42 0.04031 -0.00043 0.00000 -0.00751 -0.00765 0.03266 D43 -3.09665 -0.00029 0.00000 -0.00789 -0.00809 -3.10475 D44 1.19699 0.00052 0.00000 -0.00051 -0.00078 1.19622 D45 -1.76709 0.00024 0.00000 -0.00283 -0.00300 -1.77009 D46 2.93063 0.00035 0.00000 0.00329 0.00317 2.93380 D47 -0.03346 0.00007 0.00000 0.00097 0.00095 -0.03251 D48 -0.59152 0.00003 0.00000 -0.00579 -0.00579 -0.59731 D49 2.72758 -0.00025 0.00000 -0.00812 -0.00802 2.71956 D50 -1.17279 -0.00048 0.00000 0.02191 0.02215 -1.15063 D51 3.00109 -0.00016 0.00000 0.02481 0.02500 3.02608 D52 0.98917 -0.00021 0.00000 0.02363 0.02377 1.01294 D53 0.53099 -0.00014 0.00000 0.03301 0.03301 0.56400 D54 -1.57832 0.00018 0.00000 0.03592 0.03585 -1.54247 D55 2.69295 0.00013 0.00000 0.03473 0.03463 2.72757 D56 -2.97551 -0.00032 0.00000 0.02261 0.02268 -2.95283 D57 1.19837 0.00001 0.00000 0.02551 0.02552 1.22389 D58 -0.81355 -0.00005 0.00000 0.02433 0.02430 -0.78925 D59 -1.19830 -0.00045 0.00000 -0.00109 -0.00082 -1.19912 D60 1.77197 -0.00025 0.00000 -0.00029 -0.00011 1.77186 D61 -2.94912 -0.00025 0.00000 0.00575 0.00584 -2.94328 D62 0.02116 -0.00005 0.00000 0.00655 0.00654 0.02770 D63 0.60629 -0.00001 0.00000 -0.00628 -0.00629 0.60000 D64 -2.70662 0.00019 0.00000 -0.00549 -0.00558 -2.71221 D65 -3.05582 0.00016 0.00000 0.02554 0.02536 -3.03046 D66 -1.04224 0.00021 0.00000 0.02357 0.02342 -1.01882 D67 1.12130 0.00051 0.00000 0.02193 0.02167 1.14298 D68 1.49025 -0.00013 0.00000 0.03698 0.03703 1.52728 D69 -2.77936 -0.00008 0.00000 0.03500 0.03509 -2.74427 D70 -0.61581 0.00022 0.00000 0.03337 0.03334 -0.58247 D71 -1.25515 0.00006 0.00000 0.02497 0.02495 -1.23020 D72 0.75843 0.00011 0.00000 0.02300 0.02302 0.78145 D73 2.92198 0.00041 0.00000 0.02136 0.02127 2.94324 D74 0.00927 0.00000 0.00000 -0.00765 -0.00764 0.00163 D75 -2.96173 -0.00024 0.00000 -0.00832 -0.00823 -2.96995 D76 2.97419 0.00029 0.00000 -0.00529 -0.00539 2.96881 D77 0.00319 0.00006 0.00000 -0.00597 -0.00597 -0.00278 D78 0.05692 -0.00012 0.00000 -0.04396 -0.04398 0.01294 D79 2.14812 -0.00024 0.00000 -0.04793 -0.04792 2.10020 D80 -2.10804 -0.00024 0.00000 -0.04630 -0.04624 -2.15428 D81 -2.02999 0.00012 0.00000 -0.04866 -0.04869 -2.07869 D82 0.06121 0.00000 0.00000 -0.05263 -0.05263 0.00858 D83 2.08823 0.00000 0.00000 -0.05100 -0.05095 2.03728 D84 2.22445 0.00007 0.00000 -0.04603 -0.04611 2.17834 D85 -1.96754 -0.00005 0.00000 -0.05000 -0.05005 -2.01758 D86 0.05948 -0.00005 0.00000 -0.04836 -0.04837 0.01112 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.131880 0.001800 NO RMS Displacement 0.034900 0.001200 NO Predicted change in Energy=-1.987097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.414276 8.841311 -1.915795 2 6 0 -8.828643 10.183693 -1.970984 3 8 0 -9.269090 9.402525 0.211178 4 1 0 -9.187992 10.712148 -2.857272 5 1 0 -8.371163 8.147878 -2.759014 6 6 0 -9.371212 10.525744 -0.627820 7 6 0 -8.715622 8.347749 -0.546453 8 8 0 -9.864605 11.524673 -0.128623 9 8 0 -8.598046 7.280395 0.032787 10 6 0 -6.236582 8.838947 -1.792906 11 6 0 -7.054304 11.425479 -1.938712 12 6 0 -6.115914 9.498221 -3.015163 13 6 0 -6.538769 10.832195 -3.090373 14 1 0 -7.567178 12.399014 -1.990880 15 1 0 -6.102942 7.746558 -1.736790 16 6 0 -6.497759 11.048034 -0.608941 17 1 0 -5.616503 11.720386 -0.410193 18 1 0 -7.245925 11.264285 0.201767 19 6 0 -6.048553 9.595040 -0.524979 20 1 0 -4.950481 9.561328 -0.276408 21 1 0 -6.579374 9.077950 0.320325 22 1 0 -5.857131 8.945452 -3.929837 23 1 0 -6.612801 11.337911 -4.063968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405965 0.000000 3 O 2.360017 2.359247 0.000000 4 H 2.232722 1.092658 3.337225 0.000000 5 H 1.092578 2.230431 3.347006 2.693018 0.000000 6 C 2.326354 1.488445 1.405690 2.244721 3.346092 7 C 1.486442 2.326532 1.411695 3.339670 2.248116 8 O 3.535233 2.503146 2.230160 2.926350 4.533439 9 O 2.503437 3.535168 2.232837 4.525196 2.932260 10 C 2.181160 2.925549 3.678326 3.654118 2.442822 11 C 2.920270 2.165953 3.690480 2.430066 3.626249 12 C 2.631085 2.986483 4.512311 3.306994 2.641059 13 C 2.976706 2.630040 4.516508 2.662166 3.266960 14 H 3.657932 2.549379 4.089560 2.494632 4.394153 15 H 2.563744 3.663866 4.069557 4.423543 2.520085 16 C 3.201645 2.834654 3.325743 3.522096 4.067353 17 H 4.287592 3.887845 4.370351 4.445253 5.086053 18 H 3.423436 2.897157 2.749442 3.665269 4.443465 19 C 2.845895 3.188470 3.309206 4.067382 3.532664 20 H 3.899216 4.277740 4.348947 5.093303 4.456707 21 H 2.902256 3.395875 2.711426 4.424094 3.682101 22 H 3.256716 3.768319 5.385015 3.919980 2.885708 23 H 3.754060 3.259256 5.392444 2.911924 3.869244 6 7 8 9 10 6 C 0.000000 7 C 2.275979 0.000000 8 O 1.220858 3.404055 0.000000 9 O 3.400952 1.220077 4.432169 0.000000 10 C 3.745479 2.817900 4.810979 3.367306 0.000000 11 C 2.809986 3.764410 3.344257 4.842692 2.716629 12 C 4.165594 3.765182 5.146970 4.513283 1.393957 13 C 3.765742 4.169255 4.506958 5.158491 2.397452 14 H 2.936258 4.451746 3.083933 5.599837 3.805753 15 H 4.431170 2.933330 5.568703 3.094228 1.101962 16 C 2.920595 3.494905 3.434172 4.360977 2.519931 17 H 3.946184 4.582334 4.261919 5.366502 3.255624 18 H 2.398020 3.350526 2.652252 4.210482 3.298448 19 C 3.452078 2.944393 4.294512 3.488351 1.488178 20 H 4.538331 3.965096 5.293881 4.313117 2.115574 21 H 3.284728 2.418274 4.120770 2.718256 2.154153 22 H 5.074387 4.469397 6.096020 5.097785 2.172970 23 H 4.480575 5.073050 5.108429 6.098198 3.397658 11 12 13 14 15 11 C 0.000000 12 C 2.398675 0.000000 13 C 1.394305 1.401410 0.000000 14 H 1.101604 3.401459 2.172885 0.000000 15 H 3.805301 2.168578 3.397541 4.884044 0.000000 16 C 1.490133 2.887495 2.491139 2.208746 3.511077 17 H 2.119106 3.460245 2.970324 2.600815 4.217557 18 H 2.155076 3.839863 3.394843 2.489681 4.175980 19 C 2.522039 2.492976 2.890002 3.509609 2.210956 20 H 3.265636 2.977078 3.472198 4.223621 2.598897 21 H 3.292369 3.393656 3.835607 4.164959 2.496259 22 H 3.398285 1.099614 2.174657 4.314036 2.511419 23 H 2.172397 2.175166 1.099598 2.516837 4.309701 16 17 18 19 20 16 C 0.000000 17 H 1.126131 0.000000 18 H 1.124173 1.799317 0.000000 19 C 1.523163 2.171851 2.179045 0.000000 20 H 2.171391 2.263408 2.897892 1.126359 0.000000 21 H 2.179776 2.905726 2.288756 1.124140 1.800843 22 H 3.982412 4.488436 4.937195 3.471551 3.814297 23 H 3.469074 3.806438 4.313092 3.985024 4.501684 21 22 23 21 H 0.000000 22 H 4.313127 0.000000 23 H 4.932602 2.512546 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 -0.299326 -0.713846 -1.103727 2 6 0 -0.284122 0.691980 -1.116329 3 8 0 -2.058040 0.021989 0.287370 4 1 0 0.061218 1.326213 -1.936325 5 1 0 0.056186 -1.366613 -1.904497 6 6 0 -1.399762 1.145694 -0.241709 7 6 0 -1.432923 -1.130039 -0.236980 8 8 0 -1.842826 2.233159 0.092367 9 8 0 -1.917734 -2.198373 0.097992 10 6 0 1.345069 -1.369162 0.170631 11 6 0 1.381700 1.346392 0.103562 12 6 0 2.290610 -0.744728 -0.641248 13 6 0 2.308624 0.656124 -0.676455 14 1 0 1.232407 2.429627 -0.030025 15 1 0 1.165972 -2.452718 0.080340 16 6 0 0.973198 0.785977 1.422485 17 1 0 1.709015 1.159347 2.188865 18 1 0 -0.029246 1.194722 1.725467 19 6 0 0.943449 -0.736518 1.456374 20 1 0 1.658499 -1.102780 2.245831 21 1 0 -0.076946 -1.093195 1.765024 22 1 0 2.889291 -1.325816 -1.357538 23 1 0 2.923302 1.185758 -1.418596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188215 0.8863905 0.6795707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9818206333 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502847935080E-01 A.U. after 15 cycles Convg = 0.5665D-08 -V/T = 0.9997 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 -0.000665978 -0.002762980 -0.000632344 2 6 -0.002331805 0.002188414 -0.000150973 3 8 0.000080684 -0.002732863 0.000573616 4 1 0.000903695 0.000187120 -0.000403213 5 1 0.000608117 -0.000068368 0.000194995 6 6 -0.001436669 0.002675852 -0.000047638 7 6 0.000060482 -0.000087451 0.001573384 8 8 -0.000178518 0.000647450 -0.000176179 9 8 0.000397746 -0.000792401 0.000096290 10 6 0.000517093 0.000865481 -0.003211743 11 6 0.002332624 -0.001414042 -0.001162122 12 6 -0.001500593 0.003210237 0.000803981 13 6 0.000804290 -0.002600159 0.000675499 14 1 0.000228071 0.000429508 0.000160092 15 1 0.000305262 -0.000011242 0.000780981 16 6 -0.000301317 -0.000241364 0.000393407 17 1 0.000064070 -0.000136484 -0.000228889 18 1 0.000136624 0.000118666 0.000059247 19 6 -0.000000517 0.000504916 0.000450714 20 1 -0.000083103 0.000118941 0.000089312 21 1 0.000009803 -0.000031747 -0.000053877 22 1 -0.000007149 0.000280860 0.000153591 23 1 0.000057088 -0.000348344 0.000061871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211743 RMS 0.001104941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003471965 RMS 0.000580177 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.08365 -0.00240 0.00220 0.00608 0.00852 Eigenvalues --- 0.00947 0.01424 0.01549 0.01818 0.01875 Eigenvalues --- 0.02379 0.02567 0.02725 0.03195 0.03235 Eigenvalues --- 0.03504 0.03525 0.03656 0.03800 0.03917 Eigenvalues --- 0.04214 0.04388 0.04913 0.05667 0.06206 Eigenvalues --- 0.06853 0.07114 0.07458 0.07622 0.08560 Eigenvalues --- 0.08739 0.08920 0.09689 0.09790 0.10578 Eigenvalues --- 0.12403 0.12787 0.14643 0.16524 0.21635 Eigenvalues --- 0.25881 0.28398 0.28868 0.29307 0.31377 Eigenvalues --- 0.32245 0.32332 0.32574 0.33284 0.34643 Eigenvalues --- 0.35017 0.37321 0.37541 0.37664 0.37876 Eigenvalues --- 0.39705 0.39887 0.41825 0.48543 0.50021 Eigenvalues --- 0.59477 0.93098 0.946891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R11 1 0.47904 0.45758 0.19592 0.19319 0.16856 D3 D12 D13 D7 A5 1 0.16003 -0.15977 -0.14759 -0.13908 -0.13808 RFO step: Lambda0=2.148647477D-05 Lambda=-2.40139399D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02140075 RMS(Int)= 0.00029371 Iteration 2 RMS(Cart)= 0.00034271 RMS(Int)= 0.00008964 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65689 0.00260 0.00000 0.01067 0.01072 2.66760 R2 2.06467 -0.00007 0.00000 -0.00010 -0.00010 2.06457 R3 2.80897 0.00122 0.00000 0.00446 0.00448 2.81345 R4 4.12179 0.00068 0.00000 -0.02537 -0.02536 4.09644 R5 2.06483 -0.00007 0.00000 -0.00047 -0.00049 2.06433 R6 2.81275 0.00122 0.00000 0.00109 0.00107 2.81382 R7 4.09306 0.00111 0.00000 0.00157 0.00154 4.09460 R8 2.65637 0.00319 0.00000 0.00673 0.00671 2.66308 R9 2.66772 0.00019 0.00000 -0.00586 -0.00585 2.66186 R10 4.59216 0.00043 0.00000 -0.01039 -0.01035 4.58181 R11 4.61626 -0.00003 0.00000 -0.01116 -0.01116 4.60510 R12 2.30709 0.00053 0.00000 -0.00056 -0.00056 2.30653 R13 2.30561 0.00078 0.00000 0.00153 0.00153 2.30714 R14 2.63420 -0.00087 0.00000 0.00010 0.00009 2.63429 R15 2.08241 0.00009 0.00000 0.00070 0.00070 2.08311 R16 2.81225 0.00038 0.00000 0.00484 0.00483 2.81708 R17 2.63485 -0.00077 0.00000 -0.00093 -0.00097 2.63388 R18 2.08173 0.00027 0.00000 0.00142 0.00142 2.08315 R19 2.81594 -0.00018 0.00000 -0.00188 -0.00186 2.81408 R20 2.64828 -0.00347 0.00000 -0.01511 -0.01516 2.63312 R21 2.07797 -0.00027 0.00000 -0.00029 -0.00029 2.07768 R22 2.07794 -0.00022 0.00000 0.00009 0.00009 2.07803 R23 2.12808 -0.00007 0.00000 -0.00071 -0.00071 2.12737 R24 2.12438 -0.00003 0.00000 0.00053 0.00053 2.12491 R25 2.87836 -0.00092 0.00000 -0.00228 -0.00226 2.87610 R26 2.12851 -0.00006 0.00000 0.00010 0.00010 2.12861 R27 2.12432 -0.00003 0.00000 -0.00039 -0.00039 2.12393 A1 2.19853 0.00016 0.00000 0.00544 0.00552 2.20404 A2 1.86862 0.00025 0.00000 -0.00022 -0.00030 1.86831 A3 1.87287 -0.00067 0.00000 0.00239 0.00218 1.87505 A4 2.10393 -0.00021 0.00000 -0.00258 -0.00257 2.10136 A5 1.57419 -0.00032 0.00000 0.00628 0.00628 1.58048 A6 1.72151 0.00066 0.00000 -0.01619 -0.01612 1.70539 A7 2.20252 -0.00003 0.00000 0.00386 0.00393 2.20645 A8 1.86651 0.00004 0.00000 -0.00200 -0.00206 1.86445 A9 1.88113 -0.00071 0.00000 -0.00791 -0.00806 1.87307 A10 2.09547 0.00007 0.00000 -0.00166 -0.00164 2.09383 A11 1.57501 -0.00029 0.00000 -0.00629 -0.00624 1.56877 A12 1.72482 0.00097 0.00000 0.01556 0.01564 1.74047 A13 1.88093 0.00086 0.00000 0.00349 0.00331 1.88424 A14 1.90550 -0.00092 0.00000 -0.00152 -0.00169 1.90381 A15 2.35227 -0.00006 0.00000 -0.00207 -0.00203 2.35024 A16 2.02540 0.00098 0.00000 0.00355 0.00359 2.02899 A17 1.90265 -0.00022 0.00000 -0.00073 -0.00085 1.90180 A18 2.35788 -0.00035 0.00000 -0.00576 -0.00576 2.35212 A19 2.02265 0.00057 0.00000 0.00642 0.00643 2.02907 A20 1.60732 0.00012 0.00000 0.00081 0.00088 1.60820 A21 1.69615 -0.00037 0.00000 -0.00165 -0.00154 1.69460 A22 1.74528 0.00049 0.00000 0.01968 0.01964 1.76491 A23 2.09786 0.00053 0.00000 0.00882 0.00874 2.10660 A24 2.08958 -0.00022 0.00000 -0.00771 -0.00788 2.08171 A25 2.03191 -0.00039 0.00000 -0.00798 -0.00793 2.02397 A26 1.61745 0.00006 0.00000 0.00848 0.00861 1.62606 A27 1.69569 -0.00030 0.00000 0.00316 0.00324 1.69893 A28 1.74572 0.00050 0.00000 -0.01382 -0.01405 1.73167 A29 2.10489 0.00010 0.00000 -0.00627 -0.00632 2.09857 A30 2.08428 0.00006 0.00000 0.00897 0.00895 2.09323 A31 2.02639 -0.00026 0.00000 -0.00201 -0.00193 2.02446 A32 2.06137 0.00055 0.00000 -0.00295 -0.00301 2.05836 A33 2.10828 -0.00013 0.00000 0.00205 0.00206 2.11034 A34 2.10003 -0.00037 0.00000 0.00175 0.00179 2.10182 A35 2.06266 0.00029 0.00000 0.00240 0.00230 2.06495 A36 2.10684 0.00014 0.00000 0.00211 0.00213 2.10897 A37 2.10089 -0.00039 0.00000 -0.00243 -0.00243 2.09846 A38 1.87396 0.00002 0.00000 0.00761 0.00778 1.88174 A39 1.92438 0.00013 0.00000 0.00063 0.00069 1.92507 A40 1.98337 -0.00029 0.00000 -0.00626 -0.00664 1.97673 A41 1.85322 -0.00002 0.00000 -0.00561 -0.00567 1.84755 A42 1.90607 -0.00023 0.00000 0.00349 0.00363 1.90970 A43 1.91774 0.00038 0.00000 0.00035 0.00044 1.91818 A44 1.98279 -0.00027 0.00000 0.00050 0.00007 1.98286 A45 1.87129 0.00018 0.00000 -0.00422 -0.00415 1.86714 A46 1.92549 0.00005 0.00000 0.00031 0.00050 1.92599 A47 1.90522 -0.00028 0.00000 -0.00173 -0.00152 1.90370 A48 1.91876 0.00037 0.00000 0.00151 0.00155 1.92031 A49 1.85525 -0.00005 0.00000 0.00368 0.00362 1.85886 D1 0.02850 -0.00016 0.00000 -0.00214 -0.00216 0.02633 D2 2.65819 0.00001 0.00000 -0.00257 -0.00255 2.65565 D3 -1.78483 0.00083 0.00000 0.01091 0.01093 -1.77390 D4 -2.61731 -0.00050 0.00000 -0.00645 -0.00653 -2.62383 D5 0.01239 -0.00032 0.00000 -0.00688 -0.00691 0.00548 D6 1.85255 0.00050 0.00000 0.00660 0.00656 1.85911 D7 1.83190 -0.00107 0.00000 0.01084 0.01079 1.84269 D8 -1.82159 -0.00089 0.00000 0.01042 0.01041 -1.81118 D9 0.01857 -0.00007 0.00000 0.02390 0.02388 0.04245 D10 -0.02819 0.00048 0.00000 -0.01389 -0.01383 -0.04203 D11 3.10807 0.00030 0.00000 -0.03123 -0.03115 3.07692 D12 -2.70628 0.00004 0.00000 -0.02061 -0.02060 -2.72688 D13 0.42997 -0.00013 0.00000 -0.03795 -0.03792 0.39206 D14 1.91236 0.00007 0.00000 -0.01764 -0.01775 1.89461 D15 -1.23457 -0.00010 0.00000 -0.03499 -0.03507 -1.26964 D16 -1.05410 0.00043 0.00000 -0.02150 -0.02161 -1.07571 D17 3.12088 -0.00009 0.00000 -0.03040 -0.03045 3.09043 D18 1.05218 0.00030 0.00000 -0.02634 -0.02650 1.02568 D19 1.18064 0.00030 0.00000 -0.01255 -0.01257 1.16807 D20 -0.92757 -0.00022 0.00000 -0.02145 -0.02141 -0.94898 D21 -2.99627 0.00018 0.00000 -0.01739 -0.01746 -3.01373 D22 -2.99123 0.00009 0.00000 -0.01559 -0.01560 -3.00684 D23 1.18374 -0.00043 0.00000 -0.02448 -0.02444 1.15930 D24 -0.88496 -0.00004 0.00000 -0.02042 -0.02049 -0.90545 D25 0.00731 0.00006 0.00000 0.02555 0.02545 0.03276 D26 -3.12994 -0.00007 0.00000 0.04043 0.04034 -3.08960 D27 2.67458 0.00019 0.00000 0.02711 0.02707 2.70165 D28 -0.46267 0.00005 0.00000 0.04198 0.04196 -0.42071 D29 -1.94287 0.00044 0.00000 0.02864 0.02869 -1.91418 D30 1.20306 0.00031 0.00000 0.04352 0.04358 1.24664 D31 1.02095 -0.00022 0.00000 -0.02340 -0.02329 0.99766 D32 3.13799 -0.00015 0.00000 -0.02788 -0.02774 3.11025 D33 -1.08226 -0.00038 0.00000 -0.03240 -0.03220 -1.11446 D34 -1.22052 0.00011 0.00000 -0.02293 -0.02298 -1.24350 D35 0.89652 0.00018 0.00000 -0.02740 -0.02742 0.86909 D36 2.95945 -0.00004 0.00000 -0.03193 -0.03188 2.92756 D37 2.95948 0.00000 0.00000 -0.02159 -0.02164 2.93783 D38 -1.20667 0.00007 0.00000 -0.02607 -0.02609 -1.23276 D39 0.85626 -0.00016 0.00000 -0.03059 -0.03055 0.82571 D40 -0.02494 0.00022 0.00000 -0.03423 -0.03423 -0.05917 D41 3.11323 0.00033 0.00000 -0.04600 -0.04606 3.06717 D42 0.03266 -0.00042 0.00000 0.02991 0.02986 0.06252 D43 -3.10475 -0.00029 0.00000 0.04356 0.04361 -3.06114 D44 1.19622 0.00068 0.00000 0.00635 0.00631 1.20253 D45 -1.77009 0.00038 0.00000 0.00075 0.00070 -1.76940 D46 2.93380 0.00040 0.00000 0.00610 0.00624 2.94004 D47 -0.03251 0.00010 0.00000 0.00050 0.00062 -0.03189 D48 -0.59731 0.00008 0.00000 -0.01575 -0.01566 -0.61297 D49 2.71956 -0.00023 0.00000 -0.02134 -0.02128 2.69828 D50 -1.15063 -0.00065 0.00000 0.03276 0.03293 -1.11770 D51 3.02608 -0.00026 0.00000 0.03754 0.03766 3.06374 D52 1.01294 -0.00032 0.00000 0.03537 0.03542 1.04836 D53 0.56400 -0.00027 0.00000 0.04356 0.04360 0.60760 D54 -1.54247 0.00013 0.00000 0.04834 0.04833 -1.49414 D55 2.72757 0.00006 0.00000 0.04617 0.04610 2.77367 D56 -2.95283 -0.00038 0.00000 0.02618 0.02636 -2.92646 D57 1.22389 0.00001 0.00000 0.03097 0.03109 1.25498 D58 -0.78925 -0.00005 0.00000 0.02879 0.02885 -0.76040 D59 -1.19912 -0.00060 0.00000 0.00590 0.00597 -1.19315 D60 1.77186 -0.00039 0.00000 0.01936 0.01947 1.79133 D61 -2.94328 -0.00031 0.00000 -0.00201 -0.00204 -2.94532 D62 0.02770 -0.00010 0.00000 0.01144 0.01146 0.03916 D63 0.60000 0.00003 0.00000 -0.00354 -0.00363 0.59637 D64 -2.71221 0.00023 0.00000 0.00991 0.00986 -2.70234 D65 -3.03046 0.00017 0.00000 0.04350 0.04343 -2.98703 D66 -1.01882 0.00023 0.00000 0.04140 0.04139 -0.97743 D67 1.14298 0.00062 0.00000 0.03773 0.03762 1.18060 D68 1.52728 -0.00022 0.00000 0.03938 0.03940 1.56668 D69 -2.74427 -0.00016 0.00000 0.03728 0.03736 -2.70691 D70 -0.58247 0.00023 0.00000 0.03361 0.03359 -0.54888 D71 -1.23020 0.00002 0.00000 0.03903 0.03900 -1.19120 D72 0.78145 0.00008 0.00000 0.03693 0.03696 0.81840 D73 2.94324 0.00047 0.00000 0.03326 0.03319 2.97643 D74 0.00163 0.00002 0.00000 -0.00164 -0.00160 0.00003 D75 -2.96995 -0.00024 0.00000 -0.01551 -0.01547 -2.98543 D76 2.96881 0.00035 0.00000 0.00396 0.00402 2.97282 D77 -0.00278 0.00009 0.00000 -0.00991 -0.00985 -0.01263 D78 0.01294 -0.00006 0.00000 -0.04998 -0.04988 -0.03694 D79 2.10020 -0.00020 0.00000 -0.05622 -0.05616 2.04404 D80 -2.15428 -0.00021 0.00000 -0.05193 -0.05180 -2.20608 D81 -2.07869 0.00026 0.00000 -0.05803 -0.05798 -2.13667 D82 0.00858 0.00012 0.00000 -0.06427 -0.06426 -0.05568 D83 2.03728 0.00011 0.00000 -0.05998 -0.05990 1.97738 D84 2.17834 0.00020 0.00000 -0.05346 -0.05348 2.12486 D85 -2.01758 0.00006 0.00000 -0.05971 -0.05976 -2.07734 D86 0.01112 0.00005 0.00000 -0.05542 -0.05540 -0.04428 Item Value Threshold Converged? Maximum Force 0.003472 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.073471 0.001800 NO RMS Displacement 0.021419 0.001200 NO Predicted change in Energy=-1.876849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.418213 8.849456 -1.923241 2 6 0 -8.831531 10.198665 -1.962205 3 8 0 -9.232871 9.396162 0.221813 4 1 0 -9.193418 10.741064 -2.838660 5 1 0 -8.379469 8.160435 -2.770209 6 6 0 -9.368518 10.524090 -0.612058 7 6 0 -8.707788 8.343676 -0.553243 8 8 0 -9.889707 11.507040 -0.110114 9 8 0 -8.609514 7.260861 0.002112 10 6 0 -6.254808 8.836668 -1.786806 11 6 0 -7.043050 11.421796 -1.949196 12 6 0 -6.121408 9.486447 -3.012873 13 6 0 -6.527698 10.816802 -3.094206 14 1 0 -7.542441 12.402257 -2.016232 15 1 0 -6.129557 7.744004 -1.712392 16 6 0 -6.510247 11.051038 -0.608963 17 1 0 -5.648128 11.737502 -0.379094 18 1 0 -7.280900 11.248982 0.185588 19 6 0 -6.041544 9.605337 -0.527458 20 1 0 -4.935470 9.588393 -0.315048 21 1 0 -6.540495 9.087068 0.336066 22 1 0 -5.859810 8.927545 -3.922823 23 1 0 -6.578279 11.321629 -4.069815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411636 0.000000 3 O 2.358773 2.361148 0.000000 4 H 2.239892 1.092397 3.343174 0.000000 5 H 1.092523 2.238663 3.347762 2.706814 0.000000 6 C 2.329524 1.489011 1.409242 2.243991 3.350030 7 C 1.488812 2.332696 1.408598 3.347601 2.248624 8 O 3.537722 2.502363 2.235490 2.918304 4.533948 9 O 2.503440 3.540977 2.235252 4.530203 2.923682 10 C 2.167740 2.919812 3.635442 3.656302 2.436915 11 C 2.916964 2.166768 3.689416 2.424588 3.618916 12 C 2.620757 2.992645 4.489158 3.322899 2.629835 13 C 2.969117 2.640297 4.509120 2.679011 3.254276 14 H 3.660331 2.553525 4.111327 2.482272 4.388867 15 H 2.550377 3.659020 4.012646 4.431488 2.520812 16 C 3.196032 2.818894 3.292641 3.502433 4.064549 17 H 4.289355 3.874056 4.323580 4.428479 5.096377 18 H 3.390924 2.849673 2.691550 3.614108 4.413922 19 C 2.857992 3.192893 3.284772 4.070115 3.547333 20 H 3.906636 4.273740 4.335069 5.082065 4.464080 21 H 2.947329 3.430239 2.712467 4.455624 3.726851 22 H 3.248053 3.780330 5.364247 3.946796 2.875006 23 H 3.755632 3.283323 5.401143 2.948177 3.863471 6 7 8 9 10 6 C 0.000000 7 C 2.279085 0.000000 8 O 1.220564 3.405901 0.000000 9 O 3.406164 1.220887 4.436386 0.000000 10 C 3.731303 2.789593 4.811930 3.350825 0.000000 11 C 2.828713 3.767607 3.390125 4.855388 2.707505 12 C 4.169453 3.747675 5.168063 4.498226 1.394005 13 C 3.783781 4.162408 4.548004 5.154207 2.388451 14 H 2.972167 4.468831 3.153468 5.625505 3.797903 15 H 4.408002 2.889725 5.555759 3.053381 1.102333 16 C 2.906441 3.487421 3.446380 4.375589 2.521111 17 H 3.920197 4.572734 4.256343 5.381025 3.280937 18 H 2.349437 3.320042 2.638163 4.207610 3.280619 19 C 3.452539 2.949799 4.312657 3.517312 1.490735 20 H 4.540448 3.979503 5.316735 4.360802 2.114667 21 H 3.310843 2.457776 4.156027 2.779819 2.156595 22 H 5.081452 4.450388 6.118056 5.073836 2.174133 23 H 4.514154 5.076346 5.165187 6.098879 3.389955 11 12 13 14 15 11 C 0.000000 12 C 2.392991 0.000000 13 C 1.393791 1.393388 0.000000 14 H 1.102357 3.393313 2.169194 0.000000 15 H 3.796933 2.174264 3.392641 4.877282 0.000000 16 C 1.489149 2.894464 2.496318 2.207175 3.506987 17 H 2.123840 3.496860 2.998861 2.590471 4.237627 18 H 2.154934 3.831593 3.392808 2.499292 4.148830 19 C 2.514732 2.489538 2.879616 3.505981 2.208252 20 H 3.236310 2.948746 3.430437 4.196208 2.603878 21 H 3.305440 3.398607 3.841733 4.186607 2.483721 22 H 3.393604 1.099461 2.168403 4.305806 2.521813 23 H 2.173262 2.166506 1.099646 2.512880 4.307922 16 17 18 19 20 16 C 0.000000 17 H 1.125753 0.000000 18 H 1.124455 1.795400 0.000000 19 C 1.521965 2.173227 2.178533 0.000000 20 H 2.169249 2.265095 2.917060 1.126412 0.000000 21 H 2.179719 2.886619 2.290134 1.123935 1.803159 22 H 3.989231 4.527547 4.928246 3.467122 3.782482 23 H 3.472080 3.828779 4.313630 3.972660 4.449854 21 22 23 21 H 0.000000 22 H 4.315891 0.000000 23 H 4.940291 2.503885 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 -0.293043 -0.712976 -1.102957 2 6 0 -0.288333 0.698609 -1.113993 3 8 0 -2.036297 0.005793 0.314168 4 1 0 0.051327 1.339676 -1.930691 5 1 0 0.064229 -1.366954 -1.901879 6 6 0 -1.408935 1.140201 -0.238551 7 6 0 -1.419864 -1.138833 -0.228039 8 8 0 -1.882075 2.222451 0.069100 9 8 0 -1.907178 -2.213838 0.084136 10 6 0 1.331044 -1.357810 0.179863 11 6 0 1.393125 1.347449 0.088750 12 6 0 2.285404 -0.751519 -0.635525 13 6 0 2.315565 0.640802 -0.680931 14 1 0 1.261819 2.431943 -0.058972 15 1 0 1.137642 -2.440817 0.110358 16 6 0 0.962280 0.811839 1.409756 17 1 0 1.667128 1.212944 2.190541 18 1 0 -0.054022 1.210255 1.679562 19 6 0 0.954863 -0.708986 1.468197 20 1 0 1.701285 -1.051371 2.239191 21 1 0 -0.050326 -1.076053 1.811835 22 1 0 2.884029 -1.344722 -1.341623 23 1 0 2.948659 1.157195 -1.416968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189527 0.8861238 0.6792634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0138375154 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500443398044E-01 A.U. after 14 cycles Convg = 0.9060D-08 -V/T = 0.9997 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 0.000981958 0.000429268 0.001664082 2 6 0.000654705 -0.000684962 0.000684022 3 8 -0.001824318 -0.000159533 0.001161041 4 1 0.000428485 -0.000533187 -0.000557282 5 1 -0.000248042 0.000408071 -0.000076260 6 6 -0.001051505 -0.000197640 -0.001331974 7 6 -0.000417130 -0.000547500 -0.001244424 8 8 0.000577965 0.000033163 0.000625392 9 8 0.000935659 0.001129265 0.000108612 10 6 -0.000687966 -0.001086731 0.001197516 11 6 -0.001994850 0.000941094 0.000729734 12 6 0.000832500 -0.001932406 -0.001357161 13 6 0.001060533 0.002844818 -0.001959196 14 1 0.000278042 0.000218807 0.000308139 15 1 0.000413461 0.000127995 -0.000029350 16 6 -0.000068010 -0.000337179 0.000493491 17 1 0.000404205 -0.000229374 -0.000702457 18 1 0.000483878 0.000371371 0.000233038 19 6 0.000207671 -0.000650124 -0.000007652 20 1 -0.000113598 -0.000147305 0.000356601 21 1 -0.000307262 0.000021020 -0.000312893 22 1 0.000001746 -0.000230514 0.000000209 23 1 -0.000548128 0.000211582 0.000016773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844818 RMS 0.000849241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002502457 RMS 0.000411851 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 24 31 32 33 34 35 36 Eigenvalues --- -0.08202 0.00198 0.00289 0.00800 0.00836 Eigenvalues --- 0.00942 0.01416 0.01562 0.01824 0.01881 Eigenvalues --- 0.02361 0.02569 0.02733 0.03201 0.03234 Eigenvalues --- 0.03508 0.03527 0.03656 0.03799 0.03916 Eigenvalues --- 0.04211 0.04391 0.04913 0.05660 0.06207 Eigenvalues --- 0.06858 0.07115 0.07460 0.07625 0.08577 Eigenvalues --- 0.08750 0.08951 0.09686 0.09791 0.10586 Eigenvalues --- 0.12400 0.12812 0.14640 0.16516 0.21622 Eigenvalues --- 0.25896 0.28406 0.28869 0.29308 0.31387 Eigenvalues --- 0.32245 0.32332 0.32590 0.33283 0.34637 Eigenvalues --- 0.35090 0.37327 0.37544 0.37664 0.37856 Eigenvalues --- 0.39707 0.39883 0.41850 0.48778 0.50049 Eigenvalues --- 0.59525 0.93113 0.947211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R11 1 0.48243 0.45537 0.19705 0.19473 0.16442 D12 D3 D13 D7 A5 1 -0.16059 0.15488 -0.14825 -0.14666 -0.14235 RFO step: Lambda0=4.984592982D-07 Lambda=-6.26453678D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.02661885 RMS(Int)= 0.00039650 Iteration 2 RMS(Cart)= 0.00047307 RMS(Int)= 0.00010751 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66760 -0.00021 0.00000 -0.00158 -0.00159 2.66602 R2 2.06457 0.00001 0.00000 0.00010 0.00007 2.06464 R3 2.81345 -0.00042 0.00000 -0.00137 -0.00136 2.81209 R4 4.09644 0.00020 0.00000 0.01429 0.01423 4.11067 R5 2.06433 0.00003 0.00000 0.00055 0.00050 2.06483 R6 2.81382 0.00028 0.00000 -0.00128 -0.00128 2.81254 R7 4.09460 0.00063 0.00000 -0.00466 -0.00478 4.08982 R8 2.66308 0.00007 0.00000 0.00064 0.00063 2.66371 R9 2.66186 0.00048 0.00000 0.00173 0.00172 2.66358 R10 4.58181 0.00002 0.00000 0.01219 0.01230 4.59411 R11 4.60510 -0.00047 0.00000 -0.00298 -0.00292 4.60218 R12 2.30653 0.00004 0.00000 0.00006 0.00006 2.30659 R13 2.30714 -0.00088 0.00000 -0.00041 -0.00041 2.30673 R14 2.63429 0.00167 0.00000 -0.00013 -0.00015 2.63414 R15 2.08311 -0.00008 0.00000 -0.00033 -0.00033 2.08278 R16 2.81708 -0.00025 0.00000 -0.00159 -0.00159 2.81549 R17 2.63388 0.00141 0.00000 0.00122 0.00121 2.63509 R18 2.08315 0.00005 0.00000 -0.00012 -0.00012 2.08303 R19 2.81408 0.00072 0.00000 0.00085 0.00089 2.81498 R20 2.63312 0.00250 0.00000 0.00425 0.00422 2.63734 R21 2.07768 0.00012 0.00000 0.00012 0.00012 2.07780 R22 2.07803 0.00011 0.00000 -0.00013 -0.00013 2.07790 R23 2.12737 0.00003 0.00000 0.00069 0.00069 2.12806 R24 2.12491 -0.00010 0.00000 -0.00063 -0.00063 2.12429 R25 2.87610 0.00062 0.00000 0.00009 0.00015 2.87625 R26 2.12861 -0.00004 0.00000 -0.00029 -0.00029 2.12832 R27 2.12393 -0.00011 0.00000 0.00023 0.00023 2.12416 A1 2.20404 -0.00007 0.00000 -0.00424 -0.00416 2.19989 A2 1.86831 -0.00012 0.00000 -0.00083 -0.00095 1.86736 A3 1.87505 0.00041 0.00000 -0.00189 -0.00236 1.87269 A4 2.10136 0.00008 0.00000 -0.00084 -0.00086 2.10050 A5 1.58048 -0.00036 0.00000 -0.00860 -0.00852 1.57196 A6 1.70539 0.00024 0.00000 0.02561 0.02585 1.73125 A7 2.20645 0.00001 0.00000 -0.00664 -0.00656 2.19989 A8 1.86445 -0.00013 0.00000 0.00245 0.00240 1.86685 A9 1.87307 0.00010 0.00000 0.00451 0.00414 1.87720 A10 2.09383 -0.00001 0.00000 0.00481 0.00483 2.09867 A11 1.56877 -0.00030 0.00000 0.00873 0.00888 1.57765 A12 1.74047 0.00052 0.00000 -0.01623 -0.01603 1.72444 A13 1.88424 -0.00087 0.00000 0.00005 -0.00024 1.88400 A14 1.90381 0.00046 0.00000 -0.00039 -0.00061 1.90321 A15 2.35024 0.00032 0.00000 0.00154 0.00160 2.35184 A16 2.02899 -0.00078 0.00000 -0.00092 -0.00086 2.02813 A17 1.90180 0.00067 0.00000 0.00151 0.00130 1.90310 A18 2.35212 -0.00009 0.00000 0.00151 0.00156 2.35368 A19 2.02907 -0.00058 0.00000 -0.00272 -0.00267 2.02640 A20 1.60820 0.00003 0.00000 0.00608 0.00607 1.61427 A21 1.69460 0.00023 0.00000 0.00390 0.00403 1.69863 A22 1.76491 -0.00017 0.00000 -0.01949 -0.01965 1.74527 A23 2.10660 -0.00025 0.00000 -0.00112 -0.00117 2.10543 A24 2.08171 0.00024 0.00000 0.00616 0.00616 2.08787 A25 2.02397 -0.00003 0.00000 -0.00138 -0.00136 2.02262 A26 1.62606 0.00017 0.00000 -0.00920 -0.00919 1.61687 A27 1.69893 0.00035 0.00000 -0.00272 -0.00252 1.69640 A28 1.73167 -0.00028 0.00000 0.01494 0.01472 1.74639 A29 2.09857 -0.00029 0.00000 0.00525 0.00519 2.10376 A30 2.09323 -0.00003 0.00000 -0.00417 -0.00412 2.08911 A31 2.02446 0.00022 0.00000 -0.00206 -0.00203 2.02242 A32 2.05836 -0.00025 0.00000 0.00304 0.00299 2.06135 A33 2.11034 -0.00007 0.00000 -0.00209 -0.00207 2.10827 A34 2.10182 0.00032 0.00000 -0.00126 -0.00124 2.10057 A35 2.06495 -0.00058 0.00000 -0.00258 -0.00265 2.06230 A36 2.10897 -0.00015 0.00000 -0.00093 -0.00093 2.10804 A37 2.09846 0.00068 0.00000 0.00160 0.00158 2.10003 A38 1.88174 -0.00025 0.00000 -0.00728 -0.00723 1.87451 A39 1.92507 -0.00001 0.00000 0.00009 0.00013 1.92520 A40 1.97673 0.00036 0.00000 0.00375 0.00357 1.98030 A41 1.84755 0.00011 0.00000 0.00515 0.00513 1.85268 A42 1.90970 -0.00004 0.00000 -0.00358 -0.00346 1.90624 A43 1.91818 -0.00020 0.00000 0.00175 0.00173 1.91991 A44 1.98286 0.00012 0.00000 -0.00083 -0.00105 1.98181 A45 1.86714 -0.00008 0.00000 0.00474 0.00479 1.87193 A46 1.92599 -0.00002 0.00000 -0.00145 -0.00137 1.92462 A47 1.90370 0.00009 0.00000 0.00117 0.00130 1.90500 A48 1.92031 -0.00012 0.00000 -0.00006 -0.00006 1.92025 A49 1.85886 0.00002 0.00000 -0.00362 -0.00365 1.85522 D1 0.02633 -0.00015 0.00000 -0.01749 -0.01750 0.00884 D2 2.65565 -0.00042 0.00000 -0.01425 -0.01417 2.64148 D3 -1.77390 0.00016 0.00000 -0.02963 -0.02952 -1.80342 D4 -2.62383 0.00006 0.00000 -0.00515 -0.00523 -2.62907 D5 0.00548 -0.00020 0.00000 -0.00191 -0.00191 0.00357 D6 1.85911 0.00037 0.00000 -0.01729 -0.01725 1.84186 D7 1.84269 -0.00033 0.00000 -0.03275 -0.03290 1.80979 D8 -1.81118 -0.00059 0.00000 -0.02951 -0.02957 -1.84075 D9 0.04245 -0.00002 0.00000 -0.04490 -0.04491 -0.00246 D10 -0.04203 0.00031 0.00000 0.02580 0.02587 -0.01616 D11 3.07692 0.00030 0.00000 0.04340 0.04351 3.12042 D12 -2.72688 0.00056 0.00000 0.03841 0.03841 -2.68848 D13 0.39206 0.00055 0.00000 0.05602 0.05605 0.44810 D14 1.89461 0.00082 0.00000 0.03328 0.03302 1.92763 D15 -1.26964 0.00081 0.00000 0.05088 0.05066 -1.21897 D16 -1.07571 -0.00022 0.00000 0.04041 0.04034 -1.03537 D17 3.09043 0.00000 0.00000 0.04006 0.03998 3.13041 D18 1.02568 0.00001 0.00000 0.04519 0.04506 1.07073 D19 1.16807 -0.00034 0.00000 0.03181 0.03183 1.19990 D20 -0.94898 -0.00012 0.00000 0.03146 0.03147 -0.91751 D21 -3.01373 -0.00011 0.00000 0.03659 0.03655 -2.97718 D22 -3.00684 -0.00030 0.00000 0.03191 0.03191 -2.97493 D23 1.15930 -0.00008 0.00000 0.03155 0.03155 1.19085 D24 -0.90545 -0.00007 0.00000 0.03669 0.03663 -0.86883 D25 0.03276 0.00003 0.00000 -0.02258 -0.02265 0.01011 D26 -3.08960 -0.00013 0.00000 -0.03838 -0.03851 -3.12811 D27 2.70165 -0.00020 0.00000 -0.02356 -0.02351 2.67815 D28 -0.42071 -0.00036 0.00000 -0.03935 -0.03936 -0.46008 D29 -1.91418 -0.00025 0.00000 -0.02186 -0.02159 -1.93577 D30 1.24664 -0.00040 0.00000 -0.03766 -0.03745 1.20920 D31 0.99766 0.00048 0.00000 0.04096 0.04104 1.03870 D32 3.11025 0.00027 0.00000 0.04423 0.04433 -3.12860 D33 -1.11446 0.00052 0.00000 0.04487 0.04501 -1.06946 D34 -1.24350 0.00057 0.00000 0.04355 0.04351 -1.20000 D35 0.86909 0.00035 0.00000 0.04681 0.04679 0.91588 D36 2.92756 0.00060 0.00000 0.04745 0.04747 2.97503 D37 2.93783 0.00058 0.00000 0.03851 0.03848 2.97631 D38 -1.23276 0.00037 0.00000 0.04178 0.04176 -1.19099 D39 0.82571 0.00062 0.00000 0.04242 0.04244 0.86815 D40 -0.05917 0.00021 0.00000 0.03886 0.03893 -0.02024 D41 3.06717 0.00034 0.00000 0.05142 0.05151 3.11868 D42 0.06252 -0.00032 0.00000 -0.03993 -0.04005 0.02248 D43 -3.06114 -0.00032 0.00000 -0.05392 -0.05402 -3.11516 D44 1.20253 -0.00016 0.00000 -0.00483 -0.00503 1.19750 D45 -1.76940 -0.00013 0.00000 -0.00270 -0.00283 -1.77223 D46 2.94004 0.00009 0.00000 0.00327 0.00322 2.94326 D47 -0.03189 0.00012 0.00000 0.00541 0.00542 -0.02647 D48 -0.61297 -0.00002 0.00000 0.01311 0.01312 -0.59985 D49 2.69828 0.00001 0.00000 0.01524 0.01532 2.71361 D50 -1.11770 0.00012 0.00000 -0.02594 -0.02570 -1.14340 D51 3.06374 -0.00002 0.00000 -0.03015 -0.02998 3.03376 D52 1.04836 0.00002 0.00000 -0.02776 -0.02762 1.02074 D53 0.60760 0.00011 0.00000 -0.02865 -0.02861 0.57899 D54 -1.49414 -0.00002 0.00000 -0.03286 -0.03290 -1.52704 D55 2.77367 0.00002 0.00000 -0.03047 -0.03054 2.74313 D56 -2.92646 -0.00004 0.00000 -0.01932 -0.01923 -2.94569 D57 1.25498 -0.00017 0.00000 -0.02353 -0.02352 1.23147 D58 -0.76040 -0.00014 0.00000 -0.02113 -0.02115 -0.78155 D59 -1.19315 0.00033 0.00000 -0.00623 -0.00601 -1.19916 D60 1.79133 0.00007 0.00000 -0.01987 -0.01970 1.77163 D61 -2.94532 -0.00014 0.00000 0.00163 0.00168 -2.94363 D62 0.03916 -0.00040 0.00000 -0.01201 -0.01201 0.02716 D63 0.59637 0.00009 0.00000 0.00492 0.00490 0.60127 D64 -2.70234 -0.00017 0.00000 -0.00872 -0.00879 -2.71113 D65 -2.98703 -0.00039 0.00000 -0.03118 -0.03131 -3.01835 D66 -0.97743 -0.00039 0.00000 -0.02908 -0.02918 -1.00661 D67 1.18060 -0.00039 0.00000 -0.02398 -0.02419 1.15641 D68 1.56668 -0.00041 0.00000 -0.02834 -0.02830 1.53837 D69 -2.70691 -0.00041 0.00000 -0.02624 -0.02617 -2.73308 D70 -0.54888 -0.00041 0.00000 -0.02114 -0.02118 -0.57006 D71 -1.19120 -0.00007 0.00000 -0.02685 -0.02687 -1.21807 D72 0.81840 -0.00007 0.00000 -0.02474 -0.02474 0.79367 D73 2.97643 -0.00008 0.00000 -0.01964 -0.01975 2.95669 D74 0.00003 -0.00015 0.00000 -0.00286 -0.00285 -0.00282 D75 -2.98543 0.00019 0.00000 0.01092 0.01101 -2.97442 D76 2.97282 -0.00022 0.00000 -0.00507 -0.00512 2.96770 D77 -0.01263 0.00011 0.00000 0.00871 0.00873 -0.00390 D78 -0.03694 0.00013 0.00000 0.03060 0.03061 -0.00633 D79 2.04404 0.00017 0.00000 0.03688 0.03692 2.08096 D80 -2.20608 0.00017 0.00000 0.03316 0.03324 -2.17285 D81 -2.13667 0.00024 0.00000 0.03991 0.03989 -2.09678 D82 -0.05568 0.00027 0.00000 0.04619 0.04619 -0.00949 D83 1.97738 0.00028 0.00000 0.04248 0.04251 2.01989 D84 2.12486 0.00024 0.00000 0.03476 0.03471 2.15957 D85 -2.07734 0.00027 0.00000 0.04104 0.04101 -2.03633 D86 -0.04428 0.00028 0.00000 0.03732 0.03733 -0.00695 Item Value Threshold Converged? Maximum Force 0.002502 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.108079 0.001800 NO RMS Displacement 0.026636 0.001200 NO Predicted change in Energy=-3.404705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.411472 8.838274 -1.906804 2 6 0 -8.828187 10.184355 -1.975799 3 8 0 -9.283373 9.415507 0.208898 4 1 0 -9.177014 10.704315 -2.871270 5 1 0 -8.373157 8.133603 -2.740869 6 6 0 -9.383683 10.535918 -0.640523 7 6 0 -8.714736 8.359129 -0.530987 8 8 0 -9.884007 11.537609 -0.154570 9 8 0 -8.585716 7.298495 0.059305 10 6 0 -6.238645 8.838340 -1.803726 11 6 0 -7.052314 11.420582 -1.931671 12 6 0 -6.120202 9.504667 -3.022334 13 6 0 -6.537551 10.834819 -3.087672 14 1 0 -7.562360 12.396681 -1.977820 15 1 0 -6.100726 7.746423 -1.745005 16 6 0 -6.501339 11.037194 -0.601855 17 1 0 -5.627145 11.715142 -0.391346 18 1 0 -7.255987 11.239967 0.206256 19 6 0 -6.040087 9.588415 -0.531818 20 1 0 -4.938895 9.562242 -0.296990 21 1 0 -6.556035 9.060819 0.316088 22 1 0 -5.863130 8.957238 -3.940590 23 1 0 -6.609102 11.347180 -4.057950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410796 0.000000 3 O 2.360001 2.360343 0.000000 4 H 2.235701 1.092661 3.340624 0.000000 5 H 1.092562 2.235613 3.342588 2.696618 0.000000 6 C 2.330377 1.488332 1.409574 2.246620 3.347197 7 C 1.488093 2.330622 1.409508 3.345224 2.247469 8 O 3.539080 2.502583 2.235214 2.928254 4.534188 9 O 2.503371 3.539580 2.234020 4.531833 2.929771 10 C 2.175270 2.923541 3.695151 3.640814 2.435371 11 C 2.918261 2.164240 3.685103 2.431098 3.633684 12 C 2.634085 2.981677 4.522661 3.287260 2.652329 13 C 2.981982 2.627999 4.518999 2.651533 3.284248 14 H 3.659002 2.548865 4.078114 2.503890 4.406072 15 H 2.560833 3.665491 4.090577 4.413745 2.511095 16 C 3.191669 2.833599 3.320678 3.524244 4.063241 17 H 4.280825 3.885933 4.360805 4.446726 5.088051 18 H 3.401220 2.889203 2.727445 3.667210 4.425280 19 C 2.841965 3.195892 3.331285 4.069223 3.526981 20 H 3.895436 4.281590 4.376293 5.088507 4.450585 21 H 2.904035 3.417273 2.752393 4.441831 3.675139 22 H 3.262588 3.762683 5.396881 3.895838 2.901369 23 H 3.764383 3.257585 5.393429 2.900975 3.895340 6 7 8 9 10 6 C 0.000000 7 C 2.279890 0.000000 8 O 1.220597 3.407582 0.000000 9 O 3.406966 1.220670 4.438624 0.000000 10 C 3.758467 2.824984 4.826430 3.369087 0.000000 11 C 2.808020 3.754738 3.345186 4.827723 2.710424 12 C 4.169750 3.775006 5.150063 4.521333 1.393924 13 C 3.765414 4.172027 4.505082 5.157909 2.392444 14 H 2.927118 4.441072 3.074457 5.584678 3.800569 15 H 4.447356 2.946574 5.587109 3.103441 1.102159 16 C 2.925865 3.475080 3.448612 4.331239 2.519615 17 H 3.945154 4.562405 4.267137 5.335073 3.262628 18 H 2.395790 3.312205 2.669321 4.162328 3.292844 19 C 3.476954 2.943618 4.326360 3.474677 1.489895 20 H 4.563135 3.969786 5.326958 4.307063 2.117460 21 H 3.329657 2.422786 4.175093 2.700246 2.154958 22 H 5.077102 4.484950 6.095876 5.114983 2.172863 23 H 4.476076 5.079529 5.098788 6.103330 3.393087 11 12 13 14 15 11 C 0.000000 12 C 2.393556 0.000000 13 C 1.394431 1.395619 0.000000 14 H 1.102291 3.396259 2.172883 0.000000 15 H 3.799975 2.173332 3.395845 4.880111 0.000000 16 C 1.489621 2.890090 2.494304 2.206185 3.506631 17 H 2.119074 3.471514 2.978924 2.593541 4.219883 18 H 2.155188 3.837325 3.395623 2.490389 4.164961 19 C 2.518140 2.493211 2.886760 3.506365 2.206453 20 H 3.254558 2.970909 3.458765 4.212102 2.596882 21 H 3.296543 3.395881 3.838359 4.171652 2.486573 22 H 3.393815 1.099526 2.169706 4.309249 2.518555 23 H 2.173221 2.169419 1.099579 2.517359 4.309712 16 17 18 19 20 16 C 0.000000 17 H 1.126118 0.000000 18 H 1.124124 1.798901 0.000000 19 C 1.522044 2.170996 2.179631 0.000000 20 H 2.170174 2.262205 2.904640 1.126256 0.000000 21 H 2.179833 2.899781 2.291437 1.124057 1.800675 22 H 3.985057 4.500985 4.934291 3.471228 3.807369 23 H 3.471642 3.813611 4.314326 3.981286 4.485579 21 22 23 21 H 0.000000 22 H 4.313948 0.000000 23 H 4.935836 2.506406 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 -0.292863 -0.708625 -1.106024 2 6 0 -0.288829 0.702163 -1.108747 3 8 0 -2.064720 0.003949 0.280471 4 1 0 0.060238 1.342535 -1.922372 5 1 0 0.059659 -1.354071 -1.913996 6 6 0 -1.414008 1.141278 -0.239102 7 6 0 -1.423275 -1.138593 -0.239007 8 8 0 -1.868348 2.222993 0.097535 9 8 0 -1.890219 -2.215577 0.095814 10 6 0 1.367524 -1.357750 0.140391 11 6 0 1.361458 1.352652 0.131153 12 6 0 2.302854 -0.701591 -0.658132 13 6 0 2.300815 0.694023 -0.661471 14 1 0 1.197691 2.437151 0.021202 15 1 0 1.204340 -2.442927 0.037848 16 6 0 0.954168 0.762753 1.436949 17 1 0 1.673907 1.140541 2.216305 18 1 0 -0.060084 1.143092 1.737434 19 6 0 0.962318 -0.759256 1.443234 20 1 0 1.693806 -1.121575 2.219189 21 1 0 -0.045503 -1.148239 1.753867 22 1 0 2.910931 -1.258082 -1.385812 23 1 0 2.910333 1.248322 -1.389699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184450 0.8854991 0.6785743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8754418101 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503775016571E-01 A.U. after 15 cycles Convg = 0.2677D-08 -V/T = 0.9997 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 0.000150130 0.000235480 0.000397139 2 6 0.000032577 -0.000391690 0.000547511 3 8 -0.000417909 0.000298439 0.000344588 4 1 0.000447990 -0.000055939 -0.000147132 5 1 0.000313787 0.000242564 0.000004153 6 6 -0.000588231 -0.000347086 -0.000185509 7 6 0.000102986 -0.000093832 -0.000293851 8 8 -0.000013903 -0.000170001 0.000232236 9 8 0.000093717 0.000256959 -0.000042998 10 6 -0.000823430 -0.000308092 0.000475508 11 6 -0.000701167 0.000158098 -0.000025157 12 6 0.000335119 -0.000871526 -0.000510914 13 6 0.000085023 0.000996964 -0.000747532 14 1 0.000315911 0.000219505 -0.000029516 15 1 0.000187720 0.000044197 -0.000099970 16 6 0.000168908 -0.000040462 0.000170325 17 1 0.000101624 -0.000074144 -0.000174404 18 1 0.000089061 0.000061227 0.000039345 19 6 0.000120792 -0.000222460 0.000027454 20 1 -0.000029416 -0.000007498 0.000034217 21 1 -0.000075939 -0.000000796 -0.000083386 22 1 0.000140301 -0.000058431 0.000025771 23 1 -0.000035650 0.000128522 0.000042123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996964 RMS 0.000315503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000911638 RMS 0.000175341 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.08140 0.00056 0.00375 0.00781 0.00834 Eigenvalues --- 0.00949 0.01395 0.01572 0.01771 0.01881 Eigenvalues --- 0.02309 0.02575 0.02746 0.03166 0.03220 Eigenvalues --- 0.03493 0.03534 0.03657 0.03797 0.03891 Eigenvalues --- 0.04186 0.04381 0.04909 0.05657 0.06204 Eigenvalues --- 0.06850 0.07115 0.07460 0.07598 0.08566 Eigenvalues --- 0.08725 0.08932 0.09663 0.09810 0.10559 Eigenvalues --- 0.12412 0.12785 0.14599 0.16477 0.21627 Eigenvalues --- 0.25940 0.28434 0.28940 0.29333 0.31421 Eigenvalues --- 0.32245 0.32332 0.32611 0.33297 0.34726 Eigenvalues --- 0.35142 0.37326 0.37571 0.37701 0.37879 Eigenvalues --- 0.39715 0.39846 0.41839 0.48912 0.50232 Eigenvalues --- 0.59707 0.93127 0.947461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R11 1 0.48119 0.45690 0.19567 0.19293 0.17271 D3 D12 D13 D7 D4 1 0.15812 -0.15424 -0.13965 -0.13785 -0.13681 RFO step: Lambda0=2.391244609D-07 Lambda=-7.71318166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02690273 RMS(Int)= 0.00028975 Iteration 2 RMS(Cart)= 0.00037562 RMS(Int)= 0.00006446 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66602 -0.00014 0.00000 -0.00321 -0.00327 2.66275 R2 2.06464 0.00004 0.00000 0.00033 0.00033 2.06497 R3 2.81209 -0.00009 0.00000 -0.00142 -0.00142 2.81067 R4 4.11067 -0.00002 0.00000 -0.00758 -0.00757 4.10309 R5 2.06483 -0.00003 0.00000 -0.00060 -0.00062 2.06421 R6 2.81254 0.00039 0.00000 -0.00336 -0.00337 2.80917 R7 4.08982 0.00048 0.00000 0.01080 0.01074 4.10056 R8 2.66371 -0.00027 0.00000 -0.00036 -0.00034 2.66337 R9 2.66358 0.00016 0.00000 0.00316 0.00318 2.66677 R10 4.59411 -0.00004 0.00000 0.00038 0.00043 4.59454 R11 4.60218 -0.00042 0.00000 -0.04362 -0.04362 4.55856 R12 2.30659 -0.00004 0.00000 -0.00045 -0.00045 2.30614 R13 2.30673 -0.00023 0.00000 -0.00080 -0.00080 2.30593 R14 2.63414 0.00057 0.00000 0.00321 0.00326 2.63739 R15 2.08278 -0.00003 0.00000 -0.00033 -0.00033 2.08245 R16 2.81549 -0.00015 0.00000 -0.00187 -0.00190 2.81359 R17 2.63509 0.00044 0.00000 0.00228 0.00232 2.63741 R18 2.08303 0.00005 0.00000 -0.00054 -0.00054 2.08249 R19 2.81498 0.00031 0.00000 0.00105 0.00103 2.81601 R20 2.63734 0.00091 0.00000 0.00554 0.00563 2.64297 R21 2.07780 0.00004 0.00000 -0.00026 -0.00026 2.07754 R22 2.07790 0.00003 0.00000 -0.00013 -0.00013 2.07778 R23 2.12806 0.00000 0.00000 -0.00019 -0.00019 2.12787 R24 2.12429 -0.00002 0.00000 0.00021 0.00021 2.12450 R25 2.87625 0.00015 0.00000 0.00044 0.00038 2.87663 R26 2.12832 -0.00002 0.00000 0.00023 0.00023 2.12855 R27 2.12416 -0.00003 0.00000 -0.00041 -0.00041 2.12375 A1 2.19989 0.00000 0.00000 -0.00447 -0.00444 2.19544 A2 1.86736 -0.00007 0.00000 -0.00009 -0.00018 1.86718 A3 1.87269 0.00019 0.00000 0.00805 0.00778 1.88047 A4 2.10050 0.00003 0.00000 0.00539 0.00545 2.10595 A5 1.57196 -0.00023 0.00000 -0.02006 -0.01999 1.55197 A6 1.73125 0.00013 0.00000 0.01383 0.01393 1.74518 A7 2.19989 0.00000 0.00000 0.00012 0.00009 2.19998 A8 1.86685 -0.00012 0.00000 0.00137 0.00139 1.86824 A9 1.87720 -0.00004 0.00000 -0.00594 -0.00615 1.87105 A10 2.09867 0.00004 0.00000 0.00330 0.00329 2.10195 A11 1.57765 -0.00025 0.00000 -0.00489 -0.00482 1.57282 A12 1.72444 0.00051 0.00000 0.00233 0.00243 1.72687 A13 1.88400 -0.00029 0.00000 -0.00226 -0.00228 1.88172 A14 1.90321 0.00020 0.00000 0.00099 0.00094 1.90414 A15 2.35184 0.00023 0.00000 0.00385 0.00388 2.35572 A16 2.02813 -0.00043 0.00000 -0.00484 -0.00482 2.02332 A17 1.90310 0.00027 0.00000 0.00021 0.00018 1.90327 A18 2.35368 -0.00010 0.00000 0.00186 0.00187 2.35555 A19 2.02640 -0.00017 0.00000 -0.00206 -0.00204 2.02436 A20 1.61427 0.00006 0.00000 0.00766 0.00759 1.62187 A21 1.69863 0.00007 0.00000 0.00529 0.00537 1.70400 A22 1.74527 -0.00003 0.00000 -0.00214 -0.00217 1.74310 A23 2.10543 -0.00019 0.00000 -0.00248 -0.00249 2.10294 A24 2.08787 0.00011 0.00000 -0.00347 -0.00352 2.08435 A25 2.02262 0.00004 0.00000 0.00164 0.00164 2.02425 A26 1.61687 0.00014 0.00000 -0.00355 -0.00358 1.61329 A27 1.69640 0.00023 0.00000 0.01007 0.01015 1.70656 A28 1.74639 -0.00019 0.00000 -0.00726 -0.00731 1.73907 A29 2.10376 -0.00014 0.00000 -0.00072 -0.00067 2.10309 A30 2.08911 0.00000 0.00000 0.00338 0.00330 2.09241 A31 2.02242 0.00007 0.00000 -0.00232 -0.00229 2.02014 A32 2.06135 -0.00007 0.00000 -0.00063 -0.00071 2.06065 A33 2.10827 -0.00004 0.00000 -0.00114 -0.00111 2.10717 A34 2.10057 0.00011 0.00000 0.00225 0.00228 2.10286 A35 2.06230 -0.00026 0.00000 -0.00016 -0.00026 2.06204 A36 2.10804 -0.00001 0.00000 -0.00387 -0.00383 2.10421 A37 2.10003 0.00027 0.00000 0.00335 0.00338 2.10342 A38 1.87451 -0.00007 0.00000 0.00138 0.00143 1.87594 A39 1.92520 -0.00003 0.00000 -0.00296 -0.00287 1.92233 A40 1.98030 0.00015 0.00000 0.00294 0.00271 1.98301 A41 1.85268 0.00005 0.00000 0.00012 0.00009 1.85276 A42 1.90624 -0.00003 0.00000 -0.00047 -0.00037 1.90588 A43 1.91991 -0.00008 0.00000 -0.00111 -0.00107 1.91883 A44 1.98181 0.00000 0.00000 -0.00067 -0.00092 1.98089 A45 1.87193 -0.00002 0.00000 -0.00276 -0.00267 1.86926 A46 1.92462 0.00000 0.00000 0.00091 0.00098 1.92560 A47 1.90500 0.00001 0.00000 -0.00065 -0.00057 1.90443 A48 1.92025 0.00000 0.00000 0.00076 0.00083 1.92108 A49 1.85522 0.00002 0.00000 0.00252 0.00248 1.85770 D1 0.00884 -0.00009 0.00000 -0.02384 -0.02386 -0.01502 D2 2.64148 -0.00024 0.00000 -0.01324 -0.01322 2.62826 D3 -1.80342 0.00027 0.00000 -0.01246 -0.01240 -1.81582 D4 -2.62907 -0.00003 0.00000 -0.02737 -0.02741 -2.65648 D5 0.00357 -0.00018 0.00000 -0.01676 -0.01677 -0.01319 D6 1.84186 0.00033 0.00000 -0.01598 -0.01595 1.82591 D7 1.80979 -0.00023 0.00000 -0.04612 -0.04621 1.76358 D8 -1.84075 -0.00038 0.00000 -0.03552 -0.03557 -1.87632 D9 -0.00246 0.00013 0.00000 -0.03473 -0.03476 -0.03722 D10 -0.01616 0.00015 0.00000 0.01809 0.01811 0.00196 D11 3.12042 0.00000 0.00000 0.02137 0.02143 -3.14133 D12 -2.68848 0.00021 0.00000 0.01809 0.01809 -2.67038 D13 0.44810 0.00006 0.00000 0.02138 0.02141 0.46951 D14 1.92763 0.00039 0.00000 0.03222 0.03205 1.95969 D15 -1.21897 0.00024 0.00000 0.03550 0.03537 -1.18360 D16 -1.03537 -0.00017 0.00000 0.03070 0.03078 -1.00459 D17 3.13041 0.00000 0.00000 0.03118 0.03120 -3.12158 D18 1.07073 -0.00005 0.00000 0.02856 0.02857 1.09931 D19 1.19990 -0.00021 0.00000 0.01991 0.01997 1.21987 D20 -0.91751 -0.00004 0.00000 0.02039 0.02039 -0.89711 D21 -2.97718 -0.00009 0.00000 0.01777 0.01777 -2.95942 D22 -2.97493 -0.00021 0.00000 0.02295 0.02296 -2.95197 D23 1.19085 -0.00004 0.00000 0.02343 0.02338 1.21423 D24 -0.86883 -0.00009 0.00000 0.02082 0.02075 -0.84808 D25 0.01011 0.00016 0.00000 0.01028 0.01024 0.02036 D26 -3.12811 0.00009 0.00000 0.00962 0.00956 -3.11855 D27 2.67815 0.00001 0.00000 0.01907 0.01909 2.69723 D28 -0.46008 -0.00006 0.00000 0.01842 0.01841 -0.44167 D29 -1.93577 0.00003 0.00000 0.01542 0.01557 -1.92019 D30 1.20920 -0.00004 0.00000 0.01476 0.01489 1.22409 D31 1.03870 0.00007 0.00000 0.02948 0.02943 1.06813 D32 -3.12860 -0.00002 0.00000 0.02944 0.02944 -3.09916 D33 -1.06946 0.00007 0.00000 0.02800 0.02800 -1.04146 D34 -1.20000 0.00019 0.00000 0.03288 0.03282 -1.16717 D35 0.91588 0.00010 0.00000 0.03284 0.03283 0.94872 D36 2.97503 0.00019 0.00000 0.03140 0.03139 3.00642 D37 2.97631 0.00014 0.00000 0.03020 0.03013 3.00644 D38 -1.19099 0.00005 0.00000 0.03015 0.03014 -1.16086 D39 0.86815 0.00014 0.00000 0.02871 0.02870 0.89685 D40 -0.02024 -0.00006 0.00000 0.00113 0.00119 -0.01905 D41 3.11868 0.00000 0.00000 0.00167 0.00174 3.12042 D42 0.02248 -0.00005 0.00000 -0.01163 -0.01168 0.01080 D43 -3.11516 0.00007 0.00000 -0.01424 -0.01430 -3.12946 D44 1.19750 -0.00006 0.00000 -0.00184 -0.00193 1.19558 D45 -1.77223 -0.00009 0.00000 -0.00521 -0.00526 -1.77748 D46 2.94326 0.00003 0.00000 0.00865 0.00860 2.95186 D47 -0.02647 0.00000 0.00000 0.00528 0.00527 -0.02120 D48 -0.59985 -0.00008 0.00000 -0.00329 -0.00327 -0.60312 D49 2.71361 -0.00011 0.00000 -0.00666 -0.00660 2.70700 D50 -1.14340 -0.00001 0.00000 0.02268 0.02277 -1.12063 D51 3.03376 -0.00001 0.00000 0.02582 0.02590 3.05966 D52 1.02074 -0.00002 0.00000 0.02389 0.02394 1.04468 D53 0.57899 0.00007 0.00000 0.02951 0.02949 0.60848 D54 -1.52704 0.00008 0.00000 0.03265 0.03262 -1.49442 D55 2.74313 0.00007 0.00000 0.03072 0.03066 2.77379 D56 -2.94569 -0.00008 0.00000 0.01726 0.01728 -2.92841 D57 1.23147 -0.00008 0.00000 0.02040 0.02041 1.25187 D58 -0.78155 -0.00009 0.00000 0.01848 0.01845 -0.76310 D59 -1.19916 0.00016 0.00000 0.00296 0.00305 -1.19611 D60 1.77163 0.00017 0.00000 -0.00124 -0.00117 1.77046 D61 -2.94363 -0.00017 0.00000 -0.00657 -0.00656 -2.95020 D62 0.02716 -0.00016 0.00000 -0.01078 -0.01078 0.01638 D63 0.60127 0.00001 0.00000 -0.00701 -0.00703 0.59423 D64 -2.71113 0.00003 0.00000 -0.01122 -0.01125 -2.72238 D65 -3.01835 -0.00012 0.00000 0.02657 0.02647 -2.99188 D66 -1.00661 -0.00011 0.00000 0.02593 0.02587 -0.98074 D67 1.15641 -0.00012 0.00000 0.02436 0.02424 1.18065 D68 1.53837 -0.00016 0.00000 0.03425 0.03426 1.57264 D69 -2.73308 -0.00016 0.00000 0.03362 0.03366 -2.69941 D70 -0.57006 -0.00017 0.00000 0.03204 0.03203 -0.53802 D71 -1.21807 0.00006 0.00000 0.03355 0.03353 -1.18454 D72 0.79367 0.00007 0.00000 0.03292 0.03293 0.82660 D73 2.95669 0.00005 0.00000 0.03134 0.03130 2.98798 D74 -0.00282 -0.00001 0.00000 -0.00803 -0.00802 -0.01084 D75 -2.97442 0.00000 0.00000 -0.00311 -0.00307 -2.97749 D76 2.96770 0.00000 0.00000 -0.00502 -0.00504 2.96266 D77 -0.00390 0.00002 0.00000 -0.00010 -0.00010 -0.00400 D78 -0.00633 0.00005 0.00000 -0.04086 -0.04088 -0.04721 D79 2.08096 0.00003 0.00000 -0.04524 -0.04526 2.03570 D80 -2.17285 0.00005 0.00000 -0.04215 -0.04213 -2.21497 D81 -2.09678 0.00006 0.00000 -0.04419 -0.04421 -2.14099 D82 -0.00949 0.00004 0.00000 -0.04858 -0.04859 -0.05808 D83 2.01989 0.00006 0.00000 -0.04549 -0.04546 1.97443 D84 2.15957 0.00006 0.00000 -0.04344 -0.04349 2.11607 D85 -2.03633 0.00004 0.00000 -0.04783 -0.04787 -2.08420 D86 -0.00695 0.00006 0.00000 -0.04474 -0.04474 -0.05169 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.103470 0.001800 NO RMS Displacement 0.026892 0.001200 NO Predicted change in Energy=-4.074401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.408161 8.840164 -1.887817 2 6 0 -8.829335 10.181523 -1.981809 3 8 0 -9.310550 9.446175 0.207940 4 1 0 -9.154877 10.690820 -2.891661 5 1 0 -8.363569 8.125051 -2.712862 6 6 0 -9.411044 10.548868 -0.664046 7 6 0 -8.713262 8.384924 -0.505120 8 8 0 -9.932764 11.549934 -0.200423 9 8 0 -8.566018 7.342386 0.111672 10 6 0 -6.238068 8.831418 -1.817082 11 6 0 -7.048079 11.419256 -1.921030 12 6 0 -6.124431 9.507171 -3.032926 13 6 0 -6.535696 10.842946 -3.084298 14 1 0 -7.547377 12.401025 -1.956334 15 1 0 -6.097599 7.739478 -1.769027 16 6 0 -6.508430 11.014930 -0.592158 17 1 0 -5.650885 11.703838 -0.351442 18 1 0 -7.280366 11.185213 0.207232 19 6 0 -6.021134 9.573568 -0.544704 20 1 0 -4.913333 9.565233 -0.341149 21 1 0 -6.505912 9.030565 0.311538 22 1 0 -5.874056 8.964804 -3.955857 23 1 0 -6.609918 11.367625 -4.047692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409066 0.000000 3 O 2.360880 2.359514 0.000000 4 H 2.233880 1.092333 3.343786 0.000000 5 H 1.092737 2.231693 3.342638 2.690968 0.000000 6 C 2.328747 1.486549 1.409394 2.246785 3.342117 7 C 1.487340 2.328487 1.411191 3.347800 2.250321 8 O 3.537594 2.502687 2.231527 2.930179 4.528195 9 O 2.503240 3.537329 2.233724 4.536384 2.937949 10 C 2.171263 2.926531 3.730789 3.622137 2.412287 11 C 2.915930 2.169921 3.680263 2.431326 3.634460 12 C 2.640378 2.979279 4.545139 3.256468 2.650742 13 C 2.991459 2.629400 4.526545 2.630658 3.296367 14 H 3.664066 2.563252 4.064973 2.526598 4.418423 15 H 2.562092 3.670319 4.140563 4.395188 2.484776 16 C 3.165014 2.830600 3.309535 3.520859 4.036127 17 H 4.261883 3.883051 4.336253 4.444871 5.073723 18 H 3.340720 2.863320 2.673182 3.655319 4.366334 19 C 2.835442 3.212612 3.376827 4.071463 3.505155 20 H 3.889952 4.290298 4.432966 5.075703 4.427559 21 H 2.914098 3.461566 2.837156 4.475930 3.663037 22 H 3.273227 3.756454 5.420186 3.856869 2.906527 23 H 3.779788 3.255845 5.394051 2.875985 3.920631 6 7 8 9 10 6 C 0.000000 7 C 2.279213 0.000000 8 O 1.220357 3.405483 0.000000 9 O 3.405486 1.220245 4.434959 0.000000 10 C 3.787731 2.836756 4.863610 3.369964 0.000000 11 C 2.814461 3.739627 3.361395 4.801759 2.713638 12 C 4.183127 3.788309 5.167142 4.531682 1.395648 13 C 3.769844 4.175623 4.511833 5.156583 2.395969 14 H 2.928097 4.426554 3.081826 5.559146 3.804705 15 H 4.482474 2.975862 5.629261 3.128547 1.101986 16 C 2.940671 3.433044 3.487943 4.268093 2.518186 17 H 3.945943 4.518513 4.287304 5.266378 3.277755 18 H 2.388274 3.225253 2.708214 4.053314 3.274841 19 C 3.529440 2.943127 4.396067 3.447527 1.488890 20 H 4.615323 3.982396 5.399401 4.299791 2.114660 21 H 3.420059 2.440528 4.283998 2.670942 2.154628 22 H 5.084837 4.506101 6.104039 5.140399 2.173628 23 H 4.468303 5.086293 5.086848 6.109762 3.397976 11 12 13 14 15 11 C 0.000000 12 C 2.396980 0.000000 13 C 1.395658 1.398598 0.000000 14 H 1.102005 3.399738 2.173341 0.000000 15 H 3.803588 2.173223 3.399027 4.885382 0.000000 16 C 1.490168 2.894502 2.498216 2.204914 3.504623 17 H 2.120552 3.498564 2.998754 2.580393 4.233822 18 H 2.153655 3.827615 3.392027 2.496099 4.144590 19 C 2.521002 2.491250 2.885417 3.509505 2.206513 20 H 3.238914 2.952253 3.433581 4.193892 2.602826 21 H 3.314234 3.399724 3.849326 4.193792 2.482413 22 H 3.397527 1.099386 2.173661 4.313434 2.516669 23 H 2.171945 2.174106 1.099511 2.514065 4.314886 16 17 18 19 20 16 C 0.000000 17 H 1.126020 0.000000 18 H 1.124235 1.798970 0.000000 19 C 1.522246 2.170825 2.179099 0.000000 20 H 2.170014 2.262238 2.920257 1.126378 0.000000 21 H 2.180453 2.883921 2.291979 1.123839 1.802270 22 H 3.989977 4.532540 4.923336 3.468168 3.788090 23 H 3.474969 3.833412 4.311282 3.979476 4.457071 21 22 23 21 H 0.000000 22 H 4.314421 0.000000 23 H 4.947278 2.514652 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 0.276910 0.689315 -1.110440 2 6 0 0.306013 -0.719318 -1.091121 3 8 0 2.076289 0.038418 0.272427 4 1 0 -0.047680 -1.380539 -1.885401 5 1 0 -0.092453 1.309675 -1.930682 6 6 0 1.451470 -1.119676 -0.232361 7 6 0 1.394005 1.158759 -0.247942 8 8 0 1.942802 -2.183149 0.109529 9 8 0 1.824829 2.250183 0.086995 10 6 0 -1.417805 1.332588 0.084770 11 6 0 -1.319671 -1.377361 0.186645 12 6 0 -2.328597 0.612517 -0.689690 13 6 0 -2.282119 -0.784102 -0.631645 14 1 0 -1.126446 -2.460700 0.127859 15 1 0 -1.295724 2.418114 -0.060492 16 6 0 -0.918864 -0.716568 1.460735 17 1 0 -1.598870 -1.103051 2.270761 18 1 0 0.121320 -1.030737 1.749215 19 6 0 -1.008384 0.802338 1.414433 20 1 0 -1.777521 1.149427 2.160545 21 1 0 -0.030336 1.256150 1.731437 22 1 0 -2.951094 1.119093 -1.441042 23 1 0 -2.870307 -1.391984 -1.334098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205651 0.8818874 0.6761126 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6588064352 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503259929545E-01 A.U. after 19 cycles Convg = 0.5357D-08 -V/T = 0.9997 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 0.000535629 -0.000763440 -0.000975322 2 6 -0.000226453 0.000673267 -0.000536641 3 8 0.000692456 -0.001206621 -0.000856381 4 1 -0.000041614 0.000038003 -0.000186804 5 1 -0.000177691 -0.000295391 0.000261673 6 6 -0.000621038 0.000087536 0.001286064 7 6 -0.000654084 0.000540270 0.000944412 8 8 -0.000284644 0.000935726 -0.000097727 9 8 0.000050435 -0.000578892 0.000128159 10 6 0.000388500 0.001186009 -0.001844688 11 6 0.001349606 -0.001219205 -0.001081942 12 6 -0.000857966 0.001179834 0.001264056 13 6 -0.000366476 -0.001176226 0.001523159 14 1 -0.000195350 0.000060684 -0.000150942 15 1 -0.000082070 -0.000054070 0.000011532 16 6 0.000025518 0.000119773 -0.000041636 17 1 0.000110498 -0.000093131 -0.000235454 18 1 0.000225906 0.000166249 0.000184343 19 6 0.000031886 0.000407579 0.000199356 20 1 -0.000045497 -0.000043831 0.000328100 21 1 -0.000146278 0.000046697 -0.000074675 22 1 -0.000004544 0.000228836 -0.000009788 23 1 0.000293270 -0.000239657 -0.000038854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844688 RMS 0.000640594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001872078 RMS 0.000335811 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 38 Eigenvalues --- -0.08011 0.00180 0.00407 0.00762 0.00892 Eigenvalues --- 0.00983 0.01353 0.01574 0.01698 0.01890 Eigenvalues --- 0.02273 0.02566 0.02763 0.03118 0.03246 Eigenvalues --- 0.03491 0.03541 0.03659 0.03799 0.03878 Eigenvalues --- 0.04177 0.04378 0.04906 0.05616 0.06207 Eigenvalues --- 0.06837 0.07107 0.07458 0.07549 0.08579 Eigenvalues --- 0.08706 0.08930 0.09637 0.09816 0.10519 Eigenvalues --- 0.12407 0.12732 0.14568 0.16433 0.21598 Eigenvalues --- 0.25971 0.28460 0.28985 0.29349 0.31434 Eigenvalues --- 0.32245 0.32332 0.32621 0.33304 0.34731 Eigenvalues --- 0.35168 0.37324 0.37601 0.37737 0.37952 Eigenvalues --- 0.39722 0.39822 0.41839 0.49053 0.50393 Eigenvalues --- 0.59841 0.93135 0.947701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.48015 0.46068 0.19448 0.19008 0.16982 D3 D12 D7 D4 A5 1 0.15375 -0.14890 -0.14406 -0.14097 -0.13630 RFO step: Lambda0=1.535586004D-06 Lambda=-1.46038923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989381 RMS(Int)= 0.00017574 Iteration 2 RMS(Cart)= 0.00022188 RMS(Int)= 0.00003929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66275 0.00064 0.00000 0.00200 0.00197 2.66472 R2 2.06497 -0.00007 0.00000 -0.00031 -0.00032 2.06466 R3 2.81067 0.00054 0.00000 0.00101 0.00102 2.81168 R4 4.10309 0.00002 0.00000 0.00730 0.00729 4.11038 R5 2.06421 0.00011 0.00000 0.00065 0.00063 2.06484 R6 2.80917 0.00107 0.00000 0.00300 0.00300 2.81217 R7 4.10056 0.00026 0.00000 -0.00893 -0.00897 4.09159 R8 2.66337 0.00067 0.00000 0.00024 0.00024 2.66361 R9 2.66677 -0.00062 0.00000 -0.00276 -0.00275 2.66401 R10 4.59454 0.00017 0.00000 -0.00562 -0.00558 4.58896 R11 4.55856 0.00013 0.00000 0.02652 0.02653 4.58509 R12 2.30614 0.00085 0.00000 0.00041 0.00041 2.30655 R13 2.30593 0.00057 0.00000 0.00063 0.00063 2.30656 R14 2.63739 -0.00144 0.00000 -0.00287 -0.00285 2.63455 R15 2.08245 0.00004 0.00000 0.00029 0.00029 2.08274 R16 2.81359 0.00037 0.00000 0.00137 0.00135 2.81495 R17 2.63741 -0.00149 0.00000 -0.00219 -0.00216 2.63525 R18 2.08249 0.00015 0.00000 0.00046 0.00046 2.08295 R19 2.81601 -0.00023 0.00000 -0.00049 -0.00049 2.81551 R20 2.64297 -0.00187 0.00000 -0.00389 -0.00384 2.63913 R21 2.07754 -0.00011 0.00000 0.00024 0.00024 2.07778 R22 2.07778 -0.00010 0.00000 0.00005 0.00005 2.07782 R23 2.12787 -0.00002 0.00000 0.00012 0.00012 2.12799 R24 2.12450 0.00000 0.00000 -0.00019 -0.00019 2.12431 R25 2.87663 -0.00055 0.00000 -0.00026 -0.00028 2.87635 R26 2.12855 0.00001 0.00000 -0.00029 -0.00029 2.12825 R27 2.12375 -0.00002 0.00000 0.00037 0.00037 2.12412 A1 2.19544 0.00014 0.00000 0.00415 0.00417 2.19962 A2 1.86718 0.00006 0.00000 0.00022 0.00020 1.86739 A3 1.88047 -0.00039 0.00000 -0.00574 -0.00587 1.87460 A4 2.10595 -0.00022 0.00000 -0.00464 -0.00464 2.10132 A5 1.55197 0.00008 0.00000 0.01084 0.01087 1.56285 A6 1.74518 0.00034 0.00000 -0.00643 -0.00638 1.73881 A7 2.19998 -0.00008 0.00000 -0.00123 -0.00123 2.19875 A8 1.86824 -0.00003 0.00000 -0.00102 -0.00102 1.86721 A9 1.87105 -0.00024 0.00000 0.00510 0.00498 1.87603 A10 2.10195 0.00010 0.00000 -0.00234 -0.00236 2.09959 A11 1.57282 -0.00006 0.00000 0.00112 0.00116 1.57398 A12 1.72687 0.00039 0.00000 0.00295 0.00300 1.72987 A13 1.88172 0.00074 0.00000 0.00181 0.00180 1.88352 A14 1.90414 -0.00065 0.00000 -0.00086 -0.00088 1.90327 A15 2.35572 -0.00024 0.00000 -0.00296 -0.00296 2.35277 A16 2.02332 0.00089 0.00000 0.00382 0.00383 2.02715 A17 1.90327 -0.00012 0.00000 0.00002 0.00001 1.90328 A18 2.35555 -0.00013 0.00000 -0.00143 -0.00142 2.35413 A19 2.02436 0.00024 0.00000 0.00141 0.00142 2.02578 A20 1.62187 -0.00010 0.00000 -0.00514 -0.00516 1.61670 A21 1.70400 -0.00033 0.00000 -0.00045 -0.00041 1.70359 A22 1.74310 0.00048 0.00000 -0.00168 -0.00170 1.74140 A23 2.10294 0.00018 0.00000 0.00028 0.00029 2.10323 A24 2.08435 -0.00017 0.00000 0.00393 0.00388 2.08823 A25 2.02425 -0.00003 0.00000 -0.00124 -0.00123 2.02302 A26 1.61329 -0.00020 0.00000 0.00306 0.00305 1.61635 A27 1.70656 -0.00021 0.00000 -0.00546 -0.00543 1.70113 A28 1.73907 0.00051 0.00000 0.00516 0.00513 1.74420 A29 2.10309 0.00009 0.00000 -0.00006 -0.00004 2.10306 A30 2.09241 0.00000 0.00000 -0.00262 -0.00268 2.08974 A31 2.02014 -0.00013 0.00000 0.00156 0.00159 2.02173 A32 2.06065 0.00029 0.00000 0.00107 0.00102 2.06166 A33 2.10717 0.00006 0.00000 0.00079 0.00081 2.10798 A34 2.10286 -0.00033 0.00000 -0.00195 -0.00192 2.10094 A35 2.06204 0.00035 0.00000 0.00007 0.00001 2.06205 A36 2.10421 0.00018 0.00000 0.00318 0.00320 2.10741 A37 2.10342 -0.00050 0.00000 -0.00249 -0.00247 2.10094 A38 1.87594 0.00006 0.00000 -0.00170 -0.00166 1.87428 A39 1.92233 0.00013 0.00000 0.00160 0.00167 1.92399 A40 1.98301 -0.00025 0.00000 -0.00133 -0.00150 1.98151 A41 1.85276 -0.00005 0.00000 0.00090 0.00087 1.85363 A42 1.90588 -0.00002 0.00000 0.00025 0.00031 1.90619 A43 1.91883 0.00014 0.00000 0.00037 0.00041 1.91924 A44 1.98089 -0.00024 0.00000 0.00070 0.00051 1.98140 A45 1.86926 0.00014 0.00000 0.00291 0.00297 1.87222 A46 1.92560 0.00012 0.00000 -0.00124 -0.00119 1.92441 A47 1.90443 -0.00007 0.00000 0.00100 0.00105 1.90548 A48 1.92108 0.00013 0.00000 -0.00114 -0.00109 1.91999 A49 1.85770 -0.00008 0.00000 -0.00229 -0.00231 1.85539 D1 -0.01502 -0.00011 0.00000 0.01822 0.01822 0.00319 D2 2.62826 -0.00011 0.00000 0.00821 0.00823 2.63649 D3 -1.81582 0.00022 0.00000 0.01316 0.01319 -1.80263 D4 -2.65648 -0.00001 0.00000 0.02038 0.02036 -2.63612 D5 -0.01319 -0.00001 0.00000 0.01037 0.01037 -0.00283 D6 1.82591 0.00032 0.00000 0.01531 0.01533 1.84124 D7 1.76358 -0.00025 0.00000 0.02993 0.02988 1.79346 D8 -1.87632 -0.00025 0.00000 0.01992 0.01989 -1.85643 D9 -0.03722 0.00007 0.00000 0.02486 0.02485 -0.01236 D10 0.00196 0.00003 0.00000 -0.00799 -0.00798 -0.00602 D11 -3.14133 0.00003 0.00000 -0.00723 -0.00720 3.13465 D12 -2.67038 0.00001 0.00000 -0.00891 -0.00892 -2.67930 D13 0.46951 0.00001 0.00000 -0.00815 -0.00814 0.46137 D14 1.95969 -0.00024 0.00000 -0.01677 -0.01687 1.94282 D15 -1.18360 -0.00023 0.00000 -0.01601 -0.01609 -1.19969 D16 -1.00459 0.00015 0.00000 -0.02151 -0.02147 -1.02606 D17 -3.12158 0.00003 0.00000 -0.02076 -0.02075 3.14086 D18 1.09931 0.00003 0.00000 -0.01893 -0.01894 1.08037 D19 1.21987 0.00024 0.00000 -0.01411 -0.01409 1.20579 D20 -0.89711 0.00012 0.00000 -0.01337 -0.01337 -0.91048 D21 -2.95942 0.00013 0.00000 -0.01154 -0.01156 -2.97097 D22 -2.95197 0.00006 0.00000 -0.01727 -0.01726 -2.96924 D23 1.21423 -0.00006 0.00000 -0.01653 -0.01655 1.19768 D24 -0.84808 -0.00005 0.00000 -0.01470 -0.01474 -0.86281 D25 0.02036 -0.00003 0.00000 -0.00954 -0.00955 0.01080 D26 -3.11855 -0.00002 0.00000 -0.00953 -0.00956 -3.12811 D27 2.69723 -0.00009 0.00000 -0.01852 -0.01850 2.67873 D28 -0.44167 -0.00008 0.00000 -0.01851 -0.01851 -0.46018 D29 -1.92019 0.00009 0.00000 -0.01592 -0.01583 -1.93602 D30 1.22409 0.00010 0.00000 -0.01591 -0.01584 1.20825 D31 1.06813 -0.00027 0.00000 -0.02110 -0.02113 1.04701 D32 -3.09916 -0.00023 0.00000 -0.02132 -0.02132 -3.12048 D33 -1.04146 -0.00030 0.00000 -0.01987 -0.01987 -1.06132 D34 -1.16717 -0.00009 0.00000 -0.02147 -0.02150 -1.18867 D35 0.94872 -0.00006 0.00000 -0.02169 -0.02169 0.92702 D36 3.00642 -0.00012 0.00000 -0.02025 -0.02024 2.98618 D37 3.00644 -0.00022 0.00000 -0.01958 -0.01960 2.98684 D38 -1.16086 -0.00019 0.00000 -0.01980 -0.01980 -1.18066 D39 0.89685 -0.00025 0.00000 -0.01836 -0.01834 0.87851 D40 -0.01905 0.00004 0.00000 0.00446 0.00449 -0.01456 D41 3.12042 0.00003 0.00000 0.00444 0.00449 3.12491 D42 0.01080 -0.00004 0.00000 0.00203 0.00200 0.01279 D43 -3.12946 -0.00004 0.00000 0.00143 0.00138 -3.12808 D44 1.19558 0.00040 0.00000 0.00038 0.00033 1.19591 D45 -1.77748 0.00032 0.00000 0.00116 0.00113 -1.77636 D46 2.95186 -0.00002 0.00000 -0.00324 -0.00325 2.94861 D47 -0.02120 -0.00009 0.00000 -0.00245 -0.00245 -0.02365 D48 -0.60312 -0.00008 0.00000 0.00465 0.00467 -0.59845 D49 2.70700 -0.00015 0.00000 0.00544 0.00547 2.71247 D50 -1.12063 -0.00029 0.00000 -0.02120 -0.02115 -1.14178 D51 3.05966 -0.00015 0.00000 -0.02487 -0.02483 3.03483 D52 1.04468 -0.00020 0.00000 -0.02314 -0.02312 1.02156 D53 0.60848 -0.00016 0.00000 -0.02722 -0.02724 0.58124 D54 -1.49442 -0.00002 0.00000 -0.03089 -0.03091 -1.52533 D55 2.77379 -0.00007 0.00000 -0.02916 -0.02921 2.74458 D56 -2.92841 -0.00016 0.00000 -0.01940 -0.01939 -2.94779 D57 1.25187 -0.00003 0.00000 -0.02307 -0.02306 1.22881 D58 -0.76310 -0.00008 0.00000 -0.02134 -0.02136 -0.78446 D59 -1.19611 -0.00035 0.00000 -0.00260 -0.00255 -1.19867 D60 1.77046 -0.00021 0.00000 0.00198 0.00202 1.77249 D61 -2.95020 -0.00001 0.00000 0.00195 0.00195 -2.94825 D62 0.01638 0.00014 0.00000 0.00653 0.00653 0.02290 D63 0.59423 0.00012 0.00000 0.00480 0.00478 0.59901 D64 -2.72238 0.00027 0.00000 0.00938 0.00936 -2.71302 D65 -2.99188 -0.00006 0.00000 -0.02216 -0.02221 -3.01409 D66 -0.98074 -0.00001 0.00000 -0.02120 -0.02123 -1.00197 D67 1.18065 0.00009 0.00000 -0.02045 -0.02051 1.16014 D68 1.57264 -0.00013 0.00000 -0.02823 -0.02823 1.54441 D69 -2.69941 -0.00008 0.00000 -0.02727 -0.02725 -2.72666 D70 -0.53802 0.00001 0.00000 -0.02652 -0.02653 -0.56455 D71 -1.18454 -0.00005 0.00000 -0.02521 -0.02522 -1.20976 D72 0.82660 -0.00001 0.00000 -0.02425 -0.02424 0.80236 D73 2.98798 0.00009 0.00000 -0.02349 -0.02352 2.96447 D74 -0.01084 0.00008 0.00000 0.00634 0.00635 -0.00449 D75 -2.97749 -0.00013 0.00000 0.00118 0.00120 -2.97630 D76 2.96266 0.00020 0.00000 0.00583 0.00583 2.96848 D77 -0.00400 -0.00002 0.00000 0.00067 0.00067 -0.00332 D78 -0.04721 0.00009 0.00000 0.03559 0.03558 -0.01163 D79 2.03570 0.00007 0.00000 0.04041 0.04040 2.07610 D80 -2.21497 0.00001 0.00000 0.03758 0.03760 -2.17737 D81 -2.14099 0.00019 0.00000 0.03845 0.03844 -2.10255 D82 -0.05808 0.00016 0.00000 0.04327 0.04326 -0.01482 D83 1.97443 0.00011 0.00000 0.04044 0.04047 2.01490 D84 2.11607 0.00019 0.00000 0.03701 0.03698 2.15306 D85 -2.08420 0.00016 0.00000 0.04183 0.04180 -2.04240 D86 -0.05169 0.00011 0.00000 0.03901 0.03901 -0.01268 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.080429 0.001800 NO RMS Displacement 0.019902 0.001200 NO Predicted change in Energy=-7.506314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.410058 8.839307 -1.899132 2 6 0 -8.827576 10.184052 -1.974939 3 8 0 -9.300895 9.420758 0.207685 4 1 0 -9.168264 10.700639 -2.875491 5 1 0 -8.367637 8.131731 -2.730545 6 6 0 -9.395507 10.538448 -0.645878 7 6 0 -8.716796 8.365697 -0.522402 8 8 0 -9.901469 11.540284 -0.166167 9 8 0 -8.577543 7.311470 0.076790 10 6 0 -6.236814 8.836831 -1.808869 11 6 0 -7.050795 11.420561 -1.929434 12 6 0 -6.121445 9.506041 -3.026440 13 6 0 -6.538052 10.837606 -3.087849 14 1 0 -7.556181 12.399188 -1.972231 15 1 0 -6.094258 7.745294 -1.754677 16 6 0 -6.500743 11.031407 -0.600592 17 1 0 -5.628841 11.710727 -0.385242 18 1 0 -7.258251 11.227774 0.206441 19 6 0 -6.035725 9.583537 -0.535717 20 1 0 -4.933850 9.558911 -0.304110 21 1 0 -6.548355 9.052587 0.312079 22 1 0 -5.865245 8.960671 -3.946146 23 1 0 -6.610564 11.353394 -4.056189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410109 0.000000 3 O 2.360160 2.360191 0.000000 4 H 2.234438 1.092669 3.340908 0.000000 5 H 1.092570 2.234839 3.341520 2.694680 0.000000 6 C 2.329986 1.488135 1.409522 2.247025 3.345839 7 C 1.487878 2.329925 1.409735 3.345565 2.247787 8 O 3.538750 2.502852 2.234468 2.929681 4.532870 9 O 2.503319 3.538903 2.233712 4.533363 2.932237 10 C 2.175119 2.924830 3.714304 3.633850 2.426327 11 C 2.917429 2.165174 3.691808 2.428371 3.632115 12 C 2.636874 2.981358 4.536049 3.276119 2.649842 13 C 2.985071 2.628235 4.527837 2.642323 3.285850 14 H 3.661585 2.554072 4.082537 2.509933 4.409614 15 H 2.565280 3.669752 4.115892 4.409059 2.503978 16 C 3.183865 2.832136 3.329918 3.521398 4.053408 17 H 4.274586 3.884557 4.368009 4.444000 5.080419 18 H 3.385982 2.882804 2.727215 3.663922 4.409321 19 C 2.837294 3.197876 3.352683 4.066358 3.516081 20 H 3.891780 4.282940 4.399103 5.083877 4.440195 21 H 2.898428 3.421332 2.779016 4.443040 3.662694 22 H 3.268191 3.762675 5.410147 3.883777 2.902895 23 H 3.769842 3.257929 5.399406 2.891706 3.901763 6 7 8 9 10 6 C 0.000000 7 C 2.279636 0.000000 8 O 1.220572 3.407104 0.000000 9 O 3.406567 1.220581 4.437869 0.000000 10 C 3.771656 2.833244 4.841160 3.370675 0.000000 11 C 2.814838 3.753331 3.354070 4.820843 2.711598 12 C 4.177609 3.782385 5.158283 4.525328 1.394142 13 C 3.770645 4.175976 4.510272 5.158304 2.393665 14 H 2.933375 4.440505 3.082200 5.579117 3.802342 15 H 4.464234 2.963293 5.605370 3.115956 1.102139 16 C 2.936787 3.467422 3.465923 4.313917 2.519078 17 H 3.953472 4.554503 4.281634 5.316181 3.264295 18 H 2.401974 3.293941 2.687582 4.134584 3.289592 19 C 3.494585 2.944733 4.348494 3.463856 1.489605 20 H 4.580685 3.972668 5.349963 4.297974 2.117407 21 H 3.351378 2.422873 4.202467 2.684112 2.154536 22 H 5.083689 4.495260 6.101946 5.124494 2.172868 23 H 4.477752 5.084309 5.098750 6.106364 3.394588 11 12 13 14 15 11 C 0.000000 12 C 2.394265 0.000000 13 C 1.394513 1.396566 0.000000 14 H 1.102251 3.397076 2.172494 0.000000 15 H 3.801722 2.172176 3.396570 4.882958 0.000000 16 C 1.489906 2.890562 2.495074 2.205939 3.506520 17 H 2.119122 3.475518 2.982128 2.589817 4.220974 18 H 2.154569 3.835129 3.394593 2.491502 4.162756 19 C 2.519420 2.493403 2.887628 3.507599 2.206452 20 H 3.254056 2.970566 3.457995 4.210276 2.596132 21 H 3.299110 3.396113 3.840039 4.175347 2.487308 22 H 3.394660 1.099512 2.170766 4.310337 2.516371 23 H 2.172878 2.170791 1.099536 2.516099 4.310674 16 17 18 19 20 16 C 0.000000 17 H 1.126083 0.000000 18 H 1.124136 1.799530 0.000000 19 C 1.522096 2.170975 2.179194 0.000000 20 H 2.170553 2.262721 2.906649 1.126222 0.000000 21 H 2.179670 2.897838 2.290535 1.124035 1.800743 22 H 3.985541 4.505412 4.931958 3.471031 3.806549 23 H 3.472302 3.816716 4.313385 3.982030 4.484377 21 22 23 21 H 0.000000 22 H 4.313649 0.000000 23 H 4.937544 2.508532 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 0.288012 0.701856 -1.105523 2 6 0 0.294197 -0.708227 -1.099811 3 8 0 2.074950 0.010261 0.272484 4 1 0 -0.057177 -1.354981 -1.907382 5 1 0 -0.071324 1.339647 -1.916579 6 6 0 1.428800 -1.134437 -0.236348 7 6 0 1.416105 1.145155 -0.242580 8 8 0 1.893976 -2.210457 0.103636 9 8 0 1.868426 2.227331 0.095237 10 6 0 -1.386005 1.350188 0.122678 11 6 0 -1.350457 -1.361060 0.147946 12 6 0 -2.312394 0.673417 -0.669419 13 6 0 -2.295955 -0.722970 -0.654265 14 1 0 -1.178836 -2.445906 0.055148 15 1 0 -1.239273 2.436448 0.007695 16 6 0 -0.947865 -0.748610 1.445114 17 1 0 -1.660079 -1.126649 2.231181 18 1 0 0.072770 -1.111089 1.746103 19 6 0 -0.976370 0.773175 1.433471 20 1 0 -1.714244 1.135253 2.203417 21 1 0 0.025646 1.178956 1.741303 22 1 0 -2.925904 1.214263 -1.404277 23 1 0 -2.898807 -1.293952 -1.375048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194546 0.8830060 0.6768052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7037648468 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504046993110E-01 A.U. after 14 cycles Convg = 0.6484D-08 -V/T = 0.9997 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 0.000308156 -0.000238777 -0.000042610 2 6 -0.000307624 -0.000046668 0.000102159 3 8 -0.000022523 0.000163440 0.000125827 4 1 0.000241547 0.000018879 -0.000087045 5 1 0.000107621 0.000103703 0.000012269 6 6 -0.000416285 -0.000084002 0.000155706 7 6 0.000120391 -0.000048145 0.000064363 8 8 -0.000030190 -0.000074950 0.000074408 9 8 -0.000084767 -0.000019524 -0.000059760 10 6 -0.000304059 0.000081922 -0.000030973 11 6 -0.000047082 -0.000077810 -0.000046404 12 6 0.000077559 -0.000136786 -0.000110862 13 6 0.000109343 0.000213053 -0.000226795 14 1 0.000090655 0.000112874 -0.000018087 15 1 -0.000057244 -0.000004761 0.000023780 16 6 0.000033388 0.000013770 0.000079433 17 1 0.000079189 -0.000074181 -0.000130911 18 1 0.000085228 0.000097875 0.000048835 19 6 0.000005503 -0.000023943 0.000038810 20 1 -0.000020322 0.000022328 0.000041680 21 1 -0.000031252 -0.000022133 -0.000041752 22 1 0.000055650 0.000002038 0.000018623 23 1 0.000007120 0.000021797 0.000009308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416285 RMS 0.000119836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379032 RMS 0.000077104 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.07936 0.00142 0.00382 0.00758 0.00893 Eigenvalues --- 0.01001 0.01277 0.01522 0.01688 0.01894 Eigenvalues --- 0.02222 0.02576 0.02766 0.03087 0.03236 Eigenvalues --- 0.03481 0.03542 0.03659 0.03798 0.03857 Eigenvalues --- 0.04142 0.04369 0.04886 0.05558 0.06201 Eigenvalues --- 0.06745 0.07104 0.07427 0.07478 0.08570 Eigenvalues --- 0.08601 0.08929 0.09547 0.09832 0.10440 Eigenvalues --- 0.12360 0.12568 0.14511 0.16347 0.21507 Eigenvalues --- 0.25970 0.28481 0.29031 0.29374 0.31457 Eigenvalues --- 0.32245 0.32332 0.32634 0.33312 0.34653 Eigenvalues --- 0.35168 0.37318 0.37613 0.37737 0.37909 Eigenvalues --- 0.39705 0.39743 0.41803 0.49133 0.50574 Eigenvalues --- 0.59975 0.93140 0.947661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R10 D2 R11 1 0.47886 0.46038 0.19359 0.19160 0.16914 D3 D12 D7 D4 A5 1 0.15518 -0.14892 -0.14394 -0.14220 -0.13689 RFO step: Lambda0=5.447414305D-08 Lambda=-1.60614075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808147 RMS(Int)= 0.00002815 Iteration 2 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66472 0.00017 0.00000 0.00007 0.00006 2.66478 R2 2.06466 0.00000 0.00000 -0.00005 -0.00005 2.06461 R3 2.81168 0.00010 0.00000 -0.00026 -0.00026 2.81142 R4 4.11038 -0.00007 0.00000 0.00010 0.00009 4.11047 R5 2.06484 -0.00002 0.00000 -0.00001 -0.00001 2.06483 R6 2.81217 0.00038 0.00000 -0.00039 -0.00039 2.81178 R7 4.09159 0.00033 0.00000 0.00157 0.00157 4.09315 R8 2.66361 -0.00006 0.00000 -0.00025 -0.00025 2.66336 R9 2.66401 0.00012 0.00000 0.00082 0.00082 2.66483 R10 4.58896 0.00005 0.00000 -0.00709 -0.00709 4.58187 R11 4.58509 -0.00017 0.00000 0.00197 0.00198 4.58707 R12 2.30655 -0.00002 0.00000 -0.00021 -0.00021 2.30634 R13 2.30656 -0.00002 0.00000 -0.00014 -0.00014 2.30643 R14 2.63455 0.00013 0.00000 0.00068 0.00069 2.63523 R15 2.08274 0.00000 0.00000 -0.00001 -0.00001 2.08274 R16 2.81495 -0.00001 0.00000 -0.00006 -0.00006 2.81489 R17 2.63525 0.00012 0.00000 0.00071 0.00071 2.63595 R18 2.08295 0.00006 0.00000 -0.00016 -0.00016 2.08279 R19 2.81551 0.00007 0.00000 -0.00023 -0.00023 2.81528 R20 2.63913 0.00010 0.00000 0.00038 0.00038 2.63951 R21 2.07778 0.00000 0.00000 0.00002 0.00002 2.07780 R22 2.07782 0.00000 0.00000 -0.00004 -0.00004 2.07778 R23 2.12799 -0.00001 0.00000 0.00007 0.00007 2.12806 R24 2.12431 -0.00001 0.00000 -0.00007 -0.00007 2.12424 R25 2.87635 -0.00002 0.00000 0.00000 0.00000 2.87635 R26 2.12825 -0.00001 0.00000 -0.00011 -0.00011 2.12814 R27 2.12412 -0.00001 0.00000 0.00018 0.00018 2.12429 A1 2.19962 0.00001 0.00000 -0.00100 -0.00100 2.19862 A2 1.86739 -0.00003 0.00000 0.00033 0.00033 1.86772 A3 1.87460 0.00002 0.00000 -0.00048 -0.00050 1.87410 A4 2.10132 0.00000 0.00000 0.00196 0.00195 2.10327 A5 1.56285 -0.00006 0.00000 0.00103 0.00103 1.56388 A6 1.73881 0.00010 0.00000 -0.00328 -0.00327 1.73554 A7 2.19875 0.00000 0.00000 0.00037 0.00037 2.19912 A8 1.86721 -0.00007 0.00000 -0.00025 -0.00025 1.86697 A9 1.87603 -0.00007 0.00000 0.00070 0.00067 1.87669 A10 2.09959 0.00005 0.00000 -0.00005 -0.00005 2.09954 A11 1.57398 -0.00013 0.00000 -0.00461 -0.00460 1.56938 A12 1.72987 0.00028 0.00000 0.00455 0.00457 1.73444 A13 1.88352 -0.00001 0.00000 -0.00023 -0.00023 1.88329 A14 1.90327 0.00003 0.00000 0.00042 0.00042 1.90369 A15 2.35277 0.00011 0.00000 0.00077 0.00077 2.35354 A16 2.02715 -0.00013 0.00000 -0.00119 -0.00120 2.02595 A17 1.90328 0.00008 0.00000 -0.00030 -0.00030 1.90298 A18 2.35413 -0.00007 0.00000 0.00030 0.00030 2.35443 A19 2.02578 -0.00002 0.00000 -0.00001 -0.00001 2.02577 A20 1.61670 0.00005 0.00000 -0.00091 -0.00091 1.61579 A21 1.70359 -0.00008 0.00000 0.00147 0.00148 1.70507 A22 1.74140 0.00007 0.00000 -0.00109 -0.00110 1.74030 A23 2.10323 -0.00004 0.00000 -0.00009 -0.00008 2.10315 A24 2.08823 0.00001 0.00000 0.00100 0.00099 2.08922 A25 2.02302 0.00001 0.00000 -0.00069 -0.00068 2.02234 A26 1.61635 0.00005 0.00000 0.00209 0.00209 1.61843 A27 1.70113 0.00007 0.00000 0.00070 0.00071 1.70184 A28 1.74420 -0.00002 0.00000 -0.00057 -0.00057 1.74363 A29 2.10306 -0.00004 0.00000 0.00025 0.00025 2.10331 A30 2.08974 0.00000 0.00000 -0.00115 -0.00116 2.08858 A31 2.02173 -0.00001 0.00000 0.00001 0.00002 2.02174 A32 2.06166 0.00001 0.00000 0.00030 0.00029 2.06196 A33 2.10798 -0.00002 0.00000 -0.00075 -0.00075 2.10723 A34 2.10094 0.00001 0.00000 0.00042 0.00042 2.10136 A35 2.06205 -0.00009 0.00000 -0.00031 -0.00031 2.06174 A36 2.10741 0.00003 0.00000 -0.00025 -0.00025 2.10716 A37 2.10094 0.00006 0.00000 0.00065 0.00065 2.10160 A38 1.87428 -0.00002 0.00000 -0.00071 -0.00071 1.87358 A39 1.92399 0.00000 0.00000 0.00000 0.00000 1.92400 A40 1.98151 0.00003 0.00000 0.00003 0.00000 1.98151 A41 1.85363 0.00001 0.00000 0.00075 0.00074 1.85438 A42 1.90619 -0.00003 0.00000 -0.00032 -0.00031 1.90587 A43 1.91924 0.00000 0.00000 0.00029 0.00029 1.91953 A44 1.98140 -0.00002 0.00000 0.00048 0.00045 1.98185 A45 1.87222 0.00001 0.00000 0.00075 0.00075 1.87298 A46 1.92441 0.00000 0.00000 -0.00053 -0.00052 1.92389 A47 1.90548 -0.00002 0.00000 0.00030 0.00031 1.90579 A48 1.91999 0.00003 0.00000 -0.00045 -0.00044 1.91955 A49 1.85539 0.00000 0.00000 -0.00057 -0.00057 1.85481 D1 0.00319 -0.00010 0.00000 0.00548 0.00548 0.00867 D2 2.63649 -0.00012 0.00000 0.00557 0.00557 2.64206 D3 -1.80263 0.00014 0.00000 0.01087 0.01087 -1.79176 D4 -2.63612 -0.00005 0.00000 0.00222 0.00221 -2.63391 D5 -0.00283 -0.00007 0.00000 0.00231 0.00231 -0.00052 D6 1.84124 0.00019 0.00000 0.00761 0.00761 1.84885 D7 1.79346 -0.00016 0.00000 0.00597 0.00596 1.79942 D8 -1.85643 -0.00018 0.00000 0.00606 0.00605 -1.85038 D9 -0.01236 0.00008 0.00000 0.01136 0.01136 -0.00101 D10 -0.00602 0.00004 0.00000 -0.00300 -0.00300 -0.00903 D11 3.13465 -0.00006 0.00000 -0.00375 -0.00374 3.13091 D12 -2.67930 0.00008 0.00000 -0.00506 -0.00507 -2.68437 D13 0.46137 -0.00002 0.00000 -0.00581 -0.00581 0.45556 D14 1.94282 0.00009 0.00000 -0.00472 -0.00474 1.93808 D15 -1.19969 -0.00001 0.00000 -0.00547 -0.00548 -1.20517 D16 -1.02606 -0.00007 0.00000 -0.00942 -0.00942 -1.03547 D17 3.14086 -0.00003 0.00000 -0.00936 -0.00936 3.13150 D18 1.08037 -0.00004 0.00000 -0.00877 -0.00878 1.07159 D19 1.20579 -0.00008 0.00000 -0.01020 -0.01020 1.19559 D20 -0.91048 -0.00004 0.00000 -0.01014 -0.01014 -0.92062 D21 -2.97097 -0.00005 0.00000 -0.00955 -0.00956 -2.98053 D22 -2.96924 -0.00008 0.00000 -0.00831 -0.00831 -2.97755 D23 1.19768 -0.00004 0.00000 -0.00826 -0.00826 1.18942 D24 -0.86281 -0.00005 0.00000 -0.00767 -0.00767 -0.87048 D25 0.01080 0.00008 0.00000 -0.00089 -0.00089 0.00991 D26 -3.12811 0.00003 0.00000 0.00017 0.00016 -3.12795 D27 2.67873 0.00004 0.00000 -0.00066 -0.00065 2.67808 D28 -0.46018 -0.00001 0.00000 0.00040 0.00040 -0.45978 D29 -1.93602 0.00007 0.00000 -0.00336 -0.00334 -1.93936 D30 1.20825 0.00002 0.00000 -0.00230 -0.00228 1.20597 D31 1.04701 -0.00002 0.00000 -0.00988 -0.00988 1.03712 D32 -3.12048 -0.00004 0.00000 -0.00915 -0.00915 -3.12964 D33 -1.06132 -0.00003 0.00000 -0.00909 -0.00908 -1.07041 D34 -1.18867 0.00006 0.00000 -0.00859 -0.00860 -1.19727 D35 0.92702 0.00004 0.00000 -0.00787 -0.00787 0.91915 D36 2.98618 0.00004 0.00000 -0.00780 -0.00780 2.97838 D37 2.98684 0.00000 0.00000 -0.00812 -0.00812 2.97872 D38 -1.18066 -0.00002 0.00000 -0.00740 -0.00739 -1.18805 D39 0.87851 -0.00001 0.00000 -0.00733 -0.00732 0.87118 D40 -0.01456 -0.00005 0.00000 -0.00100 -0.00099 -0.01555 D41 3.12491 -0.00001 0.00000 -0.00183 -0.00182 3.12309 D42 0.01279 0.00001 0.00000 0.00244 0.00243 0.01522 D43 -3.12808 0.00009 0.00000 0.00303 0.00302 -3.12506 D44 1.19591 0.00006 0.00000 -0.00053 -0.00054 1.19537 D45 -1.77636 0.00004 0.00000 -0.00037 -0.00038 -1.77674 D46 2.94861 -0.00002 0.00000 0.00063 0.00063 2.94924 D47 -0.02365 -0.00003 0.00000 0.00078 0.00078 -0.02287 D48 -0.59845 -0.00006 0.00000 0.00110 0.00110 -0.59735 D49 2.71247 -0.00007 0.00000 0.00126 0.00126 2.71374 D50 -1.14178 -0.00008 0.00000 -0.00799 -0.00798 -1.14976 D51 3.03483 -0.00005 0.00000 -0.00918 -0.00917 3.02566 D52 1.02156 -0.00005 0.00000 -0.00864 -0.00864 1.01293 D53 0.58124 0.00002 0.00000 -0.00946 -0.00946 0.57178 D54 -1.52533 0.00006 0.00000 -0.01065 -0.01065 -1.53598 D55 2.74458 0.00005 0.00000 -0.01011 -0.01011 2.73447 D56 -2.94779 -0.00003 0.00000 -0.00890 -0.00889 -2.95669 D57 1.22881 0.00001 0.00000 -0.01008 -0.01008 1.21873 D58 -0.78446 0.00000 0.00000 -0.00955 -0.00955 -0.79400 D59 -1.19867 0.00003 0.00000 0.00023 0.00024 -1.19843 D60 1.77249 0.00005 0.00000 0.00089 0.00090 1.77339 D61 -2.94825 -0.00008 0.00000 -0.00190 -0.00189 -2.95014 D62 0.02290 -0.00006 0.00000 -0.00123 -0.00123 0.02167 D63 0.59901 0.00003 0.00000 0.00061 0.00061 0.59962 D64 -2.71302 0.00005 0.00000 0.00127 0.00127 -2.71175 D65 -3.01409 -0.00008 0.00000 -0.00818 -0.00818 -3.02227 D66 -1.00197 -0.00007 0.00000 -0.00769 -0.00769 -1.00966 D67 1.16014 -0.00005 0.00000 -0.00729 -0.00730 1.15283 D68 1.54441 -0.00012 0.00000 -0.01000 -0.00999 1.53441 D69 -2.72666 -0.00012 0.00000 -0.00951 -0.00950 -2.73616 D70 -0.56455 -0.00009 0.00000 -0.00911 -0.00911 -0.57366 D71 -1.20976 0.00000 0.00000 -0.00767 -0.00768 -1.21744 D72 0.80236 0.00000 0.00000 -0.00718 -0.00718 0.79518 D73 2.96447 0.00002 0.00000 -0.00679 -0.00680 2.95767 D74 -0.00449 0.00002 0.00000 0.00325 0.00325 -0.00124 D75 -2.97630 0.00000 0.00000 0.00268 0.00268 -2.97361 D76 2.96848 0.00003 0.00000 0.00298 0.00298 2.97146 D77 -0.00332 0.00001 0.00000 0.00241 0.00241 -0.00091 D78 -0.01163 0.00004 0.00000 0.01254 0.01254 0.00091 D79 2.07610 0.00002 0.00000 0.01400 0.01401 2.09010 D80 -2.17737 0.00002 0.00000 0.01323 0.01324 -2.16414 D81 -2.10255 0.00006 0.00000 0.01365 0.01365 -2.08889 D82 -0.01482 0.00004 0.00000 0.01512 0.01512 0.00030 D83 2.01490 0.00005 0.00000 0.01435 0.01435 2.02925 D84 2.15306 0.00006 0.00000 0.01277 0.01277 2.16583 D85 -2.04240 0.00004 0.00000 0.01424 0.01424 -2.02816 D86 -0.01268 0.00004 0.00000 0.01347 0.01347 0.00078 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.033034 0.001800 NO RMS Displacement 0.008081 0.001200 NO Predicted change in Energy=-8.048536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.410804 8.840079 -1.902287 2 6 0 -8.828083 10.185359 -1.970137 3 8 0 -9.296908 9.410585 0.209496 4 1 0 -9.170961 10.706994 -2.866932 5 1 0 -8.366562 8.138916 -2.738987 6 6 0 -9.392221 10.532771 -0.637849 7 6 0 -8.716809 8.358187 -0.528419 8 8 0 -9.896815 11.531576 -0.150710 9 8 0 -8.580442 7.299603 0.063564 10 6 0 -6.237799 8.838008 -1.805298 11 6 0 -7.050392 11.422325 -1.934046 12 6 0 -6.119950 9.504332 -3.024629 13 6 0 -6.537662 10.835526 -3.090975 14 1 0 -7.555058 12.401110 -1.979486 15 1 0 -6.093713 7.746840 -1.747890 16 6 0 -6.497695 11.037878 -0.605068 17 1 0 -5.619805 11.712305 -0.398655 18 1 0 -7.250392 11.244939 0.203744 19 6 0 -6.042346 9.587284 -0.532815 20 1 0 -4.942915 9.555962 -0.290918 21 1 0 -6.565835 9.061958 0.311967 22 1 0 -5.860975 8.956095 -3.941864 23 1 0 -6.610721 11.348282 -4.060861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410143 0.000000 3 O 2.360145 2.360269 0.000000 4 H 2.234670 1.092662 3.340801 0.000000 5 H 1.092545 2.234292 3.343088 2.694151 0.000000 6 C 2.329633 1.487931 1.409390 2.246802 3.346237 7 C 1.487741 2.330126 1.410168 3.345414 2.248858 8 O 3.538418 2.502958 2.233437 2.929959 4.533320 9 O 2.503281 3.539047 2.234024 4.532861 2.933340 10 C 2.175169 2.924397 3.707477 3.636428 2.427373 11 C 2.918856 2.166003 3.699825 2.424621 3.627810 12 C 2.636076 2.984918 4.534470 3.283281 2.644470 13 C 2.983865 2.631544 4.531777 2.645936 3.277267 14 H 3.663223 2.555432 4.094988 2.503743 4.404734 15 H 2.566694 3.670496 4.106076 4.414093 2.510347 16 C 3.189527 2.832121 3.338741 3.517366 4.055892 17 H 4.277881 3.885121 4.380508 4.440017 5.078478 18 H 3.400776 2.887486 2.748293 3.661560 4.421864 19 C 2.836083 3.191225 3.342816 4.060799 3.516668 20 H 3.890405 4.279071 4.385066 5.083020 4.440994 21 H 2.890685 3.404084 2.755140 4.426988 3.661003 22 H 3.267256 3.768624 5.407956 3.895784 2.897009 23 H 3.767070 3.261933 5.404278 2.896816 3.889776 6 7 8 9 10 6 C 0.000000 7 C 2.279687 0.000000 8 O 1.220463 3.406681 0.000000 9 O 3.406514 1.220508 4.437155 0.000000 10 C 3.766369 2.829512 4.835428 3.368578 0.000000 11 C 2.820566 3.760541 3.360706 4.829941 2.712116 12 C 4.178775 3.779999 5.160798 4.522366 1.394505 13 C 3.775976 4.177629 4.518136 5.160118 2.394360 14 H 2.943781 4.449774 3.095858 5.590245 3.802790 15 H 4.457999 2.956600 5.598106 3.108892 1.102136 16 C 2.938450 3.480098 3.464707 4.331236 2.519430 17 H 3.959752 4.567098 4.288001 5.333944 3.259163 18 H 2.408919 3.319606 2.685397 4.165857 3.294679 19 C 3.482332 2.943374 4.333960 3.468586 1.489574 20 H 4.568461 3.966529 5.335151 4.295163 2.117907 21 H 3.324740 2.414173 4.172350 2.688167 2.154199 22 H 5.086464 4.490533 6.106878 5.116925 2.172753 23 H 4.485399 5.084724 5.110899 6.105938 3.395307 11 12 13 14 15 11 C 0.000000 12 C 2.394534 0.000000 13 C 1.394887 1.396769 0.000000 14 H 1.102168 3.397526 2.172914 0.000000 15 H 3.802509 2.172448 3.397197 4.883789 0.000000 16 C 1.489784 2.889417 2.494449 2.205776 3.507160 17 H 2.118512 3.467136 2.976540 2.592043 4.215440 18 H 2.154440 3.837969 3.395699 2.489186 4.169350 19 C 2.519321 2.494403 2.889226 3.506961 2.205965 20 H 3.259546 2.976786 3.467105 4.215379 2.592301 21 H 3.294040 3.395200 3.837493 4.168843 2.489065 22 H 3.395340 1.099523 2.171216 4.311493 2.515947 23 H 2.173047 2.171355 1.099516 2.516414 4.311324 16 17 18 19 20 16 C 0.000000 17 H 1.126121 0.000000 18 H 1.124101 1.800036 0.000000 19 C 1.522099 2.170772 2.179384 0.000000 20 H 2.170738 2.262654 2.902031 1.126163 0.000000 21 H 2.179416 2.902463 2.290357 1.124128 1.800384 22 H 3.984149 4.495464 4.935114 3.471731 3.812097 23 H 3.471546 3.811323 4.313550 3.983877 4.495159 21 22 23 21 H 0.000000 22 H 4.313133 0.000000 23 H 4.934665 2.509749 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 0.290966 0.704632 -1.103047 2 6 0 0.291616 -0.705510 -1.101200 3 8 0 2.074740 0.002393 0.273650 4 1 0 -0.061574 -1.348986 -1.910586 5 1 0 -0.069917 1.345152 -1.911225 6 6 0 1.423723 -1.138122 -0.237998 7 6 0 1.421821 1.141563 -0.240706 8 8 0 1.885296 -2.216206 0.099958 9 8 0 1.880798 2.220945 0.096805 10 6 0 -1.374381 1.355150 0.135825 11 6 0 -1.363519 -1.356944 0.134814 12 6 0 -2.307909 0.694205 -0.661872 13 6 0 -2.303009 -0.702556 -0.661957 14 1 0 -1.201549 -2.442292 0.032059 15 1 0 -1.219597 2.441463 0.032530 16 6 0 -0.959522 -0.760791 1.438979 17 1 0 -1.683001 -1.133801 2.217177 18 1 0 0.053513 -1.141280 1.743266 19 6 0 -0.965021 0.761297 1.439127 20 1 0 -1.690988 1.128839 2.217669 21 1 0 0.045496 1.149063 1.742701 22 1 0 -2.917938 1.248491 -1.389596 23 1 0 -2.909710 -1.261244 -1.389086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196984 0.8824437 0.6764346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6691901872 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504132355684E-01 A.U. after 14 cycles Convg = 0.4602D-08 -V/T = 0.9997 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 0.000293714 -0.000042098 -0.000136060 2 6 -0.000157606 -0.000123787 -0.000086297 3 8 0.000159754 -0.000313369 -0.000089375 4 1 0.000182125 -0.000027835 -0.000113596 5 1 0.000038243 -0.000007733 0.000107989 6 6 -0.000368839 -0.000142312 0.000292684 7 6 -0.000129951 0.000197316 0.000159564 8 8 -0.000117161 0.000309844 0.000078714 9 8 -0.000032231 -0.000069886 -0.000016071 10 6 -0.000154398 0.000436609 -0.000426427 11 6 0.000260486 -0.000300835 -0.000381425 12 6 -0.000058011 -0.000159579 0.000277492 13 6 -0.000086968 0.000170096 0.000245180 14 1 0.000032192 0.000092173 -0.000059838 15 1 -0.000121610 -0.000023978 -0.000022597 16 6 0.000035659 -0.000032333 0.000094003 17 1 0.000048552 -0.000048513 -0.000065095 18 1 0.000060907 0.000052893 0.000030862 19 6 -0.000014717 -0.000025511 0.000105099 20 1 0.000002399 0.000059045 -0.000014321 21 1 0.000060212 -0.000015081 0.000004607 22 1 0.000029231 0.000048524 0.000004408 23 1 0.000038018 -0.000033650 0.000010499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436609 RMS 0.000160425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000475628 RMS 0.000089108 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.07917 0.00173 0.00388 0.00789 0.00832 Eigenvalues --- 0.00934 0.01400 0.01481 0.01706 0.01896 Eigenvalues --- 0.02187 0.02581 0.02747 0.03059 0.03255 Eigenvalues --- 0.03475 0.03541 0.03660 0.03800 0.03847 Eigenvalues --- 0.04121 0.04367 0.04875 0.05471 0.06197 Eigenvalues --- 0.06655 0.07106 0.07361 0.07469 0.08475 Eigenvalues --- 0.08605 0.08925 0.09488 0.09845 0.10405 Eigenvalues --- 0.12275 0.12493 0.14511 0.16304 0.21445 Eigenvalues --- 0.26039 0.28522 0.29062 0.29407 0.31480 Eigenvalues --- 0.32245 0.32332 0.32648 0.33318 0.34585 Eigenvalues --- 0.35217 0.37314 0.37630 0.37754 0.37907 Eigenvalues --- 0.39671 0.39739 0.41821 0.49312 0.50725 Eigenvalues --- 0.60044 0.93148 0.947941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 R11 1 0.47943 0.45930 0.19415 0.19199 0.16832 D3 D12 D7 D4 A5 1 0.15861 -0.15271 -0.14193 -0.14142 -0.13764 RFO step: Lambda0=1.002265190D-07 Lambda=-1.03975042D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236452 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66478 0.00001 0.00000 -0.00061 -0.00061 2.66418 R2 2.06461 -0.00002 0.00000 -0.00001 -0.00001 2.06460 R3 2.81142 0.00008 0.00000 0.00066 0.00066 2.81208 R4 4.11047 -0.00004 0.00000 -0.00484 -0.00484 4.10563 R5 2.06483 0.00000 0.00000 -0.00009 -0.00009 2.06474 R6 2.81178 0.00048 0.00000 0.00061 0.00061 2.81239 R7 4.09315 0.00025 0.00000 0.00450 0.00450 4.09766 R8 2.66336 0.00013 0.00000 -0.00002 -0.00002 2.66334 R9 2.66483 -0.00018 0.00000 -0.00149 -0.00149 2.66334 R10 4.58187 0.00005 0.00000 -0.00464 -0.00465 4.57722 R11 4.58707 -0.00012 0.00000 -0.00493 -0.00493 4.58214 R12 2.30634 0.00033 0.00000 0.00023 0.00023 2.30657 R13 2.30643 0.00005 0.00000 0.00013 0.00013 2.30655 R14 2.63523 -0.00035 0.00000 -0.00146 -0.00146 2.63377 R15 2.08274 0.00001 0.00000 0.00031 0.00031 2.08304 R16 2.81489 0.00003 0.00000 0.00029 0.00029 2.81518 R17 2.63595 -0.00038 0.00000 -0.00175 -0.00175 2.63420 R18 2.08279 0.00007 0.00000 0.00022 0.00022 2.08301 R19 2.81528 0.00009 0.00000 0.00022 0.00022 2.81551 R20 2.63951 -0.00014 0.00000 0.00016 0.00016 2.63967 R21 2.07780 -0.00002 0.00000 -0.00002 -0.00002 2.07778 R22 2.07778 -0.00003 0.00000 -0.00003 -0.00003 2.07775 R23 2.12806 0.00000 0.00000 0.00004 0.00004 2.12810 R24 2.12424 -0.00001 0.00000 -0.00012 -0.00012 2.12412 R25 2.87635 -0.00012 0.00000 -0.00011 -0.00011 2.87624 R26 2.12814 0.00000 0.00000 -0.00007 -0.00007 2.12807 R27 2.12429 -0.00002 0.00000 -0.00008 -0.00008 2.12421 A1 2.19862 0.00003 0.00000 0.00136 0.00136 2.19998 A2 1.86772 0.00000 0.00000 -0.00048 -0.00048 1.86723 A3 1.87410 -0.00004 0.00000 0.00017 0.00017 1.87427 A4 2.10327 -0.00006 0.00000 -0.00203 -0.00203 2.10123 A5 1.56388 -0.00004 0.00000 -0.00033 -0.00033 1.56355 A6 1.73554 0.00014 0.00000 0.00252 0.00252 1.73805 A7 2.19912 -0.00003 0.00000 -0.00036 -0.00037 2.19875 A8 1.86697 -0.00004 0.00000 0.00031 0.00031 1.86727 A9 1.87669 -0.00008 0.00000 -0.00063 -0.00064 1.87606 A10 2.09954 0.00005 0.00000 0.00150 0.00151 2.10105 A11 1.56938 -0.00009 0.00000 -0.00467 -0.00467 1.56471 A12 1.73444 0.00023 0.00000 0.00325 0.00325 1.73769 A13 1.88329 0.00007 0.00000 0.00033 0.00033 1.88361 A14 1.90369 -0.00013 0.00000 -0.00051 -0.00051 1.90318 A15 2.35354 -0.00001 0.00000 -0.00043 -0.00043 2.35311 A16 2.02595 0.00014 0.00000 0.00094 0.00094 2.02689 A17 1.90298 0.00010 0.00000 0.00035 0.00035 1.90334 A18 2.35443 -0.00008 0.00000 -0.00072 -0.00072 2.35371 A19 2.02577 -0.00002 0.00000 0.00037 0.00037 2.02613 A20 1.61579 -0.00002 0.00000 0.00137 0.00137 1.61716 A21 1.70507 -0.00012 0.00000 0.00061 0.00061 1.70568 A22 1.74030 0.00017 0.00000 -0.00009 -0.00009 1.74021 A23 2.10315 -0.00002 0.00000 -0.00109 -0.00109 2.10206 A24 2.08922 0.00002 0.00000 0.00117 0.00117 2.09039 A25 2.02234 -0.00001 0.00000 -0.00082 -0.00082 2.02152 A26 1.61843 -0.00003 0.00000 -0.00012 -0.00012 1.61831 A27 1.70184 0.00002 0.00000 0.00134 0.00134 1.70317 A28 1.74363 0.00009 0.00000 -0.00081 -0.00081 1.74282 A29 2.10331 -0.00004 0.00000 -0.00069 -0.00069 2.10262 A30 2.08858 0.00001 0.00000 0.00053 0.00052 2.08910 A31 2.02174 0.00000 0.00000 0.00000 0.00000 2.02174 A32 2.06196 0.00004 0.00000 -0.00025 -0.00025 2.06170 A33 2.10723 0.00002 0.00000 0.00092 0.00092 2.10815 A34 2.10136 -0.00006 0.00000 -0.00052 -0.00052 2.10084 A35 2.06174 0.00000 0.00000 -0.00025 -0.00025 2.06149 A36 2.10716 0.00004 0.00000 0.00093 0.00093 2.10809 A37 2.10160 -0.00004 0.00000 -0.00066 -0.00066 2.10094 A38 1.87358 -0.00001 0.00000 -0.00064 -0.00064 1.87294 A39 1.92400 0.00004 0.00000 0.00009 0.00009 1.92409 A40 1.98151 -0.00004 0.00000 -0.00027 -0.00027 1.98124 A41 1.85438 0.00000 0.00000 0.00072 0.00072 1.85510 A42 1.90587 -0.00001 0.00000 -0.00012 -0.00012 1.90576 A43 1.91953 0.00002 0.00000 0.00026 0.00026 1.91979 A44 1.98185 -0.00008 0.00000 -0.00075 -0.00075 1.98110 A45 1.87298 0.00003 0.00000 0.00068 0.00068 1.87366 A46 1.92389 0.00004 0.00000 0.00002 0.00002 1.92391 A47 1.90579 -0.00002 0.00000 0.00012 0.00012 1.90591 A48 1.91955 0.00005 0.00000 0.00025 0.00025 1.91980 A49 1.85481 -0.00002 0.00000 -0.00029 -0.00029 1.85453 D1 0.00867 -0.00009 0.00000 -0.00607 -0.00607 0.00260 D2 2.64206 -0.00011 0.00000 -0.00269 -0.00269 2.63937 D3 -1.79176 0.00011 0.00000 0.00085 0.00084 -1.79091 D4 -2.63391 -0.00002 0.00000 -0.00301 -0.00301 -2.63691 D5 -0.00052 -0.00003 0.00000 0.00038 0.00038 -0.00014 D6 1.84885 0.00018 0.00000 0.00391 0.00390 1.85276 D7 1.79942 -0.00016 0.00000 -0.00571 -0.00571 1.79371 D8 -1.85038 -0.00017 0.00000 -0.00232 -0.00232 -1.85270 D9 -0.00101 0.00004 0.00000 0.00121 0.00121 0.00020 D10 -0.00903 0.00002 0.00000 -0.00056 -0.00056 -0.00958 D11 3.13091 -0.00003 0.00000 0.00051 0.00051 3.13141 D12 -2.68437 0.00006 0.00000 0.00117 0.00117 -2.68320 D13 0.45556 0.00000 0.00000 0.00223 0.00223 0.45780 D14 1.93808 0.00003 0.00000 0.00048 0.00048 1.93856 D15 -1.20517 -0.00002 0.00000 0.00154 0.00154 -1.20363 D16 -1.03547 -0.00002 0.00000 -0.00107 -0.00107 -1.03654 D17 3.13150 0.00002 0.00000 -0.00029 -0.00029 3.13120 D18 1.07159 0.00002 0.00000 0.00043 0.00043 1.07202 D19 1.19559 -0.00002 0.00000 0.00030 0.00030 1.19589 D20 -0.92062 0.00003 0.00000 0.00108 0.00108 -0.91955 D21 -2.98053 0.00003 0.00000 0.00180 0.00180 -2.97874 D22 -2.97755 -0.00007 0.00000 -0.00160 -0.00160 -2.97915 D23 1.18942 -0.00002 0.00000 -0.00083 -0.00083 1.18860 D24 -0.87048 -0.00002 0.00000 -0.00011 -0.00011 -0.87059 D25 0.00991 0.00004 0.00000 -0.00009 -0.00009 0.00982 D26 -3.12795 0.00000 0.00000 0.00082 0.00082 -3.12712 D27 2.67808 0.00000 0.00000 0.00244 0.00244 2.68052 D28 -0.45978 -0.00003 0.00000 0.00335 0.00335 -0.45643 D29 -1.93936 0.00004 0.00000 -0.00077 -0.00077 -1.94014 D30 1.20597 0.00001 0.00000 0.00014 0.00014 1.20610 D31 1.03712 -0.00002 0.00000 -0.00090 -0.00090 1.03622 D32 -3.12964 -0.00006 0.00000 -0.00145 -0.00144 -3.13108 D33 -1.07041 -0.00004 0.00000 -0.00129 -0.00128 -1.07169 D34 -1.19727 0.00007 0.00000 0.00150 0.00150 -1.19577 D35 0.91915 0.00002 0.00000 0.00096 0.00096 0.92011 D36 2.97838 0.00005 0.00000 0.00112 0.00112 2.97950 D37 2.97872 0.00001 0.00000 0.00055 0.00055 2.97927 D38 -1.18805 -0.00004 0.00000 0.00001 0.00001 -1.18803 D39 0.87118 -0.00001 0.00000 0.00017 0.00017 0.87136 D40 -0.01555 -0.00003 0.00000 -0.00026 -0.00026 -0.01582 D41 3.12309 0.00000 0.00000 -0.00098 -0.00098 3.12211 D42 0.01522 0.00001 0.00000 0.00051 0.00051 0.01573 D43 -3.12506 0.00005 0.00000 -0.00033 -0.00033 -3.12539 D44 1.19537 0.00012 0.00000 0.00070 0.00070 1.19606 D45 -1.77674 0.00010 0.00000 -0.00026 -0.00026 -1.77699 D46 2.94924 -0.00003 0.00000 0.00208 0.00208 2.95131 D47 -0.02287 -0.00005 0.00000 0.00113 0.00113 -0.02174 D48 -0.59735 -0.00007 0.00000 -0.00022 -0.00022 -0.59756 D49 2.71374 -0.00009 0.00000 -0.00117 -0.00117 2.71256 D50 -1.14976 -0.00006 0.00000 -0.00393 -0.00393 -1.15369 D51 3.02566 -0.00001 0.00000 -0.00409 -0.00409 3.02157 D52 1.01293 -0.00002 0.00000 -0.00414 -0.00414 1.00879 D53 0.57178 0.00002 0.00000 -0.00207 -0.00207 0.56972 D54 -1.53598 0.00008 0.00000 -0.00222 -0.00222 -1.53820 D55 2.73447 0.00006 0.00000 -0.00227 -0.00227 2.73219 D56 -2.95669 -0.00001 0.00000 -0.00435 -0.00435 -2.96104 D57 1.21873 0.00004 0.00000 -0.00450 -0.00450 1.21423 D58 -0.79400 0.00002 0.00000 -0.00455 -0.00456 -0.79856 D59 -1.19843 -0.00003 0.00000 0.00076 0.00076 -1.19767 D60 1.77339 -0.00002 0.00000 0.00080 0.00080 1.77419 D61 -2.95014 -0.00003 0.00000 -0.00062 -0.00062 -2.95076 D62 0.02167 -0.00002 0.00000 -0.00058 -0.00058 0.02109 D63 0.59962 0.00005 0.00000 -0.00016 -0.00016 0.59946 D64 -2.71175 0.00007 0.00000 -0.00012 -0.00012 -2.71187 D65 -3.02227 -0.00006 0.00000 -0.00326 -0.00327 -3.02554 D66 -1.00966 -0.00005 0.00000 -0.00272 -0.00272 -1.01238 D67 1.15283 -0.00002 0.00000 -0.00251 -0.00251 1.15033 D68 1.53441 -0.00008 0.00000 -0.00277 -0.00277 1.53164 D69 -2.73616 -0.00007 0.00000 -0.00222 -0.00222 -2.73838 D70 -0.57366 -0.00004 0.00000 -0.00201 -0.00201 -0.57568 D71 -1.21744 0.00000 0.00000 -0.00217 -0.00217 -1.21960 D72 0.79518 0.00002 0.00000 -0.00162 -0.00162 0.79356 D73 2.95767 0.00004 0.00000 -0.00141 -0.00141 2.95626 D74 -0.00124 0.00000 0.00000 0.00115 0.00115 -0.00008 D75 -2.97361 -0.00002 0.00000 0.00095 0.00095 -2.97266 D76 2.97146 0.00003 0.00000 0.00225 0.00225 2.97371 D77 -0.00091 0.00001 0.00000 0.00205 0.00205 0.00113 D78 0.00091 0.00001 0.00000 0.00292 0.00292 0.00383 D79 2.09010 -0.00003 0.00000 0.00338 0.00338 2.09348 D80 -2.16414 -0.00003 0.00000 0.00325 0.00325 -2.16089 D81 -2.08889 0.00004 0.00000 0.00399 0.00399 -2.08491 D82 0.00030 0.00001 0.00000 0.00445 0.00445 0.00475 D83 2.02925 0.00001 0.00000 0.00432 0.00432 2.03357 D84 2.16583 0.00004 0.00000 0.00304 0.00304 2.16887 D85 -2.02816 0.00001 0.00000 0.00350 0.00350 -2.02466 D86 0.00078 0.00001 0.00000 0.00337 0.00337 0.00415 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.009298 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-5.148576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409685 8.840081 -1.901222 2 6 0 -8.828082 10.184724 -1.968127 3 8 0 -9.299712 9.407260 0.209754 4 1 0 -9.167201 10.707566 -2.865591 5 1 0 -8.365197 8.138220 -2.737314 6 6 0 -9.394832 10.530521 -0.636168 7 6 0 -8.718166 8.356653 -0.528070 8 8 0 -9.901735 11.528578 -0.149587 9 8 0 -8.581352 7.297396 0.062743 10 6 0 -6.239174 8.839478 -1.805786 11 6 0 -7.048591 11.423357 -1.935001 12 6 0 -6.120730 9.504766 -3.024740 13 6 0 -6.537726 10.836251 -3.091482 14 1 0 -7.552195 12.402795 -1.980932 15 1 0 -6.093611 7.748326 -1.748656 16 6 0 -6.495303 11.039409 -0.605992 17 1 0 -5.615142 11.711792 -0.402493 18 1 0 -7.246400 11.249595 0.203411 19 6 0 -6.043528 9.587816 -0.532598 20 1 0 -4.944708 9.553814 -0.288470 21 1 0 -6.569709 9.063671 0.311186 22 1 0 -5.861073 8.956933 -3.942012 23 1 0 -6.611012 11.347915 -4.061908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409821 0.000000 3 O 2.360098 2.360095 0.000000 4 H 2.234131 1.092616 3.341572 0.000000 5 H 1.092537 2.234746 3.342004 2.694663 0.000000 6 C 2.329907 1.488253 1.409378 2.247997 3.346351 7 C 1.488090 2.329740 1.409381 3.345509 2.247901 8 O 3.538709 2.503151 2.234177 2.930918 4.533410 9 O 2.503299 3.538639 2.233647 4.532948 2.931557 10 C 2.172608 2.922068 3.708324 3.631292 2.424764 11 C 2.920108 2.168386 3.705694 2.422161 3.628951 12 C 2.635036 2.984716 4.536230 3.279184 2.643425 13 C 2.984232 2.632896 4.535277 2.642295 3.277874 14 H 3.665321 2.558885 4.101969 2.502931 4.406778 15 H 2.565034 3.668996 4.106886 4.410397 2.507900 16 C 3.190537 2.833330 3.345753 3.514961 4.056592 17 H 4.278129 3.886661 4.388823 4.437618 5.077855 18 H 3.404184 2.889851 2.758682 3.660880 4.424955 19 C 2.833891 3.189166 3.344610 4.056357 3.514576 20 H 3.887988 4.277837 4.385859 5.079582 4.438524 21 H 2.886218 3.398864 2.753408 4.420551 3.656992 22 H 3.267093 3.769196 5.409639 3.892799 2.896934 23 H 3.767363 3.263792 5.407620 2.894016 3.890227 6 7 8 9 10 6 C 0.000000 7 C 2.279312 0.000000 8 O 1.220586 3.406639 0.000000 9 O 3.406365 1.220575 4.437498 0.000000 10 C 3.766405 2.830385 4.836177 3.369750 0.000000 11 C 2.826477 3.764520 3.367374 4.833621 2.710772 12 C 4.180574 3.781296 5.163170 4.523240 1.393731 13 C 3.779562 4.180168 4.522236 5.162270 2.393585 14 H 2.951121 4.454387 3.104581 5.594718 3.801570 15 H 4.458284 2.957733 5.599030 3.110203 1.102299 16 C 2.944002 3.484878 3.471509 4.336066 2.518890 17 H 3.966871 4.571815 4.297955 5.338702 3.257121 18 H 2.416137 3.327202 2.693184 4.173938 3.295458 19 C 3.482909 2.944397 4.335783 3.470015 1.489730 20 H 4.569295 3.966055 5.337706 4.294177 2.118530 21 H 3.321212 2.412487 4.170189 2.688523 2.154318 22 H 5.088442 4.492029 6.109239 5.117817 2.172606 23 H 4.489264 5.086823 5.115443 6.107511 3.394202 11 12 13 14 15 11 C 0.000000 12 C 2.393627 0.000000 13 C 1.393960 1.396851 0.000000 14 H 1.102282 3.396646 2.171757 0.000000 15 H 3.801652 2.171222 3.396424 4.883186 0.000000 16 C 1.489903 2.888906 2.494140 2.205971 3.506888 17 H 2.118149 3.464501 2.974626 2.592515 4.213093 18 H 2.154560 3.838297 3.395496 2.488923 4.171135 19 C 2.519145 2.494720 2.889759 3.506830 2.205681 20 H 3.260764 2.978693 3.469759 4.216647 2.590736 21 H 3.292841 3.394783 3.836823 4.167594 2.489930 22 H 3.394339 1.099514 2.170967 4.310417 2.515077 23 H 2.172763 2.171012 1.099499 2.515762 4.309975 16 17 18 19 20 16 C 0.000000 17 H 1.126141 0.000000 18 H 1.124037 1.800486 0.000000 19 C 1.522040 2.170649 2.179477 0.000000 20 H 2.170750 2.262598 2.900932 1.126127 0.000000 21 H 2.179517 2.903977 2.290806 1.124085 1.800127 22 H 3.983464 4.491985 4.935581 3.472090 3.813708 23 H 3.471588 3.809919 4.313506 3.984472 4.498245 21 22 23 21 H 0.000000 22 H 4.313149 0.000000 23 H 4.933907 2.508701 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 0.291720 0.704635 -1.100741 2 6 0 0.291675 -0.705186 -1.099374 3 8 0 2.076841 0.000994 0.273411 4 1 0 -0.065639 -1.347861 -1.907523 5 1 0 -0.067306 1.346802 -1.908428 6 6 0 1.424758 -1.139184 -0.237595 7 6 0 1.424598 1.140126 -0.239727 8 8 0 1.886057 -2.218133 0.098416 9 8 0 1.884208 2.219365 0.097626 10 6 0 -1.372621 1.355141 0.134991 11 6 0 -1.368788 -1.355628 0.134193 12 6 0 -2.306716 0.697171 -0.663150 13 6 0 -2.304909 -0.699679 -0.663637 14 1 0 -1.209752 -2.441526 0.031437 15 1 0 -1.217363 2.441653 0.032765 16 6 0 -0.965246 -0.760907 1.439288 17 1 0 -1.692844 -1.130564 2.215272 18 1 0 0.045369 -1.145606 1.746080 19 6 0 -0.964610 0.761133 1.438822 20 1 0 -1.688154 1.132028 2.217976 21 1 0 0.047634 1.145193 1.741192 22 1 0 -2.916032 1.252520 -1.390647 23 1 0 -2.911921 -1.256177 -1.392159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200815 0.8812937 0.6757089 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6006768879 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504172389046E-01 A.U. after 13 cycles Convg = 0.4909D-08 -V/T = 0.9997 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 -0.000080532 -0.000232821 0.000005357 2 6 -0.000247632 0.000003265 -0.000128409 3 8 -0.000150971 0.000132148 0.000313699 4 1 0.000005415 0.000008906 -0.000026963 5 1 0.000030259 0.000055664 -0.000029660 6 6 -0.000242977 0.000208226 -0.000075812 7 6 0.000296894 -0.000247661 0.000011674 8 8 0.000095863 -0.000107958 0.000021007 9 8 -0.000090586 -0.000021942 -0.000057591 10 6 0.000250018 -0.000297090 0.000320733 11 6 0.000132531 0.000353653 0.000298113 12 6 0.000142186 0.000133827 -0.000331610 13 6 0.000097523 -0.000027564 -0.000339634 14 1 -0.000030871 0.000004931 0.000017972 15 1 -0.000172914 -0.000018870 0.000032330 16 6 -0.000045628 0.000000403 -0.000001247 17 1 0.000014944 -0.000032577 -0.000006845 18 1 0.000008773 0.000034365 -0.000003426 19 6 -0.000072997 0.000022168 0.000017120 20 1 0.000007509 0.000049818 -0.000064231 21 1 0.000053477 -0.000021729 0.000017455 22 1 -0.000013312 -0.000026295 0.000007275 23 1 0.000013027 0.000027133 0.000002695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353653 RMS 0.000141850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405791 RMS 0.000067743 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.07871 0.00047 0.00340 0.00709 0.00763 Eigenvalues --- 0.00934 0.01461 0.01477 0.01665 0.01897 Eigenvalues --- 0.02230 0.02602 0.02744 0.03050 0.03304 Eigenvalues --- 0.03474 0.03542 0.03661 0.03795 0.03844 Eigenvalues --- 0.04104 0.04375 0.04865 0.05408 0.06192 Eigenvalues --- 0.06636 0.07120 0.07347 0.07471 0.08435 Eigenvalues --- 0.08645 0.08924 0.09487 0.09866 0.10396 Eigenvalues --- 0.12244 0.12536 0.14531 0.16301 0.21453 Eigenvalues --- 0.26207 0.28771 0.29098 0.29454 0.31513 Eigenvalues --- 0.32245 0.32332 0.32666 0.33330 0.34655 Eigenvalues --- 0.35347 0.37317 0.37667 0.37780 0.37911 Eigenvalues --- 0.39701 0.39742 0.41879 0.49561 0.50841 Eigenvalues --- 0.60225 0.93164 0.948371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 D3 1 0.47234 0.46534 0.19224 0.18221 0.16142 R11 D7 D12 D4 A5 1 0.15751 -0.15259 -0.15122 -0.14785 -0.14000 RFO step: Lambda0=1.264159531D-07 Lambda=-5.16278705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507536 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66418 0.00026 0.00000 0.00141 0.00141 2.66558 R2 2.06460 -0.00002 0.00000 -0.00001 -0.00001 2.06459 R3 2.81208 0.00011 0.00000 0.00032 0.00032 2.81240 R4 4.10563 0.00010 0.00000 -0.00571 -0.00571 4.09992 R5 2.06474 -0.00002 0.00000 -0.00017 -0.00017 2.06457 R6 2.81239 0.00015 0.00000 -0.00096 -0.00096 2.81143 R7 4.09766 0.00023 0.00000 0.00569 0.00570 4.10335 R8 2.66334 0.00016 0.00000 0.00080 0.00080 2.66414 R9 2.66334 0.00031 0.00000 0.00181 0.00181 2.66515 R10 4.57722 0.00011 0.00000 -0.00466 -0.00466 4.57256 R11 4.58214 0.00002 0.00000 -0.00036 -0.00036 4.58178 R12 2.30657 -0.00012 0.00000 -0.00042 -0.00042 2.30615 R13 2.30655 -0.00002 0.00000 -0.00018 -0.00018 2.30638 R14 2.63377 0.00041 0.00000 0.00331 0.00331 2.63708 R15 2.08304 0.00000 0.00000 -0.00024 -0.00024 2.08281 R16 2.81518 0.00003 0.00000 0.00025 0.00025 2.81544 R17 2.63420 0.00036 0.00000 0.00245 0.00245 2.63665 R18 2.08301 0.00002 0.00000 -0.00028 -0.00028 2.08273 R19 2.81551 0.00001 0.00000 -0.00087 -0.00087 2.81464 R20 2.63967 0.00010 0.00000 -0.00047 -0.00047 2.63920 R21 2.07778 0.00000 0.00000 -0.00005 -0.00005 2.07773 R22 2.07775 0.00001 0.00000 -0.00006 -0.00006 2.07769 R23 2.12810 -0.00001 0.00000 0.00013 0.00013 2.12823 R24 2.12412 0.00000 0.00000 -0.00009 -0.00009 2.12403 R25 2.87624 0.00008 0.00000 0.00012 0.00012 2.87636 R26 2.12807 -0.00001 0.00000 -0.00007 -0.00007 2.12800 R27 2.12421 0.00000 0.00000 0.00007 0.00007 2.12429 A1 2.19998 -0.00001 0.00000 -0.00197 -0.00197 2.19800 A2 1.86723 0.00001 0.00000 0.00012 0.00012 1.86736 A3 1.87427 0.00001 0.00000 0.00028 0.00027 1.87454 A4 2.10123 0.00000 0.00000 0.00049 0.00049 2.10172 A5 1.56355 -0.00003 0.00000 0.00256 0.00256 1.56612 A6 1.73805 0.00002 0.00000 -0.00032 -0.00032 1.73773 A7 2.19875 0.00004 0.00000 0.00089 0.00088 2.19963 A8 1.86727 -0.00002 0.00000 0.00001 0.00001 1.86728 A9 1.87606 -0.00001 0.00000 0.00011 0.00010 1.87616 A10 2.10105 -0.00001 0.00000 0.00113 0.00113 2.10217 A11 1.56471 -0.00005 0.00000 -0.00523 -0.00522 1.55948 A12 1.73769 0.00005 0.00000 0.00179 0.00179 1.73948 A13 1.88361 -0.00004 0.00000 -0.00034 -0.00034 1.88327 A14 1.90318 0.00005 0.00000 0.00056 0.00056 1.90374 A15 2.35311 0.00004 0.00000 0.00123 0.00123 2.35434 A16 2.02689 -0.00009 0.00000 -0.00179 -0.00179 2.02510 A17 1.90334 0.00000 0.00000 -0.00036 -0.00036 1.90297 A18 2.35371 -0.00002 0.00000 -0.00003 -0.00003 2.35368 A19 2.02613 0.00002 0.00000 0.00039 0.00039 2.02652 A20 1.61716 0.00004 0.00000 0.00149 0.00149 1.61865 A21 1.70568 -0.00006 0.00000 0.00037 0.00037 1.70606 A22 1.74021 -0.00001 0.00000 -0.00044 -0.00045 1.73977 A23 2.10206 0.00001 0.00000 0.00040 0.00040 2.10246 A24 2.09039 -0.00005 0.00000 -0.00098 -0.00098 2.08940 A25 2.02152 0.00005 0.00000 0.00000 0.00001 2.02153 A26 1.61831 0.00003 0.00000 -0.00004 -0.00004 1.61827 A27 1.70317 0.00001 0.00000 -0.00020 -0.00020 1.70297 A28 1.74282 -0.00004 0.00000 0.00009 0.00009 1.74291 A29 2.10262 -0.00001 0.00000 0.00062 0.00062 2.10324 A30 2.08910 -0.00001 0.00000 -0.00150 -0.00150 2.08760 A31 2.02174 0.00002 0.00000 0.00093 0.00093 2.02267 A32 2.06170 -0.00001 0.00000 0.00029 0.00029 2.06199 A33 2.10815 -0.00002 0.00000 -0.00137 -0.00137 2.10678 A34 2.10084 0.00003 0.00000 0.00104 0.00104 2.10188 A35 2.06149 -0.00004 0.00000 -0.00001 -0.00001 2.06148 A36 2.10809 0.00000 0.00000 -0.00051 -0.00051 2.10759 A37 2.10094 0.00004 0.00000 0.00093 0.00093 2.10187 A38 1.87294 -0.00002 0.00000 -0.00083 -0.00083 1.87211 A39 1.92409 -0.00001 0.00000 0.00001 0.00001 1.92410 A40 1.98124 0.00005 0.00000 0.00022 0.00021 1.98145 A41 1.85510 0.00001 0.00000 0.00090 0.00090 1.85600 A42 1.90576 -0.00002 0.00000 -0.00099 -0.00099 1.90477 A43 1.91979 -0.00001 0.00000 0.00068 0.00069 1.92048 A44 1.98110 0.00005 0.00000 0.00093 0.00092 1.98202 A45 1.87366 -0.00002 0.00000 0.00036 0.00037 1.87402 A46 1.92391 -0.00001 0.00000 -0.00033 -0.00032 1.92359 A47 1.90591 -0.00002 0.00000 -0.00019 -0.00019 1.90572 A48 1.91980 -0.00001 0.00000 -0.00041 -0.00041 1.91938 A49 1.85453 0.00001 0.00000 -0.00043 -0.00044 1.85409 D1 0.00260 -0.00002 0.00000 -0.00461 -0.00461 -0.00201 D2 2.63937 -0.00001 0.00000 -0.00025 -0.00025 2.63912 D3 -1.79091 0.00004 0.00000 0.00181 0.00181 -1.78910 D4 -2.63691 -0.00003 0.00000 -0.00214 -0.00214 -2.63905 D5 -0.00014 -0.00002 0.00000 0.00222 0.00222 0.00208 D6 1.85276 0.00003 0.00000 0.00429 0.00429 1.85704 D7 1.79371 -0.00005 0.00000 -0.00194 -0.00194 1.79177 D8 -1.85270 -0.00004 0.00000 0.00242 0.00242 -1.85028 D9 0.00020 0.00000 0.00000 0.00448 0.00448 0.00468 D10 -0.00958 0.00002 0.00000 -0.00198 -0.00198 -0.01156 D11 3.13141 -0.00005 0.00000 -0.00452 -0.00452 3.12690 D12 -2.68320 0.00001 0.00000 0.00117 0.00117 -2.68203 D13 0.45780 -0.00006 0.00000 -0.00137 -0.00137 0.45643 D14 1.93856 0.00004 0.00000 -0.00177 -0.00178 1.93678 D15 -1.20363 -0.00003 0.00000 -0.00431 -0.00431 -1.20794 D16 -1.03654 0.00000 0.00000 -0.00306 -0.00306 -1.03960 D17 3.13120 -0.00001 0.00000 -0.00380 -0.00380 3.12740 D18 1.07202 -0.00005 0.00000 -0.00380 -0.00380 1.06821 D19 1.19589 -0.00002 0.00000 -0.00411 -0.00411 1.19178 D20 -0.91955 -0.00003 0.00000 -0.00485 -0.00485 -0.92440 D21 -2.97874 -0.00007 0.00000 -0.00485 -0.00485 -2.98359 D22 -2.97915 -0.00002 0.00000 -0.00315 -0.00315 -2.98230 D23 1.18860 -0.00004 0.00000 -0.00389 -0.00389 1.18471 D24 -0.87059 -0.00007 0.00000 -0.00388 -0.00389 -0.87448 D25 0.00982 0.00001 0.00000 -0.00177 -0.00177 0.00806 D26 -3.12712 -0.00003 0.00000 -0.00281 -0.00281 -3.12994 D27 2.68052 0.00004 0.00000 0.00224 0.00224 2.68276 D28 -0.45643 -0.00001 0.00000 0.00119 0.00119 -0.45524 D29 -1.94014 0.00001 0.00000 -0.00260 -0.00259 -1.94273 D30 1.20610 -0.00003 0.00000 -0.00365 -0.00364 1.20246 D31 1.03622 0.00003 0.00000 -0.00403 -0.00403 1.03219 D32 -3.13108 0.00002 0.00000 -0.00344 -0.00343 -3.13451 D33 -1.07169 0.00004 0.00000 -0.00250 -0.00249 -1.07418 D34 -1.19577 0.00001 0.00000 -0.00295 -0.00295 -1.19872 D35 0.92011 0.00001 0.00000 -0.00235 -0.00235 0.91776 D36 2.97950 0.00002 0.00000 -0.00142 -0.00141 2.97809 D37 2.97927 0.00002 0.00000 -0.00326 -0.00326 2.97601 D38 -1.18803 0.00002 0.00000 -0.00266 -0.00266 -1.19069 D39 0.87136 0.00003 0.00000 -0.00173 -0.00172 0.86963 D40 -0.01582 0.00000 0.00000 0.00052 0.00052 -0.01530 D41 3.12211 0.00003 0.00000 0.00135 0.00135 3.12346 D42 0.01573 -0.00001 0.00000 0.00086 0.00086 0.01659 D43 -3.12539 0.00004 0.00000 0.00287 0.00286 -3.12253 D44 1.19606 0.00000 0.00000 -0.00059 -0.00059 1.19547 D45 -1.77699 0.00002 0.00000 -0.00040 -0.00041 -1.77740 D46 2.95131 -0.00004 0.00000 0.00081 0.00081 2.95213 D47 -0.02174 -0.00003 0.00000 0.00100 0.00100 -0.02074 D48 -0.59756 0.00000 0.00000 -0.00079 -0.00079 -0.59835 D49 2.71256 0.00002 0.00000 -0.00060 -0.00060 2.71196 D50 -1.15369 -0.00001 0.00000 -0.00690 -0.00690 -1.16059 D51 3.02157 0.00001 0.00000 -0.00749 -0.00749 3.01408 D52 1.00879 0.00001 0.00000 -0.00701 -0.00701 1.00178 D53 0.56972 0.00002 0.00000 -0.00567 -0.00567 0.56405 D54 -1.53820 0.00003 0.00000 -0.00626 -0.00626 -1.54446 D55 2.73219 0.00003 0.00000 -0.00578 -0.00578 2.72642 D56 -2.96104 0.00005 0.00000 -0.00709 -0.00709 -2.96813 D57 1.21423 0.00007 0.00000 -0.00769 -0.00768 1.20654 D58 -0.79856 0.00007 0.00000 -0.00720 -0.00720 -0.80576 D59 -1.19767 0.00003 0.00000 0.00079 0.00079 -1.19688 D60 1.77419 0.00003 0.00000 0.00367 0.00366 1.77785 D61 -2.95076 -0.00001 0.00000 0.00096 0.00096 -2.94981 D62 0.02109 0.00000 0.00000 0.00383 0.00383 0.02492 D63 0.59946 0.00000 0.00000 0.00060 0.00059 0.60005 D64 -2.71187 0.00000 0.00000 0.00347 0.00347 -2.70840 D65 -3.02554 -0.00002 0.00000 -0.00928 -0.00928 -3.03482 D66 -1.01238 -0.00003 0.00000 -0.00867 -0.00867 -1.02105 D67 1.15033 -0.00002 0.00000 -0.00760 -0.00760 1.14272 D68 1.53164 -0.00003 0.00000 -0.00889 -0.00889 1.52276 D69 -2.73838 -0.00004 0.00000 -0.00828 -0.00828 -2.74666 D70 -0.57568 -0.00002 0.00000 -0.00721 -0.00721 -0.58288 D71 -1.21960 -0.00002 0.00000 -0.00920 -0.00920 -1.22880 D72 0.79356 -0.00003 0.00000 -0.00859 -0.00859 0.78497 D73 2.95626 -0.00001 0.00000 -0.00752 -0.00752 2.94875 D74 -0.00008 0.00001 0.00000 0.00352 0.00352 0.00344 D75 -2.97266 0.00001 0.00000 0.00080 0.00080 -2.97186 D76 2.97371 -0.00001 0.00000 0.00309 0.00309 2.97680 D77 0.00113 -0.00001 0.00000 0.00037 0.00037 0.00150 D78 0.00383 -0.00001 0.00000 0.00883 0.00883 0.01266 D79 2.09348 -0.00002 0.00000 0.00976 0.00977 2.10325 D80 -2.16089 -0.00002 0.00000 0.00890 0.00890 -2.15199 D81 -2.08491 0.00000 0.00000 0.01043 0.01044 -2.07447 D82 0.00475 -0.00002 0.00000 0.01137 0.01137 0.01612 D83 2.03357 -0.00002 0.00000 0.01050 0.01050 2.04407 D84 2.16887 0.00000 0.00000 0.00953 0.00954 2.17840 D85 -2.02466 -0.00001 0.00000 0.01047 0.01047 -2.01419 D86 0.00415 -0.00001 0.00000 0.00960 0.00960 0.01375 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.024202 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-2.525268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.408832 8.838709 -1.901705 2 6 0 -8.828978 10.183729 -1.965671 3 8 0 -9.299325 9.401049 0.211043 4 1 0 -9.166257 10.709696 -2.861893 5 1 0 -8.365564 8.139899 -2.740406 6 6 0 -9.394260 10.526384 -0.632845 7 6 0 -8.717918 8.351289 -0.529919 8 8 0 -9.899529 11.522849 -0.141880 9 8 0 -8.583858 7.289619 0.056987 10 6 0 -6.241446 8.839852 -1.804064 11 6 0 -7.048260 11.425979 -1.936719 12 6 0 -6.119987 9.505409 -3.024575 13 6 0 -6.537412 10.836388 -3.093503 14 1 0 -7.553069 12.404584 -1.983593 15 1 0 -6.094734 7.749061 -1.745412 16 6 0 -6.492273 11.043921 -0.608806 17 1 0 -5.606531 11.711285 -0.412761 18 1 0 -7.238600 11.262402 0.202744 19 6 0 -6.048375 9.590041 -0.531415 20 1 0 -4.951152 9.550856 -0.281131 21 1 0 -6.581509 9.070102 0.310658 22 1 0 -5.857675 8.955952 -3.940088 23 1 0 -6.609319 11.347860 -4.064100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410565 0.000000 3 O 2.360702 2.360487 0.000000 4 H 2.235228 1.092525 3.342634 0.000000 5 H 1.092532 2.234325 3.342673 2.694387 0.000000 6 C 2.330090 1.487743 1.409801 2.248164 3.345943 7 C 1.488257 2.330570 1.410339 3.346818 2.248353 8 O 3.538894 2.503105 2.233122 2.932128 4.533181 9 O 2.503356 3.539365 2.234673 4.533870 2.931900 10 C 2.169585 2.920179 3.704892 3.629028 2.424572 11 C 2.923414 2.171400 3.712211 2.419694 3.630361 12 C 2.635174 2.986642 4.537434 3.279716 2.643480 13 C 2.985519 2.636142 4.539647 2.642068 3.276869 14 H 3.668039 2.561340 4.109387 2.499287 4.406864 15 H 2.562578 3.667726 4.101973 4.409778 2.509868 16 C 3.194957 2.835702 3.354210 3.512591 4.060330 17 H 4.280367 3.889617 4.400346 4.435435 5.077893 18 H 3.416495 2.897389 2.776921 3.662423 4.436463 19 C 2.830893 3.184543 3.340006 4.050425 3.514530 20 H 3.884452 4.275013 4.378503 5.076451 4.438135 21 H 2.878751 3.387175 2.739703 4.408432 3.654740 22 H 3.267592 3.772851 5.410634 3.896773 2.897359 23 H 3.769620 3.268867 5.413230 2.896634 3.889418 6 7 8 9 10 6 C 0.000000 7 C 2.280147 0.000000 8 O 1.220363 3.406695 0.000000 9 O 3.407237 1.220481 4.437428 0.000000 10 C 3.762497 2.827553 4.831449 3.369514 0.000000 11 C 2.830737 3.771015 3.370543 4.841734 2.712305 12 C 4.181343 3.782136 5.163810 4.525087 1.395481 13 C 3.783190 4.183574 4.526272 5.166537 2.395080 14 H 2.956712 4.460857 3.110505 5.602621 3.802618 15 H 4.454009 2.953167 5.593679 3.107324 1.102174 16 C 2.947873 3.494280 3.472288 4.348884 2.519817 17 H 3.974836 4.580833 4.305660 5.351287 3.253302 18 H 2.426273 3.346604 2.695763 4.196900 3.300052 19 C 3.475913 2.942953 4.326531 3.473735 1.489864 20 H 4.562517 3.960983 5.328656 4.292327 2.118893 21 H 3.304924 2.405724 4.150905 2.691444 2.154230 22 H 5.090339 4.491755 6.111622 5.117162 2.173329 23 H 4.494911 5.090782 5.122491 6.111586 3.396056 11 12 13 14 15 11 C 0.000000 12 C 2.394517 0.000000 13 C 1.395254 1.396603 0.000000 14 H 1.102133 3.397438 2.173177 0.000000 15 H 3.803358 2.172937 3.397779 4.884400 0.000000 16 C 1.489443 2.888175 2.493758 2.206067 3.507992 17 H 2.117175 3.457036 2.969573 2.595609 4.208743 18 H 2.154133 3.841082 3.396822 2.486673 4.176997 19 C 2.518991 2.495624 2.890819 3.506363 2.205707 20 H 3.264187 2.982403 3.475378 4.220440 2.588120 21 H 3.289181 3.395037 3.835365 4.162486 2.491891 22 H 3.395882 1.099489 2.171356 4.312227 2.515827 23 H 2.173597 2.171332 1.099468 2.517109 4.311898 16 17 18 19 20 16 C 0.000000 17 H 1.126209 0.000000 18 H 1.123990 1.801108 0.000000 19 C 1.522104 2.170018 2.180004 0.000000 20 H 2.170637 2.261482 2.897575 1.126088 0.000000 21 H 2.179298 2.906848 2.291199 1.124124 1.799834 22 H 3.982433 4.482965 4.938596 3.472389 3.816237 23 H 3.470609 3.803937 4.313844 3.985529 4.504396 21 22 23 21 H 0.000000 22 H 4.313445 0.000000 23 H 4.932287 2.510293 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 -0.294852 -0.707642 -1.097764 2 6 0 -0.289308 0.702909 -1.100845 3 8 0 -2.078048 0.008010 0.273719 4 1 0 0.073231 1.342354 -1.909107 5 1 0 0.061443 -1.352004 -1.904905 6 6 0 -1.419721 1.143901 -0.239990 7 6 0 -1.430838 -1.136216 -0.237085 8 8 0 -1.876064 2.224835 0.095601 9 8 0 -1.897380 -2.212541 0.099721 10 6 0 1.362329 -1.360363 0.141110 11 6 0 1.379306 1.351857 0.127801 12 6 0 2.303618 -0.712003 -0.659498 13 6 0 2.311000 0.684554 -0.668056 14 1 0 1.226189 2.437851 0.018847 15 1 0 1.200655 -2.446410 0.045456 16 6 0 0.975501 0.766170 1.436370 17 1 0 1.712916 1.128598 2.206573 18 1 0 -0.028356 1.164624 1.747590 19 6 0 0.956701 -0.755811 1.440986 20 1 0 1.672141 -1.132443 2.224803 21 1 0 -0.061380 -1.126327 1.740792 22 1 0 2.910250 -1.276512 -1.382134 23 1 0 2.922421 1.233698 -1.398422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200493 0.8804886 0.6750973 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5190161017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504102177401E-01 A.U. after 19 cycles Convg = 0.5123D-08 -V/T = 0.9997 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 0.000065878 0.000299545 0.000001284 2 6 0.000518108 -0.000092172 -0.000041963 3 8 0.000353770 -0.000500197 -0.000464878 4 1 -0.000185913 -0.000135364 -0.000028051 5 1 0.000007621 -0.000046680 -0.000005370 6 6 0.000038349 -0.000456829 0.000213359 7 6 -0.000352100 0.000522274 0.000128101 8 8 -0.000152380 0.000485760 0.000083767 9 8 -0.000014402 0.000048264 0.000027079 10 6 -0.000064983 0.000832719 -0.000753080 11 6 0.000174272 -0.000633307 -0.000785937 12 6 -0.000140565 -0.000356089 0.000856577 13 6 -0.000146885 0.000177648 0.000689481 14 1 -0.000010491 0.000007328 -0.000044737 15 1 -0.000147858 -0.000030173 -0.000049412 16 6 0.000055156 -0.000082443 0.000058449 17 1 -0.000028247 0.000033985 0.000091008 18 1 -0.000037628 -0.000051069 -0.000016135 19 6 -0.000024820 -0.000064988 0.000061988 20 1 0.000033611 0.000068233 -0.000089620 21 1 0.000111331 -0.000024501 0.000051775 22 1 -0.000020254 0.000038364 0.000002413 23 1 -0.000031570 -0.000040306 0.000013902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856577 RMS 0.000289408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000971848 RMS 0.000137530 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.07838 0.00017 0.00370 0.00777 0.00794 Eigenvalues --- 0.00933 0.01423 0.01492 0.01688 0.01892 Eigenvalues --- 0.02157 0.02595 0.02717 0.03045 0.03308 Eigenvalues --- 0.03477 0.03545 0.03664 0.03801 0.03845 Eigenvalues --- 0.04116 0.04370 0.04871 0.05378 0.06198 Eigenvalues --- 0.06652 0.07124 0.07352 0.07471 0.08423 Eigenvalues --- 0.08664 0.08929 0.09500 0.09883 0.10403 Eigenvalues --- 0.12262 0.12573 0.14547 0.16304 0.21513 Eigenvalues --- 0.26320 0.28981 0.29196 0.29533 0.31575 Eigenvalues --- 0.32245 0.32333 0.32697 0.33347 0.34763 Eigenvalues --- 0.35456 0.37320 0.37684 0.37808 0.37905 Eigenvalues --- 0.39741 0.39786 0.41994 0.49783 0.50995 Eigenvalues --- 0.60346 0.93192 0.948921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 D3 1 0.46872 0.46620 0.19388 0.18086 0.16040 R11 D12 D7 D4 D28 1 0.15607 -0.15392 -0.15341 -0.14980 0.14357 RFO step: Lambda0=3.572074858D-10 Lambda=-3.39480115D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.02922210 RMS(Int)= 0.00044824 Iteration 2 RMS(Cart)= 0.00055736 RMS(Int)= 0.00009561 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66558 -0.00047 0.00000 0.00166 0.00164 2.66722 R2 2.06459 0.00005 0.00000 -0.00001 -0.00003 2.06455 R3 2.81240 -0.00013 0.00000 0.00010 0.00010 2.81250 R4 4.09992 -0.00013 0.00000 0.00775 0.00769 4.10761 R5 2.06457 0.00002 0.00000 -0.00024 -0.00025 2.06432 R6 2.81143 0.00011 0.00000 -0.00202 -0.00202 2.80941 R7 4.10335 -0.00020 0.00000 -0.00017 -0.00021 4.10314 R8 2.66414 -0.00008 0.00000 -0.00019 -0.00020 2.66393 R9 2.66515 -0.00061 0.00000 0.00320 0.00319 2.66834 R10 4.57256 -0.00002 0.00000 0.02919 0.02922 4.60178 R11 4.58178 -0.00003 0.00000 -0.00135 -0.00130 4.58048 R12 2.30615 0.00049 0.00000 -0.00099 -0.00099 2.30516 R13 2.30638 -0.00003 0.00000 0.00002 0.00002 2.30640 R14 2.63708 -0.00097 0.00000 0.00492 0.00493 2.64201 R15 2.08281 0.00001 0.00000 -0.00093 -0.00093 2.08187 R16 2.81544 -0.00007 0.00000 -0.00051 -0.00051 2.81492 R17 2.63665 -0.00083 0.00000 0.00422 0.00424 2.64089 R18 2.08273 0.00001 0.00000 -0.00022 -0.00022 2.08251 R19 2.81464 0.00008 0.00000 -0.00138 -0.00137 2.81327 R20 2.63920 -0.00019 0.00000 0.00035 0.00038 2.63958 R21 2.07773 -0.00003 0.00000 -0.00019 -0.00019 2.07754 R22 2.07769 -0.00003 0.00000 0.00025 0.00025 2.07794 R23 2.12823 0.00001 0.00000 -0.00037 -0.00037 2.12785 R24 2.12403 0.00000 0.00000 0.00061 0.00061 2.12465 R25 2.87636 -0.00020 0.00000 0.00027 0.00028 2.87664 R26 2.12800 0.00001 0.00000 0.00042 0.00042 2.12842 R27 2.12429 0.00000 0.00000 -0.00028 -0.00028 2.12401 A1 2.19800 -0.00002 0.00000 0.00038 0.00046 2.19846 A2 1.86736 -0.00001 0.00000 0.00020 0.00018 1.86754 A3 1.87454 -0.00003 0.00000 0.00453 0.00431 1.87884 A4 2.10172 0.00001 0.00000 0.00001 -0.00003 2.10170 A5 1.56612 0.00003 0.00000 -0.00447 -0.00440 1.56171 A6 1.73773 0.00002 0.00000 -0.00093 -0.00083 1.73690 A7 2.19963 -0.00007 0.00000 0.00146 0.00151 2.20115 A8 1.86728 0.00002 0.00000 -0.00012 -0.00018 1.86710 A9 1.87616 -0.00003 0.00000 -0.00406 -0.00433 1.87183 A10 2.10217 0.00002 0.00000 -0.00135 -0.00133 2.10085 A11 1.55948 0.00008 0.00000 0.01590 0.01599 1.57547 A12 1.73948 0.00001 0.00000 -0.01444 -0.01435 1.72513 A13 1.88327 0.00008 0.00000 -0.00075 -0.00078 1.88249 A14 1.90374 -0.00018 0.00000 0.00129 0.00129 1.90503 A15 2.35434 -0.00008 0.00000 0.00149 0.00149 2.35584 A16 2.02510 0.00026 0.00000 -0.00279 -0.00279 2.02231 A17 1.90297 0.00009 0.00000 -0.00070 -0.00070 1.90227 A18 2.35368 0.00001 0.00000 0.00010 0.00010 2.35378 A19 2.02652 -0.00010 0.00000 0.00060 0.00060 2.02713 A20 1.61865 -0.00007 0.00000 -0.00067 -0.00061 1.61804 A21 1.70606 -0.00006 0.00000 -0.00286 -0.00280 1.70325 A22 1.73977 0.00013 0.00000 0.00743 0.00728 1.74705 A23 2.10246 -0.00002 0.00000 0.00384 0.00385 2.10631 A24 2.08940 0.00008 0.00000 -0.00683 -0.00695 2.08245 A25 2.02153 -0.00006 0.00000 0.00149 0.00160 2.02313 A26 1.61827 -0.00004 0.00000 -0.00601 -0.00597 1.61230 A27 1.70297 -0.00005 0.00000 0.00210 0.00215 1.70512 A28 1.74291 0.00010 0.00000 -0.00236 -0.00246 1.74045 A29 2.10324 0.00001 0.00000 -0.00248 -0.00245 2.10079 A30 2.08760 0.00001 0.00000 0.00527 0.00512 2.09272 A31 2.02267 -0.00002 0.00000 -0.00029 -0.00017 2.02250 A32 2.06199 0.00008 0.00000 -0.00199 -0.00212 2.05987 A33 2.10678 0.00000 0.00000 0.00044 0.00050 2.10728 A34 2.10188 -0.00008 0.00000 0.00141 0.00147 2.10335 A35 2.06148 0.00003 0.00000 0.00229 0.00217 2.06365 A36 2.10759 0.00000 0.00000 -0.00206 -0.00201 2.10558 A37 2.10187 -0.00003 0.00000 -0.00087 -0.00081 2.10106 A38 1.87211 0.00004 0.00000 0.00418 0.00430 1.87642 A39 1.92410 0.00005 0.00000 -0.00086 -0.00068 1.92342 A40 1.98145 -0.00010 0.00000 0.00100 0.00049 1.98193 A41 1.85600 -0.00003 0.00000 -0.00408 -0.00415 1.85184 A42 1.90477 0.00002 0.00000 0.00164 0.00181 1.90658 A43 1.92048 0.00002 0.00000 -0.00203 -0.00190 1.91858 A44 1.98202 -0.00012 0.00000 0.00162 0.00109 1.98311 A45 1.87402 0.00004 0.00000 -0.00462 -0.00445 1.86958 A46 1.92359 0.00004 0.00000 0.00075 0.00090 1.92449 A47 1.90572 0.00002 0.00000 -0.00142 -0.00126 1.90446 A48 1.91938 0.00005 0.00000 0.00038 0.00053 1.91992 A49 1.85409 -0.00002 0.00000 0.00327 0.00319 1.85728 D1 -0.00201 0.00004 0.00000 -0.01176 -0.01176 -0.01377 D2 2.63912 -0.00001 0.00000 -0.01228 -0.01225 2.62687 D3 -1.78910 0.00000 0.00000 -0.03026 -0.03021 -1.81931 D4 -2.63905 0.00007 0.00000 -0.01294 -0.01297 -2.65203 D5 0.00208 0.00002 0.00000 -0.01346 -0.01346 -0.01138 D6 1.85704 0.00003 0.00000 -0.03143 -0.03142 1.82562 D7 1.79177 0.00006 0.00000 -0.01382 -0.01388 1.77789 D8 -1.85028 0.00001 0.00000 -0.01434 -0.01437 -1.86465 D9 0.00468 0.00001 0.00000 -0.03232 -0.03233 -0.02765 D10 -0.01156 -0.00003 0.00000 0.00792 0.00795 -0.00361 D11 3.12690 0.00000 0.00000 0.00791 0.00798 3.13487 D12 -2.68203 0.00000 0.00000 0.00670 0.00666 -2.67537 D13 0.45643 0.00004 0.00000 0.00669 0.00668 0.46311 D14 1.93678 -0.00006 0.00000 0.01254 0.01237 1.94915 D15 -1.20794 -0.00002 0.00000 0.01253 0.01239 -1.19555 D16 -1.03960 0.00001 0.00000 0.02561 0.02559 -1.01401 D17 3.12740 0.00005 0.00000 0.02222 0.02217 -3.13362 D18 1.06821 0.00010 0.00000 0.01961 0.01946 1.08768 D19 1.19178 -0.00001 0.00000 0.02534 0.02536 1.21715 D20 -0.92440 0.00004 0.00000 0.02195 0.02194 -0.90246 D21 -2.98359 0.00008 0.00000 0.01934 0.01923 -2.96435 D22 -2.98230 0.00001 0.00000 0.02440 0.02442 -2.95788 D23 1.18471 0.00006 0.00000 0.02101 0.02099 1.20570 D24 -0.87448 0.00010 0.00000 0.01840 0.01829 -0.85619 D25 0.00806 -0.00001 0.00000 0.01485 0.01482 0.02288 D26 -3.12994 -0.00001 0.00000 0.01740 0.01734 -3.11260 D27 2.68276 -0.00009 0.00000 0.01531 0.01532 2.69808 D28 -0.45524 -0.00009 0.00000 0.01785 0.01783 -0.43740 D29 -1.94273 0.00001 0.00000 0.02505 0.02522 -1.91751 D30 1.20246 0.00002 0.00000 0.02759 0.02773 1.23019 D31 1.03219 -0.00005 0.00000 0.02791 0.02790 1.06009 D32 -3.13451 -0.00006 0.00000 0.02456 0.02459 -3.10992 D33 -1.07418 -0.00007 0.00000 0.02425 0.02439 -1.04980 D34 -1.19872 0.00000 0.00000 0.02107 0.02101 -1.17771 D35 0.91776 0.00000 0.00000 0.01773 0.01770 0.93546 D36 2.97809 -0.00002 0.00000 0.01742 0.01749 2.99558 D37 2.97601 -0.00004 0.00000 0.02068 0.02070 2.99671 D38 -1.19069 -0.00004 0.00000 0.01734 0.01739 -1.17330 D39 0.86963 -0.00006 0.00000 0.01703 0.01718 0.88682 D40 -0.01530 -0.00001 0.00000 -0.00985 -0.00979 -0.02509 D41 3.12346 -0.00002 0.00000 -0.01184 -0.01176 3.11170 D42 0.01659 0.00003 0.00000 0.00141 0.00134 0.01793 D43 -3.12253 0.00000 0.00000 0.00142 0.00132 -3.12121 D44 1.19547 0.00007 0.00000 0.00269 0.00260 1.19807 D45 -1.77740 0.00007 0.00000 0.00352 0.00343 -1.77397 D46 2.95213 -0.00005 0.00000 -0.00046 -0.00045 2.95168 D47 -0.02074 -0.00005 0.00000 0.00037 0.00038 -0.02036 D48 -0.59835 -0.00006 0.00000 -0.00435 -0.00426 -0.60262 D49 2.71196 -0.00005 0.00000 -0.00352 -0.00343 2.70853 D50 -1.16059 0.00001 0.00000 0.04142 0.04150 -1.11909 D51 3.01408 0.00004 0.00000 0.04540 0.04549 3.05957 D52 1.00178 0.00002 0.00000 0.04369 0.04370 1.04548 D53 0.56405 0.00003 0.00000 0.04333 0.04331 0.60736 D54 -1.54446 0.00006 0.00000 0.04731 0.04730 -1.49717 D55 2.72642 0.00004 0.00000 0.04561 0.04551 2.77193 D56 -2.96813 0.00003 0.00000 0.04027 0.04031 -2.92782 D57 1.20654 0.00006 0.00000 0.04425 0.04430 1.25084 D58 -0.80576 0.00005 0.00000 0.04255 0.04251 -0.76325 D59 -1.19688 -0.00003 0.00000 -0.00087 -0.00079 -1.19767 D60 1.77785 -0.00008 0.00000 -0.00525 -0.00516 1.77269 D61 -2.94981 0.00005 0.00000 0.00072 0.00068 -2.94913 D62 0.02492 0.00000 0.00000 -0.00366 -0.00369 0.02123 D63 0.60005 0.00006 0.00000 -0.00624 -0.00632 0.59373 D64 -2.70840 0.00001 0.00000 -0.01062 -0.01069 -2.71910 D65 -3.03482 0.00003 0.00000 0.04306 0.04297 -2.99185 D66 -1.02105 0.00005 0.00000 0.04010 0.04008 -0.98097 D67 1.14272 0.00004 0.00000 0.03751 0.03741 1.18013 D68 1.52276 0.00002 0.00000 0.05019 0.05017 1.57293 D69 -2.74666 0.00003 0.00000 0.04722 0.04728 -2.69938 D70 -0.58288 0.00002 0.00000 0.04463 0.04461 -0.53827 D71 -1.22880 0.00002 0.00000 0.04411 0.04406 -1.18474 D72 0.78497 0.00003 0.00000 0.04115 0.04117 0.82614 D73 2.94875 0.00003 0.00000 0.03856 0.03850 2.98725 D74 0.00344 -0.00004 0.00000 -0.01274 -0.01273 -0.00929 D75 -2.97186 0.00000 0.00000 -0.00825 -0.00825 -2.98011 D76 2.97680 -0.00004 0.00000 -0.01366 -0.01366 2.96314 D77 0.00150 0.00000 0.00000 -0.00918 -0.00918 -0.00768 D78 0.01266 -0.00003 0.00000 -0.05888 -0.05891 -0.04625 D79 2.10325 -0.00005 0.00000 -0.06469 -0.06473 2.03852 D80 -2.15199 -0.00004 0.00000 -0.06135 -0.06131 -2.21330 D81 -2.07447 -0.00002 0.00000 -0.06596 -0.06596 -2.14042 D82 0.01612 -0.00005 0.00000 -0.07177 -0.07178 -0.05566 D83 2.04407 -0.00003 0.00000 -0.06843 -0.06836 1.97571 D84 2.17840 -0.00002 0.00000 -0.06084 -0.06091 2.11749 D85 -2.01419 -0.00004 0.00000 -0.06665 -0.06673 -2.08093 D86 0.01375 -0.00003 0.00000 -0.06331 -0.06331 -0.04956 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.133862 0.001800 NO RMS Displacement 0.029219 0.001200 NO Predicted change in Energy=-1.825553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.411337 8.839582 -1.894933 2 6 0 -8.830914 10.184402 -1.981826 3 8 0 -9.298088 9.441155 0.209469 4 1 0 -9.162816 10.698148 -2.886937 5 1 0 -8.372846 8.124891 -2.720356 6 6 0 -9.404275 10.546592 -0.658844 7 6 0 -8.712068 8.378348 -0.512220 8 8 0 -9.925905 11.544209 -0.189093 9 8 0 -8.568931 7.329836 0.095841 10 6 0 -6.239274 8.830905 -1.812264 11 6 0 -7.046862 11.420566 -1.922134 12 6 0 -6.124093 9.505148 -3.031604 13 6 0 -6.534564 10.839207 -3.085138 14 1 0 -7.546029 12.402187 -1.963275 15 1 0 -6.100091 7.739396 -1.758089 16 6 0 -6.508295 11.020612 -0.593123 17 1 0 -5.650181 11.709376 -0.354073 18 1 0 -7.279413 11.193996 0.206502 19 6 0 -6.023249 9.578603 -0.542160 20 1 0 -4.916016 9.568932 -0.335960 21 1 0 -6.510672 9.039064 0.314950 22 1 0 -5.874036 8.960643 -3.953360 23 1 0 -6.604908 11.361116 -4.050427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 O 2.361509 2.360602 0.000000 4 H 2.236752 1.092392 3.344557 0.000000 5 H 1.092515 2.235361 3.342529 2.696934 0.000000 6 C 2.329748 1.486676 1.409693 2.246257 3.343399 7 C 1.488311 2.331458 1.412024 3.350212 2.248372 8 O 3.538193 2.502392 2.230660 2.928563 4.528909 9 O 2.503467 3.540322 2.236571 4.538192 2.932836 10 C 2.173653 2.928704 3.717009 3.631614 2.423885 11 C 2.919590 2.171291 3.678290 2.435157 3.640997 12 C 2.639410 2.981661 4.536837 3.267723 2.656854 13 C 2.989543 2.630454 4.521731 2.639486 3.298463 14 H 3.666822 2.563171 4.069182 2.524064 4.421771 15 H 2.563395 3.672262 4.122433 4.405542 2.497996 16 C 3.173825 2.832367 3.304812 3.523074 4.048070 17 H 4.270123 3.884866 4.332393 4.447087 5.085345 18 H 3.352692 2.866219 2.673483 3.655467 4.379669 19 C 2.842377 3.212882 3.362798 4.075321 3.518299 20 H 3.896103 4.291166 4.417734 5.081134 4.440752 21 H 2.921626 3.459841 2.818242 4.476439 3.676477 22 H 3.269507 3.758679 5.411485 3.869400 2.909095 23 H 3.777231 3.258661 5.393161 2.887235 3.920184 6 7 8 9 10 6 C 0.000000 7 C 2.280774 0.000000 8 O 1.219837 3.405948 0.000000 9 O 3.408059 1.220494 4.436609 0.000000 10 C 3.780370 2.830130 4.856743 3.364725 0.000000 11 C 2.813739 3.743775 3.362678 4.808636 2.714887 12 C 4.180214 3.783462 5.166373 4.526602 1.398091 13 C 3.769319 4.173398 4.515007 5.154897 2.395972 14 H 2.932209 4.433564 3.089929 5.569114 3.805847 15 H 4.472843 2.963591 5.619182 3.114477 1.101680 16 C 2.935253 3.441615 3.481013 4.282840 2.520614 17 H 3.941849 4.527241 4.282092 5.282224 3.280084 18 H 2.383903 3.239897 2.698716 4.075148 3.277423 19 C 3.518800 2.944700 4.383946 3.456081 1.489592 20 H 4.604839 3.982282 5.387233 4.306250 2.115460 21 H 3.404975 2.442724 4.265399 2.684380 2.154536 22 H 5.082486 4.498326 6.104274 5.130109 2.175895 23 H 4.472442 5.084873 5.096316 6.107384 3.397798 11 12 13 14 15 11 C 0.000000 12 C 2.398177 0.000000 13 C 1.397499 1.396806 0.000000 14 H 1.102017 3.399421 2.173601 0.000000 15 H 3.804510 2.177222 3.399802 4.886150 0.000000 16 C 1.488721 2.896624 2.498747 2.205212 3.505731 17 H 2.119657 3.500341 2.999674 2.581426 4.234905 18 H 2.153255 3.830444 3.393459 2.497748 4.145440 19 C 2.518916 2.492568 2.883973 3.508711 2.206144 20 H 3.238055 2.954660 3.433843 4.194336 2.602246 21 H 3.311132 3.400897 3.847296 4.192001 2.480968 22 H 3.398914 1.099386 2.172352 4.312798 2.522253 23 H 2.174508 2.171130 1.099600 2.515102 4.315844 16 17 18 19 20 16 C 0.000000 17 H 1.126011 0.000000 18 H 1.124315 1.798404 0.000000 19 C 1.522253 2.171347 2.178975 0.000000 20 H 2.169991 2.262925 2.919031 1.126312 0.000000 21 H 2.179710 2.884199 2.290514 1.123976 1.802047 22 H 3.992111 4.534370 4.926195 3.469932 3.791227 23 H 3.475375 3.833513 4.313274 3.977891 4.456629 21 22 23 21 H 0.000000 22 H 4.316239 0.000000 23 H 4.945435 2.511149 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 0.280608 0.693726 -1.112387 2 6 0 0.303952 -0.717428 -1.097015 3 8 0 2.069263 0.031109 0.279869 4 1 0 -0.046296 -1.375930 -1.895151 5 1 0 -0.080500 1.320547 -1.931096 6 6 0 1.444241 -1.123339 -0.233775 7 6 0 1.397758 1.156934 -0.244929 8 8 0 1.933641 -2.188458 0.103881 9 8 0 1.834041 2.247006 0.088245 10 6 0 -1.405611 1.338200 0.098433 11 6 0 -1.328257 -1.374497 0.175251 12 6 0 -2.323121 0.631111 -0.684419 13 6 0 -2.285966 -0.764476 -0.639409 14 1 0 -1.144449 -2.458672 0.103005 15 1 0 -1.273022 2.423875 -0.033587 16 6 0 -0.924025 -0.730746 1.455278 17 1 0 -1.607763 -1.119806 2.260906 18 1 0 0.113193 -1.055729 1.742770 19 6 0 -1.001152 0.789205 1.422783 20 1 0 -1.766324 1.135847 2.173068 21 1 0 -0.018746 1.230982 1.743771 22 1 0 -2.941247 1.149248 -1.431482 23 1 0 -2.880978 -1.359756 -1.347026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186633 0.8826777 0.6767532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6319450984 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503068893203E-01 A.U. after 19 cycles Convg = 0.4154D-08 -V/T = 0.9997 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 0.000483972 0.000908764 0.000226842 2 6 0.000819287 -0.001198429 0.000155145 3 8 0.000942027 -0.002196427 -0.001251707 4 1 0.000192351 -0.000152938 -0.000162180 5 1 0.000126736 0.000079316 -0.000009126 6 6 -0.000231680 -0.001473208 0.000649160 7 6 -0.000781569 0.001536133 0.000444911 8 8 -0.000663709 0.002038389 0.000376013 9 8 -0.000103121 0.000392403 0.000040045 10 6 -0.000351251 0.002824481 -0.003285600 11 6 0.000741495 -0.001976640 -0.003466430 12 6 -0.000847319 -0.001127517 0.003407939 13 6 -0.000767322 0.000514857 0.002420172 14 1 -0.000122154 0.000063859 -0.000039431 15 1 -0.000054174 -0.000071073 -0.000288897 16 6 0.000312118 -0.000259855 0.000357821 17 1 0.000210843 -0.000122581 -0.000232850 18 1 0.000226277 0.000188633 0.000182952 19 6 -0.000071321 -0.000082483 0.000089627 20 1 -0.000021292 -0.000045677 0.000236857 21 1 -0.000160332 0.000021938 -0.000109329 22 1 0.000070109 0.000144352 0.000114468 23 1 0.000050026 -0.000006297 0.000143597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466430 RMS 0.001062190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003734998 RMS 0.000516335 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.07715 -0.00163 0.00185 0.00654 0.00807 Eigenvalues --- 0.00943 0.01378 0.01555 0.01680 0.01879 Eigenvalues --- 0.02020 0.02598 0.02673 0.03059 0.03332 Eigenvalues --- 0.03481 0.03542 0.03664 0.03801 0.03842 Eigenvalues --- 0.04120 0.04384 0.04820 0.05355 0.06193 Eigenvalues --- 0.06717 0.07131 0.07378 0.07472 0.08405 Eigenvalues --- 0.08673 0.08928 0.09508 0.09891 0.10417 Eigenvalues --- 0.12246 0.12601 0.14586 0.16305 0.21556 Eigenvalues --- 0.26385 0.29069 0.29470 0.30036 0.31801 Eigenvalues --- 0.32245 0.32336 0.32797 0.33401 0.34856 Eigenvalues --- 0.35605 0.37336 0.37723 0.37806 0.37926 Eigenvalues --- 0.39746 0.39987 0.42260 0.49909 0.51147 Eigenvalues --- 0.60752 0.93283 0.949341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 D3 1 0.46649 0.46623 0.19142 0.17982 0.16036 D7 D4 D12 R11 D28 1 -0.15772 -0.15412 -0.15217 0.15117 0.14785 RFO step: Lambda0=3.334457720D-06 Lambda=-1.66664233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03279127 RMS(Int)= 0.00056042 Iteration 2 RMS(Cart)= 0.00062303 RMS(Int)= 0.00017923 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 -0.00156 0.00000 -0.00783 -0.00786 2.65936 R2 2.06455 0.00010 0.00000 0.00091 0.00087 2.06542 R3 2.81250 -0.00036 0.00000 -0.00049 -0.00048 2.81202 R4 4.10761 -0.00044 0.00000 -0.02508 -0.02510 4.08250 R5 2.06432 0.00007 0.00000 0.00017 0.00011 2.06444 R6 2.80941 0.00078 0.00000 0.00056 0.00055 2.80996 R7 4.10314 -0.00004 0.00000 0.01909 0.01891 4.12205 R8 2.66393 0.00019 0.00000 -0.00247 -0.00247 2.66146 R9 2.66834 -0.00194 0.00000 -0.00805 -0.00805 2.66029 R10 4.60178 -0.00014 0.00000 -0.02571 -0.02558 4.57620 R11 4.58048 -0.00033 0.00000 0.02312 0.02321 4.60369 R12 2.30516 0.00210 0.00000 0.00254 0.00254 2.30770 R13 2.30640 -0.00033 0.00000 -0.00053 -0.00053 2.30587 R14 2.64201 -0.00373 0.00000 -0.01687 -0.01688 2.62513 R15 2.08187 0.00005 0.00000 0.00188 0.00188 2.08375 R16 2.81492 -0.00026 0.00000 0.00193 0.00199 2.81691 R17 2.64089 -0.00322 0.00000 -0.01555 -0.01564 2.62525 R18 2.08251 0.00011 0.00000 0.00128 0.00128 2.08379 R19 2.81327 0.00034 0.00000 0.00369 0.00374 2.81701 R20 2.63958 -0.00078 0.00000 0.00226 0.00216 2.64174 R21 2.07754 -0.00015 0.00000 0.00000 0.00000 2.07754 R22 2.07794 -0.00013 0.00000 0.00008 0.00008 2.07802 R23 2.12785 0.00004 0.00000 -0.00032 -0.00032 2.12753 R24 2.12465 0.00000 0.00000 -0.00021 -0.00021 2.12444 R25 2.87664 -0.00077 0.00000 -0.00108 -0.00095 2.87569 R26 2.12842 0.00002 0.00000 -0.00012 -0.00012 2.12830 R27 2.12401 -0.00002 0.00000 -0.00012 -0.00012 2.12388 A1 2.19846 -0.00015 0.00000 -0.00427 -0.00430 2.19417 A2 1.86754 0.00005 0.00000 -0.00119 -0.00128 1.86626 A3 1.87884 -0.00007 0.00000 0.00807 0.00730 1.88615 A4 2.10170 0.00003 0.00000 0.00243 0.00259 2.10428 A5 1.56171 0.00001 0.00000 0.02436 0.02457 1.58628 A6 1.73690 0.00021 0.00000 -0.03062 -0.03023 1.70667 A7 2.20115 -0.00023 0.00000 0.00561 0.00557 2.20672 A8 1.86710 0.00007 0.00000 0.00040 0.00035 1.86745 A9 1.87183 -0.00020 0.00000 -0.00809 -0.00889 1.86294 A10 2.10085 0.00011 0.00000 -0.00554 -0.00539 2.09546 A11 1.57547 -0.00007 0.00000 -0.02328 -0.02298 1.55249 A12 1.72513 0.00042 0.00000 0.03479 0.03517 1.76030 A13 1.88249 0.00020 0.00000 -0.00085 -0.00109 1.88140 A14 1.90503 -0.00071 0.00000 -0.00127 -0.00152 1.90350 A15 2.35584 -0.00029 0.00000 -0.00245 -0.00241 2.35342 A16 2.02231 0.00100 0.00000 0.00361 0.00365 2.02595 A17 1.90227 0.00039 0.00000 0.00190 0.00172 1.90400 A18 2.35378 0.00008 0.00000 0.00122 0.00129 2.35507 A19 2.02713 -0.00047 0.00000 -0.00314 -0.00307 2.02406 A20 1.61804 -0.00018 0.00000 -0.00706 -0.00713 1.61091 A21 1.70325 -0.00022 0.00000 0.00349 0.00379 1.70704 A22 1.74705 0.00046 0.00000 0.01598 0.01570 1.76274 A23 2.10631 -0.00010 0.00000 -0.00022 -0.00031 2.10600 A24 2.08245 0.00020 0.00000 0.00136 0.00143 2.08388 A25 2.02313 -0.00011 0.00000 -0.00587 -0.00589 2.01724 A26 1.61230 -0.00012 0.00000 0.01232 0.01227 1.62456 A27 1.70512 -0.00006 0.00000 0.01247 0.01277 1.71789 A28 1.74045 0.00031 0.00000 -0.02170 -0.02203 1.71841 A29 2.10079 0.00010 0.00000 -0.00463 -0.00482 2.09597 A30 2.09272 -0.00003 0.00000 0.00748 0.00762 2.10034 A31 2.02250 -0.00011 0.00000 -0.00415 -0.00406 2.01844 A32 2.05987 0.00049 0.00000 -0.00089 -0.00089 2.05898 A33 2.10728 -0.00018 0.00000 0.00250 0.00251 2.10979 A34 2.10335 -0.00030 0.00000 -0.00172 -0.00174 2.10161 A35 2.06365 0.00007 0.00000 0.00006 -0.00006 2.06359 A36 2.10558 -0.00007 0.00000 0.00050 0.00051 2.10609 A37 2.10106 0.00001 0.00000 0.00174 0.00172 2.10278 A38 1.87642 0.00014 0.00000 0.00473 0.00477 1.88118 A39 1.92342 0.00014 0.00000 -0.00052 -0.00049 1.92294 A40 1.98193 -0.00036 0.00000 -0.00490 -0.00502 1.97691 A41 1.85184 -0.00005 0.00000 -0.00148 -0.00150 1.85034 A42 1.90658 0.00000 0.00000 0.00122 0.00137 1.90795 A43 1.91858 0.00014 0.00000 0.00126 0.00118 1.91976 A44 1.98311 -0.00043 0.00000 -0.00173 -0.00187 1.98125 A45 1.86958 0.00013 0.00000 -0.00214 -0.00210 1.86747 A46 1.92449 0.00018 0.00000 0.00117 0.00122 1.92571 A47 1.90446 0.00003 0.00000 0.00146 0.00160 1.90606 A48 1.91992 0.00019 0.00000 -0.00043 -0.00049 1.91943 A49 1.85728 -0.00007 0.00000 0.00189 0.00186 1.85915 D1 -0.01377 -0.00008 0.00000 -0.00905 -0.00907 -0.02284 D2 2.62687 -0.00013 0.00000 -0.01005 -0.00989 2.61698 D3 -1.81931 0.00029 0.00000 0.02588 0.02610 -1.79321 D4 -2.65203 0.00002 0.00000 -0.00388 -0.00408 -2.65611 D5 -0.01138 -0.00002 0.00000 -0.00489 -0.00491 -0.01629 D6 1.82562 0.00040 0.00000 0.03105 0.03108 1.85670 D7 1.77789 -0.00020 0.00000 0.02781 0.02753 1.80542 D8 -1.86465 -0.00025 0.00000 0.02681 0.02671 -1.83794 D9 -0.02765 0.00017 0.00000 0.06274 0.06270 0.03505 D10 -0.00361 0.00003 0.00000 -0.01889 -0.01883 -0.02244 D11 3.13487 -0.00003 0.00000 -0.02828 -0.02814 3.10673 D12 -2.67537 0.00019 0.00000 -0.01183 -0.01185 -2.68722 D13 0.46311 0.00013 0.00000 -0.02122 -0.02117 0.44194 D14 1.94915 0.00005 0.00000 -0.02262 -0.02304 1.92611 D15 -1.19555 -0.00001 0.00000 -0.03201 -0.03236 -1.22791 D16 -1.01401 0.00008 0.00000 -0.05509 -0.05537 -1.06938 D17 -3.13362 0.00025 0.00000 -0.05404 -0.05424 3.09533 D18 1.08768 0.00031 0.00000 -0.05280 -0.05311 1.03457 D19 1.21715 -0.00009 0.00000 -0.04814 -0.04803 1.16911 D20 -0.90246 0.00008 0.00000 -0.04709 -0.04690 -0.94936 D21 -2.96435 0.00014 0.00000 -0.04584 -0.04577 -3.01012 D22 -2.95788 -0.00004 0.00000 -0.04378 -0.04387 -3.00174 D23 1.20570 0.00013 0.00000 -0.04272 -0.04273 1.16297 D24 -0.85619 0.00020 0.00000 -0.04148 -0.04160 -0.89779 D25 0.02288 0.00000 0.00000 0.02720 0.02711 0.04999 D26 -3.11260 -0.00004 0.00000 0.04959 0.04943 -3.06317 D27 2.69808 -0.00016 0.00000 0.02997 0.02998 2.72806 D28 -0.43740 -0.00021 0.00000 0.05237 0.05230 -0.38510 D29 -1.91751 0.00003 0.00000 0.02236 0.02278 -1.89474 D30 1.23019 -0.00001 0.00000 0.04476 0.04510 1.27529 D31 1.06009 -0.00033 0.00000 -0.05573 -0.05554 1.00455 D32 -3.10992 -0.00026 0.00000 -0.05657 -0.05628 3.11699 D33 -1.04980 -0.00032 0.00000 -0.06289 -0.06263 -1.11243 D34 -1.17771 0.00000 0.00000 -0.05046 -0.05066 -1.22837 D35 0.93546 0.00006 0.00000 -0.05130 -0.05140 0.88406 D36 2.99558 0.00001 0.00000 -0.05762 -0.05775 2.93783 D37 2.99671 -0.00014 0.00000 -0.04396 -0.04396 2.95275 D38 -1.17330 -0.00008 0.00000 -0.04480 -0.04470 -1.21800 D39 0.88682 -0.00013 0.00000 -0.05112 -0.05105 0.83577 D40 -0.02509 0.00002 0.00000 -0.03896 -0.03880 -0.06389 D41 3.11170 0.00005 0.00000 -0.05659 -0.05644 3.05526 D42 0.01793 -0.00002 0.00000 0.03588 0.03577 0.05370 D43 -3.12121 0.00003 0.00000 0.04329 0.04310 -3.07811 D44 1.19807 0.00024 0.00000 0.00662 0.00620 1.20427 D45 -1.77397 0.00022 0.00000 0.00750 0.00723 -1.76674 D46 2.95168 -0.00014 0.00000 0.00636 0.00624 2.95792 D47 -0.02036 -0.00017 0.00000 0.00724 0.00727 -0.01309 D48 -0.60262 -0.00023 0.00000 -0.00803 -0.00808 -0.61070 D49 2.70853 -0.00025 0.00000 -0.00715 -0.00705 2.70148 D50 -1.11909 -0.00022 0.00000 0.01037 0.01065 -1.10844 D51 3.05957 -0.00008 0.00000 0.01108 0.01124 3.07081 D52 1.04548 -0.00016 0.00000 0.00943 0.00957 1.05505 D53 0.60736 -0.00010 0.00000 0.01195 0.01203 0.61939 D54 -1.49717 0.00003 0.00000 0.01266 0.01261 -1.48455 D55 2.77193 -0.00004 0.00000 0.01101 0.01094 2.78288 D56 -2.92782 -0.00019 0.00000 -0.00056 -0.00041 -2.92823 D57 1.25084 -0.00005 0.00000 0.00014 0.00018 1.25102 D58 -0.76325 -0.00012 0.00000 -0.00151 -0.00149 -0.76474 D59 -1.19767 -0.00012 0.00000 0.00709 0.00750 -1.19016 D60 1.77269 -0.00010 0.00000 0.02241 0.02266 1.79535 D61 -2.94913 0.00002 0.00000 -0.01422 -0.01403 -2.96315 D62 0.02123 0.00003 0.00000 0.00110 0.00113 0.02236 D63 0.59373 0.00016 0.00000 -0.00956 -0.00953 0.58420 D64 -2.71910 0.00018 0.00000 0.00576 0.00563 -2.71347 D65 -2.99185 -0.00015 0.00000 0.01981 0.01952 -2.97233 D66 -0.98097 -0.00006 0.00000 0.02040 0.02014 -0.96083 D67 1.18013 -0.00003 0.00000 0.01805 0.01764 1.19778 D68 1.57293 -0.00018 0.00000 0.01647 0.01658 1.58951 D69 -2.69938 -0.00010 0.00000 0.01707 0.01719 -2.68218 D70 -0.53827 -0.00006 0.00000 0.01472 0.01470 -0.52357 D71 -1.18474 -0.00009 0.00000 0.02119 0.02121 -1.16353 D72 0.82614 0.00000 0.00000 0.02179 0.02183 0.84797 D73 2.98725 0.00003 0.00000 0.01944 0.01933 3.00658 D74 -0.00929 -0.00001 0.00000 0.00709 0.00708 -0.00221 D75 -2.98011 -0.00002 0.00000 -0.00807 -0.00793 -2.98804 D76 2.96314 0.00002 0.00000 0.00663 0.00648 2.96963 D77 -0.00768 0.00001 0.00000 -0.00852 -0.00852 -0.01620 D78 -0.04625 0.00015 0.00000 -0.01472 -0.01470 -0.06095 D79 2.03852 0.00006 0.00000 -0.01752 -0.01745 2.02107 D80 -2.21330 0.00009 0.00000 -0.01465 -0.01455 -2.22785 D81 -2.14042 0.00021 0.00000 -0.01838 -0.01844 -2.15886 D82 -0.05566 0.00011 0.00000 -0.02119 -0.02119 -0.07685 D83 1.97571 0.00015 0.00000 -0.01831 -0.01829 1.95742 D84 2.11749 0.00019 0.00000 -0.01801 -0.01809 2.09940 D85 -2.08093 0.00009 0.00000 -0.02082 -0.02084 -2.10177 D86 -0.04956 0.00013 0.00000 -0.01794 -0.01794 -0.06750 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.123145 0.001800 NO RMS Displacement 0.032828 0.001200 NO Predicted change in Energy=-2.024031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.414079 8.857299 -1.914384 2 6 0 -8.834350 10.199643 -1.957981 3 8 0 -9.250474 9.403954 0.222914 4 1 0 -9.175551 10.744342 -2.841348 5 1 0 -8.391389 8.167953 -2.762252 6 6 0 -9.397617 10.522445 -0.620222 7 6 0 -8.697578 8.358881 -0.541242 8 8 0 -9.954773 11.493224 -0.131907 9 8 0 -8.569607 7.288623 0.030675 10 6 0 -6.257158 8.834043 -1.794633 11 6 0 -7.028936 11.423763 -1.949901 12 6 0 -6.126539 9.482108 -3.016400 13 6 0 -6.524243 10.820000 -3.094759 14 1 0 -7.506089 12.415897 -2.012614 15 1 0 -6.123059 7.742096 -1.720065 16 6 0 -6.510480 11.040930 -0.605718 17 1 0 -5.653858 11.728543 -0.358938 18 1 0 -7.293498 11.226810 0.179243 19 6 0 -6.034096 9.597453 -0.533888 20 1 0 -4.926279 9.582481 -0.331533 21 1 0 -6.524182 9.074021 0.331567 22 1 0 -5.875444 8.921803 -3.928356 23 1 0 -6.575583 11.330602 -4.067314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407273 0.000000 3 O 2.359328 2.358513 0.000000 4 H 2.236075 1.092452 3.345438 0.000000 5 H 1.092975 2.229536 3.343193 2.694244 0.000000 6 C 2.326996 1.486967 1.408386 2.243201 3.338326 7 C 1.488056 2.326857 1.407766 3.348040 2.250131 8 O 3.535401 2.502647 2.233156 2.917032 4.518884 9 O 2.503635 3.535376 2.230507 4.534058 2.933500 10 C 2.160368 2.921210 3.654482 3.641686 2.436166 11 C 2.916611 2.181297 3.706210 2.421621 3.621670 12 C 2.614893 2.994554 4.500915 3.304596 2.630806 13 C 2.969337 2.648340 4.521557 2.664466 3.260391 14 H 3.673924 2.584385 4.136698 2.503597 4.403492 15 H 2.555428 3.667048 4.039512 4.425886 2.532356 16 C 3.178763 2.817224 3.297558 3.491218 4.054929 17 H 4.275777 3.874275 4.321796 4.419653 5.093898 18 H 3.354632 2.827901 2.674784 3.591499 4.383419 19 C 2.849196 3.198765 3.309876 4.063061 3.544842 20 H 3.898211 4.277761 4.363249 5.070049 4.462764 21 H 2.943293 3.441792 2.748333 4.459498 3.725471 22 H 3.241128 3.777615 5.371809 3.923511 2.873685 23 H 3.759309 3.290955 5.410460 2.933688 3.873330 6 7 8 9 10 6 C 0.000000 7 C 2.275369 0.000000 8 O 1.221182 3.401794 0.000000 9 O 3.401011 1.220212 4.429875 0.000000 10 C 3.753988 2.784317 4.848531 3.326784 0.000000 11 C 2.862005 3.763269 3.445352 4.836914 2.706732 12 C 4.186159 3.741429 5.198102 4.479356 1.389160 13 C 3.803703 4.159441 4.582604 5.140280 2.388658 14 H 3.016919 4.477049 3.222490 5.620947 3.799608 15 H 4.434267 2.897964 5.592427 3.042421 1.102675 16 C 2.933360 3.461350 3.506026 4.327217 2.519531 17 H 3.941913 4.544458 4.313327 5.326001 3.286840 18 H 2.358515 3.273463 2.692615 4.142444 3.270400 19 C 3.489461 2.937389 4.373471 3.475377 1.490647 20 H 4.578180 3.970374 5.382986 4.320511 2.114724 21 H 3.355662 2.448852 4.223306 2.731657 2.156297 22 H 5.090335 4.444532 6.137276 5.059616 2.169373 23 H 4.527631 5.076138 5.189682 6.091572 3.391059 11 12 13 14 15 11 C 0.000000 12 C 2.392021 0.000000 13 C 1.389225 1.397950 0.000000 14 H 1.102696 3.393798 2.163781 0.000000 15 H 3.798435 2.169825 3.394735 4.882906 0.000000 16 C 1.490699 2.896329 2.498864 2.204796 3.503450 17 H 2.124828 3.511695 3.011268 2.576404 4.238463 18 H 2.154539 3.823338 3.387675 2.502671 4.137696 19 C 2.515990 2.486909 2.879744 3.506711 2.203923 20 H 3.229644 2.942653 3.423501 4.184459 2.597559 21 H 3.313783 3.396106 3.845537 4.198507 2.478732 22 H 3.391848 1.099388 2.172320 4.305550 2.515864 23 H 2.167406 2.173244 1.099643 2.503098 4.311813 16 17 18 19 20 16 C 0.000000 17 H 1.125839 0.000000 18 H 1.124204 1.797163 0.000000 19 C 1.521751 2.171804 2.179324 0.000000 20 H 2.170701 2.266209 2.927189 1.126246 0.000000 21 H 2.178858 2.877629 2.291190 1.123911 1.803198 22 H 3.991727 4.546167 4.918974 3.464691 3.778166 23 H 3.474305 3.841873 4.308065 3.972671 4.442093 21 22 23 21 H 0.000000 22 H 4.311725 0.000000 23 H 4.944184 2.512333 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 0.274294 0.687848 -1.109035 2 6 0 0.309643 -0.718879 -1.092087 3 8 0 2.045768 0.044184 0.310121 4 1 0 -0.033216 -1.386145 -1.886225 5 1 0 -0.085781 1.307153 -1.934506 6 6 0 1.454037 -1.114572 -0.229036 7 6 0 1.383989 1.159704 -0.237118 8 8 0 1.977282 -2.175438 0.074385 9 8 0 1.826643 2.251872 0.079339 10 6 0 -1.369894 1.331828 0.135603 11 6 0 -1.373301 -1.374898 0.130777 12 6 0 -2.302251 0.681533 -0.662892 13 6 0 -2.303757 -0.716416 -0.663324 14 1 0 -1.231965 -2.463791 0.029417 15 1 0 -1.210964 2.419051 0.042986 16 6 0 -0.942174 -0.786537 1.430833 17 1 0 -1.624142 -1.186589 2.232327 18 1 0 0.090295 -1.144388 1.694999 19 6 0 -0.985440 0.734522 1.446118 20 1 0 -1.749069 1.075947 2.200260 21 1 0 0.004666 1.143381 1.786265 22 1 0 -2.907042 1.238961 -1.392381 23 1 0 -2.921207 -1.273314 -1.382931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224193 0.8817966 0.6769271 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8519866418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499846676313E-01 A.U. after 15 cycles Convg = 0.3542D-08 -V/T = 0.9997 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 -0.001328752 -0.001857499 0.000213360 2 6 -0.001251577 0.001603388 -0.001926168 3 8 -0.001829665 -0.000135130 0.001271223 4 1 0.000186997 -0.000338153 -0.000379910 5 1 0.000913699 -0.000153929 0.000281474 6 6 -0.001548433 0.002933923 0.000555456 7 6 -0.000049767 -0.001704597 0.000305967 8 8 0.001509217 -0.000514377 -0.000251503 9 8 0.000882393 -0.001074724 0.000253320 10 6 0.002197304 -0.002907368 0.004102337 11 6 -0.000146021 0.003617667 0.003938406 12 6 0.000139173 0.001856943 -0.004829303 13 6 0.002073620 -0.000270783 -0.002764996 14 1 -0.000733882 -0.000379876 0.000333926 15 1 -0.000356378 -0.000120256 -0.000175691 16 6 -0.000138041 -0.000211985 -0.000681693 17 1 0.000170309 -0.000129715 -0.000620051 18 1 0.000484952 0.000329653 0.000298524 19 6 -0.000579984 -0.000088377 0.000472986 20 1 -0.000093253 -0.000046139 0.000327696 21 1 -0.000159492 -0.000004726 -0.000176140 22 1 -0.000025727 0.000041691 -0.000304354 23 1 -0.000316691 -0.000445631 -0.000244865 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829303 RMS 0.001421036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005175706 RMS 0.000715102 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 24 31 32 33 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.07677 0.00163 0.00194 0.00811 0.00819 Eigenvalues --- 0.00934 0.01319 0.01459 0.01698 0.01881 Eigenvalues --- 0.01986 0.02598 0.02673 0.03073 0.03332 Eigenvalues --- 0.03491 0.03544 0.03663 0.03800 0.03846 Eigenvalues --- 0.04120 0.04387 0.04721 0.05345 0.06192 Eigenvalues --- 0.06740 0.07133 0.07399 0.07475 0.08400 Eigenvalues --- 0.08684 0.08953 0.09514 0.09883 0.10409 Eigenvalues --- 0.12230 0.12600 0.14581 0.16295 0.21537 Eigenvalues --- 0.26367 0.29071 0.29484 0.30224 0.31909 Eigenvalues --- 0.32245 0.32337 0.32856 0.33435 0.34846 Eigenvalues --- 0.35709 0.37347 0.37689 0.37817 0.37856 Eigenvalues --- 0.39746 0.40056 0.42368 0.49939 0.51188 Eigenvalues --- 0.60863 0.93331 0.949331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 D2 R10 D7 1 0.46705 0.46604 0.18918 0.17506 -0.16221 D3 D4 D12 D28 R11 1 0.16077 -0.15861 -0.15765 0.15715 0.14922 RFO step: Lambda0=7.640995221D-06 Lambda=-8.58358106D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.02430069 RMS(Int)= 0.00032230 Iteration 2 RMS(Cart)= 0.00036131 RMS(Int)= 0.00010351 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65936 0.00307 0.00000 0.00141 0.00143 2.66079 R2 2.06542 -0.00019 0.00000 -0.00015 -0.00017 2.06525 R3 2.81202 0.00143 0.00000 0.00030 0.00032 2.81234 R4 4.08250 0.00135 0.00000 0.01160 0.01157 4.09408 R5 2.06444 -0.00006 0.00000 0.00007 0.00003 2.06447 R6 2.80996 0.00129 0.00000 0.00117 0.00115 2.81111 R7 4.12205 0.00116 0.00000 -0.01054 -0.01061 4.11144 R8 2.66146 0.00189 0.00000 0.00071 0.00070 2.66216 R9 2.66029 0.00209 0.00000 0.00060 0.00061 2.66091 R10 4.57620 0.00033 0.00000 0.01108 0.01116 4.58736 R11 4.60369 0.00019 0.00000 -0.01755 -0.01751 4.58618 R12 2.30770 -0.00120 0.00000 -0.00022 -0.00022 2.30748 R13 2.30587 0.00115 0.00000 0.00028 0.00028 2.30615 R14 2.62513 0.00518 0.00000 0.00188 0.00185 2.62698 R15 2.08375 0.00006 0.00000 -0.00026 -0.00026 2.08349 R16 2.81691 0.00057 0.00000 -0.00084 -0.00080 2.81611 R17 2.62525 0.00390 0.00000 0.00238 0.00233 2.62759 R18 2.08379 -0.00004 0.00000 -0.00031 -0.00031 2.08348 R19 2.81701 -0.00023 0.00000 -0.00045 -0.00043 2.81658 R20 2.64174 0.00025 0.00000 -0.00074 -0.00082 2.64092 R21 2.07754 0.00023 0.00000 0.00018 0.00018 2.07772 R22 2.07802 0.00002 0.00000 -0.00013 -0.00013 2.07790 R23 2.12753 -0.00009 0.00000 0.00054 0.00054 2.12807 R24 2.12444 -0.00007 0.00000 -0.00032 -0.00032 2.12411 R25 2.87569 0.00088 0.00000 0.00018 0.00025 2.87594 R26 2.12830 -0.00003 0.00000 -0.00011 -0.00011 2.12818 R27 2.12388 -0.00006 0.00000 0.00007 0.00007 2.12396 A1 2.19417 0.00034 0.00000 0.00244 0.00245 2.19662 A2 1.86626 0.00021 0.00000 -0.00051 -0.00058 1.86568 A3 1.88615 -0.00026 0.00000 -0.00711 -0.00745 1.87870 A4 2.10428 -0.00036 0.00000 -0.00285 -0.00277 2.10151 A5 1.58628 -0.00051 0.00000 -0.01521 -0.01511 1.57117 A6 1.70667 0.00043 0.00000 0.02744 0.02762 1.73430 A7 2.20672 0.00030 0.00000 -0.00554 -0.00549 2.20123 A8 1.86745 -0.00022 0.00000 0.00135 0.00128 1.86873 A9 1.86294 0.00018 0.00000 0.00825 0.00797 1.87090 A10 2.09546 0.00005 0.00000 0.00498 0.00503 2.10049 A11 1.55249 -0.00036 0.00000 0.01100 0.01112 1.56360 A12 1.76030 -0.00002 0.00000 -0.02335 -0.02317 1.73713 A13 1.88140 0.00041 0.00000 0.00172 0.00157 1.88297 A14 1.90350 0.00001 0.00000 -0.00076 -0.00094 1.90256 A15 2.35342 -0.00012 0.00000 -0.00019 -0.00018 2.35324 A16 2.02595 0.00011 0.00000 0.00138 0.00140 2.02735 A17 1.90400 -0.00038 0.00000 0.00036 0.00029 1.90428 A18 2.35507 -0.00045 0.00000 -0.00062 -0.00058 2.35449 A19 2.02406 0.00083 0.00000 0.00029 0.00033 2.02439 A20 1.61091 0.00013 0.00000 0.00880 0.00887 1.61978 A21 1.70704 -0.00022 0.00000 -0.00363 -0.00349 1.70355 A22 1.76274 -0.00016 0.00000 -0.01732 -0.01752 1.74523 A23 2.10600 0.00001 0.00000 -0.00328 -0.00334 2.10267 A24 2.08388 -0.00029 0.00000 0.00480 0.00479 2.08867 A25 2.01724 0.00038 0.00000 0.00321 0.00322 2.02046 A26 1.62456 0.00001 0.00000 -0.00751 -0.00744 1.61713 A27 1.71789 -0.00021 0.00000 -0.01473 -0.01458 1.70330 A28 1.71841 0.00002 0.00000 0.01923 0.01902 1.73743 A29 2.09597 -0.00010 0.00000 0.00657 0.00644 2.10241 A30 2.10034 -0.00019 0.00000 -0.00699 -0.00700 2.09333 A31 2.01844 0.00035 0.00000 0.00165 0.00182 2.02026 A32 2.05898 -0.00054 0.00000 0.00260 0.00254 2.06152 A33 2.10979 0.00046 0.00000 -0.00110 -0.00107 2.10872 A34 2.10161 0.00009 0.00000 -0.00139 -0.00136 2.10025 A35 2.06359 0.00008 0.00000 -0.00206 -0.00215 2.06144 A36 2.10609 0.00030 0.00000 0.00209 0.00212 2.10821 A37 2.10278 -0.00041 0.00000 -0.00091 -0.00088 2.10190 A38 1.88118 -0.00041 0.00000 -0.00639 -0.00627 1.87492 A39 1.92294 -0.00003 0.00000 0.00089 0.00099 1.92392 A40 1.97691 0.00065 0.00000 0.00323 0.00286 1.97977 A41 1.85034 0.00010 0.00000 0.00374 0.00369 1.85403 A42 1.90795 0.00001 0.00000 -0.00274 -0.00259 1.90536 A43 1.91976 -0.00036 0.00000 0.00113 0.00118 1.92094 A44 1.98125 0.00030 0.00000 -0.00074 -0.00110 1.98015 A45 1.86747 -0.00009 0.00000 0.00436 0.00444 1.87192 A46 1.92571 -0.00005 0.00000 -0.00067 -0.00054 1.92517 A47 1.90606 -0.00010 0.00000 -0.00068 -0.00051 1.90555 A48 1.91943 -0.00009 0.00000 0.00100 0.00105 1.92047 A49 1.85915 0.00002 0.00000 -0.00339 -0.00344 1.85571 D1 -0.02284 0.00020 0.00000 0.00643 0.00642 -0.01642 D2 2.61698 0.00044 0.00000 0.00992 0.00999 2.62697 D3 -1.79321 0.00040 0.00000 -0.01233 -0.01224 -1.80545 D4 -2.65611 -0.00006 0.00000 0.00926 0.00921 -2.64690 D5 -0.01629 0.00018 0.00000 0.01276 0.01277 -0.00352 D6 1.85670 0.00014 0.00000 -0.00949 -0.00946 1.84725 D7 1.80542 -0.00052 0.00000 -0.01856 -0.01863 1.78679 D8 -1.83794 -0.00028 0.00000 -0.01506 -0.01507 -1.85301 D9 0.03505 -0.00032 0.00000 -0.03731 -0.03730 -0.00225 D10 -0.02244 0.00015 0.00000 0.00656 0.00659 -0.01584 D11 3.10673 0.00035 0.00000 0.01027 0.01033 3.11705 D12 -2.68722 -0.00032 0.00000 0.00742 0.00741 -2.67981 D13 0.44194 -0.00012 0.00000 0.01113 0.01114 0.45309 D14 1.92611 0.00009 0.00000 0.00923 0.00906 1.93517 D15 -1.22791 0.00029 0.00000 0.01294 0.01279 -1.21512 D16 -1.06938 0.00011 0.00000 0.03519 0.03502 -1.03436 D17 3.09533 0.00011 0.00000 0.03737 0.03724 3.13257 D18 1.03457 -0.00018 0.00000 0.03955 0.03926 1.07383 D19 1.16911 0.00019 0.00000 0.02937 0.02944 1.19855 D20 -0.94936 0.00019 0.00000 0.03155 0.03166 -0.91770 D21 -3.01012 -0.00010 0.00000 0.03373 0.03368 -2.97644 D22 -3.00174 -0.00022 0.00000 0.02666 0.02664 -2.97510 D23 1.16297 -0.00022 0.00000 0.02885 0.02886 1.19183 D24 -0.89779 -0.00051 0.00000 0.03102 0.03088 -0.86691 D25 0.04999 -0.00046 0.00000 -0.02819 -0.02821 0.02177 D26 -3.06317 -0.00051 0.00000 -0.04829 -0.04836 -3.11154 D27 2.72806 -0.00015 0.00000 -0.02848 -0.02843 2.69963 D28 -0.38510 -0.00019 0.00000 -0.04859 -0.04858 -0.43368 D29 -1.89474 -0.00058 0.00000 -0.02824 -0.02805 -1.92279 D30 1.27529 -0.00062 0.00000 -0.04835 -0.04820 1.22709 D31 1.00455 0.00057 0.00000 0.03355 0.03369 1.03824 D32 3.11699 0.00044 0.00000 0.03649 0.03672 -3.12948 D33 -1.11243 0.00075 0.00000 0.03930 0.03953 -1.07290 D34 -1.22837 0.00035 0.00000 0.03367 0.03360 -1.19477 D35 0.88406 0.00022 0.00000 0.03661 0.03663 0.92069 D36 2.93783 0.00053 0.00000 0.03943 0.03944 2.97727 D37 2.95275 0.00038 0.00000 0.02839 0.02834 2.98110 D38 -1.21800 0.00025 0.00000 0.03133 0.03137 -1.18662 D39 0.83577 0.00056 0.00000 0.03414 0.03418 0.86995 D40 -0.06389 0.00053 0.00000 0.03219 0.03224 -0.03165 D41 3.05526 0.00056 0.00000 0.04804 0.04814 3.10340 D42 0.05370 -0.00043 0.00000 -0.02415 -0.02422 0.02948 D43 -3.07811 -0.00058 0.00000 -0.02706 -0.02716 -3.10526 D44 1.20427 0.00015 0.00000 -0.00706 -0.00722 1.19705 D45 -1.76674 0.00011 0.00000 -0.00765 -0.00778 -1.77451 D46 2.95792 -0.00002 0.00000 -0.00643 -0.00643 2.95149 D47 -0.01309 -0.00006 0.00000 -0.00702 -0.00699 -0.02008 D48 -0.61070 0.00032 0.00000 0.00699 0.00703 -0.60367 D49 2.70148 0.00028 0.00000 0.00640 0.00647 2.70795 D50 -1.10844 -0.00012 0.00000 -0.03502 -0.03485 -1.14329 D51 3.07081 -0.00012 0.00000 -0.03670 -0.03659 3.03422 D52 1.05505 -0.00006 0.00000 -0.03477 -0.03470 1.02035 D53 0.61939 -0.00015 0.00000 -0.03364 -0.03360 0.58579 D54 -1.48455 -0.00015 0.00000 -0.03533 -0.03534 -1.51989 D55 2.78288 -0.00009 0.00000 -0.03339 -0.03345 2.74942 D56 -2.92823 0.00009 0.00000 -0.02246 -0.02235 -2.95057 D57 1.25102 0.00010 0.00000 -0.02414 -0.02408 1.22693 D58 -0.76474 0.00015 0.00000 -0.02220 -0.02220 -0.78694 D59 -1.19016 0.00000 0.00000 -0.00673 -0.00656 -1.19673 D60 1.79535 -0.00027 0.00000 -0.01317 -0.01305 1.78230 D61 -2.96315 0.00026 0.00000 0.01387 0.01393 -2.94922 D62 0.02236 -0.00001 0.00000 0.00743 0.00744 0.02980 D63 0.58420 0.00001 0.00000 0.01001 0.00995 0.59416 D64 -2.71347 -0.00027 0.00000 0.00357 0.00347 -2.71000 D65 -2.97233 -0.00014 0.00000 -0.04079 -0.04093 -3.01326 D66 -0.96083 -0.00026 0.00000 -0.03944 -0.03952 -1.00036 D67 1.19778 -0.00028 0.00000 -0.03494 -0.03513 1.16265 D68 1.58951 -0.00012 0.00000 -0.04205 -0.04202 1.54748 D69 -2.68218 -0.00025 0.00000 -0.04070 -0.04062 -2.72280 D70 -0.52357 -0.00026 0.00000 -0.03619 -0.03622 -0.55979 D71 -1.16353 -0.00027 0.00000 -0.04696 -0.04698 -1.21050 D72 0.84797 -0.00039 0.00000 -0.04561 -0.04557 0.80240 D73 3.00658 -0.00041 0.00000 -0.04111 -0.04117 2.96541 D74 -0.00221 -0.00009 0.00000 0.00315 0.00315 0.00094 D75 -2.98804 0.00011 0.00000 0.00930 0.00933 -2.97870 D76 2.96963 -0.00001 0.00000 0.00377 0.00374 2.97336 D77 -0.01620 0.00020 0.00000 0.00992 0.00992 -0.00628 D78 -0.06095 0.00014 0.00000 0.04471 0.04474 -0.01621 D79 2.02107 0.00014 0.00000 0.04928 0.04930 2.07037 D80 -2.22785 0.00005 0.00000 0.04537 0.04545 -2.18240 D81 -2.15886 0.00022 0.00000 0.05264 0.05265 -2.10622 D82 -0.07685 0.00023 0.00000 0.05721 0.05721 -0.01963 D83 1.95742 0.00014 0.00000 0.05330 0.05336 2.01078 D84 2.09940 0.00030 0.00000 0.04907 0.04902 2.14842 D85 -2.10177 0.00031 0.00000 0.05364 0.05359 -2.04818 D86 -0.06750 0.00022 0.00000 0.04973 0.04973 -0.01777 Item Value Threshold Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.073858 0.001800 NO RMS Displacement 0.024275 0.001200 NO Predicted change in Energy=-4.277941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.408409 8.841762 -1.900976 2 6 0 -8.830804 10.183163 -1.970002 3 8 0 -9.284526 9.416224 0.213702 4 1 0 -9.167225 10.707029 -2.867707 5 1 0 -8.373772 8.137723 -2.736155 6 6 0 -9.397836 10.531433 -0.639563 7 6 0 -8.710758 8.363374 -0.524552 8 8 0 -9.919807 11.525561 -0.159708 9 8 0 -8.580700 7.304077 0.067272 10 6 0 -6.243924 8.838949 -1.807783 11 6 0 -7.043256 11.422947 -1.935454 12 6 0 -6.122602 9.502785 -3.023138 13 6 0 -6.535643 10.836226 -3.089346 14 1 0 -7.545173 12.403530 -1.981370 15 1 0 -6.101742 7.747127 -1.750392 16 6 0 -6.499454 11.035578 -0.602891 17 1 0 -5.625615 11.711891 -0.385711 18 1 0 -7.259486 11.236557 0.200482 19 6 0 -6.038884 9.586644 -0.535120 20 1 0 -4.936721 9.559113 -0.305398 21 1 0 -6.551907 9.058855 0.314297 22 1 0 -5.865214 8.954951 -3.941010 23 1 0 -6.601405 11.351416 -4.058531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408027 0.000000 3 O 2.359968 2.358521 0.000000 4 H 2.233740 1.092469 3.342906 0.000000 5 H 1.092884 2.231524 3.341511 2.692250 0.000000 6 C 2.329188 1.487577 1.408756 2.246918 3.342792 7 C 1.488225 2.327095 1.408091 3.345364 2.248482 8 O 3.538236 2.503022 2.234350 2.927393 4.528328 9 O 2.503630 3.535842 2.231138 4.531909 2.932063 10 C 2.166492 2.919791 3.696607 3.627514 2.426901 11 C 2.920162 2.175680 3.697174 2.427525 3.633744 12 C 2.630800 2.984354 4.525747 3.277818 2.648305 13 C 2.982845 2.635752 4.525803 2.644058 3.284111 14 H 3.665765 2.565737 4.094837 2.508936 4.410600 15 H 2.557657 3.664734 4.095565 4.405292 2.507272 16 C 3.184645 2.833866 3.323516 3.514874 4.057272 17 H 4.275232 3.888473 4.360850 4.439939 5.084451 18 H 3.386915 2.879180 2.722972 3.651527 4.412284 19 C 2.834618 3.195237 3.335261 4.059894 3.520743 20 H 3.887554 4.280681 4.381014 5.077431 4.443225 21 H 2.898476 3.416937 2.757723 4.436385 3.670550 22 H 3.262267 3.766709 5.400564 3.889092 2.900414 23 H 3.770765 3.270625 5.403340 2.901160 3.900998 6 7 8 9 10 6 C 0.000000 7 C 2.277232 0.000000 8 O 1.221067 3.405045 0.000000 9 O 3.403404 1.220361 4.434597 0.000000 10 C 3.765157 2.821015 4.842123 3.366332 0.000000 11 C 2.831639 3.759281 3.382063 4.831122 2.707818 12 C 4.179319 3.773558 5.168135 4.519646 1.390139 13 C 3.779747 4.174242 4.528855 5.159707 2.390946 14 H 2.955935 4.450143 3.119001 5.592287 3.798634 15 H 4.455394 2.947780 5.602183 3.105709 1.102535 16 C 2.942130 3.469392 3.483577 4.324906 2.518381 17 H 3.960755 4.555212 4.304170 5.326026 3.264720 18 H 2.403210 3.299553 2.700105 4.150633 3.288316 19 C 3.490859 2.938607 4.354526 3.468980 1.490221 20 H 4.578059 3.964994 5.359038 4.301471 2.117681 21 H 3.343299 2.418263 4.201436 2.693746 2.155559 22 H 5.085692 4.485451 6.111137 5.115230 2.169685 23 H 4.492409 5.085939 5.122786 6.109077 3.392072 11 12 13 14 15 11 C 0.000000 12 C 2.391167 0.000000 13 C 1.390460 1.397516 0.000000 14 H 1.102530 3.394600 2.168687 0.000000 15 H 3.798993 2.168560 3.394643 4.880464 0.000000 16 C 1.490470 2.889476 2.494697 2.205680 3.505545 17 H 2.120118 3.476085 2.984055 2.590211 4.220001 18 H 2.154929 3.832779 3.392224 2.490766 4.162019 19 C 2.518274 2.490838 2.886571 3.506478 2.205597 20 H 3.250915 2.965737 3.455132 4.207566 2.593949 21 H 3.300263 3.394090 3.839805 4.176543 2.487211 22 H 3.391318 1.099481 2.171174 4.307568 2.512686 23 H 2.169748 2.172263 1.099575 2.512417 4.309068 16 17 18 19 20 16 C 0.000000 17 H 1.126127 0.000000 18 H 1.124032 1.799750 0.000000 19 C 1.521883 2.170205 2.180182 0.000000 20 H 2.170388 2.261743 2.909463 1.126186 0.000000 21 H 2.179775 2.895968 2.292599 1.123950 1.800863 22 H 3.984257 4.505361 4.929672 3.468325 3.800629 23 H 3.471541 3.817292 4.311085 3.980612 4.479903 21 22 23 21 H 0.000000 22 H 4.311610 0.000000 23 H 4.937602 2.509747 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 0.286525 0.699773 -1.103651 2 6 0 0.297821 -0.708201 -1.098772 3 8 0 2.065373 0.012396 0.286551 4 1 0 -0.057963 -1.357871 -1.901789 5 1 0 -0.067593 1.334301 -1.919966 6 6 0 1.432328 -1.132796 -0.235352 7 6 0 1.412563 1.144348 -0.238085 8 8 0 1.909205 -2.208025 0.092483 9 8 0 1.871436 2.226411 0.090332 10 6 0 -1.377909 1.347269 0.122765 11 6 0 -1.364519 -1.360432 0.144130 12 6 0 -2.307798 0.681436 -0.667462 13 6 0 -2.300633 -0.716023 -0.656998 14 1 0 -1.200360 -2.446492 0.048749 15 1 0 -1.226368 2.433769 0.012602 16 6 0 -0.954463 -0.755118 1.442956 17 1 0 -1.667841 -1.129650 2.229708 18 1 0 0.064092 -1.126019 1.740325 19 6 0 -0.973957 0.766616 1.434414 20 1 0 -1.712067 1.131500 2.202754 21 1 0 0.029418 1.166312 1.745454 22 1 0 -2.919014 1.228144 -1.399845 23 1 0 -2.910164 -1.281480 -1.376579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211304 0.8818861 0.6764653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7436052036 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503547713547E-01 A.U. after 15 cycles Convg = 0.3704D-08 -V/T = 0.9997 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 -0.001200118 -0.001178914 -0.000278554 2 6 -0.000972096 0.001009127 -0.000808316 3 8 -0.001079622 0.000526548 0.001107359 4 1 0.000154668 0.000038575 -0.000111182 5 1 0.000555011 -0.000023536 0.000148906 6 6 -0.000590719 0.001961426 0.000308379 7 6 0.000273388 -0.001419678 -0.000003320 8 8 0.000679891 -0.000849605 -0.000300903 9 8 0.000463321 -0.000707233 0.000114817 10 6 0.001251380 -0.002359401 0.003416346 11 6 -0.000500292 0.002478438 0.002899909 12 6 0.000353064 0.001122829 -0.003654550 13 6 0.001408412 -0.000239356 -0.002314416 14 1 -0.000062030 -0.000063187 0.000087820 15 1 -0.000124021 -0.000045302 0.000101795 16 6 -0.000152384 0.000037740 -0.000374036 17 1 -0.000037880 0.000009746 -0.000190160 18 1 0.000096369 0.000018953 0.000051184 19 6 -0.000226549 -0.000053898 0.000154748 20 1 -0.000036980 -0.000022846 0.000034980 21 1 -0.000013001 0.000004899 -0.000040417 22 1 -0.000030693 -0.000015926 -0.000205395 23 1 -0.000209122 -0.000229398 -0.000144993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003654550 RMS 0.001029936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003964763 RMS 0.000513000 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.07590 -0.00167 0.00402 0.00499 0.00809 Eigenvalues --- 0.00937 0.01269 0.01436 0.01702 0.01882 Eigenvalues --- 0.01951 0.02604 0.02670 0.03066 0.03342 Eigenvalues --- 0.03494 0.03556 0.03668 0.03799 0.03844 Eigenvalues --- 0.04123 0.04385 0.04700 0.05336 0.06189 Eigenvalues --- 0.06749 0.07133 0.07410 0.07475 0.08399 Eigenvalues --- 0.08697 0.08944 0.09517 0.09901 0.10425 Eigenvalues --- 0.12265 0.12620 0.14607 0.16309 0.21575 Eigenvalues --- 0.26447 0.29106 0.29545 0.30556 0.32061 Eigenvalues --- 0.32245 0.32342 0.32963 0.33521 0.34951 Eigenvalues --- 0.36025 0.37358 0.37798 0.37868 0.37911 Eigenvalues --- 0.39749 0.40227 0.42623 0.50236 0.51425 Eigenvalues --- 0.61395 0.93399 0.949761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R10 D3 1 0.47046 0.46371 0.18890 0.17574 0.16098 D7 D4 D28 D12 R11 1 -0.16056 -0.15811 0.15795 -0.15419 0.15037 RFO step: Lambda0=2.070867643D-06 Lambda=-1.70922107D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03257575 RMS(Int)= 0.00047110 Iteration 2 RMS(Cart)= 0.00059858 RMS(Int)= 0.00009809 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66079 0.00205 0.00000 0.00595 0.00588 2.66666 R2 2.06525 -0.00017 0.00000 -0.00035 -0.00037 2.06489 R3 2.81234 0.00084 0.00000 0.00405 0.00403 2.81637 R4 4.09408 0.00088 0.00000 -0.02748 -0.02757 4.06651 R5 2.06447 -0.00002 0.00000 -0.00051 -0.00048 2.06398 R6 2.81111 0.00065 0.00000 -0.00004 0.00001 2.81112 R7 4.11144 0.00078 0.00000 0.02629 0.02634 4.13778 R8 2.66216 0.00102 0.00000 0.00286 0.00285 2.66502 R9 2.66091 0.00166 0.00000 0.00401 0.00397 2.66487 R10 4.58736 0.00019 0.00000 -0.04011 -0.04017 4.54718 R11 4.58618 0.00020 0.00000 -0.00196 -0.00194 4.58424 R12 2.30748 -0.00110 0.00000 -0.00180 -0.00180 2.30568 R13 2.30615 0.00072 0.00000 0.00041 0.00041 2.30656 R14 2.62698 0.00396 0.00000 0.01736 0.01739 2.64437 R15 2.08349 0.00003 0.00000 -0.00010 -0.00010 2.08339 R16 2.81611 0.00027 0.00000 -0.00062 -0.00057 2.81554 R17 2.62759 0.00311 0.00000 0.01196 0.01196 2.63955 R18 2.08348 -0.00003 0.00000 -0.00118 -0.00118 2.08230 R19 2.81658 -0.00013 0.00000 -0.00263 -0.00263 2.81395 R20 2.64092 0.00050 0.00000 -0.00150 -0.00147 2.63945 R21 2.07772 0.00017 0.00000 -0.00005 -0.00005 2.07767 R22 2.07790 0.00003 0.00000 -0.00061 -0.00061 2.07729 R23 2.12807 -0.00006 0.00000 0.00029 0.00029 2.12836 R24 2.12411 -0.00003 0.00000 -0.00042 -0.00042 2.12369 R25 2.87594 0.00075 0.00000 0.00137 0.00144 2.87738 R26 2.12818 -0.00003 0.00000 -0.00062 -0.00062 2.12756 R27 2.12396 -0.00003 0.00000 0.00032 0.00032 2.12428 A1 2.19662 0.00025 0.00000 0.00412 0.00418 2.20080 A2 1.86568 0.00014 0.00000 0.00028 0.00025 1.86593 A3 1.87870 -0.00008 0.00000 -0.00178 -0.00215 1.87654 A4 2.10151 -0.00024 0.00000 -0.00766 -0.00767 2.09384 A5 1.57117 -0.00028 0.00000 0.01233 0.01243 1.58360 A6 1.73430 0.00007 0.00000 -0.00659 -0.00642 1.72788 A7 2.20123 0.00023 0.00000 0.00357 0.00342 2.20465 A8 1.86873 -0.00018 0.00000 -0.00107 -0.00114 1.86759 A9 1.87090 0.00014 0.00000 0.00202 0.00164 1.87254 A10 2.10049 0.00001 0.00000 0.00649 0.00655 2.10705 A11 1.56360 -0.00026 0.00000 -0.03424 -0.03406 1.52955 A12 1.73713 0.00002 0.00000 0.01928 0.01941 1.75654 A13 1.88297 0.00014 0.00000 -0.00038 -0.00053 1.88244 A14 1.90256 0.00018 0.00000 0.00168 0.00163 1.90419 A15 2.35324 -0.00001 0.00000 0.00132 0.00130 2.35455 A16 2.02735 -0.00017 0.00000 -0.00309 -0.00311 2.02425 A17 1.90428 -0.00027 0.00000 -0.00137 -0.00150 1.90278 A18 2.35449 -0.00030 0.00000 -0.00460 -0.00455 2.34994 A19 2.02439 0.00057 0.00000 0.00593 0.00598 2.03037 A20 1.61978 0.00012 0.00000 0.00465 0.00464 1.62442 A21 1.70355 -0.00003 0.00000 0.00460 0.00471 1.70826 A22 1.74523 -0.00023 0.00000 0.00158 0.00146 1.74669 A23 2.10267 0.00000 0.00000 -0.00521 -0.00522 2.09744 A24 2.08867 -0.00017 0.00000 0.00153 0.00143 2.09010 A25 2.02046 0.00022 0.00000 -0.00072 -0.00066 2.01980 A26 1.61713 0.00012 0.00000 0.00483 0.00485 1.62198 A27 1.70330 0.00003 0.00000 0.00273 0.00280 1.70610 A28 1.73743 -0.00022 0.00000 -0.00427 -0.00441 1.73302 A29 2.10241 -0.00009 0.00000 0.00088 0.00089 2.10330 A30 2.09333 -0.00008 0.00000 -0.00538 -0.00548 2.08785 A31 2.02026 0.00020 0.00000 0.00312 0.00323 2.02349 A32 2.06152 -0.00041 0.00000 -0.00134 -0.00140 2.06012 A33 2.10872 0.00030 0.00000 -0.00166 -0.00162 2.10709 A34 2.10025 0.00012 0.00000 0.00299 0.00301 2.10326 A35 2.06144 -0.00005 0.00000 -0.00124 -0.00135 2.06010 A36 2.10821 0.00018 0.00000 0.00031 0.00034 2.10855 A37 2.10190 -0.00015 0.00000 0.00232 0.00236 2.10426 A38 1.87492 -0.00026 0.00000 -0.00540 -0.00527 1.86964 A39 1.92392 -0.00009 0.00000 0.00028 0.00038 1.92430 A40 1.97977 0.00049 0.00000 0.00137 0.00100 1.98077 A41 1.85403 0.00009 0.00000 0.00556 0.00551 1.85954 A42 1.90536 -0.00001 0.00000 -0.00201 -0.00190 1.90346 A43 1.92094 -0.00024 0.00000 0.00032 0.00043 1.92137 A44 1.98015 0.00027 0.00000 0.00144 0.00113 1.98128 A45 1.87192 -0.00010 0.00000 0.00317 0.00324 1.87516 A46 1.92517 -0.00007 0.00000 -0.00102 -0.00090 1.92427 A47 1.90555 -0.00005 0.00000 0.00135 0.00146 1.90701 A48 1.92047 -0.00010 0.00000 -0.00275 -0.00269 1.91778 A49 1.85571 0.00004 0.00000 -0.00225 -0.00229 1.85342 D1 -0.01642 0.00013 0.00000 -0.01828 -0.01830 -0.03472 D2 2.62697 0.00024 0.00000 0.00177 0.00181 2.62878 D3 -1.80545 0.00025 0.00000 0.02381 0.02386 -1.78160 D4 -2.64690 -0.00009 0.00000 -0.00930 -0.00936 -2.65626 D5 -0.00352 0.00002 0.00000 0.01074 0.01075 0.00723 D6 1.84725 0.00003 0.00000 0.03279 0.03280 1.88004 D7 1.78679 -0.00019 0.00000 -0.00128 -0.00137 1.78542 D8 -1.85301 -0.00008 0.00000 0.01877 0.01874 -1.83427 D9 -0.00225 -0.00006 0.00000 0.04081 0.04079 0.03854 D10 -0.01584 0.00011 0.00000 -0.02472 -0.02466 -0.04050 D11 3.11705 0.00020 0.00000 -0.03246 -0.03234 3.08471 D12 -2.67981 -0.00026 0.00000 -0.02030 -0.02035 -2.70016 D13 0.45309 -0.00017 0.00000 -0.02805 -0.02804 0.42505 D14 1.93517 0.00009 0.00000 -0.02916 -0.02944 1.90573 D15 -1.21512 0.00018 0.00000 -0.03690 -0.03712 -1.25224 D16 -1.03436 -0.00009 0.00000 -0.03405 -0.03409 -1.06845 D17 3.13257 -0.00011 0.00000 -0.03025 -0.03031 3.10225 D18 1.07383 -0.00028 0.00000 -0.03113 -0.03127 1.04256 D19 1.19855 0.00004 0.00000 -0.02508 -0.02505 1.17350 D20 -0.91770 0.00003 0.00000 -0.02128 -0.02127 -0.93898 D21 -2.97644 -0.00014 0.00000 -0.02216 -0.02223 -2.99867 D22 -2.97510 -0.00025 0.00000 -0.03116 -0.03114 -3.00624 D23 1.19183 -0.00026 0.00000 -0.02736 -0.02737 1.16447 D24 -0.86691 -0.00043 0.00000 -0.02824 -0.02833 -0.89523 D25 0.02177 -0.00014 0.00000 0.00655 0.00651 0.02828 D26 -3.11154 -0.00011 0.00000 0.02141 0.02134 -3.09020 D27 2.69963 0.00004 0.00000 0.02438 0.02436 2.72399 D28 -0.43368 0.00007 0.00000 0.03924 0.03919 -0.39449 D29 -1.92279 -0.00025 0.00000 -0.00295 -0.00270 -1.92549 D30 1.22709 -0.00022 0.00000 0.01190 0.01213 1.23922 D31 1.03824 0.00029 0.00000 -0.03484 -0.03478 1.00346 D32 -3.12948 0.00023 0.00000 -0.03268 -0.03258 3.12113 D33 -1.07290 0.00039 0.00000 -0.02974 -0.02955 -1.10245 D34 -1.19477 0.00012 0.00000 -0.02590 -0.02605 -1.22083 D35 0.92069 0.00005 0.00000 -0.02374 -0.02385 0.89684 D36 2.97727 0.00021 0.00000 -0.02080 -0.02082 2.95645 D37 2.98110 0.00015 0.00000 -0.02773 -0.02768 2.95342 D38 -1.18662 0.00009 0.00000 -0.02557 -0.02548 -1.21210 D39 0.86995 0.00025 0.00000 -0.02263 -0.02245 0.84750 D40 -0.03165 0.00021 0.00000 -0.02208 -0.02201 -0.05365 D41 3.10340 0.00018 0.00000 -0.03380 -0.03367 3.06973 D42 0.02948 -0.00020 0.00000 0.02876 0.02866 0.05814 D43 -3.10526 -0.00027 0.00000 0.03492 0.03481 -3.07045 D44 1.19705 0.00002 0.00000 0.00197 0.00186 1.19891 D45 -1.77451 -0.00001 0.00000 0.00174 0.00164 -1.77287 D46 2.95149 0.00006 0.00000 0.00935 0.00932 2.96081 D47 -0.02008 0.00002 0.00000 0.00912 0.00911 -0.01097 D48 -0.60367 0.00024 0.00000 -0.00293 -0.00289 -0.60656 D49 2.70795 0.00021 0.00000 -0.00316 -0.00311 2.70484 D50 -1.14329 0.00000 0.00000 -0.03706 -0.03695 -1.18024 D51 3.03422 -0.00004 0.00000 -0.04183 -0.04173 2.99249 D52 1.02035 0.00001 0.00000 -0.04040 -0.04035 0.98000 D53 0.58579 -0.00004 0.00000 -0.03020 -0.03018 0.55561 D54 -1.51989 -0.00008 0.00000 -0.03496 -0.03496 -1.55485 D55 2.74942 -0.00003 0.00000 -0.03354 -0.03358 2.71584 D56 -2.95057 0.00009 0.00000 -0.04299 -0.04296 -2.99353 D57 1.22693 0.00005 0.00000 -0.04776 -0.04774 1.17920 D58 -0.78694 0.00010 0.00000 -0.04633 -0.04636 -0.83329 D59 -1.19673 0.00011 0.00000 0.00707 0.00718 -1.18954 D60 1.78230 -0.00004 0.00000 0.01696 0.01704 1.79935 D61 -2.94922 0.00002 0.00000 0.00081 0.00082 -2.94841 D62 0.02980 -0.00012 0.00000 0.01070 0.01068 0.04048 D63 0.59416 -0.00009 0.00000 0.00404 0.00396 0.59812 D64 -2.71000 -0.00023 0.00000 0.01392 0.01382 -2.69618 D65 -3.01326 0.00001 0.00000 -0.04195 -0.04200 -3.05526 D66 -1.00036 -0.00008 0.00000 -0.03820 -0.03820 -1.03856 D67 1.16265 -0.00010 0.00000 -0.03655 -0.03661 1.12604 D68 1.54748 0.00002 0.00000 -0.04367 -0.04366 1.50383 D69 -2.72280 -0.00007 0.00000 -0.03992 -0.03985 -2.76265 D70 -0.55979 -0.00009 0.00000 -0.03827 -0.03826 -0.59805 D71 -1.21050 -0.00002 0.00000 -0.04021 -0.04024 -1.25075 D72 0.80240 -0.00011 0.00000 -0.03646 -0.03644 0.76596 D73 2.96541 -0.00014 0.00000 -0.03481 -0.03485 2.93056 D74 0.00094 -0.00006 0.00000 0.01578 0.01575 0.01669 D75 -2.97870 0.00004 0.00000 0.00612 0.00611 -2.97259 D76 2.97336 -0.00001 0.00000 0.01554 0.01550 2.98886 D77 -0.00628 0.00009 0.00000 0.00588 0.00586 -0.00042 D78 -0.01621 0.00001 0.00000 0.04695 0.04698 0.03077 D79 2.07037 0.00003 0.00000 0.05284 0.05285 2.12323 D80 -2.18240 -0.00002 0.00000 0.04935 0.04941 -2.13299 D81 -2.10622 0.00003 0.00000 0.05431 0.05434 -2.05188 D82 -0.01963 0.00005 0.00000 0.06020 0.06021 0.04057 D83 2.01078 0.00001 0.00000 0.05670 0.05676 2.06754 D84 2.14842 0.00007 0.00000 0.04857 0.04855 2.19697 D85 -2.04818 0.00009 0.00000 0.05447 0.05442 -1.99376 D86 -0.01777 0.00004 0.00000 0.05097 0.05097 0.03320 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.138100 0.001800 NO RMS Displacement 0.032554 0.001200 NO Predicted change in Energy=-1.948416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.406890 8.840013 -1.908057 2 6 0 -8.833239 10.184570 -1.949330 3 8 0 -9.260855 9.377137 0.227827 4 1 0 -9.161312 10.732238 -2.835534 5 1 0 -8.374223 8.148778 -2.753693 6 6 0 -9.390390 10.505671 -0.607925 7 6 0 -8.711962 8.330270 -0.541214 8 8 0 -9.926982 11.481370 -0.109170 9 8 0 -8.604341 7.248992 0.014726 10 6 0 -6.258040 8.845099 -1.793598 11 6 0 -7.037155 11.436975 -1.951554 12 6 0 -6.119064 9.501129 -3.021796 13 6 0 -6.530529 10.833303 -3.104778 14 1 0 -7.538973 12.416408 -2.007129 15 1 0 -6.107690 7.754917 -1.727529 16 6 0 -6.482261 11.064029 -0.621007 17 1 0 -5.580810 11.715412 -0.443265 18 1 0 -7.219609 11.309637 0.190747 19 6 0 -6.066327 9.602451 -0.524928 20 1 0 -4.973952 9.543858 -0.258780 21 1 0 -6.620893 9.101592 0.314857 22 1 0 -5.849549 8.942628 -3.929670 23 1 0 -6.589815 11.340438 -4.078255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411137 0.000000 3 O 2.362151 2.361105 0.000000 4 H 2.238276 1.092213 3.351177 0.000000 5 H 1.092691 2.236547 3.344315 2.701939 0.000000 6 C 2.330672 1.487580 1.410266 2.250790 3.345424 7 C 1.490358 2.331507 1.410190 3.351905 2.245455 8 O 3.538848 2.502830 2.232731 2.929252 4.528878 9 O 2.503483 3.539424 2.237280 4.535107 2.920053 10 C 2.151902 2.906902 3.658704 3.616063 2.425876 11 C 2.936371 2.189621 3.733292 2.406267 3.639150 12 C 2.628999 2.997335 4.521755 3.287187 2.643194 13 C 2.987653 2.656762 4.547675 2.646455 3.275537 14 H 3.681534 2.580613 4.146935 2.480860 4.412218 15 H 2.548793 3.658008 4.049378 4.406442 2.518990 16 C 3.210443 2.839892 3.359569 3.491637 4.077568 17 H 4.289553 3.897436 4.411419 4.416966 5.085481 18 H 3.451617 2.906804 2.811159 3.641700 4.471453 19 C 2.823579 3.166005 3.289744 4.024209 3.522349 20 H 3.873058 4.261756 4.317651 5.058250 4.442148 21 H 2.863487 3.345723 2.655729 4.363222 3.660331 22 H 3.261509 3.790325 5.395422 3.920154 2.896049 23 H 3.776724 3.301711 5.434274 2.920078 3.889122 6 7 8 9 10 6 C 0.000000 7 C 2.279711 0.000000 8 O 1.220113 3.404756 0.000000 9 O 3.407569 1.220579 4.435961 0.000000 10 C 3.738307 2.802721 4.821655 3.364925 0.000000 11 C 2.865376 3.800743 3.427455 4.884826 2.711050 12 C 4.187774 3.774562 5.187002 4.524288 1.399343 13 C 3.810567 4.194720 4.574883 5.184523 2.397164 14 H 3.006066 4.496813 3.190475 5.650229 3.800083 15 H 4.426769 2.919008 5.576068 3.086208 1.102483 16 C 2.961275 3.528650 3.507457 4.411563 2.519701 17 H 4.000436 4.612255 4.365274 5.412984 3.243568 18 H 2.448781 3.411673 2.729343 4.293868 3.306991 19 C 3.445591 2.935660 4.313682 3.503072 1.489919 20 H 4.533422 3.940214 5.320606 4.303596 2.119625 21 H 3.239302 2.387544 4.095530 2.730617 2.154770 22 H 5.100456 4.477725 6.137336 5.100543 2.176966 23 H 4.536876 5.106395 5.187502 6.127865 3.399477 11 12 13 14 15 11 C 0.000000 12 C 2.394955 0.000000 13 C 1.396788 1.396738 0.000000 14 H 1.101907 3.397726 2.174399 0.000000 15 H 3.804162 2.173595 3.398833 4.884286 0.000000 16 C 1.489077 2.887621 2.494931 2.206106 3.509262 17 H 2.115043 3.441161 2.960361 2.602206 4.196720 18 H 2.153824 3.847380 3.400325 2.481451 4.189533 19 C 2.518580 2.499479 2.895877 3.504848 2.204846 20 H 3.272030 2.991214 3.490745 4.229374 2.577381 21 H 3.280839 3.397752 3.834174 4.150000 2.499650 22 H 3.397811 1.099453 2.172287 4.314795 2.515298 23 H 2.175383 2.172733 1.099253 2.519558 4.314431 16 17 18 19 20 16 C 0.000000 17 H 1.126280 0.000000 18 H 1.123811 1.803410 0.000000 19 C 1.522644 2.169561 2.180994 0.000000 20 H 2.171895 2.262290 2.891890 1.125855 0.000000 21 H 2.178583 2.913516 2.291141 1.124119 1.799187 22 H 3.980944 4.462687 4.945466 3.474857 3.821463 23 H 3.469946 3.791022 4.315318 3.990084 4.519635 21 22 23 21 H 0.000000 22 H 4.316973 0.000000 23 H 4.930804 2.513874 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 -0.302809 -0.713462 -1.087022 2 6 0 -0.285164 0.697495 -1.101100 3 8 0 -2.059494 0.029819 0.306302 4 1 0 0.096779 1.331658 -1.904148 5 1 0 0.036250 -1.369577 -1.892332 6 6 0 -1.408724 1.155241 -0.240300 7 6 0 -1.446155 -1.124103 -0.223713 8 8 0 -1.875647 2.241422 0.061145 9 8 0 -1.942978 -2.193934 0.090041 10 6 0 1.318362 -1.369041 0.167052 11 6 0 1.430613 1.338818 0.098589 12 6 0 2.288110 -0.770179 -0.644806 13 6 0 2.338190 0.625010 -0.687411 14 1 0 1.308032 2.425611 -0.035780 15 1 0 1.132269 -2.453626 0.099875 16 6 0 1.015806 0.795216 1.421382 17 1 0 1.780512 1.136306 2.174634 18 1 0 0.034570 1.243734 1.735959 19 6 0 0.930148 -0.724685 1.453113 20 1 0 1.620721 -1.119073 2.250056 21 1 0 -0.106086 -1.043039 1.750625 22 1 0 2.880838 -1.371716 -1.348813 23 1 0 2.970801 1.139402 -1.424678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212508 0.8758441 0.6722613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2322954671 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501508147912E-01 A.U. after 19 cycles Convg = 0.4408D-08 -V/T = 0.9997 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 -0.000435776 0.000511522 0.001257324 2 6 0.002349105 0.000409289 -0.000190493 3 8 -0.000567183 -0.001579284 -0.000943007 4 1 -0.001070080 -0.000675255 0.000127249 5 1 0.000164842 0.000313583 -0.000437588 6 6 0.000439566 -0.000806826 -0.001010327 7 6 -0.000676486 0.000695755 -0.000247213 8 8 0.000536118 0.001157729 0.000526372 9 8 0.000476401 0.000955506 0.000278526 10 6 0.000591260 0.001401494 -0.003680007 11 6 0.000153725 -0.001997182 -0.001920457 12 6 -0.001166385 -0.000382113 0.003303100 13 6 -0.000070954 0.000218510 0.003037652 14 1 -0.000095503 -0.000152065 -0.000152520 15 1 -0.000266964 -0.000036519 -0.000009139 16 6 0.000181860 -0.000475966 -0.000419521 17 1 -0.000131299 0.000145511 0.000391251 18 1 -0.000066160 -0.000157846 -0.000074357 19 6 -0.000217164 0.000515248 -0.000022159 20 1 0.000102490 0.000217449 -0.000153767 21 1 0.000274780 -0.000077350 0.000134126 22 1 -0.000095820 0.000020438 0.000199251 23 1 -0.000410375 -0.000221628 0.000005701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680007 RMS 0.000979417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003877149 RMS 0.000505879 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 24 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Eigenvalues --- -0.07554 0.00149 0.00410 0.00754 0.00816 Eigenvalues --- 0.00936 0.01290 0.01486 0.01703 0.01880 Eigenvalues --- 0.01947 0.02603 0.02676 0.03074 0.03347 Eigenvalues --- 0.03491 0.03554 0.03672 0.03801 0.03846 Eigenvalues --- 0.04127 0.04386 0.04698 0.05333 0.06188 Eigenvalues --- 0.06748 0.07133 0.07406 0.07475 0.08402 Eigenvalues --- 0.08704 0.08960 0.09516 0.09901 0.10429 Eigenvalues --- 0.12280 0.12628 0.14623 0.16312 0.21584 Eigenvalues --- 0.26448 0.29108 0.29555 0.30628 0.32110 Eigenvalues --- 0.32245 0.32345 0.33002 0.33558 0.35015 Eigenvalues --- 0.36136 0.37359 0.37752 0.37895 0.37945 Eigenvalues --- 0.39749 0.40314 0.42810 0.50313 0.51565 Eigenvalues --- 0.61586 0.93442 0.949891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R10 D7 1 0.46789 0.46481 0.19038 0.17280 -0.16429 D3 D4 D28 D12 R11 1 0.16134 -0.15938 0.15905 -0.15528 0.14619 RFO step: Lambda0=4.399843637D-07 Lambda=-5.10880180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02699702 RMS(Int)= 0.00034016 Iteration 2 RMS(Cart)= 0.00043308 RMS(Int)= 0.00008202 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66666 -0.00134 0.00000 -0.00110 -0.00116 2.66550 R2 2.06489 0.00016 0.00000 -0.00041 -0.00039 2.06449 R3 2.81637 -0.00063 0.00000 -0.00394 -0.00396 2.81241 R4 4.06651 -0.00018 0.00000 0.03635 0.03635 4.10286 R5 2.06398 -0.00005 0.00000 0.00074 0.00077 2.06475 R6 2.81112 -0.00089 0.00000 0.00180 0.00183 2.81295 R7 4.13778 -0.00119 0.00000 -0.03868 -0.03864 4.09915 R8 2.66502 0.00003 0.00000 -0.00109 -0.00110 2.66392 R9 2.66487 -0.00124 0.00000 -0.00068 -0.00072 2.66416 R10 4.54718 -0.00017 0.00000 0.02880 0.02874 4.57592 R11 4.58424 -0.00004 0.00000 -0.00331 -0.00335 4.58089 R12 2.30568 0.00091 0.00000 0.00071 0.00071 2.30639 R13 2.30656 -0.00068 0.00000 0.00007 0.00007 2.30663 R14 2.64437 -0.00388 0.00000 -0.00779 -0.00775 2.63662 R15 2.08339 0.00000 0.00000 -0.00046 -0.00046 2.08293 R16 2.81554 0.00005 0.00000 -0.00056 -0.00054 2.81500 R17 2.63955 -0.00312 0.00000 -0.00300 -0.00302 2.63653 R18 2.08230 -0.00008 0.00000 0.00058 0.00058 2.08289 R19 2.81395 -0.00035 0.00000 0.00126 0.00129 2.81524 R20 2.63945 -0.00100 0.00000 -0.00040 -0.00038 2.63907 R21 2.07767 -0.00020 0.00000 0.00004 0.00004 2.07771 R22 2.07729 -0.00009 0.00000 0.00038 0.00038 2.07767 R23 2.12836 0.00004 0.00000 -0.00028 -0.00028 2.12809 R24 2.12369 -0.00004 0.00000 0.00042 0.00042 2.12411 R25 2.87738 -0.00082 0.00000 -0.00103 -0.00097 2.87641 R26 2.12756 0.00005 0.00000 0.00052 0.00052 2.12808 R27 2.12428 0.00000 0.00000 -0.00012 -0.00012 2.12415 A1 2.20080 -0.00029 0.00000 -0.00092 -0.00097 2.19984 A2 1.86593 0.00002 0.00000 0.00179 0.00169 1.86762 A3 1.87654 -0.00013 0.00000 -0.00172 -0.00202 1.87453 A4 2.09384 0.00030 0.00000 0.00722 0.00724 2.10108 A5 1.58360 0.00002 0.00000 -0.01942 -0.01936 1.56424 A6 1.72788 0.00009 0.00000 0.00868 0.00885 1.73672 A7 2.20465 -0.00020 0.00000 -0.00558 -0.00588 2.19877 A8 1.86759 0.00025 0.00000 -0.00074 -0.00081 1.86678 A9 1.87254 -0.00003 0.00000 0.00353 0.00326 1.87580 A10 2.10705 -0.00010 0.00000 -0.00544 -0.00542 2.10163 A11 1.52955 0.00049 0.00000 0.03356 0.03374 1.56328 A12 1.75654 -0.00045 0.00000 -0.01714 -0.01703 1.73951 A13 1.88244 -0.00005 0.00000 0.00157 0.00128 1.88372 A14 1.90419 -0.00028 0.00000 -0.00061 -0.00078 1.90341 A15 2.35455 -0.00005 0.00000 -0.00154 -0.00152 2.35303 A16 2.02425 0.00034 0.00000 0.00246 0.00249 2.02674 A17 1.90278 0.00009 0.00000 0.00051 0.00028 1.90306 A18 2.34994 0.00045 0.00000 0.00311 0.00319 2.35312 A19 2.03037 -0.00053 0.00000 -0.00344 -0.00337 2.02700 A20 1.62442 -0.00033 0.00000 -0.00703 -0.00704 1.61738 A21 1.70826 -0.00002 0.00000 -0.00478 -0.00470 1.70356 A22 1.74669 0.00027 0.00000 -0.00431 -0.00440 1.74229 A23 2.09744 0.00022 0.00000 0.00525 0.00518 2.10263 A24 2.09010 -0.00007 0.00000 -0.00057 -0.00065 2.08945 A25 2.01980 -0.00010 0.00000 0.00201 0.00201 2.02181 A26 1.62198 -0.00035 0.00000 -0.00279 -0.00279 1.61918 A27 1.70610 -0.00030 0.00000 -0.00193 -0.00188 1.70422 A28 1.73302 0.00061 0.00000 0.00898 0.00891 1.74192 A29 2.10330 0.00012 0.00000 -0.00114 -0.00113 2.10216 A30 2.08785 -0.00013 0.00000 0.00087 0.00082 2.08868 A31 2.02349 0.00003 0.00000 -0.00133 -0.00129 2.02220 A32 2.06012 0.00039 0.00000 0.00105 0.00106 2.06118 A33 2.10709 -0.00028 0.00000 0.00093 0.00093 2.10803 A34 2.10326 -0.00010 0.00000 -0.00178 -0.00180 2.10146 A35 2.06010 0.00041 0.00000 0.00162 0.00153 2.06162 A36 2.10855 -0.00021 0.00000 -0.00087 -0.00089 2.10766 A37 2.10426 -0.00023 0.00000 -0.00299 -0.00301 2.10126 A38 1.86964 0.00020 0.00000 0.00316 0.00318 1.87282 A39 1.92430 0.00013 0.00000 -0.00013 -0.00008 1.92423 A40 1.98077 -0.00037 0.00000 0.00073 0.00061 1.98138 A41 1.85954 -0.00013 0.00000 -0.00433 -0.00435 1.85520 A42 1.90346 0.00004 0.00000 0.00203 0.00208 1.90554 A43 1.92137 0.00014 0.00000 -0.00163 -0.00162 1.91975 A44 1.98128 -0.00022 0.00000 0.00019 0.00005 1.98133 A45 1.87516 0.00013 0.00000 -0.00183 -0.00179 1.87337 A46 1.92427 0.00006 0.00000 -0.00044 -0.00041 1.92386 A47 1.90701 -0.00002 0.00000 -0.00164 -0.00161 1.90540 A48 1.91778 0.00011 0.00000 0.00216 0.00219 1.91998 A49 1.85342 -0.00005 0.00000 0.00155 0.00153 1.85495 D1 -0.03472 0.00045 0.00000 0.03725 0.03718 0.00246 D2 2.62878 0.00034 0.00000 0.01080 0.01082 2.63960 D3 -1.78160 -0.00008 0.00000 -0.00735 -0.00736 -1.78895 D4 -2.65626 0.00028 0.00000 0.01913 0.01904 -2.63722 D5 0.00723 0.00016 0.00000 -0.00732 -0.00732 -0.00008 D6 1.88004 -0.00025 0.00000 -0.02547 -0.02549 1.85455 D7 1.78542 0.00022 0.00000 0.00934 0.00922 1.79463 D8 -1.83427 0.00011 0.00000 -0.01711 -0.01714 -1.85142 D9 0.03854 -0.00030 0.00000 -0.03526 -0.03532 0.00322 D10 -0.04050 0.00006 0.00000 0.02946 0.02949 -0.01101 D11 3.08471 0.00031 0.00000 0.04353 0.04362 3.12833 D12 -2.70016 0.00010 0.00000 0.01544 0.01539 -2.68478 D13 0.42505 0.00035 0.00000 0.02951 0.02952 0.45457 D14 1.90573 -0.00004 0.00000 0.03149 0.03127 1.93701 D15 -1.25224 0.00020 0.00000 0.04556 0.04541 -1.20683 D16 -1.06845 0.00040 0.00000 0.02925 0.02913 -1.03932 D17 3.10225 0.00025 0.00000 0.02596 0.02584 3.12809 D18 1.04256 0.00029 0.00000 0.02625 0.02610 1.06865 D19 1.17350 0.00006 0.00000 0.01977 0.01979 1.19329 D20 -0.93898 -0.00009 0.00000 0.01647 0.01650 -0.92248 D21 -2.99867 -0.00005 0.00000 0.01677 0.01676 -2.98192 D22 -3.00624 0.00039 0.00000 0.02434 0.02434 -2.98190 D23 1.16447 0.00023 0.00000 0.02104 0.02105 1.18552 D24 -0.89523 0.00027 0.00000 0.02134 0.02131 -0.87392 D25 0.02828 -0.00035 0.00000 -0.01710 -0.01713 0.01115 D26 -3.09020 -0.00043 0.00000 -0.03522 -0.03526 -3.12546 D27 2.72399 -0.00050 0.00000 -0.04190 -0.04197 2.68202 D28 -0.39449 -0.00058 0.00000 -0.06003 -0.06010 -0.45459 D29 -1.92549 -0.00022 0.00000 -0.01378 -0.01360 -1.93909 D30 1.23922 -0.00030 0.00000 -0.03191 -0.03173 1.20749 D31 1.00346 -0.00014 0.00000 0.02985 0.02996 1.03342 D32 3.12113 -0.00013 0.00000 0.02788 0.02802 -3.13404 D33 -1.10245 -0.00003 0.00000 0.02816 0.02834 -1.07411 D34 -1.22083 -0.00010 0.00000 0.02304 0.02285 -1.19797 D35 0.89684 -0.00009 0.00000 0.02106 0.02091 0.91775 D36 2.95645 0.00001 0.00000 0.02135 0.02123 2.97768 D37 2.95342 -0.00006 0.00000 0.02317 0.02317 2.97658 D38 -1.21210 -0.00005 0.00000 0.02120 0.02122 -1.19088 D39 0.84750 0.00005 0.00000 0.02148 0.02155 0.86905 D40 -0.05365 0.00039 0.00000 0.03556 0.03561 -0.01805 D41 3.06973 0.00046 0.00000 0.04979 0.04988 3.11961 D42 0.05814 -0.00029 0.00000 -0.04008 -0.04015 0.01799 D43 -3.07045 -0.00049 0.00000 -0.05131 -0.05137 -3.12183 D44 1.19891 0.00014 0.00000 -0.00193 -0.00202 1.19689 D45 -1.77287 0.00011 0.00000 -0.00306 -0.00313 -1.77600 D46 2.96081 -0.00004 0.00000 -0.01088 -0.01094 2.94987 D47 -0.01097 -0.00007 0.00000 -0.01201 -0.01205 -0.02302 D48 -0.60656 0.00004 0.00000 0.00743 0.00744 -0.59913 D49 2.70484 0.00001 0.00000 0.00630 0.00633 2.71117 D50 -1.18024 0.00019 0.00000 0.02822 0.02826 -1.15198 D51 2.99249 0.00027 0.00000 0.03144 0.03148 3.02397 D52 0.98000 0.00022 0.00000 0.03085 0.03087 1.01087 D53 0.55561 -0.00006 0.00000 0.01711 0.01710 0.57270 D54 -1.55485 0.00001 0.00000 0.02034 0.02032 -1.53453 D55 2.71584 -0.00003 0.00000 0.01974 0.01971 2.73555 D56 -2.99353 0.00010 0.00000 0.03544 0.03544 -2.95809 D57 1.17920 0.00017 0.00000 0.03866 0.03866 1.21786 D58 -0.83329 0.00012 0.00000 0.03807 0.03805 -0.79524 D59 -1.18954 -0.00026 0.00000 -0.00682 -0.00675 -1.19629 D60 1.79935 -0.00053 0.00000 -0.02360 -0.02356 1.77579 D61 -2.94841 0.00029 0.00000 -0.00267 -0.00267 -2.95107 D62 0.04048 0.00002 0.00000 -0.01946 -0.01948 0.02100 D63 0.59812 0.00022 0.00000 0.00214 0.00212 0.60023 D64 -2.69618 -0.00005 0.00000 -0.01464 -0.01470 -2.71087 D65 -3.05526 0.00010 0.00000 0.03041 0.03037 -3.02489 D66 -1.03856 0.00012 0.00000 0.02697 0.02694 -1.01161 D67 1.12604 0.00013 0.00000 0.02526 0.02520 1.15124 D68 1.50383 0.00017 0.00000 0.02808 0.02809 1.53191 D69 -2.76265 0.00020 0.00000 0.02464 0.02466 -2.73799 D70 -0.59805 0.00021 0.00000 0.02293 0.02292 -0.57514 D71 -1.25075 0.00009 0.00000 0.03266 0.03265 -1.21810 D72 0.76596 0.00012 0.00000 0.02922 0.02922 0.79518 D73 2.93056 0.00013 0.00000 0.02751 0.02748 2.95804 D74 0.01669 -0.00015 0.00000 -0.01699 -0.01700 -0.00031 D75 -2.97259 0.00011 0.00000 -0.00044 -0.00044 -2.97303 D76 2.98886 -0.00014 0.00000 -0.01558 -0.01562 2.97324 D77 -0.00042 0.00012 0.00000 0.00097 0.00094 0.00052 D78 0.03077 -0.00008 0.00000 -0.02919 -0.02920 0.00157 D79 2.12323 -0.00007 0.00000 -0.03255 -0.03256 2.09066 D80 -2.13299 -0.00008 0.00000 -0.03041 -0.03040 -2.16339 D81 -2.05188 -0.00013 0.00000 -0.03506 -0.03507 -2.08695 D82 0.04057 -0.00012 0.00000 -0.03842 -0.03843 0.00215 D83 2.06754 -0.00012 0.00000 -0.03628 -0.03626 2.03128 D84 2.19697 -0.00008 0.00000 -0.03008 -0.03011 2.16686 D85 -1.99376 -0.00006 0.00000 -0.03344 -0.03347 -2.02723 D86 0.03320 -0.00007 0.00000 -0.03130 -0.03130 0.00190 Item Value Threshold Converged? Maximum Force 0.003877 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.110100 0.001800 NO RMS Displacement 0.026996 0.001200 NO Predicted change in Energy=-2.731556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409859 8.840329 -1.901900 2 6 0 -8.828542 10.185706 -1.967044 3 8 0 -9.298199 9.404835 0.210788 4 1 0 -9.167443 10.709824 -2.863852 5 1 0 -8.365242 8.139773 -2.739007 6 6 0 -9.395206 10.529101 -0.634097 7 6 0 -8.718134 8.354473 -0.529369 8 8 0 -9.903467 11.525712 -0.146209 9 8 0 -8.583190 7.293158 0.058257 10 6 0 -6.240930 8.839250 -1.803969 11 6 0 -7.047994 11.424254 -1.935920 12 6 0 -6.120434 9.503917 -3.024787 13 6 0 -6.536004 10.835468 -3.092535 14 1 0 -7.550215 12.404253 -1.983403 15 1 0 -6.098069 7.747887 -1.745235 16 6 0 -6.495489 11.040884 -0.606576 17 1 0 -5.615369 11.713302 -0.403056 18 1 0 -7.246920 11.251374 0.202434 19 6 0 -6.043512 9.589312 -0.532183 20 1 0 -4.944171 9.556216 -0.290269 21 1 0 -6.568073 9.066035 0.313106 22 1 0 -5.860633 8.954767 -3.941183 23 1 0 -6.607767 11.347087 -4.063047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410524 0.000000 3 O 2.360353 2.360782 0.000000 4 H 2.234793 1.092620 3.342680 0.000000 5 H 1.092482 2.235266 3.342467 2.695232 0.000000 6 C 2.330276 1.488549 1.409686 2.248632 3.346694 7 C 1.488265 2.330775 1.409811 3.346546 2.247917 8 O 3.539011 2.503302 2.234259 2.931380 4.533577 9 O 2.503198 3.539615 2.234655 4.533617 2.930690 10 C 2.171139 2.921519 3.704865 3.631374 2.424101 11 C 2.921045 2.169176 3.708077 2.421473 3.628761 12 C 2.634898 2.986219 4.536183 3.280911 2.642295 13 C 2.984882 2.635271 4.537442 2.644344 3.276868 14 H 3.667041 2.560535 4.106876 2.502340 4.406926 15 H 2.561707 3.667103 4.100285 4.409697 2.506239 16 C 3.191414 2.832903 3.346629 3.513436 4.057054 17 H 4.278982 3.886399 4.389654 4.436183 5.078246 18 H 3.404966 2.888567 2.759986 3.658387 4.425470 19 C 2.834907 3.189186 3.343505 4.056004 3.515916 20 H 3.888553 4.277403 4.385378 5.078402 4.439185 21 H 2.889528 3.400363 2.752970 4.421745 3.661035 22 H 3.266546 3.771063 5.409093 3.895620 2.895256 23 H 3.768545 3.267090 5.410771 2.897605 3.889559 6 7 8 9 10 6 C 0.000000 7 C 2.280000 0.000000 8 O 1.220491 3.407136 0.000000 9 O 3.407352 1.220617 4.438406 0.000000 10 C 3.764792 2.827747 4.835228 3.368155 0.000000 11 C 2.829391 3.767135 3.371512 4.837305 2.711274 12 C 4.182169 3.781055 5.165773 4.523028 1.395241 13 C 3.783229 4.181728 4.527371 5.163954 2.394234 14 H 2.956488 4.458584 3.112060 5.599885 3.802061 15 H 4.454311 2.951444 5.595525 3.104060 1.102239 16 C 2.944663 3.487537 3.472940 4.341192 2.519076 17 H 3.967731 4.574368 4.299878 5.344010 3.257922 18 H 2.415905 3.330472 2.693336 4.180177 3.294846 19 C 3.482448 2.945919 4.335652 3.474321 1.489633 20 H 4.569074 3.967891 5.338004 4.299461 2.118233 21 H 3.321210 2.416371 4.169632 2.696060 2.154173 22 H 5.090045 4.490672 6.111963 5.115543 2.173857 23 H 4.494065 5.088838 5.122028 6.109156 3.395180 11 12 13 14 15 11 C 0.000000 12 C 2.394513 0.000000 13 C 1.395192 1.396537 0.000000 14 H 1.102216 3.397161 2.172530 0.000000 15 H 3.801893 2.172877 3.397081 4.883359 0.000000 16 C 1.489762 2.889754 2.494761 2.206099 3.506895 17 H 2.117932 3.465537 2.975141 2.592015 4.214138 18 H 2.154534 3.838949 3.396351 2.489780 4.169855 19 C 2.519221 2.495252 2.889784 3.507148 2.205746 20 H 3.259418 2.977233 3.467436 4.215387 2.591999 21 H 3.293879 3.396123 3.838009 4.169203 2.489013 22 H 3.395478 1.099474 2.171028 4.311211 2.516967 23 H 2.173574 2.170888 1.099454 2.516094 4.311181 16 17 18 19 20 16 C 0.000000 17 H 1.126134 0.000000 18 H 1.124033 1.800543 0.000000 19 C 1.522130 2.170556 2.179519 0.000000 20 H 2.170456 2.261912 2.901546 1.126130 0.000000 21 H 2.179704 2.903197 2.291023 1.124054 1.800388 22 H 3.984286 4.493107 4.936168 3.472373 3.811931 23 H 3.471824 3.809791 4.314164 3.984364 4.495401 21 22 23 21 H 0.000000 22 H 4.314142 0.000000 23 H 4.935128 2.509234 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 -0.292497 -0.705352 -1.099680 2 6 0 -0.291432 0.705172 -1.099583 3 8 0 -2.076363 0.000446 0.275434 4 1 0 0.066655 1.346882 -1.908162 5 1 0 0.066288 -1.348350 -1.906739 6 6 0 -1.424619 1.140144 -0.237920 7 6 0 -1.425759 -1.139855 -0.238370 8 8 0 -1.886350 2.219384 0.096209 9 8 0 -1.886975 -2.219022 0.097167 10 6 0 1.368495 -1.356043 0.137880 11 6 0 1.372345 1.355220 0.131111 12 6 0 2.305859 -0.702111 -0.662382 13 6 0 2.307838 0.694421 -0.665606 14 1 0 1.216988 2.441348 0.025897 15 1 0 1.208495 -2.441989 0.037624 16 6 0 0.967655 0.764379 1.437450 17 1 0 1.696010 1.134493 2.212494 18 1 0 -0.042264 1.151572 1.743384 19 6 0 0.964359 -0.757743 1.440845 20 1 0 1.689476 -1.127400 2.219131 21 1 0 -0.047741 -1.139443 1.746551 22 1 0 2.913445 -1.261100 -1.388478 23 1 0 2.916685 1.248124 -1.394658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197394 0.8807320 0.6752836 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5312809314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504171612669E-01 A.U. after 15 cycles Convg = 0.4666D-08 -V/T = 0.9997 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 0.000273103 0.000176664 0.000227324 2 6 0.000206435 -0.000141896 0.000223145 3 8 -0.000000420 -0.000097729 -0.000073657 4 1 -0.000077032 -0.000064778 0.000031584 5 1 -0.000080019 0.000043135 -0.000075439 6 6 0.000004409 -0.000260149 -0.000324734 7 6 0.000040734 0.000175059 -0.000078883 8 8 0.000060690 0.000025991 0.000104937 9 8 -0.000078075 0.000262141 -0.000027064 10 6 -0.000156313 0.000306028 -0.000755595 11 6 0.000175218 -0.000439876 -0.000498761 12 6 -0.000073531 -0.000184943 0.000750780 13 6 -0.000223237 0.000129032 0.000491881 14 1 -0.000061509 -0.000031465 0.000009761 15 1 -0.000045468 0.000003924 -0.000044425 16 6 -0.000001948 -0.000026858 -0.000012090 17 1 0.000026981 -0.000023558 0.000023346 18 1 0.000005100 0.000043465 -0.000011043 19 6 -0.000039748 0.000080155 -0.000025890 20 1 0.000013723 0.000017330 -0.000019668 21 1 0.000009949 -0.000010476 0.000009205 22 1 0.000004785 -0.000025391 0.000057281 23 1 0.000016173 0.000044193 0.000018005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755595 RMS 0.000198412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000806747 RMS 0.000103066 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.07378 0.00091 0.00371 0.00781 0.00835 Eigenvalues --- 0.00942 0.01198 0.01610 0.01710 0.01872 Eigenvalues --- 0.01885 0.02623 0.02652 0.03042 0.03416 Eigenvalues --- 0.03492 0.03558 0.03675 0.03796 0.03839 Eigenvalues --- 0.04120 0.04369 0.04684 0.05210 0.06189 Eigenvalues --- 0.06714 0.07150 0.07359 0.07472 0.08434 Eigenvalues --- 0.08696 0.08938 0.09489 0.09904 0.10428 Eigenvalues --- 0.12200 0.12567 0.14690 0.16287 0.21575 Eigenvalues --- 0.26518 0.29127 0.29598 0.30744 0.32179 Eigenvalues --- 0.32245 0.32352 0.33065 0.33639 0.35096 Eigenvalues --- 0.36280 0.37362 0.37832 0.37914 0.38043 Eigenvalues --- 0.39751 0.40391 0.42991 0.50540 0.51841 Eigenvalues --- 0.61989 0.93503 0.950971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R10 D28 1 0.47021 0.46052 0.19230 0.17323 0.16266 D4 D7 D3 D12 R11 1 -0.15958 -0.15918 0.15893 -0.15729 0.15190 RFO step: Lambda0=8.281459096D-08 Lambda=-7.20467828D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207414 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 -0.00037 0.00000 -0.00122 -0.00122 2.66429 R2 2.06449 0.00006 0.00000 0.00021 0.00021 2.06471 R3 2.81241 -0.00019 0.00000 -0.00046 -0.00046 2.81195 R4 4.10286 -0.00018 0.00000 -0.00150 -0.00150 4.10136 R5 2.06475 -0.00002 0.00000 -0.00012 -0.00012 2.06463 R6 2.81295 -0.00025 0.00000 -0.00120 -0.00120 2.81175 R7 4.09915 -0.00013 0.00000 0.00170 0.00170 4.10085 R8 2.66392 -0.00016 0.00000 0.00007 0.00007 2.66399 R9 2.66416 -0.00024 0.00000 -0.00055 -0.00055 2.66361 R10 4.57592 -0.00002 0.00000 -0.00006 -0.00006 4.57586 R11 4.58089 -0.00007 0.00000 -0.00268 -0.00268 4.57821 R12 2.30639 0.00004 0.00000 0.00010 0.00010 2.30649 R13 2.30663 -0.00025 0.00000 -0.00025 -0.00025 2.30638 R14 2.63662 -0.00081 0.00000 -0.00262 -0.00262 2.63401 R15 2.08293 -0.00001 0.00000 0.00006 0.00006 2.08299 R16 2.81500 -0.00003 0.00000 0.00050 0.00050 2.81550 R17 2.63653 -0.00063 0.00000 -0.00229 -0.00229 2.63424 R18 2.08289 0.00000 0.00000 0.00002 0.00002 2.08290 R19 2.81524 -0.00007 0.00000 -0.00011 -0.00011 2.81513 R20 2.63907 -0.00005 0.00000 0.00048 0.00048 2.63956 R21 2.07771 -0.00003 0.00000 0.00004 0.00004 2.07774 R22 2.07767 0.00000 0.00000 0.00008 0.00008 2.07775 R23 2.12809 0.00001 0.00000 0.00013 0.00013 2.12821 R24 2.12411 0.00000 0.00000 -0.00007 -0.00007 2.12404 R25 2.87641 -0.00015 0.00000 -0.00017 -0.00018 2.87623 R26 2.12808 0.00001 0.00000 0.00004 0.00004 2.12811 R27 2.12415 0.00001 0.00000 0.00001 0.00001 2.12416 A1 2.19984 -0.00007 0.00000 -0.00133 -0.00133 2.19851 A2 1.86762 -0.00004 0.00000 -0.00031 -0.00031 1.86732 A3 1.87453 0.00002 0.00000 0.00024 0.00024 1.87477 A4 2.10108 0.00008 0.00000 0.00122 0.00122 2.10230 A5 1.56424 0.00003 0.00000 -0.00078 -0.00078 1.56346 A6 1.73672 0.00001 0.00000 0.00171 0.00171 1.73843 A7 2.19877 -0.00004 0.00000 0.00008 0.00008 2.19885 A8 1.86678 0.00005 0.00000 0.00063 0.00063 1.86740 A9 1.87580 -0.00003 0.00000 -0.00005 -0.00005 1.87575 A10 2.10163 -0.00002 0.00000 0.00027 0.00026 2.10189 A11 1.56328 0.00006 0.00000 -0.00082 -0.00082 1.56246 A12 1.73951 -0.00001 0.00000 -0.00107 -0.00107 1.73844 A13 1.88372 -0.00010 0.00000 -0.00029 -0.00030 1.88343 A14 1.90341 0.00002 0.00000 -0.00018 -0.00018 1.90323 A15 2.35303 0.00007 0.00000 0.00089 0.00089 2.35392 A16 2.02674 -0.00009 0.00000 -0.00070 -0.00070 2.02604 A17 1.90306 0.00007 0.00000 0.00022 0.00022 1.90328 A18 2.35312 0.00010 0.00000 0.00085 0.00085 2.35398 A19 2.02700 -0.00017 0.00000 -0.00108 -0.00108 2.02592 A20 1.61738 -0.00001 0.00000 0.00107 0.00107 1.61845 A21 1.70356 -0.00001 0.00000 -0.00006 -0.00007 1.70349 A22 1.74229 0.00002 0.00000 -0.00170 -0.00170 1.74059 A23 2.10263 0.00001 0.00000 0.00052 0.00052 2.10314 A24 2.08945 -0.00002 0.00000 -0.00001 -0.00001 2.08944 A25 2.02181 0.00000 0.00000 -0.00024 -0.00024 2.02157 A26 1.61918 -0.00002 0.00000 -0.00027 -0.00027 1.61891 A27 1.70422 -0.00003 0.00000 -0.00187 -0.00187 1.70235 A28 1.74192 0.00005 0.00000 0.00042 0.00042 1.74235 A29 2.10216 0.00002 0.00000 0.00076 0.00076 2.10292 A30 2.08868 0.00001 0.00000 -0.00033 -0.00033 2.08835 A31 2.02220 -0.00003 0.00000 0.00025 0.00025 2.02245 A32 2.06118 0.00009 0.00000 0.00068 0.00068 2.06185 A33 2.10803 -0.00010 0.00000 -0.00048 -0.00048 2.10755 A34 2.10146 0.00001 0.00000 -0.00020 -0.00020 2.10126 A35 2.06162 0.00002 0.00000 -0.00006 -0.00006 2.06157 A36 2.10766 -0.00004 0.00000 0.00023 0.00023 2.10789 A37 2.10126 0.00003 0.00000 -0.00015 -0.00015 2.10111 A38 1.87282 0.00005 0.00000 -0.00018 -0.00018 1.87264 A39 1.92423 0.00001 0.00000 0.00007 0.00007 1.92429 A40 1.98138 -0.00008 0.00000 -0.00027 -0.00027 1.98111 A41 1.85520 -0.00002 0.00000 0.00014 0.00014 1.85534 A42 1.90554 0.00000 0.00000 -0.00055 -0.00055 1.90498 A43 1.91975 0.00005 0.00000 0.00078 0.00078 1.92053 A44 1.98133 -0.00003 0.00000 0.00012 0.00012 1.98145 A45 1.87337 0.00001 0.00000 0.00012 0.00012 1.87350 A46 1.92386 0.00001 0.00000 -0.00006 -0.00006 1.92380 A47 1.90540 0.00000 0.00000 -0.00023 -0.00022 1.90518 A48 1.91998 0.00002 0.00000 0.00026 0.00026 1.92024 A49 1.85495 0.00000 0.00000 -0.00025 -0.00025 1.85470 D1 0.00246 -0.00001 0.00000 -0.00025 -0.00025 0.00221 D2 2.63960 -0.00004 0.00000 0.00180 0.00180 2.64140 D3 -1.78895 -0.00004 0.00000 0.00084 0.00084 -1.78811 D4 -2.63722 0.00003 0.00000 0.00016 0.00016 -2.63706 D5 -0.00008 0.00000 0.00000 0.00221 0.00221 0.00213 D6 1.85455 0.00000 0.00000 0.00125 0.00125 1.85580 D7 1.79463 0.00002 0.00000 -0.00173 -0.00173 1.79291 D8 -1.85142 -0.00001 0.00000 0.00032 0.00032 -1.85109 D9 0.00322 -0.00001 0.00000 -0.00064 -0.00064 0.00258 D10 -0.01101 0.00000 0.00000 0.00026 0.00026 -0.01075 D11 3.12833 -0.00003 0.00000 -0.00029 -0.00029 3.12805 D12 -2.68478 0.00008 0.00000 0.00149 0.00149 -2.68329 D13 0.45457 0.00005 0.00000 0.00094 0.00094 0.45551 D14 1.93701 0.00002 0.00000 0.00111 0.00111 1.93811 D15 -1.20683 -0.00001 0.00000 0.00056 0.00056 -1.20628 D16 -1.03932 0.00005 0.00000 0.00130 0.00130 -1.03802 D17 3.12809 0.00004 0.00000 0.00059 0.00059 3.12868 D18 1.06865 0.00004 0.00000 0.00127 0.00127 1.06993 D19 1.19329 0.00000 0.00000 -0.00037 -0.00037 1.19292 D20 -0.92248 -0.00001 0.00000 -0.00109 -0.00109 -0.92357 D21 -2.98192 -0.00002 0.00000 -0.00040 -0.00041 -2.98232 D22 -2.98190 0.00008 0.00000 0.00088 0.00088 -2.98102 D23 1.18552 0.00007 0.00000 0.00017 0.00017 1.18568 D24 -0.87392 0.00007 0.00000 0.00085 0.00085 -0.87308 D25 0.01115 0.00000 0.00000 -0.00400 -0.00400 0.00715 D26 -3.12546 -0.00004 0.00000 -0.00686 -0.00686 -3.13232 D27 2.68202 -0.00004 0.00000 -0.00216 -0.00216 2.67986 D28 -0.45459 -0.00007 0.00000 -0.00502 -0.00502 -0.45962 D29 -1.93909 0.00002 0.00000 -0.00372 -0.00372 -1.94281 D30 1.20749 -0.00002 0.00000 -0.00658 -0.00658 1.20090 D31 1.03342 -0.00005 0.00000 0.00028 0.00028 1.03370 D32 -3.13404 -0.00003 0.00000 0.00074 0.00074 -3.13329 D33 -1.07411 -0.00006 0.00000 0.00061 0.00061 -1.07350 D34 -1.19797 -0.00002 0.00000 0.00053 0.00053 -1.19744 D35 0.91775 0.00000 0.00000 0.00099 0.00099 0.91875 D36 2.97768 -0.00003 0.00000 0.00086 0.00086 2.97854 D37 2.97658 -0.00001 0.00000 0.00052 0.00052 2.97710 D38 -1.19088 0.00000 0.00000 0.00098 0.00098 -1.18990 D39 0.86905 -0.00002 0.00000 0.00085 0.00085 0.86990 D40 -0.01805 0.00000 0.00000 0.00416 0.00416 -0.01388 D41 3.11961 0.00003 0.00000 0.00643 0.00643 3.12604 D42 0.01799 0.00000 0.00000 -0.00278 -0.00278 0.01521 D43 -3.12183 0.00002 0.00000 -0.00235 -0.00235 -3.12417 D44 1.19689 -0.00002 0.00000 -0.00103 -0.00103 1.19586 D45 -1.77600 0.00000 0.00000 -0.00102 -0.00102 -1.77702 D46 2.94987 -0.00003 0.00000 -0.00038 -0.00038 2.94950 D47 -0.02302 -0.00002 0.00000 -0.00036 -0.00036 -0.02338 D48 -0.59913 -0.00004 0.00000 0.00032 0.00032 -0.59881 D49 2.71117 -0.00002 0.00000 0.00033 0.00033 2.71150 D50 -1.15198 0.00000 0.00000 -0.00391 -0.00391 -1.15588 D51 3.02397 0.00001 0.00000 -0.00379 -0.00379 3.02019 D52 1.01087 0.00000 0.00000 -0.00352 -0.00353 1.00735 D53 0.57270 0.00000 0.00000 -0.00368 -0.00368 0.56903 D54 -1.53453 0.00001 0.00000 -0.00356 -0.00355 -1.53809 D55 2.73555 0.00000 0.00000 -0.00329 -0.00329 2.73226 D56 -2.95809 0.00000 0.00000 -0.00284 -0.00285 -2.96093 D57 1.21786 0.00001 0.00000 -0.00272 -0.00272 1.21514 D58 -0.79524 0.00001 0.00000 -0.00246 -0.00246 -0.79770 D59 -1.19629 -0.00001 0.00000 -0.00017 -0.00017 -1.19646 D60 1.77579 -0.00001 0.00000 -0.00004 -0.00004 1.77574 D61 -2.95107 0.00003 0.00000 0.00207 0.00207 -2.94901 D62 0.02100 0.00003 0.00000 0.00219 0.00219 0.02319 D63 0.60023 0.00004 0.00000 0.00010 0.00010 0.60034 D64 -2.71087 0.00004 0.00000 0.00023 0.00023 -2.71065 D65 -3.02489 -0.00002 0.00000 -0.00436 -0.00436 -3.02925 D66 -1.01161 -0.00001 0.00000 -0.00425 -0.00425 -1.01587 D67 1.15124 0.00001 0.00000 -0.00337 -0.00337 1.14787 D68 1.53191 -0.00002 0.00000 -0.00421 -0.00421 1.52771 D69 -2.73799 -0.00002 0.00000 -0.00410 -0.00410 -2.74209 D70 -0.57514 0.00000 0.00000 -0.00322 -0.00322 -0.57836 D71 -1.21810 -0.00003 0.00000 -0.00621 -0.00621 -1.22431 D72 0.79518 -0.00002 0.00000 -0.00610 -0.00610 0.78908 D73 2.95804 0.00000 0.00000 -0.00522 -0.00522 2.95282 D74 -0.00031 0.00001 0.00000 0.00150 0.00150 0.00119 D75 -2.97303 0.00002 0.00000 0.00134 0.00134 -2.97169 D76 2.97324 -0.00001 0.00000 0.00146 0.00146 2.97470 D77 0.00052 -0.00001 0.00000 0.00130 0.00130 0.00182 D78 0.00157 0.00001 0.00000 0.00461 0.00461 0.00618 D79 2.09066 0.00000 0.00000 0.00469 0.00469 2.09535 D80 -2.16339 0.00000 0.00000 0.00441 0.00441 -2.15898 D81 -2.08695 0.00000 0.00000 0.00540 0.00540 -2.08155 D82 0.00215 -0.00001 0.00000 0.00548 0.00548 0.00762 D83 2.03128 0.00000 0.00000 0.00520 0.00520 2.03647 D84 2.16686 -0.00001 0.00000 0.00511 0.00511 2.17196 D85 -2.02723 -0.00002 0.00000 0.00518 0.00518 -2.02205 D86 0.00190 -0.00001 0.00000 0.00490 0.00490 0.00680 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.011050 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-3.561003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.408982 8.839550 -1.901423 2 6 0 -8.828664 10.183924 -1.966898 3 8 0 -9.300607 9.403268 0.209817 4 1 0 -9.167146 10.707806 -2.863923 5 1 0 -8.363564 8.139975 -2.739454 6 6 0 -9.394287 10.528311 -0.634473 7 6 0 -8.718510 8.353767 -0.529412 8 8 0 -9.897620 11.526491 -0.144562 9 8 0 -8.584064 7.293138 0.059295 10 6 0 -6.240783 8.839841 -1.804907 11 6 0 -7.048414 11.424485 -1.936165 12 6 0 -6.120142 9.504925 -3.023901 13 6 0 -6.536903 10.836361 -3.091868 14 1 0 -7.553325 12.403138 -1.983131 15 1 0 -6.097257 7.748522 -1.746408 16 6 0 -6.494612 11.041693 -0.607258 17 1 0 -5.612181 11.712048 -0.406589 18 1 0 -7.243931 11.255501 0.202785 19 6 0 -6.045535 9.589355 -0.532154 20 1 0 -4.946922 9.554402 -0.287126 21 1 0 -6.573089 9.066541 0.311564 22 1 0 -5.859017 8.956306 -3.940263 23 1 0 -6.609310 11.347569 -4.062599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409880 0.000000 3 O 2.360108 2.360136 0.000000 4 H 2.234188 1.092555 3.341782 0.000000 5 H 1.092595 2.234030 3.342479 2.693509 0.000000 6 C 2.329786 1.487913 1.409725 2.248167 3.346264 7 C 1.488021 2.329801 1.409522 3.345551 2.248550 8 O 3.538680 2.503210 2.233850 2.932364 4.533794 9 O 2.503290 3.538634 2.233549 4.532675 2.932363 10 C 2.170346 2.920604 3.706628 3.629656 2.422683 11 C 2.921342 2.170075 3.709842 2.421443 3.628072 12 C 2.634666 2.985697 4.536808 3.279748 2.641390 13 C 2.984810 2.635033 4.537945 2.643229 3.275879 14 H 3.665785 2.559622 4.106244 2.500873 4.404892 15 H 2.560946 3.666112 4.102007 4.407994 2.505100 16 C 3.192039 2.834111 3.350472 3.513752 4.056996 17 H 4.278770 3.887864 4.394873 4.436752 5.076621 18 H 3.409084 2.892607 2.767803 3.661068 4.429092 19 C 2.832487 3.187131 3.343747 4.053705 3.513707 20 H 3.886235 4.276196 4.384560 5.077451 4.437112 21 H 2.884326 3.395224 2.750108 4.416627 3.656917 22 H 3.266928 3.770944 5.409943 3.894865 2.895012 23 H 3.768243 3.266736 5.410816 2.896316 3.888030 6 7 8 9 10 6 C 0.000000 7 C 2.279552 0.000000 8 O 1.220541 3.406551 0.000000 9 O 3.406482 1.220486 4.437146 0.000000 10 C 3.763700 2.828831 4.831904 3.370238 0.000000 11 C 2.828542 3.767955 3.367227 4.838193 2.711067 12 C 4.180515 3.781422 5.162040 4.524269 1.393857 13 C 3.781313 4.181969 4.522976 5.164797 2.393752 14 H 2.953472 4.457394 3.105570 5.598752 3.801528 15 H 4.453542 2.952688 5.593006 3.106791 1.102269 16 C 2.944898 3.489518 3.468369 4.343014 2.519315 17 H 3.969571 4.576289 4.297450 5.345643 3.255766 18 H 2.419471 3.336249 2.690009 4.185315 3.297355 19 C 3.479403 2.944737 4.329120 3.473694 1.489897 20 H 4.565984 3.965489 5.330935 4.296757 2.118569 21 H 3.315255 2.412078 4.160758 2.693068 2.154361 22 H 5.088967 4.491509 6.109297 5.117467 2.172338 23 H 4.492141 5.088711 5.118204 6.109670 3.394361 11 12 13 14 15 11 C 0.000000 12 C 2.393652 0.000000 13 C 1.393982 1.396793 0.000000 14 H 1.102225 3.396594 2.171912 0.000000 15 H 3.801764 2.171972 3.396807 4.882788 0.000000 16 C 1.489705 2.888260 2.493439 2.206225 3.507211 17 H 2.117796 3.461176 2.971980 2.594442 4.211882 18 H 2.154504 3.839130 3.395630 2.488177 4.172902 19 C 2.518872 2.494293 2.889395 3.506585 2.205845 20 H 3.260799 2.978058 3.469587 4.217234 2.591134 21 H 3.292130 3.394505 3.836264 4.166457 2.489747 22 H 3.394552 1.099494 2.171154 4.310649 2.515650 23 H 2.172660 2.171063 1.099498 2.515865 4.310461 16 17 18 19 20 16 C 0.000000 17 H 1.126201 0.000000 18 H 1.123994 1.800661 0.000000 19 C 1.522037 2.170113 2.179984 0.000000 20 H 2.170222 2.261035 2.900000 1.126149 0.000000 21 H 2.179821 2.904788 2.292031 1.124058 1.800238 22 H 3.982680 4.487972 4.936510 3.471418 3.812485 23 H 3.470749 3.807036 4.313319 3.984119 4.498131 21 22 23 21 H 0.000000 22 H 4.312781 0.000000 23 H 4.933326 2.509192 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 -0.293690 -0.706862 -1.098371 2 6 0 -0.290254 0.703011 -1.100928 3 8 0 -2.078133 0.004871 0.272509 4 1 0 0.069824 1.342624 -1.910197 5 1 0 0.065151 -1.350875 -1.904749 6 6 0 -1.421257 1.142212 -0.239638 7 6 0 -1.428758 -1.137327 -0.237831 8 8 0 -1.877506 2.222820 0.097767 9 8 0 -1.893332 -2.214297 0.099646 10 6 0 1.366147 -1.358285 0.138960 11 6 0 1.375217 1.352750 0.129223 12 6 0 2.304292 -0.707137 -0.660244 13 6 0 2.308593 0.689638 -0.665935 14 1 0 1.219618 2.438600 0.021428 15 1 0 1.204374 -2.444128 0.040115 16 6 0 0.970373 0.764533 1.436634 17 1 0 1.702430 1.131367 2.209844 18 1 0 -0.036902 1.156856 1.744597 19 6 0 0.960758 -0.757469 1.440680 20 1 0 1.682141 -1.129548 2.221305 21 1 0 -0.053623 -1.135114 1.743864 22 1 0 2.911878 -1.268238 -1.384739 23 1 0 2.918340 1.240920 -1.396135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203539 0.8810059 0.6754823 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5852691636 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504176822103E-01 A.U. after 13 cycles Convg = 0.6170D-08 -V/T = 0.9997 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 -0.000070774 -0.000138781 -0.000207490 2 6 -0.000015003 0.000099474 -0.000190103 3 8 -0.000005037 0.000158398 0.000026581 4 1 -0.000059396 0.000001712 -0.000025087 5 1 -0.000062687 -0.000047309 0.000039100 6 6 -0.000115951 0.000043978 0.000254059 7 6 -0.000018606 -0.000054100 0.000067270 8 8 -0.000040730 0.000004492 -0.000036589 9 8 0.000036239 -0.000166855 0.000007272 10 6 0.000152290 -0.000111750 0.000532167 11 6 0.000040262 0.000237978 0.000236290 12 6 0.000145270 0.000051841 -0.000399792 13 6 0.000053588 -0.000042010 -0.000360428 14 1 -0.000002499 0.000026438 0.000028368 15 1 -0.000033742 -0.000005988 -0.000020370 16 6 -0.000003627 0.000003620 0.000061609 17 1 -0.000023418 0.000012206 0.000026993 18 1 -0.000012721 -0.000023409 -0.000006568 19 6 0.000003056 -0.000075256 0.000042220 20 1 0.000001910 0.000003986 -0.000043303 21 1 0.000043394 0.000012620 0.000024829 22 1 -0.000025894 0.000006316 -0.000043304 23 1 0.000014077 0.000002397 -0.000013722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532167 RMS 0.000123149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000472194 RMS 0.000064676 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.07255 0.00100 0.00401 0.00719 0.00821 Eigenvalues --- 0.00942 0.01163 0.01683 0.01710 0.01768 Eigenvalues --- 0.01882 0.02616 0.02666 0.03053 0.03437 Eigenvalues --- 0.03511 0.03569 0.03682 0.03790 0.03840 Eigenvalues --- 0.04163 0.04372 0.04661 0.05165 0.06185 Eigenvalues --- 0.06666 0.07147 0.07313 0.07472 0.08439 Eigenvalues --- 0.08695 0.08944 0.09505 0.09908 0.10440 Eigenvalues --- 0.12216 0.12584 0.14793 0.16284 0.21598 Eigenvalues --- 0.26566 0.29138 0.29635 0.30833 0.32240 Eigenvalues --- 0.32246 0.32369 0.33118 0.33725 0.35248 Eigenvalues --- 0.36433 0.37363 0.37851 0.37924 0.38162 Eigenvalues --- 0.39753 0.40550 0.43439 0.50745 0.52242 Eigenvalues --- 0.62648 0.93629 0.951691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R10 D28 1 0.46672 0.46467 0.19208 0.17597 0.16120 R11 D4 D12 D7 D3 1 0.15981 -0.15802 -0.15678 -0.15527 0.15489 RFO step: Lambda0=5.635431941D-09 Lambda=-5.06991769D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490897 RMS(Int)= 0.00001267 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66429 0.00021 0.00000 0.00023 0.00023 2.66451 R2 2.06471 -0.00004 0.00000 0.00006 0.00006 2.06476 R3 2.81195 0.00013 0.00000 0.00022 0.00022 2.81217 R4 4.10136 0.00012 0.00000 -0.00034 -0.00034 4.10102 R5 2.06463 0.00001 0.00000 -0.00001 -0.00001 2.06462 R6 2.81175 0.00023 0.00000 0.00006 0.00005 2.81180 R7 4.10085 0.00011 0.00000 0.00088 0.00088 4.10173 R8 2.66399 0.00000 0.00000 -0.00001 -0.00001 2.66399 R9 2.66361 0.00017 0.00000 0.00004 0.00005 2.66366 R10 4.57586 0.00007 0.00000 0.00438 0.00438 4.58024 R11 4.57821 0.00008 0.00000 0.00075 0.00075 4.57896 R12 2.30649 0.00001 0.00000 -0.00007 -0.00007 2.30642 R13 2.30638 0.00015 0.00000 0.00004 0.00004 2.30642 R14 2.63401 0.00047 0.00000 0.00050 0.00050 2.63451 R15 2.08299 0.00000 0.00000 -0.00004 -0.00004 2.08294 R16 2.81550 0.00002 0.00000 -0.00013 -0.00013 2.81537 R17 2.63424 0.00039 0.00000 0.00031 0.00031 2.63455 R18 2.08290 0.00002 0.00000 0.00005 0.00005 2.08296 R19 2.81513 0.00011 0.00000 -0.00001 -0.00001 2.81512 R20 2.63956 0.00009 0.00000 -0.00002 -0.00002 2.63954 R21 2.07774 0.00003 0.00000 -0.00003 -0.00003 2.07771 R22 2.07775 0.00001 0.00000 0.00000 0.00000 2.07775 R23 2.12821 -0.00001 0.00000 -0.00008 -0.00008 2.12813 R24 2.12404 0.00000 0.00000 0.00010 0.00010 2.12414 R25 2.87623 0.00008 0.00000 0.00003 0.00003 2.87626 R26 2.12811 -0.00001 0.00000 0.00005 0.00005 2.12817 R27 2.12416 -0.00001 0.00000 -0.00007 -0.00007 2.12409 A1 2.19851 0.00004 0.00000 0.00012 0.00012 2.19863 A2 1.86732 -0.00001 0.00000 -0.00010 -0.00010 1.86722 A3 1.87477 0.00000 0.00000 0.00085 0.00084 1.87561 A4 2.10230 -0.00003 0.00000 -0.00059 -0.00060 2.10170 A5 1.56346 0.00000 0.00000 0.00056 0.00056 1.56402 A6 1.73843 0.00000 0.00000 -0.00040 -0.00040 1.73803 A7 2.19885 0.00003 0.00000 0.00015 0.00015 2.19900 A8 1.86740 -0.00003 0.00000 -0.00003 -0.00003 1.86737 A9 1.87575 0.00000 0.00000 -0.00095 -0.00096 1.87479 A10 2.10189 -0.00001 0.00000 -0.00006 -0.00006 2.10183 A11 1.56246 -0.00002 0.00000 0.00194 0.00194 1.56441 A12 1.73844 0.00004 0.00000 -0.00138 -0.00138 1.73706 A13 1.88343 0.00005 0.00000 -0.00005 -0.00006 1.88337 A14 1.90323 0.00000 0.00000 0.00008 0.00008 1.90331 A15 2.35392 -0.00003 0.00000 -0.00003 -0.00003 2.35389 A16 2.02604 0.00003 0.00000 -0.00005 -0.00005 2.02598 A17 1.90328 -0.00002 0.00000 0.00005 0.00005 1.90333 A18 2.35398 -0.00008 0.00000 -0.00023 -0.00023 2.35375 A19 2.02592 0.00010 0.00000 0.00017 0.00017 2.02610 A20 1.61845 0.00000 0.00000 0.00018 0.00018 1.61864 A21 1.70349 -0.00001 0.00000 -0.00059 -0.00059 1.70290 A22 1.74059 0.00001 0.00000 0.00165 0.00165 1.74224 A23 2.10314 -0.00003 0.00000 -0.00002 -0.00002 2.10312 A24 2.08944 0.00003 0.00000 -0.00090 -0.00091 2.08854 A25 2.02157 0.00001 0.00000 0.00043 0.00043 2.02201 A26 1.61891 0.00002 0.00000 -0.00086 -0.00086 1.61805 A27 1.70235 0.00000 0.00000 0.00107 0.00107 1.70342 A28 1.74235 -0.00003 0.00000 -0.00075 -0.00076 1.74159 A29 2.10292 -0.00001 0.00000 -0.00046 -0.00046 2.10247 A30 2.08835 0.00001 0.00000 0.00109 0.00108 2.08943 A31 2.02245 0.00000 0.00000 -0.00040 -0.00040 2.02205 A32 2.06185 -0.00005 0.00000 -0.00035 -0.00035 2.06150 A33 2.10755 0.00006 0.00000 0.00017 0.00017 2.10772 A34 2.10126 -0.00001 0.00000 0.00012 0.00012 2.10138 A35 2.06157 -0.00005 0.00000 0.00017 0.00016 2.06173 A36 2.10789 0.00003 0.00000 -0.00018 -0.00018 2.10772 A37 2.10111 0.00002 0.00000 0.00000 0.00000 2.10111 A38 1.87264 -0.00002 0.00000 0.00068 0.00068 1.87332 A39 1.92429 0.00000 0.00000 -0.00020 -0.00019 1.92410 A40 1.98111 0.00004 0.00000 0.00010 0.00008 1.98119 A41 1.85534 0.00000 0.00000 -0.00054 -0.00054 1.85480 A42 1.90498 0.00000 0.00000 0.00029 0.00029 1.90528 A43 1.92053 -0.00003 0.00000 -0.00034 -0.00034 1.92019 A44 1.98145 0.00001 0.00000 -0.00008 -0.00009 1.98136 A45 1.87350 -0.00002 0.00000 -0.00071 -0.00070 1.87280 A46 1.92380 0.00001 0.00000 0.00030 0.00030 1.92410 A47 1.90518 0.00001 0.00000 -0.00010 -0.00010 1.90508 A48 1.92024 -0.00002 0.00000 0.00009 0.00010 1.92034 A49 1.85470 0.00000 0.00000 0.00051 0.00051 1.85521 D1 0.00221 0.00000 0.00000 -0.00448 -0.00448 -0.00226 D2 2.64140 -0.00002 0.00000 -0.00439 -0.00439 2.63701 D3 -1.78811 0.00001 0.00000 -0.00635 -0.00635 -1.79447 D4 -2.63706 0.00001 0.00000 -0.00314 -0.00314 -2.64019 D5 0.00213 -0.00002 0.00000 -0.00305 -0.00305 -0.00092 D6 1.85580 0.00001 0.00000 -0.00501 -0.00501 1.85079 D7 1.79291 0.00001 0.00000 -0.00299 -0.00300 1.78991 D8 -1.85109 -0.00001 0.00000 -0.00291 -0.00291 -1.85400 D9 0.00258 0.00002 0.00000 -0.00487 -0.00487 -0.00229 D10 -0.01075 0.00001 0.00000 0.00058 0.00058 -0.01017 D11 3.12805 0.00000 0.00000 0.00013 0.00013 3.12818 D12 -2.68329 -0.00001 0.00000 0.00159 0.00159 -2.68170 D13 0.45551 -0.00002 0.00000 0.00114 0.00114 0.45665 D14 1.93811 0.00000 0.00000 0.00131 0.00130 1.93942 D15 -1.20628 0.00000 0.00000 0.00086 0.00086 -1.20542 D16 -1.03802 -0.00005 0.00000 0.00380 0.00380 -1.03421 D17 3.12868 -0.00001 0.00000 0.00387 0.00387 3.13255 D18 1.06993 -0.00002 0.00000 0.00318 0.00317 1.07310 D19 1.19292 -0.00001 0.00000 0.00435 0.00435 1.19727 D20 -0.92357 0.00003 0.00000 0.00442 0.00442 -0.91915 D21 -2.98232 0.00002 0.00000 0.00373 0.00372 -2.97860 D22 -2.98102 -0.00004 0.00000 0.00382 0.00382 -2.97720 D23 1.18568 -0.00001 0.00000 0.00388 0.00388 1.18956 D24 -0.87308 -0.00001 0.00000 0.00319 0.00319 -0.86989 D25 0.00715 0.00002 0.00000 0.00459 0.00459 0.01174 D26 -3.13232 0.00002 0.00000 0.00640 0.00640 -3.12592 D27 2.67986 0.00001 0.00000 0.00474 0.00474 2.68460 D28 -0.45962 0.00002 0.00000 0.00656 0.00656 -0.45306 D29 -1.94281 0.00002 0.00000 0.00618 0.00619 -1.93662 D30 1.20090 0.00002 0.00000 0.00800 0.00800 1.20891 D31 1.03370 0.00004 0.00000 0.00431 0.00431 1.03801 D32 -3.13329 0.00004 0.00000 0.00383 0.00383 -3.12947 D33 -1.07350 0.00003 0.00000 0.00351 0.00351 -1.06998 D34 -1.19744 0.00002 0.00000 0.00361 0.00360 -1.19384 D35 0.91875 0.00001 0.00000 0.00313 0.00313 0.92187 D36 2.97854 0.00000 0.00000 0.00281 0.00281 2.98135 D37 2.97710 0.00002 0.00000 0.00342 0.00342 2.98052 D38 -1.18990 0.00002 0.00000 0.00294 0.00294 -1.18695 D39 0.86990 0.00001 0.00000 0.00262 0.00263 0.87253 D40 -0.01388 -0.00002 0.00000 -0.00421 -0.00421 -0.01810 D41 3.12604 -0.00002 0.00000 -0.00565 -0.00565 3.12039 D42 0.01521 0.00001 0.00000 0.00230 0.00230 0.01752 D43 -3.12417 0.00001 0.00000 0.00266 0.00266 -3.12152 D44 1.19586 0.00001 0.00000 0.00078 0.00078 1.19663 D45 -1.77702 0.00002 0.00000 0.00118 0.00118 -1.77584 D46 2.94950 -0.00001 0.00000 0.00019 0.00019 2.94969 D47 -0.02338 0.00000 0.00000 0.00060 0.00060 -0.02278 D48 -0.59881 0.00000 0.00000 -0.00110 -0.00109 -0.59990 D49 2.71150 0.00001 0.00000 -0.00069 -0.00069 2.71081 D50 -1.15588 0.00001 0.00000 0.00658 0.00658 -1.14930 D51 3.02019 0.00001 0.00000 0.00725 0.00725 3.02744 D52 1.00735 0.00001 0.00000 0.00688 0.00688 1.01423 D53 0.56903 0.00002 0.00000 0.00756 0.00756 0.57658 D54 -1.53809 0.00001 0.00000 0.00823 0.00823 -1.52986 D55 2.73226 0.00002 0.00000 0.00786 0.00785 2.74011 D56 -2.96093 0.00002 0.00000 0.00624 0.00625 -2.95469 D57 1.21514 0.00001 0.00000 0.00691 0.00691 1.22205 D58 -0.79770 0.00002 0.00000 0.00654 0.00654 -0.79116 D59 -1.19646 -0.00001 0.00000 0.00018 0.00018 -1.19627 D60 1.77574 0.00000 0.00000 0.00012 0.00012 1.77587 D61 -2.94901 -0.00002 0.00000 -0.00047 -0.00047 -2.94948 D62 0.02319 -0.00001 0.00000 -0.00053 -0.00053 0.02266 D63 0.60034 -0.00002 0.00000 -0.00102 -0.00102 0.59932 D64 -2.71065 -0.00001 0.00000 -0.00108 -0.00108 -2.71173 D65 -3.02925 0.00002 0.00000 0.00713 0.00713 -3.02213 D66 -1.01587 0.00001 0.00000 0.00677 0.00677 -1.00910 D67 1.14787 0.00000 0.00000 0.00624 0.00623 1.15411 D68 1.52771 0.00001 0.00000 0.00832 0.00832 1.53602 D69 -2.74209 0.00000 0.00000 0.00796 0.00796 -2.73414 D70 -0.57836 0.00000 0.00000 0.00743 0.00743 -0.57093 D71 -1.22431 0.00001 0.00000 0.00783 0.00783 -1.21648 D72 0.78908 0.00000 0.00000 0.00747 0.00747 0.79655 D73 2.95282 -0.00001 0.00000 0.00694 0.00694 2.95975 D74 0.00119 0.00000 0.00000 -0.00203 -0.00203 -0.00084 D75 -2.97169 -0.00002 0.00000 -0.00195 -0.00195 -2.97364 D76 2.97470 -0.00001 0.00000 -0.00243 -0.00243 2.97228 D77 0.00182 -0.00002 0.00000 -0.00235 -0.00235 -0.00053 D78 0.00618 -0.00001 0.00000 -0.01000 -0.01000 -0.00381 D79 2.09535 -0.00002 0.00000 -0.01101 -0.01102 2.08434 D80 -2.15898 -0.00003 0.00000 -0.01040 -0.01040 -2.16938 D81 -2.08155 -0.00001 0.00000 -0.01112 -0.01112 -2.09267 D82 0.00762 -0.00002 0.00000 -0.01214 -0.01214 -0.00451 D83 2.03647 -0.00003 0.00000 -0.01153 -0.01152 2.02495 D84 2.17196 0.00000 0.00000 -0.01045 -0.01045 2.16152 D85 -2.02205 -0.00001 0.00000 -0.01147 -0.01147 -2.03352 D86 0.00680 -0.00002 0.00000 -0.01085 -0.01085 -0.00405 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.022067 0.001800 NO RMS Displacement 0.004909 0.001200 NO Predicted change in Energy=-2.539357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409134 8.839859 -1.900242 2 6 0 -8.828953 10.184141 -1.969223 3 8 0 -9.298767 9.409866 0.210325 4 1 0 -9.166035 10.706236 -2.867808 5 1 0 -8.365878 8.137310 -2.735935 6 6 0 -9.396755 10.531203 -0.638388 7 6 0 -8.716928 8.358307 -0.526227 8 8 0 -9.905999 11.528587 -0.153076 9 8 0 -8.581530 7.299412 0.065414 10 6 0 -6.241004 8.838646 -1.806224 11 6 0 -7.047556 11.423756 -1.934090 12 6 0 -6.121048 9.504828 -3.024990 13 6 0 -6.536131 10.836893 -3.090670 14 1 0 -7.550735 12.403379 -1.980068 15 1 0 -6.098770 7.747118 -1.748931 16 6 0 -6.496856 11.038038 -0.604748 17 1 0 -5.618756 11.711844 -0.397009 18 1 0 -7.250481 11.244648 0.203237 19 6 0 -6.041356 9.587476 -0.533831 20 1 0 -4.940932 9.556937 -0.296324 21 1 0 -6.561412 9.061639 0.312608 22 1 0 -5.862328 8.956809 -3.942372 23 1 0 -6.607522 11.349982 -4.060484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410000 0.000000 3 O 2.360264 2.360224 0.000000 4 H 2.234378 1.092549 3.342618 0.000000 5 H 1.092625 2.234234 3.342174 2.693886 0.000000 6 C 2.329875 1.487943 1.409721 2.248151 3.345614 7 C 1.488136 2.329905 1.409546 3.346262 2.248308 8 O 3.538708 2.503189 2.233780 2.931480 4.532537 9 O 2.503299 3.538733 2.233706 4.533420 2.931918 10 C 2.170168 2.921371 3.707111 3.629141 2.423082 11 C 2.920884 2.170543 3.704351 2.423760 3.630655 12 C 2.634877 2.984771 4.535876 3.277199 2.644412 13 C 2.985532 2.634532 4.534879 2.642561 3.280481 14 H 3.666319 2.561050 4.100556 2.505507 4.408530 15 H 2.560226 3.666266 4.104070 4.406402 2.503239 16 C 3.188590 2.833657 3.341556 3.515118 4.055789 17 H 4.277174 3.887300 4.382972 4.438387 5.078834 18 H 3.398545 2.887184 2.749900 3.659310 4.420225 19 C 2.834146 3.191716 3.346048 4.057424 3.515060 20 H 3.887825 4.278865 4.389652 5.077885 4.438164 21 H 2.891361 3.407126 2.761310 4.427619 3.661161 22 H 3.266526 3.768358 5.409183 3.889686 2.897383 23 H 3.770036 3.266086 5.408018 2.895320 3.894548 6 7 8 9 10 6 C 0.000000 7 C 2.279522 0.000000 8 O 1.220505 3.406436 0.000000 9 O 3.406524 1.220504 4.437103 0.000000 10 C 3.766611 2.828307 4.837445 3.369025 0.000000 11 C 2.827407 3.763756 3.369524 4.833354 2.711028 12 C 4.180858 3.781127 5.164237 4.524205 1.394123 13 C 3.780251 4.180387 4.523705 5.163167 2.393720 14 H 2.951769 4.453792 3.106514 5.594373 3.801702 15 H 4.456583 2.953525 5.598325 3.107472 1.102245 16 C 2.944050 3.480782 3.473745 4.332702 2.519192 17 H 3.965534 4.567448 4.298085 5.334925 3.260115 18 H 2.413261 3.318667 2.694319 4.166002 3.293299 19 C 3.487156 2.944418 4.341469 3.470852 1.489828 20 H 4.573900 3.968339 5.344138 4.298980 2.118001 21 H 3.332144 2.417555 4.181980 2.692105 2.154492 22 H 5.087946 4.491881 6.109343 5.118923 2.172668 23 H 4.490096 5.088290 5.116609 6.109572 3.394530 11 12 13 14 15 11 C 0.000000 12 C 2.393902 0.000000 13 C 1.394145 1.396784 0.000000 14 H 1.102253 3.396684 2.171804 0.000000 15 H 3.801598 2.172180 3.396801 4.882867 0.000000 16 C 1.489698 2.889557 2.494356 2.205974 3.506819 17 H 2.118274 3.468358 2.977066 2.591686 4.216297 18 H 2.154396 3.837192 3.395052 2.489905 4.167746 19 C 2.518946 2.493804 2.888472 3.507012 2.206055 20 H 3.256557 2.973384 3.462848 4.212873 2.593472 21 H 3.295996 3.395571 3.838550 4.171612 2.488362 22 H 3.394671 1.099477 2.171203 4.310475 2.516037 23 H 2.172700 2.171059 1.099499 2.515438 4.310770 16 17 18 19 20 16 C 0.000000 17 H 1.126157 0.000000 18 H 1.124045 1.800304 0.000000 19 C 1.522051 2.170312 2.179787 0.000000 20 H 2.170181 2.261241 2.903781 1.126178 0.000000 21 H 2.179876 2.900990 2.291790 1.124020 1.800576 22 H 3.984203 4.496570 4.934293 3.471015 3.808253 23 H 3.471552 3.811778 4.313213 3.982996 4.490149 21 22 23 21 H 0.000000 22 H 4.313301 0.000000 23 H 4.935846 2.509291 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 0.290985 0.703943 -1.100816 2 6 0 0.293028 -0.706055 -1.099485 3 8 0 2.075652 0.002759 0.275467 4 1 0 -0.065243 -1.349424 -1.906567 5 1 0 -0.067439 1.344459 -1.910199 6 6 0 1.426461 -1.138438 -0.237888 7 6 0 1.422560 1.141081 -0.238842 8 8 0 1.890539 -2.216230 0.097714 9 8 0 1.882022 2.220865 0.096704 10 6 0 -1.373391 1.354000 0.130812 11 6 0 -1.367350 -1.357013 0.137711 12 6 0 -2.307615 0.692853 -0.665235 13 6 0 -2.304796 -0.703923 -0.661232 14 1 0 -1.207102 -2.442909 0.037145 15 1 0 -1.216889 2.439933 0.024978 16 6 0 -0.962367 -0.758452 1.440368 17 1 0 -1.685863 -1.129554 2.219512 18 1 0 0.050708 -1.138536 1.744820 19 6 0 -0.968549 0.763583 1.437372 20 1 0 -1.698618 1.131638 2.211847 21 1 0 0.040084 1.153229 1.744384 22 1 0 -2.916852 1.245910 -1.394486 23 1 0 -2.912280 -1.263366 -1.387100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201466 0.8811353 0.6756231 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5902155242 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504189375962E-01 A.U. after 19 cycles Convg = 0.3550D-08 -V/T = 0.9997 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 -0.000031285 -0.000089622 -0.000092128 2 6 0.000001889 0.000023043 -0.000097654 3 8 -0.000067043 0.000046185 -0.000021007 4 1 -0.000026908 -0.000005284 -0.000013211 5 1 0.000012589 0.000006351 0.000024518 6 6 -0.000119893 -0.000023044 0.000156210 7 6 -0.000012761 -0.000028036 0.000039568 8 8 0.000013239 0.000104247 0.000012343 9 8 0.000045998 -0.000105327 0.000020430 10 6 0.000104691 -0.000044738 0.000235204 11 6 0.000046247 0.000168790 0.000071682 12 6 0.000035917 0.000014471 -0.000204759 13 6 0.000048042 -0.000018751 -0.000199312 14 1 -0.000046350 -0.000005268 0.000022868 15 1 -0.000018675 -0.000003126 -0.000008651 16 6 -0.000004524 -0.000011413 0.000058797 17 1 0.000008835 -0.000009045 -0.000023698 18 1 0.000023126 0.000016527 0.000015378 19 6 -0.000011334 -0.000052214 0.000033676 20 1 -0.000006502 -0.000011364 0.000010183 21 1 -0.000003946 0.000010953 -0.000003453 22 1 0.000004735 0.000013168 -0.000027327 23 1 0.000003909 0.000003495 -0.000009655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235204 RMS 0.000066687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249538 RMS 0.000039150 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.07167 0.00185 0.00381 0.00812 0.00843 Eigenvalues --- 0.00938 0.01140 0.01699 0.01723 0.01802 Eigenvalues --- 0.01877 0.02613 0.02668 0.03065 0.03444 Eigenvalues --- 0.03507 0.03577 0.03685 0.03786 0.03840 Eigenvalues --- 0.04160 0.04380 0.04645 0.05112 0.06179 Eigenvalues --- 0.06643 0.07139 0.07292 0.07473 0.08450 Eigenvalues --- 0.08691 0.08944 0.09487 0.09908 0.10450 Eigenvalues --- 0.12191 0.12561 0.14855 0.16279 0.21597 Eigenvalues --- 0.26600 0.29150 0.29664 0.30860 0.32245 Eigenvalues --- 0.32251 0.32374 0.33138 0.33764 0.35329 Eigenvalues --- 0.36487 0.37365 0.37865 0.37926 0.38213 Eigenvalues --- 0.39755 0.40594 0.43633 0.50874 0.52465 Eigenvalues --- 0.62934 0.93679 0.952371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R10 D7 1 0.47500 0.45598 0.18915 0.17075 -0.16695 D4 D28 D3 D12 R11 1 -0.16545 0.16510 0.15510 -0.15293 0.14813 RFO step: Lambda0=2.144849475D-08 Lambda=-1.90902023D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211627 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 0.00012 0.00000 0.00019 0.00019 2.66470 R2 2.06476 -0.00003 0.00000 -0.00011 -0.00011 2.06465 R3 2.81217 0.00009 0.00000 0.00017 0.00017 2.81234 R4 4.10102 0.00007 0.00000 0.00010 0.00010 4.10113 R5 2.06462 0.00000 0.00000 0.00001 0.00001 2.06463 R6 2.81180 0.00017 0.00000 0.00044 0.00044 2.81225 R7 4.10173 0.00008 0.00000 0.00004 0.00004 4.10177 R8 2.66399 0.00002 0.00000 -0.00028 -0.00028 2.66371 R9 2.66366 0.00010 0.00000 0.00022 0.00022 2.66388 R10 4.58024 0.00003 0.00000 -0.00137 -0.00137 4.57887 R11 4.57896 0.00002 0.00000 0.00048 0.00048 4.57944 R12 2.30642 0.00008 0.00000 0.00009 0.00009 2.30651 R13 2.30642 0.00011 0.00000 0.00007 0.00007 2.30649 R14 2.63451 0.00025 0.00000 0.00058 0.00058 2.63510 R15 2.08294 0.00000 0.00000 0.00003 0.00003 2.08297 R16 2.81537 0.00001 0.00000 -0.00014 -0.00014 2.81523 R17 2.63455 0.00021 0.00000 0.00052 0.00052 2.63507 R18 2.08296 0.00002 0.00000 -0.00002 -0.00002 2.08294 R19 2.81512 0.00008 0.00000 0.00018 0.00018 2.81531 R20 2.63954 0.00004 0.00000 0.00001 0.00001 2.63955 R21 2.07771 0.00002 0.00000 0.00001 0.00001 2.07772 R22 2.07775 0.00001 0.00000 -0.00001 -0.00001 2.07774 R23 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R24 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R25 2.87626 0.00004 0.00000 0.00008 0.00008 2.87634 R26 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12814 R27 2.12409 -0.00001 0.00000 -0.00001 -0.00001 2.12408 A1 2.19863 0.00002 0.00000 0.00019 0.00019 2.19881 A2 1.86722 0.00000 0.00000 -0.00003 -0.00003 1.86719 A3 1.87561 0.00000 0.00000 -0.00043 -0.00043 1.87518 A4 2.10170 -0.00001 0.00000 -0.00010 -0.00010 2.10160 A5 1.56402 -0.00002 0.00000 0.00024 0.00024 1.56426 A6 1.73803 0.00001 0.00000 0.00006 0.00006 1.73809 A7 2.19900 0.00002 0.00000 0.00004 0.00004 2.19905 A8 1.86737 -0.00001 0.00000 -0.00002 -0.00002 1.86735 A9 1.87479 -0.00001 0.00000 0.00033 0.00032 1.87512 A10 2.10183 -0.00001 0.00000 -0.00023 -0.00023 2.10160 A11 1.56441 -0.00002 0.00000 -0.00077 -0.00076 1.56364 A12 1.73706 0.00004 0.00000 0.00097 0.00097 1.73803 A13 1.88337 0.00004 0.00000 0.00017 0.00017 1.88354 A14 1.90331 -0.00002 0.00000 -0.00003 -0.00003 1.90327 A15 2.35389 -0.00004 0.00000 -0.00044 -0.00044 2.35346 A16 2.02598 0.00006 0.00000 0.00047 0.00047 2.02645 A17 1.90333 -0.00001 0.00000 -0.00005 -0.00005 1.90328 A18 2.35375 -0.00005 0.00000 -0.00022 -0.00022 2.35354 A19 2.02610 0.00006 0.00000 0.00027 0.00027 2.02636 A20 1.61864 0.00000 0.00000 -0.00013 -0.00013 1.61850 A21 1.70290 -0.00001 0.00000 -0.00006 -0.00006 1.70284 A22 1.74224 0.00000 0.00000 -0.00022 -0.00022 1.74202 A23 2.10312 -0.00002 0.00000 -0.00038 -0.00038 2.10274 A24 2.08854 0.00002 0.00000 0.00064 0.00064 2.08918 A25 2.02201 0.00000 0.00000 -0.00010 -0.00010 2.02191 A26 1.61805 0.00002 0.00000 0.00042 0.00042 1.61847 A27 1.70342 -0.00001 0.00000 -0.00069 -0.00069 1.70274 A28 1.74159 -0.00002 0.00000 0.00010 0.00010 1.74169 A29 2.10247 0.00000 0.00000 0.00040 0.00040 2.10287 A30 2.08943 0.00000 0.00000 -0.00025 -0.00025 2.08918 A31 2.02205 0.00000 0.00000 -0.00009 -0.00009 2.02196 A32 2.06150 -0.00002 0.00000 -0.00007 -0.00007 2.06143 A33 2.10772 0.00004 0.00000 0.00021 0.00021 2.10793 A34 2.10138 -0.00002 0.00000 -0.00011 -0.00011 2.10127 A35 2.06173 -0.00003 0.00000 -0.00023 -0.00023 2.06149 A36 2.10772 0.00002 0.00000 0.00005 0.00005 2.10777 A37 2.10111 0.00001 0.00000 0.00020 0.00020 2.10131 A38 1.87332 -0.00001 0.00000 -0.00030 -0.00030 1.87302 A39 1.92410 0.00000 0.00000 0.00004 0.00004 1.92414 A40 1.98119 0.00002 0.00000 0.00006 0.00006 1.98125 A41 1.85480 0.00000 0.00000 0.00021 0.00021 1.85501 A42 1.90528 0.00000 0.00000 -0.00011 -0.00011 1.90517 A43 1.92019 -0.00001 0.00000 0.00010 0.00010 1.92030 A44 1.98136 0.00000 0.00000 -0.00016 -0.00016 1.98120 A45 1.87280 -0.00001 0.00000 0.00016 0.00016 1.87296 A46 1.92410 0.00001 0.00000 0.00012 0.00012 1.92422 A47 1.90508 0.00001 0.00000 0.00009 0.00009 1.90518 A48 1.92034 -0.00001 0.00000 -0.00006 -0.00006 1.92028 A49 1.85521 0.00000 0.00000 -0.00015 -0.00015 1.85506 D1 -0.00226 0.00000 0.00000 0.00183 0.00183 -0.00043 D2 2.63701 0.00000 0.00000 0.00135 0.00135 2.63835 D3 -1.79447 0.00003 0.00000 0.00257 0.00257 -1.79190 D4 -2.64019 0.00000 0.00000 0.00177 0.00177 -2.63842 D5 -0.00092 0.00000 0.00000 0.00128 0.00128 0.00036 D6 1.85079 0.00003 0.00000 0.00250 0.00250 1.85329 D7 1.78991 -0.00001 0.00000 0.00189 0.00189 1.79180 D8 -1.85400 -0.00002 0.00000 0.00140 0.00140 -1.85260 D9 -0.00229 0.00002 0.00000 0.00262 0.00262 0.00033 D10 -0.01017 0.00001 0.00000 -0.00003 -0.00003 -0.01020 D11 3.12818 0.00001 0.00000 0.00036 0.00036 3.12854 D12 -2.68170 0.00000 0.00000 -0.00018 -0.00018 -2.68188 D13 0.45665 0.00000 0.00000 0.00021 0.00021 0.45686 D14 1.93942 0.00002 0.00000 -0.00048 -0.00048 1.93894 D15 -1.20542 0.00001 0.00000 -0.00009 -0.00009 -1.20551 D16 -1.03421 -0.00003 0.00000 -0.00232 -0.00232 -1.03653 D17 3.13255 -0.00001 0.00000 -0.00189 -0.00189 3.13066 D18 1.07310 -0.00001 0.00000 -0.00172 -0.00172 1.07138 D19 1.19727 -0.00001 0.00000 -0.00212 -0.00212 1.19515 D20 -0.91915 0.00001 0.00000 -0.00170 -0.00170 -0.92085 D21 -2.97860 0.00001 0.00000 -0.00153 -0.00153 -2.98013 D22 -2.97720 -0.00003 0.00000 -0.00217 -0.00217 -2.97938 D23 1.18956 -0.00001 0.00000 -0.00175 -0.00175 1.18781 D24 -0.86989 -0.00001 0.00000 -0.00158 -0.00158 -0.87147 D25 0.01174 -0.00001 0.00000 -0.00214 -0.00214 0.00960 D26 -3.12592 -0.00002 0.00000 -0.00318 -0.00318 -3.12910 D27 2.68460 0.00000 0.00000 -0.00251 -0.00251 2.68209 D28 -0.45306 -0.00002 0.00000 -0.00355 -0.00355 -0.45661 D29 -1.93662 -0.00001 0.00000 -0.00287 -0.00287 -1.93950 D30 1.20891 -0.00002 0.00000 -0.00391 -0.00391 1.20500 D31 1.03801 0.00002 0.00000 -0.00208 -0.00208 1.03593 D32 -3.12947 0.00001 0.00000 -0.00168 -0.00168 -3.13115 D33 -1.06998 0.00001 0.00000 -0.00193 -0.00193 -1.07192 D34 -1.19384 0.00001 0.00000 -0.00190 -0.00190 -1.19573 D35 0.92187 0.00001 0.00000 -0.00150 -0.00150 0.92037 D36 2.98135 0.00000 0.00000 -0.00176 -0.00176 2.97960 D37 2.98052 0.00002 0.00000 -0.00161 -0.00161 2.97891 D38 -1.18695 0.00002 0.00000 -0.00121 -0.00121 -1.18817 D39 0.87253 0.00002 0.00000 -0.00147 -0.00147 0.87106 D40 -0.01810 0.00002 0.00000 0.00212 0.00212 -0.01598 D41 3.12039 0.00002 0.00000 0.00294 0.00294 3.12333 D42 0.01752 -0.00002 0.00000 -0.00131 -0.00131 0.01620 D43 -3.12152 -0.00001 0.00000 -0.00162 -0.00162 -3.12314 D44 1.19663 0.00001 0.00000 -0.00013 -0.00013 1.19650 D45 -1.77584 0.00001 0.00000 -0.00029 -0.00029 -1.77614 D46 2.94969 -0.00001 0.00000 -0.00034 -0.00034 2.94935 D47 -0.02278 -0.00001 0.00000 -0.00051 -0.00051 -0.02329 D48 -0.59990 0.00000 0.00000 0.00009 0.00009 -0.59981 D49 2.71081 0.00000 0.00000 -0.00008 -0.00008 2.71073 D50 -1.14930 -0.00001 0.00000 -0.00248 -0.00248 -1.15178 D51 3.02744 -0.00001 0.00000 -0.00262 -0.00261 3.02483 D52 1.01423 -0.00001 0.00000 -0.00259 -0.00259 1.01164 D53 0.57658 0.00000 0.00000 -0.00260 -0.00260 0.57398 D54 -1.52986 0.00000 0.00000 -0.00273 -0.00273 -1.53259 D55 2.74011 0.00000 0.00000 -0.00271 -0.00271 2.73740 D56 -2.95469 0.00000 0.00000 -0.00226 -0.00226 -2.95695 D57 1.22205 0.00000 0.00000 -0.00240 -0.00240 1.21966 D58 -0.79116 0.00000 0.00000 -0.00237 -0.00237 -0.79353 D59 -1.19627 0.00000 0.00000 -0.00016 -0.00016 -1.19643 D60 1.77587 0.00000 0.00000 -0.00002 -0.00002 1.77584 D61 -2.94948 0.00000 0.00000 0.00032 0.00032 -2.94915 D62 0.02266 0.00000 0.00000 0.00046 0.00046 0.02312 D63 0.59932 -0.00001 0.00000 0.00016 0.00016 0.59948 D64 -2.71173 -0.00001 0.00000 0.00030 0.00030 -2.71143 D65 -3.02213 0.00000 0.00000 -0.00256 -0.00256 -3.02469 D66 -1.00910 0.00000 0.00000 -0.00246 -0.00246 -1.01156 D67 1.15411 0.00000 0.00000 -0.00225 -0.00225 1.15185 D68 1.53602 -0.00001 0.00000 -0.00305 -0.00305 1.53297 D69 -2.73414 -0.00001 0.00000 -0.00295 -0.00295 -2.73709 D70 -0.57093 -0.00001 0.00000 -0.00274 -0.00274 -0.57367 D71 -1.21648 -0.00002 0.00000 -0.00333 -0.00333 -1.21980 D72 0.79655 -0.00002 0.00000 -0.00323 -0.00323 0.79332 D73 2.95975 -0.00002 0.00000 -0.00302 -0.00302 2.95674 D74 -0.00084 0.00000 0.00000 0.00099 0.00099 0.00015 D75 -2.97364 0.00000 0.00000 0.00087 0.00087 -2.97278 D76 2.97228 0.00000 0.00000 0.00119 0.00119 2.97346 D77 -0.00053 0.00000 0.00000 0.00106 0.00106 0.00053 D78 -0.00381 0.00001 0.00000 0.00368 0.00368 -0.00013 D79 2.08434 0.00000 0.00000 0.00385 0.00385 2.08819 D80 -2.16938 0.00000 0.00000 0.00369 0.00369 -2.16569 D81 -2.09267 0.00001 0.00000 0.00410 0.00410 -2.08856 D82 -0.00451 0.00001 0.00000 0.00427 0.00427 -0.00024 D83 2.02495 0.00000 0.00000 0.00411 0.00411 2.02906 D84 2.16152 0.00002 0.00000 0.00386 0.00386 2.16537 D85 -2.03352 0.00001 0.00000 0.00403 0.00403 -2.02949 D86 -0.00405 0.00001 0.00000 0.00387 0.00387 -0.00019 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008626 0.001800 NO RMS Displacement 0.002116 0.001200 NO Predicted change in Energy=-9.437985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409114 8.839744 -1.900919 2 6 0 -8.828889 10.184233 -1.968123 3 8 0 -9.300154 9.406725 0.210012 4 1 0 -9.166856 10.707305 -2.865815 5 1 0 -8.365210 8.138380 -2.737498 6 6 0 -9.395984 10.529843 -0.636347 7 6 0 -8.717851 8.356112 -0.527745 8 8 0 -9.902343 11.527851 -0.149188 9 8 0 -8.582480 7.296278 0.062296 10 6 0 -6.241000 8.839272 -1.805273 11 6 0 -7.047640 11.424158 -1.935148 12 6 0 -6.120493 9.504708 -3.024747 13 6 0 -6.536204 10.836521 -3.091662 14 1 0 -7.551675 12.403319 -1.981342 15 1 0 -6.098519 7.747789 -1.747500 16 6 0 -6.495883 11.039674 -0.605777 17 1 0 -5.616135 11.712176 -0.400769 18 1 0 -7.247950 11.249213 0.202862 19 6 0 -6.042889 9.588382 -0.532891 20 1 0 -4.943102 9.556102 -0.292740 21 1 0 -6.565721 9.064004 0.312733 22 1 0 -5.860726 8.956314 -3.941617 23 1 0 -6.608046 11.348813 -4.061857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410099 0.000000 3 O 2.360391 2.360271 0.000000 4 H 2.234498 1.092555 3.342153 0.000000 5 H 1.092567 2.234380 3.342250 2.694156 0.000000 6 C 2.330127 1.488177 1.409575 2.248226 3.346106 7 C 1.488228 2.330031 1.409663 3.346085 2.248282 8 O 3.538957 2.503225 2.234017 2.931603 4.533281 9 O 2.503309 3.538871 2.234024 4.533259 2.931755 10 C 2.170223 2.921063 3.706993 3.629728 2.423337 11 C 2.921298 2.170564 3.707501 2.423034 3.629889 12 C 2.634949 2.985568 4.536905 3.278998 2.643505 13 C 2.985429 2.635190 4.537046 2.643489 3.278821 14 H 3.666161 2.560428 4.103509 2.503510 4.407189 15 H 2.560225 3.666041 4.102973 4.407273 2.504106 16 C 3.190226 2.833846 3.346038 3.514589 4.056615 17 H 4.278090 3.887544 4.388639 4.437774 5.078360 18 H 3.402901 2.889069 2.757961 3.659595 4.423942 19 C 2.833898 3.190097 3.345844 4.056314 3.515106 20 H 3.887499 4.277943 4.388505 5.077999 4.438198 21 H 2.889402 3.402814 2.757740 4.423743 3.660444 22 H 3.266852 3.769941 5.410042 3.892790 2.896784 23 H 3.769474 3.266820 5.409992 2.896473 3.892099 6 7 8 9 10 6 C 0.000000 7 C 2.279642 0.000000 8 O 1.220550 3.406796 0.000000 9 O 3.406734 1.220542 4.437677 0.000000 10 C 3.765414 2.828482 4.834926 3.369151 0.000000 11 C 2.828675 3.766071 3.368937 4.835795 2.710935 12 C 4.181411 3.781608 5.163752 4.524199 1.394433 13 C 3.781662 4.181589 4.524045 5.164109 2.393939 14 H 2.953032 4.455647 3.106264 5.596506 3.801486 15 H 4.455083 2.952754 5.595762 3.106330 1.102259 16 C 2.944732 3.484930 3.471421 4.337422 2.519032 17 H 3.967451 4.571644 4.297541 5.339831 3.258322 18 H 2.415742 3.326323 2.692096 4.174497 3.294597 19 C 3.484292 2.945154 4.336375 3.472393 1.489754 20 H 4.571038 3.967862 5.338771 4.298596 2.118051 21 H 3.325631 2.416439 4.173363 2.693491 2.154507 22 H 5.089091 4.491984 6.109827 5.118103 2.173079 23 H 4.491929 5.088957 5.117952 6.109834 3.394803 11 12 13 14 15 11 C 0.000000 12 C 2.393975 0.000000 13 C 1.394420 1.396789 0.000000 14 H 1.102244 3.396899 2.172291 0.000000 15 H 3.801543 2.172235 3.396853 4.882653 0.000000 16 C 1.489796 2.889369 2.494498 2.205993 3.506841 17 H 2.118132 3.465913 2.975602 2.592722 4.214587 18 H 2.154488 3.838218 3.395701 2.488967 4.169541 19 C 2.519111 2.494468 2.889381 3.506895 2.205935 20 H 3.258254 2.975358 3.465749 4.214579 2.592549 21 H 3.294775 3.395765 3.838306 4.169641 2.489028 22 H 3.394839 1.099484 2.171145 4.310896 2.516193 23 H 2.172973 2.171182 1.099492 2.516140 4.310829 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124015 1.800424 0.000000 19 C 1.522092 2.170271 2.179877 0.000000 20 H 2.170278 2.261260 2.902511 1.126165 0.000000 21 H 2.179865 2.902346 2.291864 1.124013 1.800458 22 H 3.983922 4.493574 4.935431 3.471614 3.809998 23 H 3.471691 3.810445 4.313609 3.983983 4.493562 21 22 23 21 H 0.000000 22 H 4.313711 0.000000 23 H 4.935502 2.509382 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 -0.292144 -0.705278 -1.099764 2 6 0 -0.291957 0.704821 -1.100057 3 8 0 -2.077182 0.000495 0.273907 4 1 0 0.066739 1.346733 -1.908118 5 1 0 0.066099 -1.347424 -1.907857 6 6 0 -1.424689 1.140028 -0.238557 7 6 0 -1.425396 -1.139614 -0.238417 8 8 0 -1.884973 2.219253 0.097830 9 8 0 -1.886585 -2.218424 0.098027 10 6 0 1.370024 -1.355680 0.134758 11 6 0 1.371090 1.355255 0.133863 12 6 0 2.306384 -0.699251 -0.663223 13 6 0 2.306850 0.697538 -0.663739 14 1 0 1.212619 2.441105 0.030146 15 1 0 1.211015 -2.441547 0.031887 16 6 0 0.965889 0.761376 1.438704 17 1 0 1.692812 1.130988 2.215372 18 1 0 -0.044822 1.146708 1.744303 19 6 0 0.965390 -0.760716 1.439234 20 1 0 1.692258 -1.130272 2.215983 21 1 0 -0.045521 -1.145156 1.745290 22 1 0 2.914815 -1.255994 -1.390349 23 1 0 2.915254 1.253387 -1.391585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200368 0.8809161 0.6754484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5628168597 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197799972E-01 A.U. after 19 cycles Convg = 0.3670D-08 -V/T = 0.9997 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 -0.000034459 0.000012747 0.000032018 2 6 0.000041338 0.000020973 -0.000006713 3 8 0.000003053 -0.000043314 0.000032722 4 1 -0.000025618 -0.000017895 -0.000013663 5 1 -0.000008644 -0.000007219 -0.000003453 6 6 -0.000023873 0.000027108 -0.000038701 7 6 0.000012699 -0.000004804 -0.000004730 8 8 0.000004647 -0.000028071 0.000006035 9 8 -0.000008814 0.000032326 -0.000007571 10 6 0.000042216 -0.000009411 -0.000059625 11 6 0.000049854 -0.000029345 -0.000017671 12 6 -0.000005038 0.000029477 0.000062867 13 6 -0.000028081 0.000001356 0.000067138 14 1 -0.000004890 -0.000001868 -0.000010247 15 1 -0.000013443 -0.000001865 -0.000008722 16 6 0.000006165 -0.000003968 -0.000029696 17 1 0.000001715 -0.000001739 -0.000002965 18 1 0.000002071 0.000003862 0.000002963 19 6 -0.000010477 0.000032476 -0.000016323 20 1 -0.000000133 0.000002915 0.000003071 21 1 -0.000002129 -0.000004600 -0.000002582 22 1 -0.000009849 -0.000009121 0.000008891 23 1 0.000011690 -0.000000021 0.000006958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067138 RMS 0.000022964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074140 RMS 0.000011790 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.07059 0.00148 0.00416 0.00788 0.00852 Eigenvalues --- 0.00961 0.01157 0.01665 0.01698 0.01836 Eigenvalues --- 0.01885 0.02610 0.02662 0.03056 0.03448 Eigenvalues --- 0.03511 0.03587 0.03697 0.03784 0.03836 Eigenvalues --- 0.04161 0.04375 0.04634 0.05052 0.06180 Eigenvalues --- 0.06630 0.07134 0.07279 0.07474 0.08484 Eigenvalues --- 0.08690 0.08954 0.09492 0.09909 0.10467 Eigenvalues --- 0.12156 0.12564 0.14964 0.16273 0.21603 Eigenvalues --- 0.26641 0.29157 0.29692 0.30890 0.32246 Eigenvalues --- 0.32267 0.32384 0.33161 0.33818 0.35417 Eigenvalues --- 0.36535 0.37368 0.37883 0.37929 0.38274 Eigenvalues --- 0.39756 0.40641 0.43842 0.51014 0.52743 Eigenvalues --- 0.63317 0.93748 0.953321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R4 D2 R10 D7 1 0.48023 0.45049 0.19112 0.17019 -0.16824 D4 D28 D3 D12 D27 1 -0.16601 0.15858 0.15677 -0.15232 0.14490 RFO step: Lambda0=4.782343029D-09 Lambda=-1.19987726D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015519 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.00001 0.00000 -0.00001 -0.00001 2.66469 R2 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R3 2.81234 -0.00001 0.00000 -0.00009 -0.00009 2.81226 R4 4.10113 0.00001 0.00000 0.00019 0.00019 4.10132 R5 2.06463 0.00000 0.00000 0.00003 0.00003 2.06465 R6 2.81225 0.00000 0.00000 -0.00005 -0.00005 2.81219 R7 4.10177 0.00001 0.00000 -0.00031 -0.00031 4.10146 R8 2.66371 0.00003 0.00000 0.00016 0.00016 2.66387 R9 2.66388 -0.00002 0.00000 -0.00006 -0.00006 2.66382 R10 4.57887 0.00002 0.00000 0.00010 0.00010 4.57897 R11 4.57944 0.00001 0.00000 0.00018 0.00018 4.57963 R12 2.30651 -0.00002 0.00000 -0.00005 -0.00005 2.30645 R13 2.30649 -0.00003 0.00000 -0.00002 -0.00002 2.30647 R14 2.63510 -0.00007 0.00000 -0.00014 -0.00014 2.63496 R15 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08296 R16 2.81523 -0.00001 0.00000 0.00005 0.00005 2.81528 R17 2.63507 -0.00007 0.00000 -0.00013 -0.00013 2.63494 R18 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R19 2.81531 -0.00003 0.00000 -0.00010 -0.00010 2.81521 R20 2.63955 -0.00002 0.00000 -0.00005 -0.00005 2.63950 R21 2.07772 -0.00001 0.00000 0.00000 0.00000 2.07772 R22 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R23 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R24 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R25 2.87634 -0.00002 0.00000 -0.00003 -0.00003 2.87631 R26 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R27 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A1 2.19881 0.00000 0.00000 -0.00005 -0.00005 2.19877 A2 1.86719 0.00001 0.00000 0.00011 0.00011 1.86729 A3 1.87518 -0.00001 0.00000 -0.00007 -0.00007 1.87512 A4 2.10160 0.00000 0.00000 -0.00004 -0.00004 2.10156 A5 1.56426 0.00000 0.00000 0.00000 0.00000 1.56426 A6 1.73809 0.00000 0.00000 0.00002 0.00002 1.73811 A7 2.19905 -0.00001 0.00000 -0.00021 -0.00021 2.19884 A8 1.86735 -0.00001 0.00000 -0.00009 -0.00009 1.86725 A9 1.87512 0.00000 0.00000 0.00013 0.00013 1.87524 A10 2.10160 0.00001 0.00000 0.00007 0.00007 2.10167 A11 1.56364 0.00000 0.00000 0.00020 0.00020 1.56384 A12 1.73803 0.00001 0.00000 0.00014 0.00014 1.73817 A13 1.88354 -0.00002 0.00000 -0.00006 -0.00006 1.88349 A14 1.90327 0.00000 0.00000 0.00005 0.00005 1.90332 A15 2.35346 0.00002 0.00000 0.00017 0.00017 2.35363 A16 2.02645 -0.00002 0.00000 -0.00022 -0.00022 2.02624 A17 1.90328 0.00001 0.00000 0.00000 0.00000 1.90328 A18 2.35354 0.00001 0.00000 0.00004 0.00004 2.35358 A19 2.02636 -0.00002 0.00000 -0.00004 -0.00004 2.02633 A20 1.61850 0.00000 0.00000 -0.00006 -0.00006 1.61844 A21 1.70284 -0.00001 0.00000 0.00000 0.00000 1.70284 A22 1.74202 0.00000 0.00000 -0.00014 -0.00014 1.74187 A23 2.10274 0.00001 0.00000 0.00012 0.00012 2.10286 A24 2.08918 -0.00002 0.00000 -0.00011 -0.00011 2.08907 A25 2.02191 0.00001 0.00000 0.00007 0.00007 2.02198 A26 1.61847 0.00000 0.00000 0.00000 0.00000 1.61847 A27 1.70274 0.00000 0.00000 -0.00004 -0.00004 1.70270 A28 1.74169 0.00001 0.00000 0.00010 0.00010 1.74179 A29 2.10287 0.00000 0.00000 -0.00010 -0.00010 2.10277 A30 2.08918 -0.00001 0.00000 -0.00012 -0.00012 2.08906 A31 2.02196 0.00000 0.00000 0.00020 0.00020 2.02216 A32 2.06143 0.00001 0.00000 0.00007 0.00007 2.06150 A33 2.10793 -0.00002 0.00000 -0.00014 -0.00014 2.10780 A34 2.10127 0.00000 0.00000 0.00005 0.00005 2.10132 A35 2.06149 0.00001 0.00000 0.00009 0.00009 2.06158 A36 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A37 2.10131 -0.00001 0.00000 -0.00007 -0.00007 2.10124 A38 1.87302 0.00000 0.00000 -0.00004 -0.00004 1.87298 A39 1.92414 0.00000 0.00000 0.00004 0.00004 1.92418 A40 1.98125 0.00000 0.00000 -0.00002 -0.00002 1.98123 A41 1.85501 0.00000 0.00000 0.00003 0.00003 1.85503 A42 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A43 1.92030 0.00000 0.00000 0.00002 0.00002 1.92032 A44 1.98120 0.00000 0.00000 0.00011 0.00011 1.98130 A45 1.87296 0.00000 0.00000 0.00004 0.00004 1.87299 A46 1.92422 0.00000 0.00000 -0.00010 -0.00010 1.92412 A47 1.90518 0.00000 0.00000 -0.00005 -0.00005 1.90512 A48 1.92028 0.00000 0.00000 0.00002 0.00002 1.92030 A49 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85503 D1 -0.00043 0.00001 0.00000 0.00033 0.00033 -0.00010 D2 2.63835 -0.00001 0.00000 -0.00010 -0.00010 2.63825 D3 -1.79190 0.00000 0.00000 0.00007 0.00007 -1.79183 D4 -2.63842 0.00000 0.00000 0.00030 0.00030 -2.63813 D5 0.00036 -0.00001 0.00000 -0.00013 -0.00013 0.00022 D6 1.85329 0.00000 0.00000 0.00003 0.00003 1.85332 D7 1.79180 0.00000 0.00000 0.00026 0.00026 1.79206 D8 -1.85260 -0.00002 0.00000 -0.00017 -0.00017 -1.85277 D9 0.00033 -0.00001 0.00000 0.00000 0.00000 0.00033 D10 -0.01020 0.00001 0.00000 0.00012 0.00012 -0.01008 D11 3.12854 0.00000 0.00000 0.00016 0.00016 3.12870 D12 -2.68188 0.00001 0.00000 0.00009 0.00009 -2.68179 D13 0.45686 0.00000 0.00000 0.00013 0.00013 0.45699 D14 1.93894 0.00001 0.00000 0.00009 0.00009 1.93903 D15 -1.20551 0.00000 0.00000 0.00013 0.00013 -1.20538 D16 -1.03653 0.00002 0.00000 0.00007 0.00007 -1.03645 D17 3.13066 0.00001 0.00000 -0.00004 -0.00004 3.13062 D18 1.07138 0.00000 0.00000 -0.00008 -0.00008 1.07130 D19 1.19515 0.00001 0.00000 0.00001 0.00001 1.19516 D20 -0.92085 0.00000 0.00000 -0.00010 -0.00010 -0.92095 D21 -2.98013 -0.00001 0.00000 -0.00014 -0.00014 -2.98027 D22 -2.97938 0.00001 0.00000 -0.00003 -0.00003 -2.97941 D23 1.18781 0.00000 0.00000 -0.00014 -0.00014 1.18767 D24 -0.87147 -0.00001 0.00000 -0.00018 -0.00018 -0.87165 D25 0.00960 0.00001 0.00000 0.00010 0.00010 0.00970 D26 -3.12910 0.00001 0.00000 0.00010 0.00010 -3.12899 D27 2.68209 -0.00001 0.00000 -0.00039 -0.00039 2.68170 D28 -0.45661 -0.00001 0.00000 -0.00039 -0.00039 -0.45700 D29 -1.93950 0.00001 0.00000 -0.00006 -0.00006 -1.93955 D30 1.20500 0.00001 0.00000 -0.00006 -0.00006 1.20494 D31 1.03593 -0.00001 0.00000 -0.00008 -0.00008 1.03585 D32 -3.13115 -0.00001 0.00000 -0.00020 -0.00020 -3.13134 D33 -1.07192 0.00000 0.00000 0.00002 0.00002 -1.07190 D34 -1.19573 0.00000 0.00000 0.00003 0.00003 -1.19570 D35 0.92037 0.00000 0.00000 -0.00008 -0.00008 0.92029 D36 2.97960 0.00001 0.00000 0.00014 0.00014 2.97974 D37 2.97891 -0.00001 0.00000 -0.00009 -0.00009 2.97882 D38 -1.18817 -0.00001 0.00000 -0.00020 -0.00020 -1.18837 D39 0.87106 0.00000 0.00000 0.00002 0.00002 0.87108 D40 -0.01598 0.00000 0.00000 -0.00003 -0.00003 -0.01601 D41 3.12333 0.00000 0.00000 -0.00003 -0.00003 3.12330 D42 0.01620 0.00000 0.00000 -0.00006 -0.00006 0.01615 D43 -3.12314 0.00000 0.00000 -0.00009 -0.00009 -3.12323 D44 1.19650 0.00000 0.00000 -0.00003 -0.00003 1.19647 D45 -1.77614 0.00000 0.00000 0.00006 0.00006 -1.77608 D46 2.94935 -0.00001 0.00000 -0.00005 -0.00005 2.94930 D47 -0.02329 0.00000 0.00000 0.00004 0.00004 -0.02325 D48 -0.59981 0.00000 0.00000 0.00019 0.00019 -0.59962 D49 2.71073 0.00000 0.00000 0.00028 0.00028 2.71102 D50 -1.15178 0.00000 0.00000 -0.00013 -0.00013 -1.15191 D51 3.02483 0.00000 0.00000 -0.00016 -0.00016 3.02467 D52 1.01164 0.00000 0.00000 -0.00010 -0.00010 1.01154 D53 0.57398 0.00000 0.00000 -0.00032 -0.00032 0.57366 D54 -1.53259 0.00000 0.00000 -0.00035 -0.00035 -1.53294 D55 2.73740 0.00000 0.00000 -0.00029 -0.00029 2.73712 D56 -2.95695 0.00000 0.00000 -0.00007 -0.00007 -2.95703 D57 1.21966 0.00000 0.00000 -0.00010 -0.00010 1.21956 D58 -0.79353 0.00000 0.00000 -0.00004 -0.00004 -0.79357 D59 -1.19643 0.00000 0.00000 0.00004 0.00004 -1.19640 D60 1.77584 0.00000 0.00000 0.00032 0.00032 1.77617 D61 -2.94915 0.00000 0.00000 0.00010 0.00010 -2.94906 D62 0.02312 0.00001 0.00000 0.00038 0.00038 0.02351 D63 0.59948 0.00001 0.00000 0.00013 0.00013 0.59961 D64 -2.71143 0.00001 0.00000 0.00042 0.00042 -2.71101 D65 -3.02469 0.00000 0.00000 -0.00029 -0.00029 -3.02498 D66 -1.01156 0.00000 0.00000 -0.00026 -0.00026 -1.01183 D67 1.15185 0.00000 0.00000 -0.00021 -0.00021 1.15165 D68 1.53297 0.00000 0.00000 -0.00032 -0.00032 1.53265 D69 -2.73709 0.00000 0.00000 -0.00029 -0.00029 -2.73738 D70 -0.57367 0.00000 0.00000 -0.00024 -0.00024 -0.57391 D71 -1.21980 0.00000 0.00000 -0.00022 -0.00022 -1.22002 D72 0.79332 0.00000 0.00000 -0.00019 -0.00019 0.79313 D73 2.95674 0.00000 0.00000 -0.00014 -0.00014 2.95660 D74 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D75 -2.97278 0.00000 0.00000 -0.00036 -0.00036 -2.97313 D76 2.97346 0.00000 0.00000 -0.00017 -0.00017 2.97329 D77 0.00053 -0.00001 0.00000 -0.00047 -0.00047 0.00007 D78 -0.00013 0.00000 0.00000 0.00032 0.00032 0.00018 D79 2.08819 0.00000 0.00000 0.00040 0.00040 2.08858 D80 -2.16569 0.00000 0.00000 0.00035 0.00035 -2.16534 D81 -2.08856 0.00000 0.00000 0.00041 0.00041 -2.08815 D82 -0.00024 0.00000 0.00000 0.00049 0.00049 0.00024 D83 2.02906 0.00000 0.00000 0.00044 0.00044 2.02950 D84 2.16537 0.00000 0.00000 0.00038 0.00038 2.16575 D85 -2.02949 0.00000 0.00000 0.00046 0.00046 -2.02903 D86 -0.00019 0.00000 0.00000 0.00041 0.00041 0.00023 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-5.760370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4882 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4882 -DE/DX = 0.0 ! ! R7 R(2,11) 2.1706 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4096 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4097 -DE/DX = 0.0 ! ! R10 R(4,11) 2.423 -DE/DX = 0.0 ! ! R11 R(5,10) 2.4233 -DE/DX = 0.0 ! ! R12 R(6,8) 1.2206 -DE/DX = 0.0 ! ! R13 R(7,9) 1.2205 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3944 -DE/DX = -0.0001 ! ! R15 R(10,15) 1.1023 -DE/DX = 0.0 ! ! R16 R(10,19) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3944 -DE/DX = -0.0001 ! ! R18 R(11,14) 1.1022 -DE/DX = 0.0 ! ! R19 R(11,16) 1.4898 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3968 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0995 -DE/DX = 0.0 ! ! R22 R(13,23) 1.0995 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R24 R(16,18) 1.124 -DE/DX = 0.0 ! ! R25 R(16,19) 1.5221 -DE/DX = 0.0 ! ! R26 R(19,20) 1.1262 -DE/DX = 0.0 ! ! R27 R(19,21) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.9828 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.9819 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.4402 -DE/DX = 0.0 ! ! A4 A(5,1,7) 120.4129 -DE/DX = 0.0 ! ! A5 A(5,1,10) 89.6254 -DE/DX = 0.0 ! ! A6 A(7,1,10) 99.5853 -DE/DX = 0.0 ! ! A7 A(1,2,4) 125.9961 -DE/DX = 0.0 ! ! A8 A(1,2,6) 106.991 -DE/DX = 0.0 ! ! A9 A(1,2,11) 107.4363 -DE/DX = 0.0 ! ! A10 A(4,2,6) 120.413 -DE/DX = 0.0 ! ! A11 A(4,2,11) 89.5901 -DE/DX = 0.0 ! ! A12 A(6,2,11) 99.582 -DE/DX = 0.0 ! ! A13 A(6,3,7) 107.9192 -DE/DX = 0.0 ! ! A14 A(2,6,3) 109.0495 -DE/DX = 0.0 ! ! A15 A(2,6,8) 134.8431 -DE/DX = 0.0 ! ! A16 A(3,6,8) 116.1073 -DE/DX = 0.0 ! ! A17 A(1,7,3) 109.0499 -DE/DX = 0.0 ! ! A18 A(1,7,9) 134.8478 -DE/DX = 0.0 ! ! A19 A(3,7,9) 116.1021 -DE/DX = 0.0 ! ! A20 A(1,10,12) 92.7335 -DE/DX = 0.0 ! ! A21 A(1,10,15) 97.5657 -DE/DX = 0.0 ! ! A22 A(1,10,19) 99.8102 -DE/DX = 0.0 ! ! A23 A(12,10,15) 120.4782 -DE/DX = 0.0 ! ! A24 A(12,10,19) 119.701 -DE/DX = 0.0 ! ! A25 A(15,10,19) 115.847 -DE/DX = 0.0 ! ! A26 A(2,11,13) 92.7314 -DE/DX = 0.0 ! ! A27 A(2,11,14) 97.5596 -DE/DX = 0.0 ! ! A28 A(2,11,16) 99.7913 -DE/DX = 0.0 ! ! A29 A(13,11,14) 120.4856 -DE/DX = 0.0 ! ! A30 A(13,11,16) 119.7014 -DE/DX = 0.0 ! ! A31 A(14,11,16) 115.8498 -DE/DX = 0.0 ! ! A32 A(10,12,13) 118.1113 -DE/DX = 0.0 ! ! A33 A(10,12,22) 120.7757 -DE/DX = 0.0 ! ! A34 A(13,12,22) 120.3937 -DE/DX = 0.0 ! ! A35 A(11,13,12) 118.1149 -DE/DX = 0.0 ! ! A36 A(11,13,23) 120.766 -DE/DX = 0.0 ! ! A37 A(12,13,23) 120.3964 -DE/DX = 0.0 ! ! A38 A(11,16,17) 107.3162 -DE/DX = 0.0 ! ! A39 A(11,16,18) 110.2452 -DE/DX = 0.0 ! ! A40 A(11,16,19) 113.5173 -DE/DX = 0.0 ! ! A41 A(17,16,18) 106.2841 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.1581 -DE/DX = 0.0 ! ! A43 A(18,16,19) 110.0249 -DE/DX = 0.0 ! ! A44 A(10,19,16) 113.5142 -DE/DX = 0.0 ! ! A45 A(10,19,20) 107.3127 -DE/DX = 0.0 ! ! A46 A(10,19,21) 110.2496 -DE/DX = 0.0 ! ! A47 A(16,19,20) 109.1585 -DE/DX = 0.0 ! ! A48 A(16,19,21) 110.024 -DE/DX = 0.0 ! ! A49 A(20,19,21) 106.287 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) -0.0246 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 151.1665 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) -102.6683 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -151.1705 -DE/DX = 0.0 ! ! D5 D(7,1,2,6) 0.0205 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) 106.1857 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) 102.6628 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -106.1462 -DE/DX = 0.0 ! ! D9 D(10,1,2,11) 0.019 -DE/DX = 0.0 ! ! D10 D(2,1,7,3) -0.5844 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 179.2521 -DE/DX = 0.0 ! ! D12 D(5,1,7,3) -153.6605 -DE/DX = 0.0 ! ! D13 D(5,1,7,9) 26.176 -DE/DX = 0.0 ! ! D14 D(10,1,7,3) 111.0931 -DE/DX = 0.0 ! ! D15 D(10,1,7,9) -69.0704 -DE/DX = 0.0 ! ! D16 D(2,1,10,12) -59.3886 -DE/DX = 0.0 ! ! D17 D(2,1,10,15) 179.3738 -DE/DX = 0.0 ! ! D18 D(2,1,10,19) 61.3855 -DE/DX = 0.0 ! ! D19 D(5,1,10,12) 68.477 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) -52.7606 -DE/DX = 0.0 ! ! D21 D(5,1,10,19) -170.7489 -DE/DX = 0.0 ! ! D22 D(7,1,10,12) -170.7057 -DE/DX = 0.0 ! ! D23 D(7,1,10,15) 68.0567 -DE/DX = 0.0 ! ! D24 D(7,1,10,19) -49.9316 -DE/DX = 0.0 ! ! D25 D(1,2,6,3) 0.5498 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) -179.2841 -DE/DX = 0.0 ! ! D27 D(4,2,6,3) 153.6723 -DE/DX = 0.0 ! ! D28 D(4,2,6,8) -26.1616 -DE/DX = 0.0 ! ! D29 D(11,2,6,3) -111.1249 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) 69.0412 -DE/DX = 0.0 ! ! D31 D(1,2,11,13) 59.3546 -DE/DX = 0.0 ! ! D32 D(1,2,11,14) -179.4014 -DE/DX = 0.0 ! ! D33 D(1,2,11,16) -61.4164 -DE/DX = 0.0 ! ! D34 D(4,2,11,13) -68.5105 -DE/DX = 0.0 ! ! D35 D(4,2,11,14) 52.7334 -DE/DX = 0.0 ! ! D36 D(4,2,11,16) 170.7184 -DE/DX = 0.0 ! ! D37 D(6,2,11,13) 170.6792 -DE/DX = 0.0 ! ! D38 D(6,2,11,14) -68.0769 -DE/DX = 0.0 ! ! D39 D(6,2,11,16) 49.9081 -DE/DX = 0.0 ! ! D40 D(7,3,6,2) -0.9154 -DE/DX = 0.0 ! ! D41 D(7,3,6,8) 178.9534 -DE/DX = 0.0 ! ! D42 D(6,3,7,1) 0.9283 -DE/DX = 0.0 ! ! D43 D(6,3,7,9) -178.9427 -DE/DX = 0.0 ! ! D44 D(1,10,12,13) 68.5545 -DE/DX = 0.0 ! ! D45 D(1,10,12,22) -101.7651 -DE/DX = 0.0 ! ! D46 D(15,10,12,13) 168.9851 -DE/DX = 0.0 ! ! D47 D(15,10,12,22) -1.3345 -DE/DX = 0.0 ! ! D48 D(19,10,12,13) -34.3668 -DE/DX = 0.0 ! ! D49 D(19,10,12,22) 155.3136 -DE/DX = 0.0 ! ! D50 D(1,10,19,16) -65.9923 -DE/DX = 0.0 ! ! D51 D(1,10,19,20) 173.3097 -DE/DX = 0.0 ! ! D52 D(1,10,19,21) 57.9625 -DE/DX = 0.0 ! ! D53 D(12,10,19,16) 32.8868 -DE/DX = 0.0 ! ! D54 D(12,10,19,20) -87.8112 -DE/DX = 0.0 ! ! D55 D(12,10,19,21) 156.8416 -DE/DX = 0.0 ! ! D56 D(15,10,19,16) -169.4208 -DE/DX = 0.0 ! ! D57 D(15,10,19,20) 69.8812 -DE/DX = 0.0 ! ! D58 D(15,10,19,21) -45.466 -DE/DX = 0.0 ! ! D59 D(2,11,13,12) -68.5507 -DE/DX = 0.0 ! ! D60 D(2,11,13,23) 101.7484 -DE/DX = 0.0 ! ! D61 D(14,11,13,12) -168.9741 -DE/DX = 0.0 ! ! D62 D(14,11,13,23) 1.3249 -DE/DX = 0.0 ! ! D63 D(16,11,13,12) 34.3475 -DE/DX = 0.0 ! ! D64 D(16,11,13,23) -155.3535 -DE/DX = 0.0 ! ! D65 D(2,11,16,17) -173.3018 -DE/DX = 0.0 ! ! D66 D(2,11,16,18) -57.9584 -DE/DX = 0.0 ! ! D67 D(2,11,16,19) 65.9964 -DE/DX = 0.0 ! ! D68 D(13,11,16,17) 87.8328 -DE/DX = 0.0 ! ! D69 D(13,11,16,18) -156.8238 -DE/DX = 0.0 ! ! D70 D(13,11,16,19) -32.869 -DE/DX = 0.0 ! ! D71 D(14,11,16,17) -69.8895 -DE/DX = 0.0 ! ! D72 D(14,11,16,18) 45.4539 -DE/DX = 0.0 ! ! D73 D(14,11,16,19) 169.4086 -DE/DX = 0.0 ! ! D74 D(10,12,13,11) 0.0087 -DE/DX = 0.0 ! ! D75 D(10,12,13,23) -170.3276 -DE/DX = 0.0 ! ! D76 D(22,12,13,11) 170.3668 -DE/DX = 0.0 ! ! D77 D(22,12,13,23) 0.0304 -DE/DX = 0.0 ! ! D78 D(11,16,19,10) -0.0077 -DE/DX = 0.0 ! ! D79 D(11,16,19,20) 119.6442 -DE/DX = 0.0 ! ! D80 D(11,16,19,21) -124.0851 -DE/DX = 0.0 ! ! D81 D(17,16,19,10) -119.6659 -DE/DX = 0.0 ! ! D82 D(17,16,19,20) -0.0139 -DE/DX = 0.0 ! ! D83 D(17,16,19,21) 116.2568 -DE/DX = 0.0 ! ! D84 D(18,16,19,10) 124.0667 -DE/DX = 0.0 ! ! D85 D(18,16,19,20) -116.2813 -DE/DX = 0.0 ! ! D86 D(18,16,19,21) -0.0106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409114 8.839744 -1.900919 2 6 0 -8.828889 10.184233 -1.968123 3 8 0 -9.300154 9.406725 0.210012 4 1 0 -9.166856 10.707305 -2.865815 5 1 0 -8.365210 8.138380 -2.737498 6 6 0 -9.395984 10.529843 -0.636347 7 6 0 -8.717851 8.356112 -0.527745 8 8 0 -9.902343 11.527851 -0.149188 9 8 0 -8.582480 7.296278 0.062296 10 6 0 -6.241000 8.839272 -1.805273 11 6 0 -7.047640 11.424158 -1.935148 12 6 0 -6.120493 9.504708 -3.024747 13 6 0 -6.536204 10.836521 -3.091662 14 1 0 -7.551675 12.403319 -1.981342 15 1 0 -6.098519 7.747789 -1.747500 16 6 0 -6.495883 11.039674 -0.605777 17 1 0 -5.616135 11.712176 -0.400769 18 1 0 -7.247950 11.249213 0.202862 19 6 0 -6.042889 9.588382 -0.532891 20 1 0 -4.943102 9.556102 -0.292740 21 1 0 -6.565721 9.064004 0.312733 22 1 0 -5.860726 8.956314 -3.941617 23 1 0 -6.608046 11.348813 -4.061857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410099 0.000000 3 O 2.360391 2.360271 0.000000 4 H 2.234498 1.092555 3.342153 0.000000 5 H 1.092567 2.234380 3.342250 2.694156 0.000000 6 C 2.330127 1.488177 1.409575 2.248226 3.346106 7 C 1.488228 2.330031 1.409663 3.346085 2.248282 8 O 3.538957 2.503225 2.234017 2.931603 4.533281 9 O 2.503309 3.538871 2.234024 4.533259 2.931755 10 C 2.170223 2.921063 3.706993 3.629728 2.423337 11 C 2.921298 2.170564 3.707501 2.423034 3.629889 12 C 2.634949 2.985568 4.536905 3.278998 2.643505 13 C 2.985429 2.635190 4.537046 2.643489 3.278821 14 H 3.666161 2.560428 4.103509 2.503510 4.407189 15 H 2.560225 3.666041 4.102973 4.407273 2.504106 16 C 3.190226 2.833846 3.346038 3.514589 4.056615 17 H 4.278090 3.887544 4.388639 4.437774 5.078360 18 H 3.402901 2.889069 2.757961 3.659595 4.423942 19 C 2.833898 3.190097 3.345844 4.056314 3.515106 20 H 3.887499 4.277943 4.388505 5.077999 4.438198 21 H 2.889402 3.402814 2.757740 4.423743 3.660444 22 H 3.266852 3.769941 5.410042 3.892790 2.896784 23 H 3.769474 3.266820 5.409992 2.896473 3.892099 6 7 8 9 10 6 C 0.000000 7 C 2.279642 0.000000 8 O 1.220550 3.406796 0.000000 9 O 3.406734 1.220542 4.437677 0.000000 10 C 3.765414 2.828482 4.834926 3.369151 0.000000 11 C 2.828675 3.766071 3.368937 4.835795 2.710935 12 C 4.181411 3.781608 5.163752 4.524199 1.394433 13 C 3.781662 4.181589 4.524045 5.164109 2.393939 14 H 2.953032 4.455647 3.106264 5.596506 3.801486 15 H 4.455083 2.952754 5.595762 3.106330 1.102259 16 C 2.944732 3.484930 3.471421 4.337422 2.519032 17 H 3.967451 4.571644 4.297541 5.339831 3.258322 18 H 2.415742 3.326323 2.692096 4.174497 3.294597 19 C 3.484292 2.945154 4.336375 3.472393 1.489754 20 H 4.571038 3.967862 5.338771 4.298596 2.118051 21 H 3.325631 2.416439 4.173363 2.693491 2.154507 22 H 5.089091 4.491984 6.109827 5.118103 2.173079 23 H 4.491929 5.088957 5.117952 6.109834 3.394803 11 12 13 14 15 11 C 0.000000 12 C 2.393975 0.000000 13 C 1.394420 1.396789 0.000000 14 H 1.102244 3.396899 2.172291 0.000000 15 H 3.801543 2.172235 3.396853 4.882653 0.000000 16 C 1.489796 2.889369 2.494498 2.205993 3.506841 17 H 2.118132 3.465913 2.975602 2.592722 4.214587 18 H 2.154488 3.838218 3.395701 2.488967 4.169541 19 C 2.519111 2.494468 2.889381 3.506895 2.205935 20 H 3.258254 2.975358 3.465749 4.214579 2.592549 21 H 3.294775 3.395765 3.838306 4.169641 2.489028 22 H 3.394839 1.099484 2.171145 4.310896 2.516193 23 H 2.172973 2.171182 1.099492 2.516140 4.310829 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124015 1.800424 0.000000 19 C 1.522092 2.170271 2.179877 0.000000 20 H 2.170278 2.261260 2.902511 1.126165 0.000000 21 H 2.179865 2.902346 2.291864 1.124013 1.800458 22 H 3.983922 4.493574 4.935431 3.471614 3.809998 23 H 3.471691 3.810445 4.313609 3.983983 4.493562 21 22 23 21 H 0.000000 22 H 4.313711 0.000000 23 H 4.935502 2.509382 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 -0.292144 -0.705278 -1.099764 2 6 0 -0.291957 0.704821 -1.100057 3 8 0 -2.077182 0.000495 0.273907 4 1 0 0.066739 1.346733 -1.908118 5 1 0 0.066099 -1.347424 -1.907857 6 6 0 -1.424689 1.140028 -0.238557 7 6 0 -1.425396 -1.139614 -0.238417 8 8 0 -1.884973 2.219253 0.097830 9 8 0 -1.886585 -2.218424 0.098027 10 6 0 1.370024 -1.355680 0.134758 11 6 0 1.371090 1.355255 0.133863 12 6 0 2.306384 -0.699251 -0.663223 13 6 0 2.306850 0.697538 -0.663739 14 1 0 1.212619 2.441105 0.030146 15 1 0 1.211015 -2.441547 0.031887 16 6 0 0.965889 0.761376 1.438704 17 1 0 1.692812 1.130988 2.215372 18 1 0 -0.044822 1.146708 1.744303 19 6 0 0.965390 -0.760716 1.439234 20 1 0 1.692258 -1.130272 2.215983 21 1 0 -0.045521 -1.145156 1.745290 22 1 0 2.914815 -1.255994 -1.390349 23 1 0 2.915254 1.253387 -1.391585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200368 0.8809161 0.6754484 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45664 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18106 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63205 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45664 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.27311 0.05627 -0.06792 -0.09394 0.48719 2 1PX -0.05309 0.06865 0.03165 0.02321 -0.03963 3 1PY 0.05242 0.01357 0.04503 -0.05795 0.11730 4 1PZ 0.06037 0.00235 -0.02502 -0.00877 -0.00359 5 2 C 1S 0.27312 0.05631 0.06786 -0.09392 0.48715 6 1PX -0.05310 0.06861 -0.03171 0.02323 -0.03964 7 1PY -0.05237 -0.01356 0.04506 0.05796 -0.11730 8 1PZ 0.06041 0.00237 0.02502 -0.00879 -0.00353 9 3 O 1S 0.48288 -0.29352 0.00022 -0.46088 -0.46400 10 1PX 0.11876 -0.04257 0.00008 -0.08631 0.01292 11 1PY -0.00003 0.00007 0.12222 0.00004 -0.00002 12 1PZ -0.08891 0.04144 -0.00004 0.06763 -0.01594 13 4 H 1S 0.07163 0.03085 0.02591 -0.01431 0.15377 14 5 H 1S 0.07163 0.03082 -0.02595 -0.01433 0.15380 15 6 C 1S 0.37147 -0.16112 0.33446 0.05825 0.08508 16 1PX -0.02024 0.07444 -0.07364 -0.03910 0.16337 17 1PY -0.06834 -0.00097 0.17587 0.29559 0.00657 18 1PZ 0.02466 -0.03758 0.05565 0.02950 -0.13813 19 7 C 1S 0.37143 -0.16148 -0.33431 0.05817 0.08513 20 1PX -0.02020 0.07453 0.07371 -0.03932 0.16340 21 1PY 0.06835 0.00113 0.17589 -0.29549 -0.00666 22 1PZ 0.02464 -0.03764 -0.05562 0.02952 -0.13811 23 8 O 1S 0.22132 -0.18429 0.54546 0.50962 -0.06028 24 1PX 0.03582 -0.01467 0.06985 0.05913 0.02654 25 1PY -0.09495 0.06410 -0.15920 -0.09973 0.01850 26 1PZ -0.02352 0.01539 -0.05009 -0.04228 -0.02492 27 9 O 1S 0.22131 -0.18490 -0.54541 0.50946 -0.06034 28 1PX 0.03590 -0.01480 -0.06999 0.05919 0.02653 29 1PY 0.09492 -0.06426 -0.15910 0.09964 -0.01853 30 1PZ -0.02352 0.01545 0.05010 -0.04227 -0.02491 31 10 C 1S 0.15882 0.32833 -0.02957 0.04127 -0.06104 32 1PX -0.00919 0.03556 0.00915 0.00893 -0.03841 33 1PY 0.04354 0.09158 0.00100 0.00708 -0.01829 34 1PZ -0.00191 0.00633 0.00086 0.00639 -0.06219 35 11 C 1S 0.15879 0.32833 0.02918 0.04131 -0.06115 36 1PX -0.00922 0.03547 -0.00919 0.00891 -0.03838 37 1PY -0.04354 -0.09160 0.00111 -0.00709 0.01828 38 1PZ -0.00187 0.00638 -0.00085 0.00639 -0.06218 39 12 C 1S 0.13693 0.34564 -0.00947 0.04424 -0.05548 40 1PX -0.03830 -0.06827 0.00481 -0.00449 -0.01091 41 1PY 0.02057 0.05541 0.00567 0.00647 -0.01007 42 1PZ 0.02400 0.05967 -0.00223 0.00923 -0.03138 43 13 C 1S 0.13692 0.34564 0.00905 0.04426 -0.05552 44 1PX -0.03831 -0.06831 -0.00473 -0.00450 -0.01088 45 1PY -0.02053 -0.05532 0.00575 -0.00645 0.01003 46 1PZ 0.02402 0.05971 0.00215 0.00924 -0.03140 47 14 H 1S 0.04654 0.08601 0.01496 0.01392 -0.00853 48 15 H 1S 0.04654 0.08600 -0.01506 0.01391 -0.00849 49 16 C 1S 0.14549 0.29658 0.01722 0.04394 -0.18421 50 1PX -0.00086 0.03293 -0.00406 0.00628 -0.02033 51 1PY -0.01975 -0.04307 0.00903 -0.00424 0.03335 52 1PZ -0.03932 -0.07024 -0.00611 -0.00608 -0.00338 53 17 H 1S 0.04080 0.09350 0.00483 0.01566 -0.07090 54 18 H 1S 0.05889 0.07907 0.01734 0.01418 -0.05516 55 19 C 1S 0.14550 0.29658 -0.01754 0.04391 -0.18418 56 1PX -0.00085 0.03296 0.00401 0.00629 -0.02035 57 1PY 0.01972 0.04300 0.00899 0.00424 -0.03336 58 1PZ -0.03934 -0.07027 0.00618 -0.00608 -0.00337 59 20 H 1S 0.04080 0.09351 -0.00493 0.01565 -0.07089 60 21 H 1S 0.05888 0.07906 -0.01740 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0.29837 0.04544 -0.43242 -0.06635 -0.11926 54 18 H 1S 0.19762 -0.14951 -0.13352 -0.12071 0.39817 55 19 C 1S -0.24899 -0.02705 -0.25766 0.01865 0.10407 56 1PX -0.06319 0.16877 -0.19034 -0.08351 -0.42098 57 1PY 0.15867 -0.01064 0.20175 -0.04231 -0.00380 58 1PZ -0.09383 -0.05015 -0.19128 0.15769 0.05312 59 20 H 1S 0.29831 -0.04553 0.43250 -0.06628 0.11953 60 21 H 1S 0.19768 0.14953 0.13360 -0.12169 -0.39784 61 22 H 1S 0.11917 -0.04265 -0.18714 -0.27910 0.16961 62 23 H 1S 0.11926 0.04270 0.18703 -0.27949 -0.16887 56 57 58 59 60 V V V V V Eigenvalues -- 0.16387 0.17567 0.18171 0.19091 0.19532 1 1 C 1S -0.00415 0.00473 -0.00559 -0.00863 -0.02760 2 1PX -0.00289 0.00258 -0.01722 -0.00538 -0.03195 3 1PY 0.00003 -0.00280 -0.00776 -0.00121 -0.27659 4 1PZ 0.04282 0.00395 -0.00819 -0.01062 -0.01327 5 2 C 1S 0.00410 0.00472 0.00558 0.00865 0.02748 6 1PX 0.00288 0.00251 0.01721 0.00537 0.03188 7 1PY -0.00003 0.00277 -0.00777 -0.00119 -0.27668 8 1PZ -0.04279 0.00401 0.00820 0.01062 0.01332 9 3 O 1S 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0.16592 0.01688 49 16 C 1S 0.11237 -0.25547 -0.11051 0.07502 0.00920 50 1PX 0.00076 0.04842 0.08386 0.09813 0.00327 51 1PY -0.30469 -0.19968 -0.01151 -0.12556 -0.00576 52 1PZ 0.37440 -0.00430 0.02142 -0.12139 -0.00583 53 17 H 1S -0.19802 0.17435 0.02024 0.00036 -0.00268 54 18 H 1S -0.07121 0.23356 0.11708 0.06698 -0.00101 55 19 C 1S -0.11218 -0.25557 0.11032 -0.07503 -0.00922 56 1PX -0.00096 0.04865 -0.08386 -0.09820 -0.00327 57 1PY -0.30508 0.19948 -0.01132 -0.12540 -0.00574 58 1PZ -0.37413 -0.00443 -0.02141 0.12148 0.00584 59 20 H 1S 0.19779 0.17431 -0.02010 -0.00034 0.00269 60 21 H 1S 0.07110 0.23364 -0.11693 -0.06698 0.00103 61 22 H 1S 0.17481 -0.19305 -0.08320 -0.20508 -0.00507 62 23 H 1S -0.17487 -0.19329 0.08300 0.20506 0.00507 61 62 V V Eigenvalues -- 0.22627 0.22978 1 1 C 1S -0.04577 -0.09853 2 1PX 0.07153 0.08630 3 1PY -0.01606 -0.04721 4 1PZ -0.06134 -0.07309 5 2 C 1S -0.04540 0.09870 6 1PX 0.07122 -0.08656 7 1PY 0.01591 -0.04721 8 1PZ -0.06107 0.07335 9 3 O 1S -0.03995 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1.21365 56 1PX 1.03864 57 1PY 0.94816 58 1PZ 0.95106 59 20 H 1S 0.89710 60 21 H 1S 0.89250 61 22 H 1S 0.85991 62 23 H 1S 0.85992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205291 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.264520 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677272 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.151504 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897099 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892503 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859909 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859921 Mulliken atomic charges: 1 1 C -0.205068 2 C -0.205291 3 O -0.264520 4 H 0.170644 5 H 0.170628 6 C 0.322728 7 C 0.322705 8 O -0.263295 9 O -0.263236 10 C -0.080767 11 C -0.080728 12 C -0.148936 13 C -0.149002 14 H 0.138112 15 H 0.138090 16 C -0.151530 17 H 0.102901 18 H 0.107502 19 C -0.151504 20 H 0.102901 21 H 0.107497 22 H 0.140091 23 H 0.140079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034441 2 C -0.034647 3 O -0.264520 4 H 0.000000 5 H 0.000000 6 C 0.322728 7 C 0.322705 8 O -0.263295 9 O -0.263236 10 C 0.057324 11 C 0.057384 12 C -0.008844 13 C -0.008923 14 H 0.000000 15 H 0.000000 16 C 0.058873 17 H 0.000000 18 H 0.000000 19 C 0.058893 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2715 Y= -0.0021 Z= -1.7782 Tot= 5.5634 N-N= 4.705628168597D+02 E-N=-7.441741751103D+02 KE=-1.462535027506D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555563 -3.149927 2 O -1.456636 -2.765647 3 O -1.444567 -3.436741 4 O -1.369124 -3.501884 5 O -1.232380 -2.630153 6 O -1.190123 -2.240497 7 O -1.181060 -2.242889 8 O -0.971649 -2.476545 9 O -0.892350 -1.863411 10 O -0.869463 -1.887184 11 O -0.832281 -2.431316 12 O -0.810290 -2.401408 13 O -0.679678 -2.122785 14 O -0.664239 -1.983748 15 O -0.654389 -2.142457 16 O -0.646806 -1.666656 17 O -0.632048 -2.284676 18 O -0.590501 -2.324425 19 O -0.583277 -1.915479 20 O -0.570266 -1.733188 21 O -0.555320 -2.266219 22 O -0.548274 -1.944523 23 O -0.542764 -1.777144 24 O -0.529818 -1.525939 25 O -0.523257 -1.414982 26 O -0.480178 -1.610093 27 O -0.469640 -1.316204 28 O -0.455378 -1.384572 29 O -0.455304 -2.669102 30 O -0.445451 -1.578704 31 O -0.432451 -2.620539 32 O -0.425441 -2.659211 33 O -0.366693 -1.680479 34 O -0.342737 -1.478024 35 V -0.040447 -1.708599 36 V -0.020128 -1.479517 37 V 0.033847 -1.662160 38 V 0.052593 -1.878829 39 V 0.063100 -1.475858 40 V 0.067009 -1.984574 41 V 0.093138 -1.514222 42 V 0.106057 -1.476217 43 V 0.115639 -1.169462 44 V 0.118896 -1.103794 45 V 0.123466 -0.896116 46 V 0.127537 -1.077968 47 V 0.132490 -0.956606 48 V 0.138318 -1.474044 49 V 0.143073 -1.390546 50 V 0.146729 -0.964057 51 V 0.147395 -1.077137 52 V 0.154504 -1.018972 53 V 0.155346 -0.911013 54 V 0.157695 -0.938904 55 V 0.158962 -0.935471 56 V 0.163875 -1.183974 57 V 0.175669 -1.156056 58 V 0.181709 -1.286941 59 V 0.190906 -1.232832 60 V 0.195323 -1.739308 61 V 0.226267 -1.887235 62 V 0.229781 -1.884265 Total kinetic energy from orbitals=-1.462535027506D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FTS\RAM1\ZDO\C10H10O3\CSY07\16-Feb-2010\0\\# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity pop=full\\Title Card Req uired\\0,1\C,-8.4091141379,8.8397435216,-1.9009185438\C,-8.8288889767, 10.1842333925,-1.9681227885\O,-9.3001537771,9.4067249726,0.21001209\H, -9.1668556236,10.7073050571,-2.8658146558\H,-8.3652104078,8.1383796919 ,-2.7374977149\C,-9.3959836588,10.5298433784,-0.6363468845\C,-8.717850 6585,8.356111841,-0.5277447661\O,-9.9023433075,11.5278507873,-0.149188 0097\O,-8.5824800821,7.2962776664,0.0622960093\C,-6.2409998077,8.83927 2387,-1.805273191\C,-7.0476400073,11.4241577283,-1.9351483674\C,-6.120 4929184,9.5047076499,-3.0247468964\C,-6.5362039822,10.8365212408,-3.09 16622557\H,-7.5516752764,12.4033187008,-1.9813424128\H,-6.098518736,7. 7477890584,-1.7474997525\C,-6.4958825653,11.0396743279,-0.6057773333\H ,-5.6161345174,11.7121759959,-0.4007689551\H,-7.2479501534,11.24921256 34,0.2028616624\C,-6.0428894688,9.5883818227,-0.5328912476\H,-4.943102 1435,9.5561019787,-0.2927398785\H,-6.5657210661,9.064004427,0.31273299 17\H,-5.8607261715,8.9563140238,-3.9416167168\H,-6.6080462658,11.34881 29964,-4.0618572631\\Version=EM64L-GDVRevH.01\State=1-A\HF=-0.0504198\ RMSD=3.670e-09\RMSF=2.296e-05\Dipole=2.0739699,-0.0008444,-0.6996162\P G=C01 [X(C10H10O3)]\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 1 minutes 50.9 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 16:26:10 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod3/DA_3exo.chk Charge = 0 Multiplicity = 1 C,0,-8.4091141379,8.8397435216,-1.9009185438 C,0,-8.8288889767,10.1842333925,-1.9681227885 O,0,-9.3001537771,9.4067249726,0.21001209 H,0,-9.1668556236,10.7073050571,-2.8658146558 H,0,-8.3652104078,8.1383796919,-2.7374977149 C,0,-9.3959836588,10.5298433784,-0.6363468845 C,0,-8.7178506585,8.356111841,-0.5277447661 O,0,-9.9023433075,11.5278507873,-0.1491880097 O,0,-8.5824800821,7.2962776664,0.0622960093 C,0,-6.2409998077,8.839272387,-1.805273191 C,0,-7.0476400073,11.4241577283,-1.9351483674 C,0,-6.1204929184,9.5047076499,-3.0247468964 C,0,-6.5362039822,10.8365212408,-3.0916622557 H,0,-7.5516752764,12.4033187008,-1.9813424128 H,0,-6.098518736,7.7477890584,-1.7474997525 C,0,-6.4958825653,11.0396743279,-0.6057773333 H,0,-5.6161345174,11.7121759959,-0.4007689551 H,0,-7.2479501534,11.2492125634,0.2028616624 C,0,-6.0428894688,9.5883818227,-0.5328912476 H,0,-4.9431021435,9.5561019787,-0.2927398785 H,0,-6.5657210661,9.064004427,0.3127329917 H,0,-5.8607261715,8.9563140238,-3.9416167168 H,0,-6.6080462658,11.3488129964,-4.0618572631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4882 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1702 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4882 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.1706 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4096 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4097 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.423 calculate D2E/DX2 analytically ! ! R11 R(5,10) 2.4233 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.2206 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.2205 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.1023 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.1022 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.4898 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3968 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(13,23) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.5221 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.1262 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.9828 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.9819 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 107.4402 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 120.4129 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 89.6254 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 99.5853 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 125.9961 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 106.991 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 107.4363 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 120.413 calculate D2E/DX2 analytically ! ! A11 A(4,2,11) 89.5901 calculate D2E/DX2 analytically ! ! A12 A(6,2,11) 99.582 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 107.9192 calculate D2E/DX2 analytically ! ! A14 A(2,6,3) 109.0495 calculate D2E/DX2 analytically ! ! A15 A(2,6,8) 134.8431 calculate D2E/DX2 analytically ! ! A16 A(3,6,8) 116.1073 calculate D2E/DX2 analytically ! ! A17 A(1,7,3) 109.0499 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 134.8478 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 116.1021 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 92.7335 calculate D2E/DX2 analytically ! ! A21 A(1,10,15) 97.5657 calculate D2E/DX2 analytically ! ! A22 A(1,10,19) 99.8102 calculate D2E/DX2 analytically ! ! A23 A(12,10,15) 120.4782 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 119.701 calculate D2E/DX2 analytically ! ! A25 A(15,10,19) 115.847 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 92.7314 calculate D2E/DX2 analytically ! ! A27 A(2,11,14) 97.5596 calculate D2E/DX2 analytically ! ! A28 A(2,11,16) 99.7913 calculate D2E/DX2 analytically ! ! A29 A(13,11,14) 120.4856 calculate D2E/DX2 analytically ! ! A30 A(13,11,16) 119.7014 calculate D2E/DX2 analytically ! ! A31 A(14,11,16) 115.8498 calculate D2E/DX2 analytically ! ! A32 A(10,12,13) 118.1113 calculate D2E/DX2 analytically ! ! A33 A(10,12,22) 120.7757 calculate D2E/DX2 analytically ! ! A34 A(13,12,22) 120.3937 calculate D2E/DX2 analytically ! ! A35 A(11,13,12) 118.1149 calculate D2E/DX2 analytically ! ! A36 A(11,13,23) 120.766 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 120.3964 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 107.3162 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 110.2452 calculate D2E/DX2 analytically ! ! A40 A(11,16,19) 113.5173 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 106.2841 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 109.1581 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 110.0249 calculate D2E/DX2 analytically ! ! A44 A(10,19,16) 113.5142 calculate D2E/DX2 analytically ! ! A45 A(10,19,20) 107.3127 calculate D2E/DX2 analytically ! ! A46 A(10,19,21) 110.2496 calculate D2E/DX2 analytically ! ! A47 A(16,19,20) 109.1585 calculate D2E/DX2 analytically ! ! A48 A(16,19,21) 110.024 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 106.287 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) -0.0246 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 151.1665 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) -102.6683 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -151.1705 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,6) 0.0205 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) 106.1857 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) 102.6628 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -106.1462 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,11) 0.019 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,3) -0.5844 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 179.2521 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,3) -153.6605 calculate D2E/DX2 analytically ! ! D13 D(5,1,7,9) 26.176 calculate D2E/DX2 analytically ! ! D14 D(10,1,7,3) 111.0931 calculate D2E/DX2 analytically ! ! D15 D(10,1,7,9) -69.0704 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,12) -59.3886 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,15) 179.3738 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,19) 61.3855 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,12) 68.477 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) -52.7606 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,19) -170.7489 calculate D2E/DX2 analytically ! ! D22 D(7,1,10,12) -170.7057 calculate D2E/DX2 analytically ! ! D23 D(7,1,10,15) 68.0567 calculate D2E/DX2 analytically ! ! D24 D(7,1,10,19) -49.9316 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,3) 0.5498 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) -179.2841 calculate D2E/DX2 analytically ! ! D27 D(4,2,6,3) 153.6723 calculate D2E/DX2 analytically ! ! D28 D(4,2,6,8) -26.1616 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,3) -111.1249 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) 69.0412 calculate D2E/DX2 analytically ! ! D31 D(1,2,11,13) 59.3546 calculate D2E/DX2 analytically ! ! D32 D(1,2,11,14) -179.4014 calculate D2E/DX2 analytically ! ! D33 D(1,2,11,16) -61.4164 calculate D2E/DX2 analytically ! ! D34 D(4,2,11,13) -68.5105 calculate D2E/DX2 analytically ! ! D35 D(4,2,11,14) 52.7334 calculate D2E/DX2 analytically ! ! D36 D(4,2,11,16) 170.7184 calculate D2E/DX2 analytically ! ! D37 D(6,2,11,13) 170.6792 calculate D2E/DX2 analytically ! ! D38 D(6,2,11,14) -68.0769 calculate D2E/DX2 analytically ! ! D39 D(6,2,11,16) 49.9081 calculate D2E/DX2 analytically ! ! D40 D(7,3,6,2) -0.9154 calculate D2E/DX2 analytically ! ! D41 D(7,3,6,8) 178.9534 calculate D2E/DX2 analytically ! ! D42 D(6,3,7,1) 0.9283 calculate D2E/DX2 analytically ! ! D43 D(6,3,7,9) -178.9427 calculate D2E/DX2 analytically ! ! D44 D(1,10,12,13) 68.5545 calculate D2E/DX2 analytically ! ! D45 D(1,10,12,22) -101.7651 calculate D2E/DX2 analytically ! ! D46 D(15,10,12,13) 168.9851 calculate D2E/DX2 analytically ! ! D47 D(15,10,12,22) -1.3345 calculate D2E/DX2 analytically ! ! D48 D(19,10,12,13) -34.3668 calculate D2E/DX2 analytically ! ! D49 D(19,10,12,22) 155.3136 calculate D2E/DX2 analytically ! ! D50 D(1,10,19,16) -65.9923 calculate D2E/DX2 analytically ! ! D51 D(1,10,19,20) 173.3097 calculate D2E/DX2 analytically ! ! D52 D(1,10,19,21) 57.9625 calculate D2E/DX2 analytically ! ! D53 D(12,10,19,16) 32.8868 calculate D2E/DX2 analytically ! ! D54 D(12,10,19,20) -87.8112 calculate D2E/DX2 analytically ! ! D55 D(12,10,19,21) 156.8416 calculate D2E/DX2 analytically ! ! D56 D(15,10,19,16) -169.4208 calculate D2E/DX2 analytically ! ! D57 D(15,10,19,20) 69.8812 calculate D2E/DX2 analytically ! ! D58 D(15,10,19,21) -45.466 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,12) -68.5507 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,23) 101.7484 calculate D2E/DX2 analytically ! ! D61 D(14,11,13,12) -168.9741 calculate D2E/DX2 analytically ! ! D62 D(14,11,13,23) 1.3249 calculate D2E/DX2 analytically ! ! D63 D(16,11,13,12) 34.3475 calculate D2E/DX2 analytically ! ! D64 D(16,11,13,23) -155.3535 calculate D2E/DX2 analytically ! ! D65 D(2,11,16,17) -173.3018 calculate D2E/DX2 analytically ! ! D66 D(2,11,16,18) -57.9584 calculate D2E/DX2 analytically ! ! D67 D(2,11,16,19) 65.9964 calculate D2E/DX2 analytically ! ! D68 D(13,11,16,17) 87.8328 calculate D2E/DX2 analytically ! ! D69 D(13,11,16,18) -156.8238 calculate D2E/DX2 analytically ! ! D70 D(13,11,16,19) -32.869 calculate D2E/DX2 analytically ! ! D71 D(14,11,16,17) -69.8895 calculate D2E/DX2 analytically ! ! D72 D(14,11,16,18) 45.4539 calculate D2E/DX2 analytically ! ! D73 D(14,11,16,19) 169.4086 calculate D2E/DX2 analytically ! ! D74 D(10,12,13,11) 0.0087 calculate D2E/DX2 analytically ! ! D75 D(10,12,13,23) -170.3276 calculate D2E/DX2 analytically ! ! D76 D(22,12,13,11) 170.3668 calculate D2E/DX2 analytically ! ! D77 D(22,12,13,23) 0.0304 calculate D2E/DX2 analytically ! ! D78 D(11,16,19,10) -0.0077 calculate D2E/DX2 analytically ! ! D79 D(11,16,19,20) 119.6442 calculate D2E/DX2 analytically ! ! D80 D(11,16,19,21) -124.0851 calculate D2E/DX2 analytically ! ! D81 D(17,16,19,10) -119.6659 calculate D2E/DX2 analytically ! ! D82 D(17,16,19,20) -0.0139 calculate D2E/DX2 analytically ! ! D83 D(17,16,19,21) 116.2568 calculate D2E/DX2 analytically ! ! D84 D(18,16,19,10) 124.0667 calculate D2E/DX2 analytically ! ! D85 D(18,16,19,20) -116.2813 calculate D2E/DX2 analytically ! ! D86 D(18,16,19,21) -0.0106 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 -8.409114 8.839744 -1.900919 2 6 0 -8.828889 10.184233 -1.968123 3 8 0 -9.300154 9.406725 0.210012 4 1 0 -9.166856 10.707305 -2.865815 5 1 0 -8.365210 8.138380 -2.737498 6 6 0 -9.395984 10.529843 -0.636347 7 6 0 -8.717851 8.356112 -0.527745 8 8 0 -9.902343 11.527851 -0.149188 9 8 0 -8.582480 7.296278 0.062296 10 6 0 -6.241000 8.839272 -1.805273 11 6 0 -7.047640 11.424158 -1.935148 12 6 0 -6.120493 9.504708 -3.024747 13 6 0 -6.536204 10.836521 -3.091662 14 1 0 -7.551675 12.403319 -1.981342 15 1 0 -6.098519 7.747789 -1.747500 16 6 0 -6.495883 11.039674 -0.605777 17 1 0 -5.616135 11.712176 -0.400769 18 1 0 -7.247950 11.249213 0.202862 19 6 0 -6.042889 9.588382 -0.532891 20 1 0 -4.943102 9.556102 -0.292740 21 1 0 -6.565721 9.064004 0.312733 22 1 0 -5.860726 8.956314 -3.941617 23 1 0 -6.608046 11.348813 -4.061857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410099 0.000000 3 O 2.360391 2.360271 0.000000 4 H 2.234498 1.092555 3.342153 0.000000 5 H 1.092567 2.234380 3.342250 2.694156 0.000000 6 C 2.330127 1.488177 1.409575 2.248226 3.346106 7 C 1.488228 2.330031 1.409663 3.346085 2.248282 8 O 3.538957 2.503225 2.234017 2.931603 4.533281 9 O 2.503309 3.538871 2.234024 4.533259 2.931755 10 C 2.170223 2.921063 3.706993 3.629728 2.423337 11 C 2.921298 2.170564 3.707501 2.423034 3.629889 12 C 2.634949 2.985568 4.536905 3.278998 2.643505 13 C 2.985429 2.635190 4.537046 2.643489 3.278821 14 H 3.666161 2.560428 4.103509 2.503510 4.407189 15 H 2.560225 3.666041 4.102973 4.407273 2.504106 16 C 3.190226 2.833846 3.346038 3.514589 4.056615 17 H 4.278090 3.887544 4.388639 4.437774 5.078360 18 H 3.402901 2.889069 2.757961 3.659595 4.423942 19 C 2.833898 3.190097 3.345844 4.056314 3.515106 20 H 3.887499 4.277943 4.388505 5.077999 4.438198 21 H 2.889402 3.402814 2.757740 4.423743 3.660444 22 H 3.266852 3.769941 5.410042 3.892790 2.896784 23 H 3.769474 3.266820 5.409992 2.896473 3.892099 6 7 8 9 10 6 C 0.000000 7 C 2.279642 0.000000 8 O 1.220550 3.406796 0.000000 9 O 3.406734 1.220542 4.437677 0.000000 10 C 3.765414 2.828482 4.834926 3.369151 0.000000 11 C 2.828675 3.766071 3.368937 4.835795 2.710935 12 C 4.181411 3.781608 5.163752 4.524199 1.394433 13 C 3.781662 4.181589 4.524045 5.164109 2.393939 14 H 2.953032 4.455647 3.106264 5.596506 3.801486 15 H 4.455083 2.952754 5.595762 3.106330 1.102259 16 C 2.944732 3.484930 3.471421 4.337422 2.519032 17 H 3.967451 4.571644 4.297541 5.339831 3.258322 18 H 2.415742 3.326323 2.692096 4.174497 3.294597 19 C 3.484292 2.945154 4.336375 3.472393 1.489754 20 H 4.571038 3.967862 5.338771 4.298596 2.118051 21 H 3.325631 2.416439 4.173363 2.693491 2.154507 22 H 5.089091 4.491984 6.109827 5.118103 2.173079 23 H 4.491929 5.088957 5.117952 6.109834 3.394803 11 12 13 14 15 11 C 0.000000 12 C 2.393975 0.000000 13 C 1.394420 1.396789 0.000000 14 H 1.102244 3.396899 2.172291 0.000000 15 H 3.801543 2.172235 3.396853 4.882653 0.000000 16 C 1.489796 2.889369 2.494498 2.205993 3.506841 17 H 2.118132 3.465913 2.975602 2.592722 4.214587 18 H 2.154488 3.838218 3.395701 2.488967 4.169541 19 C 2.519111 2.494468 2.889381 3.506895 2.205935 20 H 3.258254 2.975358 3.465749 4.214579 2.592549 21 H 3.294775 3.395765 3.838306 4.169641 2.489028 22 H 3.394839 1.099484 2.171145 4.310896 2.516193 23 H 2.172973 2.171182 1.099492 2.516140 4.310829 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124015 1.800424 0.000000 19 C 1.522092 2.170271 2.179877 0.000000 20 H 2.170278 2.261260 2.902511 1.126165 0.000000 21 H 2.179865 2.902346 2.291864 1.124013 1.800458 22 H 3.983922 4.493574 4.935431 3.471614 3.809998 23 H 3.471691 3.810445 4.313609 3.983983 4.493562 21 22 23 21 H 0.000000 22 H 4.313711 0.000000 23 H 4.935502 2.509382 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 -0.292144 -0.705278 -1.099764 2 6 0 -0.291957 0.704821 -1.100057 3 8 0 -2.077182 0.000495 0.273907 4 1 0 0.066739 1.346733 -1.908118 5 1 0 0.066099 -1.347424 -1.907857 6 6 0 -1.424689 1.140028 -0.238557 7 6 0 -1.425396 -1.139614 -0.238417 8 8 0 -1.884973 2.219253 0.097830 9 8 0 -1.886585 -2.218424 0.098027 10 6 0 1.370024 -1.355680 0.134758 11 6 0 1.371090 1.355255 0.133863 12 6 0 2.306384 -0.699251 -0.663223 13 6 0 2.306850 0.697538 -0.663739 14 1 0 1.212619 2.441105 0.030146 15 1 0 1.211015 -2.441547 0.031887 16 6 0 0.965889 0.761376 1.438704 17 1 0 1.692812 1.130988 2.215372 18 1 0 -0.044822 1.146708 1.744303 19 6 0 0.965390 -0.760716 1.439234 20 1 0 1.692258 -1.130272 2.215983 21 1 0 -0.045521 -1.145156 1.745290 22 1 0 2.914815 -1.255994 -1.390349 23 1 0 2.915254 1.253387 -1.391585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200368 0.8809161 0.6754484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5628168597 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: /work/csy07/Mod3/DA_3exo.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197799974E-01 A.U. after 2 cycles Convg = 0.9083D-09 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45664 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18106 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63205 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45664 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.27311 0.05627 -0.06792 -0.09394 0.48719 2 1PX -0.05309 0.06865 0.03165 0.02321 -0.03963 3 1PY 0.05242 0.01357 0.04503 -0.05795 0.11730 4 1PZ 0.06037 0.00235 -0.02502 -0.00877 -0.00359 5 2 C 1S 0.27312 0.05631 0.06786 -0.09392 0.48715 6 1PX -0.05310 0.06861 -0.03171 0.02323 -0.03964 7 1PY -0.05237 -0.01356 0.04506 0.05796 -0.11730 8 1PZ 0.06041 0.00237 0.02502 -0.00879 -0.00353 9 3 O 1S 0.48288 -0.29352 0.00022 -0.46088 -0.46400 10 1PX 0.11876 -0.04257 0.00008 -0.08631 0.01292 11 1PY -0.00003 0.00007 0.12222 0.00004 -0.00002 12 1PZ -0.08891 0.04144 -0.00004 0.06763 -0.01594 13 4 H 1S 0.07163 0.03085 0.02591 -0.01431 0.15377 14 5 H 1S 0.07163 0.03082 -0.02595 -0.01433 0.15380 15 6 C 1S 0.37147 -0.16112 0.33446 0.05825 0.08508 16 1PX -0.02024 0.07444 -0.07364 -0.03910 0.16337 17 1PY -0.06834 -0.00097 0.17587 0.29559 0.00657 18 1PZ 0.02466 -0.03758 0.05565 0.02950 -0.13813 19 7 C 1S 0.37143 -0.16148 -0.33431 0.05817 0.08513 20 1PX -0.02020 0.07453 0.07371 -0.03932 0.16340 21 1PY 0.06835 0.00113 0.17589 -0.29549 -0.00666 22 1PZ 0.02464 -0.03764 -0.05562 0.02952 -0.13811 23 8 O 1S 0.22132 -0.18429 0.54546 0.50962 -0.06028 24 1PX 0.03582 -0.01467 0.06985 0.05913 0.02654 25 1PY -0.09495 0.06410 -0.15920 -0.09973 0.01850 26 1PZ -0.02352 0.01539 -0.05009 -0.04228 -0.02492 27 9 O 1S 0.22131 -0.18490 -0.54541 0.50946 -0.06034 28 1PX 0.03590 -0.01480 -0.06999 0.05919 0.02653 29 1PY 0.09492 -0.06426 -0.15910 0.09964 -0.01853 30 1PZ -0.02352 0.01545 0.05010 -0.04227 -0.02491 31 10 C 1S 0.15882 0.32833 -0.02957 0.04127 -0.06104 32 1PX -0.00919 0.03556 0.00915 0.00893 -0.03841 33 1PY 0.04354 0.09158 0.00100 0.00708 -0.01829 34 1PZ -0.00191 0.00633 0.00086 0.00639 -0.06219 35 11 C 1S 0.15879 0.32833 0.02918 0.04131 -0.06115 36 1PX -0.00922 0.03547 -0.00919 0.00891 -0.03838 37 1PY -0.04354 -0.09160 0.00111 -0.00709 0.01828 38 1PZ -0.00187 0.00638 -0.00085 0.00639 -0.06218 39 12 C 1S 0.13693 0.34564 -0.00947 0.04424 -0.05548 40 1PX -0.03830 -0.06827 0.00481 -0.00449 -0.01091 41 1PY 0.02057 0.05541 0.00567 0.00647 -0.01007 42 1PZ 0.02400 0.05967 -0.00223 0.00923 -0.03138 43 13 C 1S 0.13692 0.34564 0.00905 0.04426 -0.05552 44 1PX -0.03831 -0.06831 -0.00473 -0.00450 -0.01088 45 1PY -0.02053 -0.05532 0.00575 -0.00645 0.01003 46 1PZ 0.02402 0.05971 0.00215 0.00924 -0.03140 47 14 H 1S 0.04654 0.08601 0.01496 0.01392 -0.00853 48 15 H 1S 0.04654 0.08600 -0.01506 0.01391 -0.00849 49 16 C 1S 0.14549 0.29658 0.01722 0.04394 -0.18421 50 1PX -0.00086 0.03293 -0.00406 0.00628 -0.02033 51 1PY -0.01975 -0.04307 0.00903 -0.00424 0.03335 52 1PZ -0.03932 -0.07024 -0.00611 -0.00608 -0.00338 53 17 H 1S 0.04080 0.09350 0.00483 0.01566 -0.07090 54 18 H 1S 0.05889 0.07907 0.01734 0.01418 -0.05516 55 19 C 1S 0.14550 0.29658 -0.01754 0.04391 -0.18418 56 1PX -0.00085 0.03296 0.00401 0.00629 -0.02035 57 1PY 0.01972 0.04300 0.00899 0.00424 -0.03336 58 1PZ -0.03934 -0.07027 0.00618 -0.00608 -0.00337 59 20 H 1S 0.04080 0.09351 -0.00493 0.01565 -0.07089 60 21 H 1S 0.05888 0.07906 -0.01740 0.01414 -0.05515 61 22 H 1S 0.03399 0.08966 -0.00319 0.01202 -0.01240 62 23 H 1S 0.03399 0.08966 0.00308 0.01202 -0.01241 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18106 -0.97165 -0.89235 -0.86946 1 1 C 1S -0.06316 0.10670 -0.32415 0.06519 -0.00557 2 1PX 0.03008 0.02440 0.09619 0.01929 0.08780 3 1PY -0.01494 -0.05915 0.16917 -0.03754 -0.03623 4 1PZ -0.02240 0.02562 -0.04773 -0.02035 0.00682 5 2 C 1S -0.06308 -0.10687 0.32417 -0.06519 -0.00560 6 1PX 0.03009 -0.02438 -0.09610 -0.01930 0.08778 7 1PY 0.01497 -0.05911 0.16925 -0.03752 0.03618 8 1PZ -0.02239 -0.02559 0.04772 0.02036 0.00678 9 3 O 1S 0.11747 0.00010 -0.00006 0.00000 0.08630 10 1PX -0.01336 -0.00001 0.00009 0.00002 -0.04392 11 1PY 0.00001 -0.00520 0.25587 0.06217 0.00008 12 1PZ -0.00344 0.00001 -0.00004 0.00000 0.04037 13 4 H 1S -0.00317 -0.05883 0.14623 -0.05731 0.02581 14 5 H 1S -0.00322 0.05877 -0.14621 0.05730 0.02580 15 6 C 1S -0.02014 -0.03627 0.37413 0.02219 -0.06229 16 1PX -0.05003 -0.05226 0.09589 -0.01766 -0.00992 17 1PY 0.00345 0.02192 -0.11172 -0.01953 0.02100 18 1PZ 0.01779 0.01864 -0.07703 0.04027 0.02791 19 7 C 1S -0.02019 0.03623 -0.37413 -0.02219 -0.06238 20 1PX -0.05006 0.05219 -0.09598 0.01766 -0.00989 21 1PY -0.00343 0.02186 -0.11164 -0.01956 -0.02102 22 1PZ 0.01780 -0.01858 0.07698 -0.04025 0.02790 23 8 O 1S 0.03391 0.07904 -0.30168 -0.02816 0.02529 24 1PX -0.01028 -0.01050 0.05652 0.00145 -0.00472 25 1PY -0.00549 -0.00665 -0.09876 -0.02101 0.01800 26 1PZ -0.00044 -0.00003 -0.04470 0.01649 0.01185 27 9 O 1S 0.03394 -0.07894 0.30166 0.02814 0.02536 28 1PX -0.01028 0.01047 -0.05660 -0.00145 -0.00473 29 1PY 0.00550 -0.00664 -0.09872 -0.02101 -0.01805 30 1PZ -0.00043 0.00003 0.04469 -0.01647 0.01187 31 10 C 1S 0.02127 0.48296 0.08468 0.03541 0.39327 32 1PX 0.11636 0.02888 0.06297 0.15135 -0.02176 33 1PY 0.01726 0.00498 0.00396 0.00408 -0.10850 34 1PZ -0.16418 0.00796 0.02514 -0.26028 -0.01714 35 11 C 1S 0.02179 -0.48296 -0.08475 -0.03555 0.39325 36 1PX 0.11637 -0.02873 -0.06294 -0.15134 -0.02176 37 1PY -0.01747 0.00499 0.00397 0.00433 0.10851 38 1PZ -0.16415 -0.00810 -0.02513 0.26029 -0.01713 39 12 C 1S 0.42648 0.24633 0.07557 0.29956 -0.21351 40 1PX 0.00283 -0.07654 -0.00467 -0.02639 -0.16779 41 1PY 0.09933 -0.14716 -0.04460 -0.17316 -0.22312 42 1PZ -0.02619 0.06424 0.02305 -0.01138 0.13334 43 13 C 1S 0.42674 -0.24590 -0.07552 -0.29948 -0.21360 44 1PX 0.00268 0.07645 0.00466 0.02634 -0.16760 45 1PY -0.09919 -0.14737 -0.04465 -0.17326 0.22328 46 1PZ -0.02605 -0.06416 -0.02303 0.01147 0.13319 47 14 H 1S -0.00021 -0.18258 -0.02198 -0.01380 0.22346 48 15 H 1S -0.00040 0.18258 0.02195 0.01373 0.22346 49 16 C 1S -0.41513 -0.24699 -0.05592 0.37847 -0.17214 50 1PX 0.02442 -0.02884 -0.02451 -0.01378 0.04451 51 1PY 0.07962 -0.12399 -0.02776 0.17812 0.15652 52 1PZ -0.02804 0.08480 0.00865 0.01155 -0.17749 53 17 H 1S -0.14602 -0.09331 -0.03099 0.17956 -0.09277 54 18 H 1S -0.15770 -0.09061 -0.00599 0.19075 -0.08905 55 19 C 1S -0.41539 0.24657 0.05590 -0.37840 -0.17226 56 1PX 0.02434 0.02878 0.02447 0.01388 0.04440 57 1PY -0.07952 -0.12414 -0.02777 0.17815 -0.15661 58 1PZ -0.02789 -0.08475 -0.00863 -0.01161 -0.17740 59 20 H 1S -0.14612 0.09317 0.03098 -0.17951 -0.09282 60 21 H 1S -0.15779 0.09045 0.00600 -0.19072 -0.08913 61 22 H 1S 0.15058 0.09052 0.03214 0.16579 -0.12566 62 23 H 1S 0.15068 -0.09038 -0.03211 -0.16576 -0.12569 11 12 13 14 15 O O O O O Eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66424 -0.65439 1 1 C 1S 0.26799 -0.20582 -0.04218 -0.01652 0.01487 2 1PX 0.00513 -0.21013 -0.08813 -0.00071 0.16348 3 1PY -0.15524 -0.15956 0.18389 0.03874 -0.00045 4 1PZ -0.03296 0.21433 0.15861 0.13060 0.11003 5 2 C 1S -0.26789 -0.20596 -0.04221 -0.01660 0.01470 6 1PX -0.00512 -0.21007 -0.08824 -0.00075 0.16325 7 1PY -0.15532 0.15963 -0.18383 -0.03873 0.00036 8 1PZ 0.03289 0.21429 0.15868 0.13061 0.11008 9 3 O 1S 0.00003 -0.29166 -0.13766 -0.04872 0.05287 10 1PX 0.00013 0.20662 0.23710 0.27222 0.11923 11 1PY 0.51820 0.00006 -0.00013 -0.00019 -0.00035 12 1PZ 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0.16592 0.01688 49 16 C 1S 0.11237 -0.25547 -0.11051 0.07502 0.00920 50 1PX 0.00076 0.04842 0.08386 0.09813 0.00327 51 1PY -0.30469 -0.19968 -0.01151 -0.12556 -0.00576 52 1PZ 0.37440 -0.00430 0.02142 -0.12139 -0.00583 53 17 H 1S -0.19802 0.17435 0.02024 0.00036 -0.00268 54 18 H 1S -0.07121 0.23356 0.11708 0.06698 -0.00101 55 19 C 1S -0.11218 -0.25557 0.11032 -0.07503 -0.00922 56 1PX -0.00096 0.04865 -0.08386 -0.09820 -0.00327 57 1PY -0.30508 0.19948 -0.01132 -0.12540 -0.00574 58 1PZ -0.37413 -0.00443 -0.02141 0.12148 0.00584 59 20 H 1S 0.19779 0.17431 -0.02010 -0.00034 0.00269 60 21 H 1S 0.07110 0.23364 -0.11693 -0.06698 0.00103 61 22 H 1S 0.17481 -0.19305 -0.08320 -0.20508 -0.00507 62 23 H 1S -0.17487 -0.19329 0.08300 0.20506 0.00507 61 62 V V Eigenvalues -- 0.22627 0.22978 1 1 C 1S -0.04577 -0.09853 2 1PX 0.07153 0.08630 3 1PY -0.01606 -0.04721 4 1PZ -0.06134 -0.07309 5 2 C 1S -0.04540 0.09870 6 1PX 0.07122 -0.08656 7 1PY 0.01591 -0.04721 8 1PZ -0.06107 0.07335 9 3 O 1S -0.03995 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0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 0.90295 37 1PY 0.00000 0.99781 38 1PZ 0.00000 0.00000 0.93246 39 12 C 1S 0.00000 0.00000 0.00000 1.22228 40 1PX 0.00000 0.00000 0.00000 0.00000 0.96442 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 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0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.01691 47 14 H 1S 0.00000 0.86189 48 15 H 1S 0.00000 0.00000 0.86191 49 16 C 1S 0.00000 0.00000 0.00000 1.21366 50 1PX 0.00000 0.00000 0.00000 0.00000 1.03862 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.94821 52 1PZ 0.00000 0.95104 53 17 H 1S 0.00000 0.00000 0.89710 54 18 H 1S 0.00000 0.00000 0.00000 0.89250 55 19 C 1S 0.00000 0.00000 0.00000 0.00000 1.21365 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.03864 57 1PY 0.00000 0.94816 58 1PZ 0.00000 0.00000 0.95106 59 20 H 1S 0.00000 0.00000 0.00000 0.89710 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.89250 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.85991 62 23 H 1S 0.00000 0.85992 Gross orbital populations: 1 1 1 C 1S 1.24874 2 1PX 0.97880 3 1PY 0.95409 4 1PZ 1.02344 5 2 C 1S 1.24873 6 1PX 0.97897 7 1PY 0.95406 8 1PZ 1.02353 9 3 O 1S 1.88355 10 1PX 1.53771 11 1PY 1.19061 12 1PZ 1.65265 13 4 H 1S 0.82936 14 5 H 1S 0.82937 15 6 C 1S 1.23798 16 1PX 0.81530 17 1PY 0.83825 18 1PZ 0.78574 19 7 C 1S 1.23802 20 1PX 0.81538 21 1PY 0.83817 22 1PZ 0.78572 23 8 O 1S 1.91064 24 1PX 1.58656 25 1PY 1.25730 26 1PZ 1.50879 27 9 O 1S 1.91064 28 1PX 1.58620 29 1PY 1.25776 30 1PZ 1.50864 31 10 C 1S 1.24749 32 1PX 0.90302 33 1PY 0.99784 34 1PZ 0.93242 35 11 C 1S 1.24751 36 1PX 0.90295 37 1PY 0.99781 38 1PZ 0.93246 39 12 C 1S 1.22228 40 1PX 0.96442 41 1PY 0.94534 42 1PZ 1.01689 43 13 C 1S 1.22228 44 1PX 0.96454 45 1PY 0.94528 46 1PZ 1.01691 47 14 H 1S 0.86189 48 15 H 1S 0.86191 49 16 C 1S 1.21366 50 1PX 1.03862 51 1PY 0.94821 52 1PZ 0.95104 53 17 H 1S 0.89710 54 18 H 1S 0.89250 55 19 C 1S 1.21365 56 1PX 1.03864 57 1PY 0.94816 58 1PZ 0.95106 59 20 H 1S 0.89710 60 21 H 1S 0.89250 61 22 H 1S 0.85991 62 23 H 1S 0.85992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205291 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.264520 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677272 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677295 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263295 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080766 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080728 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148936 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.149002 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151530 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892498 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.151504 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897099 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892503 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859909 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859921 Mulliken atomic charges: 1 1 C -0.205069 2 C -0.205291 3 O -0.264520 4 H 0.170644 5 H 0.170628 6 C 0.322728 7 C 0.322705 8 O -0.263295 9 O -0.263236 10 C -0.080766 11 C -0.080728 12 C -0.148936 13 C -0.149002 14 H 0.138112 15 H 0.138090 16 C -0.151530 17 H 0.102901 18 H 0.107502 19 C -0.151504 20 H 0.102901 21 H 0.107497 22 H 0.140091 23 H 0.140079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034441 2 C -0.034647 3 O -0.264520 4 H 0.000000 5 H 0.000000 6 C 0.322728 7 C 0.322705 8 O -0.263295 9 O -0.263236 10 C 0.057324 11 C 0.057383 12 C -0.008844 13 C -0.008923 14 H 0.000000 15 H 0.000000 16 C 0.058873 17 H 0.000000 18 H 0.000000 19 C 0.058893 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.135780 2 C -0.136449 3 O -0.819609 4 H 0.094509 5 H 0.094449 6 C 1.155118 7 C 1.154960 8 O -0.718167 9 O -0.718145 10 C -0.119636 11 C -0.119259 12 C -0.156956 13 C -0.157216 14 H 0.098348 15 H 0.098353 16 C -0.063223 17 H 0.058149 18 H 0.057123 19 C -0.063153 20 H 0.058134 21 H 0.057112 22 H 0.140671 23 H 0.140647 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041331 2 C -0.041941 3 O -0.819609 4 H 0.000000 5 H 0.000000 6 C 1.155118 7 C 1.154960 8 O -0.718167 9 O -0.718145 10 C -0.021283 11 C -0.020911 12 C -0.016285 13 C -0.016568 14 H 0.000000 15 H 0.000000 16 C 0.052049 17 H 0.000000 18 H 0.000000 19 C 0.052094 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2715 Y= -0.0021 Z= -1.7782 Tot= 5.5634 N-N= 4.705628168597D+02 E-N=-7.441741750926D+02 KE=-1.462535027573D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555563 -3.149927 2 O -1.456636 -2.765647 3 O -1.444567 -3.436741 4 O -1.369124 -3.501884 5 O -1.232380 -2.630153 6 O -1.190123 -2.240497 7 O -1.181060 -2.242889 8 O -0.971649 -2.476545 9 O -0.892350 -1.863411 10 O -0.869463 -1.887184 11 O -0.832281 -2.431316 12 O -0.810290 -2.401408 13 O -0.679678 -2.122785 14 O -0.664239 -1.983748 15 O -0.654389 -2.142457 16 O -0.646806 -1.666656 17 O -0.632048 -2.284676 18 O -0.590501 -2.324425 19 O -0.583277 -1.915479 20 O -0.570266 -1.733188 21 O -0.555320 -2.266219 22 O -0.548274 -1.944523 23 O -0.542764 -1.777144 24 O -0.529818 -1.525939 25 O -0.523257 -1.414982 26 O -0.480178 -1.610093 27 O -0.469640 -1.316204 28 O -0.455378 -1.384568 29 O -0.455304 -2.669106 30 O -0.445451 -1.578704 31 O -0.432451 -2.620539 32 O -0.425441 -2.659211 33 O -0.366693 -1.680479 34 O -0.342737 -1.478024 35 V -0.040447 -1.708599 36 V -0.020128 -1.479517 37 V 0.033847 -1.662160 38 V 0.052593 -1.878829 39 V 0.063100 -1.475858 40 V 0.067009 -1.984574 41 V 0.093138 -1.514222 42 V 0.106057 -1.476217 43 V 0.115639 -1.169462 44 V 0.118896 -1.103794 45 V 0.123466 -0.896116 46 V 0.127537 -1.077968 47 V 0.132490 -0.956606 48 V 0.138318 -1.474044 49 V 0.143073 -1.390546 50 V 0.146729 -0.964057 51 V 0.147395 -1.077137 52 V 0.154504 -1.018972 53 V 0.155346 -0.911013 54 V 0.157695 -0.938904 55 V 0.158962 -0.935471 56 V 0.163875 -1.183974 57 V 0.175669 -1.156056 58 V 0.181709 -1.286941 59 V 0.190906 -1.232832 60 V 0.195323 -1.739308 61 V 0.226267 -1.887235 62 V 0.229781 -1.884265 Total kinetic energy from orbitals=-1.462535027573D+02 Exact polarizability: 112.803 0.003 122.741 -7.073 -0.004 70.264 Approx polarizability: 87.610 0.005 117.872 -8.111 -0.006 51.676 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 --- -812.1834 -0.8607 -0.6444 -0.0047 0.5558 1.7455 Low frequencies --- 4.0004 60.9806 123.9009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3285868 16.5119600 8.9767820 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 -- -812.1834 60.9804 123.9009 Red. masses -- 7.0437 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8458 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 2 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 3 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 0.26 0.13 5 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 6 6 -0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 7 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 8 8 0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 9 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 10 6 0.32 -0.07 0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 11 6 0.32 0.07 0.16 0.10 0.04 -0.12 0.15 -0.06 0.03 12 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 13 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 14 1 0.04 0.02 0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 15 1 0.04 -0.02 0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.04 -0.04 0.00 17 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 18 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 19 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.05 -0.04 0.00 20 1 -0.07 0.03 0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 21 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 22 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 23 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 4 5 6 A A A Frequencies -- 139.2569 167.5356 218.9423 Red. masses -- 8.3667 14.4069 4.4362 Frc consts -- 0.0956 0.2383 0.1253 IR Inten -- 4.1444 0.3684 0.2175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 3 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 4 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 5 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 6 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 7 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 8 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 11 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 13 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 14 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 15 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 16 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 17 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 18 1 -0.24 0.01 -0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.16 19 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 20 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 21 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 22 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 23 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 7 8 9 A A A Frequencies -- 234.8520 257.9155 359.5064 Red. masses -- 3.8321 1.9104 3.0036 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3490 0.1315 2.8150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 2 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 3 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 4 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 5 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 6 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 7 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 8 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 9 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 10 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 11 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 12 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 13 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 14 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 15 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 16 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 17 1 -0.23 -0.01 -0.05 0.41 -0.21 -0.14 -0.33 -0.01 0.12 18 1 -0.15 0.01 -0.26 0.27 0.11 0.29 -0.20 0.00 -0.24 19 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 20 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 21 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 22 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 23 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 10 11 12 A A A Frequencies -- 390.6368 446.6600 500.8961 Red. masses -- 11.0282 7.0468 2.1240 Frc consts -- 0.9915 0.8283 0.3140 IR Inten -- 19.5795 0.0298 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 2 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 3 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 4 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 5 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 6 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 7 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 8 8 0.31 0.28 -0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 10 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 11 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 12 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 13 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 14 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 15 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 16 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 17 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 18 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 19 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 20 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 21 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 22 1 0.15 0.00 0.14 -0.14 0.04 -0.18 0.42 -0.06 0.40 23 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 13 14 15 A A A Frequencies -- 554.9128 581.9334 601.5063 Red. masses -- 6.2291 5.5741 5.5640 Frc consts -- 1.1301 1.1122 1.1861 IR Inten -- 17.4406 0.4703 1.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 2 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 3 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 4 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 5 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 6 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 7 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 8 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 9 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 10 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 11 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 12 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 13 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 14 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 15 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 17 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 18 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 19 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 20 1 0.05 0.05 -0.08 0.01 -0.14 0.19 -0.22 -0.13 0.24 21 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 22 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 23 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 16 17 18 A A A Frequencies -- 674.2568 698.0816 734.5751 Red. masses -- 6.7840 12.1754 6.0702 Frc consts -- 1.8171 3.4958 1.9299 IR Inten -- 9.2728 0.8749 4.8273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 2 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 3 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 4 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 5 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 6 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 7 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 8 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 9 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 10 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 11 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 12 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 14 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 15 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 16 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 18 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 20 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 21 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 -0.06 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 23 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 19 20 21 A A A Frequencies -- 771.5715 802.3462 819.7956 Red. masses -- 5.8264 1.1454 1.2140 Frc consts -- 2.0436 0.4345 0.4807 IR Inten -- 7.5623 72.0813 0.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 2 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 3 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 5 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 6 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 7 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 8 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 11 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 12 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 13 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 14 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 15 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 16 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 17 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 18 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 19 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 20 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 21 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 22 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.02 0.05 23 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.02 0.05 22 23 24 A A A Frequencies -- 877.5716 891.9903 971.0811 Red. masses -- 1.5089 1.1532 1.4852 Frc consts -- 0.6847 0.5406 0.8252 IR Inten -- 1.2835 13.6501 1.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 2 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 3 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 5 1 0.02 -0.07 0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 6 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 7 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 11 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 12 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 13 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 14 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 15 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 16 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 17 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 18 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 19 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 20 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 21 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 22 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 23 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 25 26 27 A A A Frequencies -- 976.7760 984.8655 996.8510 Red. masses -- 1.3222 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0549 2.7295 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 2 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 3 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 5 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 6 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 7 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 8 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 11 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 12 6 0.02 0.01 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 13 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 14 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 15 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 18 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 19 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 20 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 21 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 22 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 23 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 28 29 30 A A A Frequencies -- 1059.1479 1063.8488 1068.9637 Red. masses -- 1.6382 2.0735 2.1176 Frc consts -- 1.0828 1.3827 1.4257 IR Inten -- 0.0553 1.9125 19.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 2 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 3 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 4 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 5 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 6 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 7 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 8 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 9 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 10 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 11 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 12 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 13 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 14 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 15 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 16 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 17 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 18 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 19 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 20 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.04 -0.02 21 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 22 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 23 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 31 32 33 A A A Frequencies -- 1095.9266 1099.5811 1101.8073 Red. masses -- 1.1724 5.1595 1.6997 Frc consts -- 0.8296 3.6754 1.2157 IR Inten -- 3.2215 2.8488 9.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.03 -0.02 0.01 2 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 3 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 4 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 5 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 -0.12 0.09 -0.14 6 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 7 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 8 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 9 8 -0.01 -0.03 0.01 -0.07 -0.13 0.04 0.00 -0.01 0.00 10 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 11 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 12 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 13 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 14 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 15 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 17 1 0.00 -0.11 0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 18 1 0.02 0.03 -0.03 0.01 0.00 0.00 -0.07 -0.26 0.12 19 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 20 1 -0.01 0.11 0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 21 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 22 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 23 1 0.01 0.00 0.01 0.02 0.02 0.02 0.15 -0.36 -0.20 34 35 36 A A A Frequencies -- 1160.5992 1167.4945 1182.3347 Red. masses -- 1.1604 1.1565 1.2254 Frc consts -- 0.9209 0.9287 1.0093 IR Inten -- 1.3486 3.2318 0.6792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 5 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 6 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 11 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 12 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 13 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 14 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.06 0.38 15 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 17 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 18 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 19 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 20 1 -0.09 0.38 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 21 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 22 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 23 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 37 38 39 A A A Frequencies -- 1198.7188 1203.0565 1208.2860 Red. masses -- 1.4768 1.5006 2.0286 Frc consts -- 1.2503 1.2796 1.7450 IR Inten -- 91.9099 0.8625 162.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 2 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 3 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 4 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 5 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 6 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 7 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 8 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 11 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 12 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 13 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 14 1 0.31 -0.01 -0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 15 1 -0.31 -0.01 0.47 0.11 0.10 -0.21 -0.25 -0.01 0.42 16 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 17 1 -0.01 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 18 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 19 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 20 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 21 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 22 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 23 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 40 41 42 A A A Frequencies -- 1242.7488 1303.9649 1335.8861 Red. masses -- 1.1071 2.6354 1.3208 Frc consts -- 1.0074 2.6401 1.3887 IR Inten -- 3.2021 0.0552 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 2 6 0.01 -0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 5 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 6 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 11 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 12 6 -0.02 -0.01 0.02 0.00 0.01 0.00 0.03 0.06 -0.02 13 6 -0.02 0.01 0.02 0.00 0.01 0.00 -0.03 0.06 0.02 14 1 -0.12 -0.01 0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 15 1 -0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 16 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 17 1 0.07 0.36 -0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 18 1 0.06 0.40 -0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 19 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 20 1 0.07 -0.36 -0.22 0.02 0.03 0.00 -0.02 0.22 0.12 21 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 22 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 23 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5697 1401.5567 1409.3964 Red. masses -- 8.1493 1.1167 3.5012 Frc consts -- 9.2978 1.2924 4.0976 IR Inten -- 220.4938 5.3881 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 5 1 0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 6 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.01 0.09 0.04 11 6 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 12 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 13 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 14 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 15 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 0.07 0.35 16 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 17 1 -0.10 0.08 0.05 -0.35 0.25 0.19 -0.08 -0.19 0.19 18 1 0.06 0.04 0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 19 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 20 1 -0.10 -0.08 0.05 0.35 0.25 -0.19 -0.07 0.19 0.18 21 1 0.06 -0.04 0.13 -0.23 0.24 -0.40 -0.05 0.27 0.27 22 1 0.00 0.00 0.02 0.03 0.06 -0.02 0.04 0.11 0.01 23 1 0.00 0.00 0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 46 47 48 A A A Frequencies -- 1415.2103 1442.3651 1470.6941 Red. masses -- 1.1212 2.2870 6.0522 Frc consts -- 1.3230 2.8033 7.7127 IR Inten -- 3.2362 2.8738 95.6427 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 0.10 0.38 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 3 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 5 1 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.00 -0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 11 6 0.00 0.01 0.00 0.02 0.07 -0.08 0.02 -0.06 -0.18 12 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 13 6 0.01 0.01 -0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 14 1 0.00 0.01 0.01 -0.05 0.07 0.03 0.13 -0.01 0.11 15 1 0.00 -0.01 0.01 0.05 0.07 -0.02 0.13 0.01 0.11 16 6 -0.01 0.04 0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 17 1 0.35 -0.26 -0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 18 1 -0.23 -0.24 -0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 19 6 -0.01 -0.04 0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 20 1 0.35 0.25 -0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 21 1 -0.23 0.23 -0.40 0.02 0.33 0.32 -0.02 0.11 0.08 22 1 0.01 0.00 -0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 23 1 0.01 0.00 -0.01 -0.11 0.23 0.07 0.01 0.06 0.06 49 50 51 A A A Frequencies -- 1544.0825 1665.5609 1691.5997 Red. masses -- 4.5781 9.5853 8.3899 Frc consts -- 6.4310 15.6667 14.1450 IR Inten -- 1.9010 14.2978 17.1254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 2 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 3 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 5 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 11 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 12 6 -0.09 0.24 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 13 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 14 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 15 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 16 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 17 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 18 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 19 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 20 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 21 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 22 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 23 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 52 53 54 A A A Frequencies -- 2098.5757 2175.9677 2980.7511 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1383 35.9057 5.6899 IR Inten -- 632.4298 202.2904 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 6 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 7 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 8 8 0.15 -0.34 -0.11 0.13 -0.31 -0.10 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 18 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 20 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 21 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4241 3071.9630 3073.2005 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.1003 11.7128 4.7069 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.06 0.00 0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 17 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.31 18 1 -0.38 0.16 0.13 0.50 -0.18 -0.13 0.49 -0.18 -0.13 19 6 0.06 0.00 0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 20 1 -0.34 0.19 -0.39 -0.30 0.13 -0.30 0.31 -0.14 0.31 21 1 -0.38 -0.16 0.14 0.50 0.18 -0.14 -0.49 -0.17 0.13 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3165.1820 3166.3534 3186.6457 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4457 IR Inten -- 57.6294 4.7449 32.5191 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 11 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 14 1 -0.10 0.66 -0.06 -0.11 0.70 -0.07 0.02 -0.11 0.01 15 1 0.11 0.71 0.07 -0.10 -0.65 -0.06 -0.02 -0.11 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 23 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 61 62 63 A A A Frequencies -- 3196.8445 3224.6214 3230.7152 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6202 6.6852 IR Inten -- 59.2716 46.3434 82.8030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.02 -0.02 0.24 0.41 -0.51 -0.24 -0.42 0.52 5 1 0.01 -0.02 -0.02 -0.24 0.42 0.52 -0.23 0.41 0.52 6 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 15 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.39 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.251472048.709622671.91587 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22004 0.88092 0.67545 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.3 (Joules/Mol) 116.27828 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.74 178.27 200.36 241.05 315.01 (Kelvin) 337.90 371.08 517.25 562.04 642.64 720.68 798.39 837.27 865.43 970.10 1004.38 1056.89 1110.12 1154.40 1179.50 1262.63 1283.37 1397.17 1405.36 1417.00 1434.24 1523.88 1530.64 1538.00 1576.79 1582.05 1585.25 1669.84 1679.76 1701.11 1724.69 1730.93 1738.45 1788.04 1876.11 1922.04 2002.16 2016.52 2027.80 2036.17 2075.24 2116.00 2221.59 2396.37 2433.83 3019.38 3130.73 4288.63 4321.25 4419.86 4421.64 4553.99 4555.67 4584.87 4599.54 4639.51 4648.27 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149541 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.240 98.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.388 Vibration 1 0.597 1.973 4.425 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164492D-68 -68.783855 -158.380679 Total V=0 0.280942D+17 16.448616 37.874338 Vib (Bot) 0.172906D-82 -82.762190 -190.566985 Vib (Bot) 1 0.338599D+01 0.529686 1.219646 Vib (Bot) 2 0.164785D+01 0.216918 0.499471 Vib (Bot) 3 0.146044D+01 0.164484 0.378738 Vib (Bot) 4 0.120385D+01 0.080571 0.185521 Vib (Bot) 5 0.903851D+00 -0.043903 -0.101090 Vib (Bot) 6 0.836853D+00 -0.077351 -0.178107 Vib (Bot) 7 0.753852D+00 -0.122714 -0.282559 Vib (Bot) 8 0.510007D+00 -0.292424 -0.673331 Vib (Bot) 9 0.459376D+00 -0.337831 -0.777886 Vib (Bot) 10 0.384971D+00 -0.414572 -0.954586 Vib (Bot) 11 0.327857D+00 -0.484315 -1.115177 Vib (Bot) 12 0.281471D+00 -0.550567 -1.267728 Vib (Bot) 13 0.261348D+00 -0.582781 -1.341903 Vib (Bot) 14 0.247858D+00 -0.605796 -1.394898 Vib (V=0) 0.295312D+03 2.470281 5.688033 Vib (V=0) 1 0.392271D+01 0.593586 1.366782 Vib (V=0) 2 0.222204D+01 0.346751 0.798424 Vib (V=0) 3 0.204366D+01 0.310409 0.714742 Vib (V=0) 4 0.180355D+01 0.256128 0.589757 Vib (V=0) 5 0.153293D+01 0.185523 0.427182 Vib (V=0) 6 0.147485D+01 0.168746 0.388553 Vib (V=0) 7 0.140460D+01 0.147551 0.339749 Vib (V=0) 8 0.121422D+01 0.084297 0.194100 Vib (V=0) 9 0.117899D+01 0.071510 0.164658 Vib (V=0) 10 0.113103D+01 0.053475 0.123132 Vib (V=0) 11 0.109790D+01 0.040565 0.093404 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106418D+01 0.027016 0.062208 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101864D+07 6.008019 13.833975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034459 0.000012747 0.000032019 2 6 0.000041339 0.000020973 -0.000006715 3 8 0.000003054 -0.000043313 0.000032721 4 1 -0.000025618 -0.000017895 -0.000013663 5 1 -0.000008644 -0.000007218 -0.000003452 6 6 -0.000023877 0.000027106 -0.000038699 7 6 0.000012697 -0.000004805 -0.000004729 8 8 0.000004649 -0.000028070 0.000006034 9 8 -0.000008813 0.000032326 -0.000007572 10 6 0.000042219 -0.000009410 -0.000059625 11 6 0.000049853 -0.000029345 -0.000017671 12 6 -0.000005039 0.000029476 0.000062866 13 6 -0.000028080 0.000001357 0.000067138 14 1 -0.000004889 -0.000001868 -0.000010247 15 1 -0.000013443 -0.000001865 -0.000008723 16 6 0.000006164 -0.000003968 -0.000029696 17 1 0.000001715 -0.000001739 -0.000002965 18 1 0.000002071 0.000003862 0.000002963 19 6 -0.000010478 0.000032477 -0.000016323 20 1 -0.000000133 0.000002915 0.000003071 21 1 -0.000002129 -0.000004600 -0.000002582 22 1 -0.000009849 -0.000009121 0.000008891 23 1 0.000011689 -0.000000021 0.000006957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067138 RMS 0.000022964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074140 RMS 0.000011789 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05957 0.00190 0.00417 0.00808 0.00829 Eigenvalues --- 0.01062 0.01164 0.01267 0.01470 0.01615 Eigenvalues --- 0.01829 0.02400 0.02448 0.02806 0.03099 Eigenvalues --- 0.03370 0.03488 0.03491 0.03636 0.03806 Eigenvalues --- 0.03855 0.04203 0.04579 0.04965 0.05307 Eigenvalues --- 0.05540 0.07150 0.07719 0.07968 0.08409 Eigenvalues --- 0.09236 0.10993 0.11083 0.11548 0.12002 Eigenvalues --- 0.13299 0.14308 0.16815 0.17040 0.25813 Eigenvalues --- 0.30781 0.31428 0.31613 0.32093 0.33195 Eigenvalues --- 0.33211 0.35117 0.35200 0.35302 0.35473 Eigenvalues --- 0.36358 0.37146 0.38632 0.38993 0.40067 Eigenvalues --- 0.40622 0.43478 0.50078 0.53090 0.60910 Eigenvalues --- 0.67373 1.17536 1.184671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R7 R11 R10 D4 1 0.49019 0.48992 0.19600 0.19575 -0.16905 D2 D3 D7 D12 D27 1 0.16903 0.14819 -0.14818 -0.14540 0.14535 Angle between quadratic step and forces= 69.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022461 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.00001 0.00000 0.00002 0.00002 2.66472 R2 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R3 2.81234 -0.00001 0.00000 -0.00007 -0.00007 2.81227 R4 4.10113 0.00001 0.00000 0.00033 0.00033 4.10145 R5 2.06463 0.00000 0.00000 0.00004 0.00004 2.06467 R6 2.81225 0.00000 0.00000 0.00003 0.00003 2.81227 R7 4.10177 0.00001 0.00000 -0.00032 -0.00032 4.10145 R8 2.66371 0.00003 0.00000 0.00011 0.00011 2.66382 R9 2.66388 -0.00002 0.00000 -0.00006 -0.00006 2.66382 R10 4.57887 0.00002 0.00000 0.00082 0.00082 4.57969 R11 4.57944 0.00001 0.00000 0.00024 0.00024 4.57969 R12 2.30651 -0.00002 0.00000 -0.00003 -0.00003 2.30648 R13 2.30649 -0.00003 0.00000 -0.00001 -0.00001 2.30648 R14 2.63510 -0.00007 0.00000 -0.00011 -0.00011 2.63499 R15 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R16 2.81523 -0.00001 0.00000 0.00002 0.00002 2.81524 R17 2.63507 -0.00007 0.00000 -0.00008 -0.00008 2.63499 R18 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R19 2.81531 -0.00003 0.00000 -0.00006 -0.00006 2.81524 R20 2.63955 -0.00002 0.00000 -0.00005 -0.00005 2.63950 R21 2.07772 -0.00001 0.00000 0.00001 0.00001 2.07773 R22 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R23 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R24 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R25 2.87634 -0.00002 0.00000 -0.00002 -0.00002 2.87632 R26 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R27 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A1 2.19881 0.00000 0.00000 -0.00004 -0.00004 2.19878 A2 1.86719 0.00001 0.00000 0.00008 0.00008 1.86726 A3 1.87518 -0.00001 0.00000 -0.00002 -0.00002 1.87516 A4 2.10160 0.00000 0.00000 -0.00005 -0.00005 2.10155 A5 1.56426 0.00000 0.00000 -0.00003 -0.00003 1.56423 A6 1.73809 0.00000 0.00000 0.00007 0.00007 1.73816 A7 2.19905 -0.00001 0.00000 -0.00027 -0.00027 2.19878 A8 1.86735 -0.00001 0.00000 -0.00008 -0.00008 1.86726 A9 1.87512 0.00000 0.00000 0.00005 0.00005 1.87516 A10 2.10160 0.00001 0.00000 -0.00005 -0.00005 2.10155 A11 1.56364 0.00000 0.00000 0.00058 0.00058 1.56423 A12 1.73803 0.00001 0.00000 0.00013 0.00013 1.73816 A13 1.88354 -0.00002 0.00000 -0.00003 -0.00003 1.88351 A14 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A15 2.35346 0.00002 0.00000 0.00012 0.00012 2.35357 A16 2.02645 -0.00002 0.00000 -0.00014 -0.00014 2.02631 A17 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A18 2.35354 0.00001 0.00000 0.00003 0.00003 2.35357 A19 2.02636 -0.00002 0.00000 -0.00005 -0.00005 2.02631 A20 1.61850 0.00000 0.00000 0.00002 0.00002 1.61852 A21 1.70284 -0.00001 0.00000 -0.00021 -0.00021 1.70264 A22 1.74202 0.00000 0.00000 -0.00018 -0.00018 1.74184 A23 2.10274 0.00001 0.00000 0.00007 0.00007 2.10281 A24 2.08918 -0.00002 0.00000 -0.00011 -0.00011 2.08907 A25 2.02191 0.00001 0.00000 0.00018 0.00018 2.02209 A26 1.61847 0.00000 0.00000 0.00005 0.00005 1.61852 A27 1.70274 0.00000 0.00000 -0.00010 -0.00010 1.70263 A28 1.74169 0.00001 0.00000 0.00015 0.00015 1.74184 A29 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A30 2.08918 -0.00001 0.00000 -0.00012 -0.00012 2.08907 A31 2.02196 0.00000 0.00000 0.00013 0.00013 2.02209 A32 2.06143 0.00001 0.00000 0.00009 0.00009 2.06152 A33 2.10793 -0.00002 0.00000 -0.00014 -0.00014 2.10780 A34 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A35 2.06149 0.00001 0.00000 0.00002 0.00002 2.06152 A36 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A37 2.10131 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A38 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A39 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A42 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A43 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A44 1.98120 0.00000 0.00000 0.00006 0.00006 1.98125 A45 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A46 1.92422 0.00000 0.00000 -0.00006 -0.00006 1.92416 A47 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A48 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A49 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 D1 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D2 2.63835 -0.00001 0.00000 -0.00038 -0.00038 2.63797 D3 -1.79190 0.00000 0.00000 -0.00025 -0.00025 -1.79216 D4 -2.63842 0.00000 0.00000 0.00045 0.00045 -2.63797 D5 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D6 1.85329 0.00000 0.00000 -0.00023 -0.00023 1.85306 D7 1.79180 0.00000 0.00000 0.00035 0.00035 1.79216 D8 -1.85260 -0.00002 0.00000 -0.00046 -0.00046 -1.85306 D9 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D10 -0.01020 0.00001 0.00000 0.00028 0.00028 -0.00992 D11 3.12854 0.00000 0.00000 0.00021 0.00021 3.12875 D12 -2.68188 0.00001 0.00000 0.00030 0.00030 -2.68159 D13 0.45686 0.00000 0.00000 0.00023 0.00023 0.45709 D14 1.93894 0.00001 0.00000 0.00030 0.00030 1.93924 D15 -1.20551 0.00000 0.00000 0.00023 0.00023 -1.20527 D16 -1.03653 0.00002 0.00000 0.00037 0.00037 -1.03615 D17 3.13066 0.00001 0.00000 0.00033 0.00033 3.13099 D18 1.07138 0.00000 0.00000 0.00024 0.00024 1.07162 D19 1.19515 0.00001 0.00000 0.00032 0.00032 1.19547 D20 -0.92085 0.00000 0.00000 0.00027 0.00027 -0.92058 D21 -2.98013 -0.00001 0.00000 0.00018 0.00018 -2.97995 D22 -2.97938 0.00001 0.00000 0.00027 0.00027 -2.97911 D23 1.18781 0.00000 0.00000 0.00022 0.00022 1.18803 D24 -0.87147 -0.00001 0.00000 0.00013 0.00013 -0.87134 D25 0.00960 0.00001 0.00000 0.00033 0.00033 0.00992 D26 -3.12910 0.00001 0.00000 0.00035 0.00035 -3.12875 D27 2.68209 -0.00001 0.00000 -0.00050 -0.00050 2.68159 D28 -0.45661 -0.00001 0.00000 -0.00048 -0.00048 -0.45709 D29 -1.93950 0.00001 0.00000 0.00025 0.00025 -1.93924 D30 1.20500 0.00001 0.00000 0.00027 0.00027 1.20527 D31 1.03593 -0.00001 0.00000 0.00022 0.00022 1.03615 D32 -3.13115 -0.00001 0.00000 0.00016 0.00016 -3.13099 D33 -1.07192 0.00000 0.00000 0.00030 0.00030 -1.07162 D34 -1.19573 0.00000 0.00000 0.00026 0.00026 -1.19547 D35 0.92037 0.00000 0.00000 0.00020 0.00020 0.92058 D36 2.97960 0.00001 0.00000 0.00035 0.00035 2.97995 D37 2.97891 -0.00001 0.00000 0.00019 0.00019 2.97911 D38 -1.18817 -0.00001 0.00000 0.00013 0.00013 -1.18804 D39 0.87106 0.00000 0.00000 0.00027 0.00027 0.87133 D40 -0.01598 0.00000 0.00000 -0.00015 -0.00015 -0.01613 D41 3.12333 0.00000 0.00000 -0.00017 -0.00017 3.12316 D42 0.01620 0.00000 0.00000 -0.00007 -0.00007 0.01613 D43 -3.12314 0.00000 0.00000 -0.00002 -0.00002 -3.12316 D44 1.19650 0.00000 0.00000 -0.00008 -0.00008 1.19642 D45 -1.77614 0.00000 0.00000 0.00009 0.00009 -1.77605 D46 2.94935 -0.00001 0.00000 -0.00030 -0.00030 2.94904 D47 -0.02329 0.00000 0.00000 -0.00013 -0.00013 -0.02342 D48 -0.59981 0.00000 0.00000 0.00014 0.00014 -0.59968 D49 2.71073 0.00000 0.00000 0.00031 0.00031 2.71104 D50 -1.15178 0.00000 0.00000 -0.00002 -0.00002 -1.15180 D51 3.02483 0.00000 0.00000 -0.00003 -0.00003 3.02479 D52 1.01164 0.00000 0.00000 0.00001 0.00001 1.01165 D53 0.57398 0.00000 0.00000 -0.00014 -0.00014 0.57385 D54 -1.53259 0.00000 0.00000 -0.00015 -0.00015 -1.53274 D55 2.73740 0.00000 0.00000 -0.00011 -0.00011 2.73730 D56 -2.95695 0.00000 0.00000 0.00026 0.00026 -2.95669 D57 1.21966 0.00000 0.00000 0.00025 0.00025 1.21990 D58 -0.79353 0.00000 0.00000 0.00029 0.00029 -0.79324 D59 -1.19643 0.00000 0.00000 0.00002 0.00002 -1.19642 D60 1.77584 0.00000 0.00000 0.00020 0.00020 1.77605 D61 -2.94915 0.00000 0.00000 0.00011 0.00011 -2.94904 D62 0.02312 0.00001 0.00000 0.00030 0.00030 0.02342 D63 0.59948 0.00001 0.00000 0.00020 0.00020 0.59968 D64 -2.71143 0.00001 0.00000 0.00039 0.00039 -2.71104 D65 -3.02469 0.00000 0.00000 -0.00010 -0.00010 -3.02479 D66 -1.01156 0.00000 0.00000 -0.00008 -0.00008 -1.01165 D67 1.15185 0.00000 0.00000 -0.00005 -0.00005 1.15180 D68 1.53297 0.00000 0.00000 -0.00023 -0.00023 1.53274 D69 -2.73709 0.00000 0.00000 -0.00021 -0.00021 -2.73730 D70 -0.57367 0.00000 0.00000 -0.00018 -0.00018 -0.57385 D71 -1.21980 0.00000 0.00000 -0.00010 -0.00010 -1.21991 D72 0.79332 0.00000 0.00000 -0.00008 -0.00008 0.79324 D73 2.95674 0.00000 0.00000 -0.00005 -0.00005 2.95669 D74 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D75 -2.97278 0.00000 0.00000 -0.00034 -0.00034 -2.97312 D76 2.97346 0.00000 0.00000 -0.00034 -0.00034 2.97312 D77 0.00053 -0.00001 0.00000 -0.00053 -0.00053 0.00000 D78 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D79 2.08819 0.00000 0.00000 0.00019 0.00019 2.08838 D80 -2.16569 0.00000 0.00000 0.00015 0.00015 -2.16554 D81 -2.08856 0.00000 0.00000 0.00018 0.00018 -2.08838 D82 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D83 2.02906 0.00000 0.00000 0.00020 0.00020 2.02927 D84 2.16537 0.00000 0.00000 0.00017 0.00017 2.16554 D85 -2.02949 0.00000 0.00000 0.00023 0.00023 -2.02927 D86 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-7.139155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4882 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4882 -DE/DX = 0.0 ! ! R7 R(2,11) 2.1706 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4096 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4097 -DE/DX = 0.0 ! ! R10 R(4,11) 2.423 -DE/DX = 0.0 ! ! R11 R(5,10) 2.4233 -DE/DX = 0.0 ! ! R12 R(6,8) 1.2206 -DE/DX = 0.0 ! ! R13 R(7,9) 1.2205 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3944 -DE/DX = -0.0001 ! ! R15 R(10,15) 1.1023 -DE/DX = 0.0 ! ! R16 R(10,19) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3944 -DE/DX = -0.0001 ! ! R18 R(11,14) 1.1022 -DE/DX = 0.0 ! ! R19 R(11,16) 1.4898 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3968 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0995 -DE/DX = 0.0 ! ! R22 R(13,23) 1.0995 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R24 R(16,18) 1.124 -DE/DX = 0.0 ! ! R25 R(16,19) 1.5221 -DE/DX = 0.0 ! ! R26 R(19,20) 1.1262 -DE/DX = 0.0 ! ! R27 R(19,21) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.9828 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.9819 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.4402 -DE/DX = 0.0 ! ! A4 A(5,1,7) 120.4129 -DE/DX = 0.0 ! ! A5 A(5,1,10) 89.6254 -DE/DX = 0.0 ! ! A6 A(7,1,10) 99.5853 -DE/DX = 0.0 ! ! A7 A(1,2,4) 125.9961 -DE/DX = 0.0 ! ! A8 A(1,2,6) 106.991 -DE/DX = 0.0 ! ! A9 A(1,2,11) 107.4363 -DE/DX = 0.0 ! ! A10 A(4,2,6) 120.413 -DE/DX = 0.0 ! ! A11 A(4,2,11) 89.5901 -DE/DX = 0.0 ! ! A12 A(6,2,11) 99.582 -DE/DX = 0.0 ! ! A13 A(6,3,7) 107.9192 -DE/DX = 0.0 ! ! A14 A(2,6,3) 109.0495 -DE/DX = 0.0 ! ! A15 A(2,6,8) 134.8431 -DE/DX = 0.0 ! ! A16 A(3,6,8) 116.1073 -DE/DX = 0.0 ! ! A17 A(1,7,3) 109.0499 -DE/DX = 0.0 ! ! A18 A(1,7,9) 134.8478 -DE/DX = 0.0 ! ! A19 A(3,7,9) 116.1021 -DE/DX = 0.0 ! ! A20 A(1,10,12) 92.7335 -DE/DX = 0.0 ! ! A21 A(1,10,15) 97.5657 -DE/DX = 0.0 ! ! A22 A(1,10,19) 99.8102 -DE/DX = 0.0 ! ! A23 A(12,10,15) 120.4782 -DE/DX = 0.0 ! ! A24 A(12,10,19) 119.701 -DE/DX = 0.0 ! ! A25 A(15,10,19) 115.847 -DE/DX = 0.0 ! ! A26 A(2,11,13) 92.7314 -DE/DX = 0.0 ! ! A27 A(2,11,14) 97.5596 -DE/DX = 0.0 ! ! A28 A(2,11,16) 99.7913 -DE/DX = 0.0 ! ! A29 A(13,11,14) 120.4856 -DE/DX = 0.0 ! ! A30 A(13,11,16) 119.7014 -DE/DX = 0.0 ! ! A31 A(14,11,16) 115.8498 -DE/DX = 0.0 ! ! A32 A(10,12,13) 118.1113 -DE/DX = 0.0 ! ! A33 A(10,12,22) 120.7757 -DE/DX = 0.0 ! ! A34 A(13,12,22) 120.3937 -DE/DX = 0.0 ! ! A35 A(11,13,12) 118.1149 -DE/DX = 0.0 ! ! A36 A(11,13,23) 120.766 -DE/DX = 0.0 ! ! A37 A(12,13,23) 120.3964 -DE/DX = 0.0 ! ! A38 A(11,16,17) 107.3162 -DE/DX = 0.0 ! ! A39 A(11,16,18) 110.2452 -DE/DX = 0.0 ! ! A40 A(11,16,19) 113.5173 -DE/DX = 0.0 ! ! A41 A(17,16,18) 106.2841 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.1581 -DE/DX = 0.0 ! ! A43 A(18,16,19) 110.0249 -DE/DX = 0.0 ! ! A44 A(10,19,16) 113.5142 -DE/DX = 0.0 ! ! A45 A(10,19,20) 107.3127 -DE/DX = 0.0 ! ! A46 A(10,19,21) 110.2496 -DE/DX = 0.0 ! ! A47 A(16,19,20) 109.1585 -DE/DX = 0.0 ! ! A48 A(16,19,21) 110.024 -DE/DX = 0.0 ! ! A49 A(20,19,21) 106.287 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) -0.0246 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 151.1665 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) -102.6683 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -151.1705 -DE/DX = 0.0 ! ! D5 D(7,1,2,6) 0.0205 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) 106.1857 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) 102.6628 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -106.1462 -DE/DX = 0.0 ! ! D9 D(10,1,2,11) 0.019 -DE/DX = 0.0 ! ! D10 D(2,1,7,3) -0.5844 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 179.2521 -DE/DX = 0.0 ! ! D12 D(5,1,7,3) -153.6605 -DE/DX = 0.0 ! ! D13 D(5,1,7,9) 26.176 -DE/DX = 0.0 ! ! D14 D(10,1,7,3) 111.0931 -DE/DX = 0.0 ! ! D15 D(10,1,7,9) -69.0704 -DE/DX = 0.0 ! ! D16 D(2,1,10,12) -59.3886 -DE/DX = 0.0 ! ! D17 D(2,1,10,15) 179.3738 -DE/DX = 0.0 ! ! D18 D(2,1,10,19) 61.3855 -DE/DX = 0.0 ! ! D19 D(5,1,10,12) 68.477 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) -52.7606 -DE/DX = 0.0 ! ! D21 D(5,1,10,19) -170.7489 -DE/DX = 0.0 ! ! D22 D(7,1,10,12) -170.7057 -DE/DX = 0.0 ! ! D23 D(7,1,10,15) 68.0567 -DE/DX = 0.0 ! ! D24 D(7,1,10,19) -49.9316 -DE/DX = 0.0 ! ! D25 D(1,2,6,3) 0.5498 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) -179.2841 -DE/DX = 0.0 ! ! D27 D(4,2,6,3) 153.6723 -DE/DX = 0.0 ! ! D28 D(4,2,6,8) -26.1616 -DE/DX = 0.0 ! ! D29 D(11,2,6,3) -111.1249 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) 69.0412 -DE/DX = 0.0 ! ! D31 D(1,2,11,13) 59.3546 -DE/DX = 0.0 ! ! D32 D(1,2,11,14) -179.4014 -DE/DX = 0.0 ! ! D33 D(1,2,11,16) -61.4164 -DE/DX = 0.0 ! ! D34 D(4,2,11,13) -68.5105 -DE/DX = 0.0 ! ! D35 D(4,2,11,14) 52.7334 -DE/DX = 0.0 ! ! D36 D(4,2,11,16) 170.7184 -DE/DX = 0.0 ! ! D37 D(6,2,11,13) 170.6792 -DE/DX = 0.0 ! ! D38 D(6,2,11,14) -68.0769 -DE/DX = 0.0 ! ! D39 D(6,2,11,16) 49.9081 -DE/DX = 0.0 ! ! D40 D(7,3,6,2) -0.9154 -DE/DX = 0.0 ! ! D41 D(7,3,6,8) 178.9534 -DE/DX = 0.0 ! ! D42 D(6,3,7,1) 0.9283 -DE/DX = 0.0 ! ! D43 D(6,3,7,9) -178.9427 -DE/DX = 0.0 ! ! D44 D(1,10,12,13) 68.5545 -DE/DX = 0.0 ! ! D45 D(1,10,12,22) -101.7651 -DE/DX = 0.0 ! ! D46 D(15,10,12,13) 168.9851 -DE/DX = 0.0 ! ! D47 D(15,10,12,22) -1.3345 -DE/DX = 0.0 ! ! D48 D(19,10,12,13) -34.3668 -DE/DX = 0.0 ! ! D49 D(19,10,12,22) 155.3136 -DE/DX = 0.0 ! ! D50 D(1,10,19,16) -65.9923 -DE/DX = 0.0 ! ! D51 D(1,10,19,20) 173.3097 -DE/DX = 0.0 ! ! D52 D(1,10,19,21) 57.9625 -DE/DX = 0.0 ! ! D53 D(12,10,19,16) 32.8868 -DE/DX = 0.0 ! ! D54 D(12,10,19,20) -87.8112 -DE/DX = 0.0 ! ! D55 D(12,10,19,21) 156.8416 -DE/DX = 0.0 ! ! D56 D(15,10,19,16) -169.4208 -DE/DX = 0.0 ! ! D57 D(15,10,19,20) 69.8812 -DE/DX = 0.0 ! ! D58 D(15,10,19,21) -45.466 -DE/DX = 0.0 ! ! D59 D(2,11,13,12) -68.5507 -DE/DX = 0.0 ! ! D60 D(2,11,13,23) 101.7484 -DE/DX = 0.0 ! ! D61 D(14,11,13,12) -168.9741 -DE/DX = 0.0 ! ! D62 D(14,11,13,23) 1.3249 -DE/DX = 0.0 ! ! D63 D(16,11,13,12) 34.3475 -DE/DX = 0.0 ! ! D64 D(16,11,13,23) -155.3535 -DE/DX = 0.0 ! ! D65 D(2,11,16,17) -173.3018 -DE/DX = 0.0 ! ! D66 D(2,11,16,18) -57.9584 -DE/DX = 0.0 ! ! D67 D(2,11,16,19) 65.9964 -DE/DX = 0.0 ! ! D68 D(13,11,16,17) 87.8328 -DE/DX = 0.0 ! ! D69 D(13,11,16,18) -156.8238 -DE/DX = 0.0 ! ! D70 D(13,11,16,19) -32.869 -DE/DX = 0.0 ! ! D71 D(14,11,16,17) -69.8895 -DE/DX = 0.0 ! ! D72 D(14,11,16,18) 45.4539 -DE/DX = 0.0 ! ! D73 D(14,11,16,19) 169.4086 -DE/DX = 0.0 ! ! D74 D(10,12,13,11) 0.0087 -DE/DX = 0.0 ! ! D75 D(10,12,13,23) -170.3276 -DE/DX = 0.0 ! ! D76 D(22,12,13,11) 170.3668 -DE/DX = 0.0 ! ! D77 D(22,12,13,23) 0.0304 -DE/DX = 0.0 ! ! D78 D(11,16,19,10) -0.0077 -DE/DX = 0.0 ! ! D79 D(11,16,19,20) 119.6442 -DE/DX = 0.0 ! ! D80 D(11,16,19,21) -124.0851 -DE/DX = 0.0 ! ! D81 D(17,16,19,10) -119.6659 -DE/DX = 0.0 ! ! D82 D(17,16,19,20) -0.0139 -DE/DX = 0.0 ! ! D83 D(17,16,19,21) 116.2568 -DE/DX = 0.0 ! ! D84 D(18,16,19,10) 124.0667 -DE/DX = 0.0 ! ! D85 D(18,16,19,20) -116.2813 -DE/DX = 0.0 ! ! 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O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 16:26:15 2010.