Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87514/Gau-13907.inp" -scrdir="/home/scan-user-1/run/87514/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6464711.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,tight) freq b3lyp/6-31g(d) geom=connectivity scf=conver=9 int=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25534 1.00884 0.59456 C 0.2709 1.00884 0.59456 C -0.59961 3.41697 0.59456 C -1.77308 2.44108 0.59534 H -1.62863 0.46214 -0.30864 H -2.41078 2.6233 -0.30694 C 0.76939 1.74074 -0.6485 H 1.88911 1.73377 -0.66189 H 0.4189 1.20129 -1.56509 C 0.25103 3.17276 -0.64888 H 1.10679 3.89487 -0.66355 H -0.36428 3.36208 -1.56516 H -0.9807 4.47122 0.59459 H 0.65197 -0.04541 0.59456 O 3.4488 3.68214 1.44861 C 1.09114 3.40409 1.84003 C 1.74061 2.02727 1.81269 H 0.59517 3.59441 2.82326 H 1.58701 1.49178 2.78151 C 2.22158 4.40017 1.60457 O 2.15251 5.62423 1.54781 C 3.2245 2.27406 1.56236 O 4.12401 1.44479 1.46482 Add virtual bond connecting atoms C16 and C3 Dist= 3.97D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5262 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1636 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5226 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1176 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.525 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1176 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.525 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2273 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 109.0637 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 109.8732 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 132.7886 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 90.6276 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 102.2257 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.0642 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 127.9377 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(10,3,16) 91.9186 calculate D2E/DX2 analytically ! ! A15 A(13,3,16) 106.2273 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2543 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2569 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2576 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2551 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 109.7752 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 99.4065 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 120.0828 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 111.045 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 105.7643 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 110.7069 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 98.3956 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.7396 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 130.1473 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 111.045 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 105.7644 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 110.7069 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.9629 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.9492 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 128.0879 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.9629 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.9492 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 128.0879 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 50.071 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 61.6752 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 171.2882 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -61.7407 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 59.4798 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 58.7478 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.9683 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 44.4299 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 161.9947 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -76.7848 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -43.6007 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 69.58 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -162.5321 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,16) 73.4793 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,19) -173.3401 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -45.4522 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,16) -176.0185 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,19) -62.8378 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 65.0501 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -61.7392 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) -48.8397 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -170.0583 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -59.5417 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 61.6739 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 179.9679 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 58.7461 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -58.8166 calculate D2E/DX2 analytically ! ! D41 D(16,3,10,7) 71.9432 calculate D2E/DX2 analytically ! ! D42 D(16,3,10,11) -49.2785 calculate D2E/DX2 analytically ! ! D43 D(16,3,10,12) -166.8413 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 51.8715 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -64.6394 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 174.6858 calculate D2E/DX2 analytically ! ! D47 D(10,3,16,17) -64.2637 calculate D2E/DX2 analytically ! ! D48 D(10,3,16,18) 179.2254 calculate D2E/DX2 analytically ! ! D49 D(10,3,16,20) 58.5506 calculate D2E/DX2 analytically ! ! D50 D(13,3,16,17) -175.6114 calculate D2E/DX2 analytically ! ! D51 D(13,3,16,18) 67.8776 calculate D2E/DX2 analytically ! ! D52 D(13,3,16,20) -52.7971 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0517 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.8031 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.692 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.6921 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0593 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5642 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.8021 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.4465 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0584 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) 0.0 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 0.0 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -180.0 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -5.0438 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -108.9309 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 130.9179 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 103.8872 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -120.1511 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -135.9616 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 120.1512 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -124.7368 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 55.2632 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 0.0 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -180.0 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 120.3722 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -59.6278 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 115.8867 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -64.1133 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) 0.0 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 180.0 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -120.3722 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 59.6278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255338 1.008838 0.594562 2 6 0 0.270895 1.008838 0.594562 3 6 0 -0.599611 3.416969 0.594562 4 6 0 -1.773076 2.441080 0.595343 5 1 0 -1.628630 0.462141 -0.308641 6 1 0 -2.410783 2.623302 -0.306941 7 6 0 0.769392 1.740743 -0.648502 8 1 0 1.889112 1.733773 -0.661888 9 1 0 0.418895 1.201290 -1.565089 10 6 0 0.251028 3.172756 -0.648884 11 1 0 1.106786 3.894869 -0.663552 12 1 0 -0.364276 3.362082 -1.565156 13 1 0 -0.980699 4.471224 0.594594 14 1 0 0.651971 -0.045413 0.594564 15 8 0 3.448802 3.682143 1.448606 16 6 0 1.091142 3.404091 1.840030 17 6 0 1.740608 2.027270 1.812691 18 1 0 0.595172 3.594410 2.823260 19 1 0 1.587013 1.491781 2.781509 20 6 0 2.221581 4.400170 1.604575 21 8 0 2.152509 5.624226 1.547807 22 6 0 3.224499 2.274055 1.562357 23 8 0 4.124006 1.444791 1.464817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 H 2.739377 2.173254 3.257404 3.318024 2.513436 10 C 2.915105 2.495815 1.526232 2.486051 3.316069 11 H 3.935944 3.257413 2.173253 3.462936 4.403644 12 H 3.316041 3.256621 2.173195 2.738744 3.403980 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 O 5.477671 4.239698 4.146005 5.434731 6.263916 16 C 3.576925 2.821565 2.100000 3.268085 4.546319 17 C 3.390683 2.163585 2.981900 3.741544 4.278019 18 H 3.882868 3.428912 2.534973 3.449983 4.956330 19 H 3.618691 2.597717 3.642857 4.119549 4.577067 20 C 4.960869 4.040598 3.153718 4.562222 5.830316 21 O 5.815832 5.074539 3.654425 5.142939 6.662622 22 C 4.754613 3.355768 4.106908 5.093012 5.507861 23 O 5.466694 3.974149 5.192243 6.043522 6.099473 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 H 3.407658 1.119817 1.805782 0.000000 10 C 2.739354 1.522945 2.180404 2.180433 0.000000 11 H 3.757306 2.180440 2.298341 2.922556 1.119814 12 H 2.513383 2.180412 2.923190 2.298343 1.119820 13 H 2.504540 3.473274 4.160313 4.161197 2.179314 14 H 4.161155 2.179301 2.504934 2.504535 3.473259 15 O 6.207884 3.917414 3.268480 4.941389 3.858070 16 C 4.181219 3.010489 3.112284 4.110850 2.637044 17 C 4.699164 2.661358 2.496344 3.720022 3.096827 18 H 4.447131 3.939488 4.157224 5.001570 3.514543 19 H 5.176991 3.534892 3.465084 4.510188 4.046990 20 C 5.316949 3.775945 3.515261 4.850699 3.235383 21 O 5.767951 4.670998 4.481936 5.679604 3.801419 22 C 5.947491 3.346621 2.649987 4.336261 3.812975 23 O 6.872517 3.975820 3.098570 4.792439 4.738518 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 O 3.160934 4.870808 4.579571 4.737755 0.000000 16 C 2.551280 3.703417 2.642424 3.693661 2.406053 17 C 3.165665 4.197870 3.855150 2.639125 2.406052 18 H 3.536932 4.498079 2.866902 4.268328 3.168687 19 H 4.227753 5.118501 4.500313 2.831960 3.168686 20 C 2.577304 4.220365 3.358528 4.821514 1.430371 21 O 2.995717 4.598047 3.472034 5.941808 2.337072 22 C 3.473675 4.883078 4.842294 3.596451 1.430371 23 O 4.431304 5.744686 5.997883 3.877251 2.337072 16 17 18 19 20 16 C 0.000000 17 C 1.522560 0.000000 18 H 1.117564 2.188424 0.000000 19 H 2.188424 1.117564 2.325197 0.000000 20 C 1.524961 2.430082 2.186241 3.201027 0.000000 21 O 2.478083 3.630139 2.858711 4.349587 1.227317 22 C 2.430082 1.524960 3.201027 2.186240 2.351167 23 O 3.630139 2.478081 4.349586 2.858710 3.517530 21 22 23 21 O 0.000000 22 C 3.517530 0.000000 23 O 4.621836 1.227317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853986 -0.786022 -0.677519 2 6 0 1.493037 -1.313336 -0.231261 3 6 0 1.506015 1.245814 -0.144894 4 6 0 2.861455 0.736066 -0.626891 5 1 0 3.651970 -1.200061 -0.009841 6 1 0 3.663891 1.097007 0.065791 7 6 0 1.218206 -0.840885 1.193748 8 1 0 0.226281 -1.234734 1.532818 9 1 0 1.997892 -1.256455 1.881775 10 6 0 1.226681 0.681165 1.245260 11 1 0 0.239464 1.062219 1.611571 12 1 0 2.011409 1.040559 1.958728 13 1 0 1.511677 2.366181 -0.107111 14 1 0 1.487374 -2.433694 -0.269080 15 8 0 -2.463978 0.124430 0.268641 16 6 0 -0.399989 0.691375 -0.830274 17 6 0 -0.533905 -0.825141 -0.809422 18 1 0 -0.335753 1.074211 -1.878252 19 1 0 -0.540264 -1.241755 -1.846408 20 6 0 -1.647634 1.227048 -0.136053 21 8 0 -1.955663 2.396950 0.070718 22 6 0 -1.854428 -1.114786 -0.103854 23 8 0 -2.362170 -2.206539 0.134013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936539 0.6867598 0.5273609 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4730833261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.91D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.493395843 A.U. after 18 cycles NFock= 18 Conv=0.88D-09 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643713. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-02 4.43D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-04 3.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-06 1.30D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-09 4.43D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-12 1.39D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 404 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22874 -19.16879 -19.16766 -10.35066 -10.34826 Alpha occ. eigenvalues -- -10.26037 -10.25491 -10.25058 -10.24998 -10.24158 Alpha occ. eigenvalues -- -10.24085 -10.21492 -10.21446 -1.12035 -1.05981 Alpha occ. eigenvalues -- -1.02534 -0.86584 -0.80540 -0.75808 -0.75331 Alpha occ. eigenvalues -- -0.69420 -0.61993 -0.61714 -0.60952 -0.56336 Alpha occ. eigenvalues -- -0.51624 -0.51087 -0.50194 -0.48507 -0.46403 Alpha occ. eigenvalues -- -0.46270 -0.45427 -0.43027 -0.42471 -0.40527 Alpha occ. eigenvalues -- -0.40272 -0.39621 -0.39205 -0.37661 -0.36058 Alpha occ. eigenvalues -- -0.35946 -0.33164 -0.32061 -0.30003 -0.28616 Alpha occ. eigenvalues -- -0.25490 -0.25169 Alpha virt. eigenvalues -- -0.10239 -0.09249 -0.05789 0.01084 0.03309 Alpha virt. eigenvalues -- 0.06161 0.08880 0.09424 0.11717 0.12206 Alpha virt. eigenvalues -- 0.13447 0.14738 0.15403 0.16340 0.16555 Alpha virt. eigenvalues -- 0.17076 0.17521 0.19054 0.20146 0.22541 Alpha virt. eigenvalues -- 0.22819 0.26115 0.28248 0.31107 0.31791 Alpha virt. eigenvalues -- 0.33239 0.35328 0.37946 0.47004 0.48894 Alpha virt. eigenvalues -- 0.49791 0.50835 0.53078 0.54356 0.54798 Alpha virt. eigenvalues -- 0.55541 0.56290 0.57063 0.58142 0.59615 Alpha virt. eigenvalues -- 0.60019 0.61637 0.62191 0.63447 0.65256 Alpha virt. eigenvalues -- 0.65873 0.69228 0.69851 0.71336 0.71623 Alpha virt. eigenvalues -- 0.75779 0.77387 0.78227 0.80082 0.80554 Alpha virt. eigenvalues -- 0.81408 0.82616 0.82849 0.83533 0.84281 Alpha virt. eigenvalues -- 0.85101 0.85581 0.87335 0.88300 0.89474 Alpha virt. eigenvalues -- 0.91022 0.92044 0.94688 0.95434 0.97564 Alpha virt. eigenvalues -- 1.00637 1.01333 1.02895 1.03816 1.05439 Alpha virt. eigenvalues -- 1.06740 1.10297 1.12180 1.15997 1.18951 Alpha virt. eigenvalues -- 1.26603 1.30448 1.33692 1.36528 1.37738 Alpha virt. eigenvalues -- 1.38294 1.41469 1.43283 1.44099 1.48851 Alpha virt. eigenvalues -- 1.51362 1.58108 1.59924 1.63694 1.65192 Alpha virt. eigenvalues -- 1.67318 1.69837 1.70826 1.72441 1.73136 Alpha virt. eigenvalues -- 1.74620 1.75007 1.77045 1.78748 1.80392 Alpha virt. eigenvalues -- 1.81595 1.81867 1.82374 1.83887 1.85249 Alpha virt. eigenvalues -- 1.88090 1.92768 1.93409 1.94329 1.95294 Alpha virt. eigenvalues -- 1.96565 1.97116 2.00163 2.01250 2.03627 Alpha virt. eigenvalues -- 2.05634 2.07346 2.13220 2.15824 2.16877 Alpha virt. eigenvalues -- 2.21014 2.22782 2.26298 2.26997 2.28495 Alpha virt. eigenvalues -- 2.29719 2.31813 2.36560 2.39199 2.41236 Alpha virt. eigenvalues -- 2.44794 2.45426 2.47431 2.50600 2.57161 Alpha virt. eigenvalues -- 2.59751 2.61910 2.62425 2.64096 2.65743 Alpha virt. eigenvalues -- 2.66081 2.67712 2.71607 2.72282 2.75288 Alpha virt. eigenvalues -- 2.82374 2.92988 2.95127 3.04753 3.16513 Alpha virt. eigenvalues -- 3.95555 4.03978 4.06035 4.13788 4.16905 Alpha virt. eigenvalues -- 4.25543 4.31011 4.39077 4.46565 4.48130 Alpha virt. eigenvalues -- 4.63673 4.69595 4.82277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151027 0.386164 -0.059688 0.496754 0.355139 -0.040567 2 C 0.386164 5.038802 -0.014117 -0.061313 -0.045980 0.004947 3 C -0.059688 -0.014117 5.029526 0.382737 0.004786 -0.046401 4 C 0.496754 -0.061313 0.382737 5.144896 -0.040416 0.353993 5 H 0.355139 -0.045980 0.004786 -0.040416 0.556690 -0.004800 6 H -0.040567 0.004947 -0.046401 0.353993 -0.004800 0.562320 7 C -0.046811 0.358968 -0.047092 -0.032409 0.001706 -0.000208 8 H 0.005020 -0.033764 0.002466 0.001200 -0.000335 0.000049 9 H -0.006376 -0.045195 0.002950 0.001209 0.004803 -0.000015 10 C -0.032571 -0.049329 0.361036 -0.044874 -0.000053 0.001190 11 H 0.001207 0.002282 -0.034065 0.005112 0.000051 -0.000350 12 H 0.001196 0.003406 -0.044198 -0.006826 -0.000056 0.005131 13 H 0.006292 0.000126 0.359746 -0.046151 -0.000220 -0.002018 14 H -0.047611 0.359046 0.000166 0.006366 -0.002103 -0.000218 15 O -0.000001 0.000251 0.000345 -0.000002 0.000000 0.000000 16 C -0.003081 -0.021034 0.241977 -0.006217 0.000059 0.001266 17 C -0.002964 0.222258 -0.019223 -0.001229 0.000927 0.000012 18 H 0.000251 0.002692 -0.014056 -0.000340 0.000008 -0.000016 19 H 0.000076 -0.011290 0.001799 0.000046 -0.000013 0.000004 20 C -0.000010 0.000720 -0.004056 0.000269 0.000001 -0.000001 21 O 0.000000 -0.000013 0.000197 0.000014 0.000000 0.000000 22 C 0.000093 -0.000197 0.000275 -0.000006 0.000002 0.000000 23 O 0.000000 -0.000255 -0.000005 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046811 0.005020 -0.006376 -0.032571 0.001207 0.001196 2 C 0.358968 -0.033764 -0.045195 -0.049329 0.002282 0.003406 3 C -0.047092 0.002466 0.002950 0.361036 -0.034065 -0.044198 4 C -0.032409 0.001200 0.001209 -0.044874 0.005112 -0.006826 5 H 0.001706 -0.000335 0.004803 -0.000053 0.000051 -0.000056 6 H -0.000208 0.000049 -0.000015 0.001190 -0.000350 0.005131 7 C 5.117586 0.369860 0.372183 0.334775 -0.033475 -0.039224 8 H 0.369860 0.565886 -0.033751 -0.033130 -0.007160 0.004187 9 H 0.372183 -0.033751 0.607383 -0.038217 0.004200 -0.012905 10 C 0.334775 -0.033130 -0.038217 5.113160 0.369039 0.372997 11 H -0.033475 -0.007160 0.004200 0.369039 0.566317 -0.034193 12 H -0.039224 0.004187 -0.012905 0.372997 -0.034193 0.607992 13 H 0.006089 -0.000114 -0.000139 -0.047567 -0.000927 -0.003063 14 H -0.048076 -0.000842 -0.003283 0.006064 -0.000122 -0.000127 15 O -0.000004 -0.000167 0.000000 -0.000232 0.000017 0.000002 16 C -0.022237 0.000624 0.000079 -0.022659 -0.015352 0.004891 17 C -0.020663 -0.014059 0.004691 -0.018027 0.001094 -0.000044 18 H 0.000377 -0.000088 0.000012 0.000766 0.000755 -0.000093 19 H 0.000662 0.000812 -0.000081 0.000206 -0.000071 0.000009 20 C 0.000387 0.000400 -0.000017 -0.005325 0.006268 0.000202 21 O 0.000045 -0.000004 0.000000 -0.001144 0.002059 -0.000020 22 C -0.005556 0.003251 0.000228 0.000781 0.000595 -0.000036 23 O -0.000601 0.001861 -0.000012 0.000033 -0.000016 0.000000 13 14 15 16 17 18 1 C 0.006292 -0.047611 -0.000001 -0.003081 -0.002964 0.000251 2 C 0.000126 0.359046 0.000251 -0.021034 0.222258 0.002692 3 C 0.359746 0.000166 0.000345 0.241977 -0.019223 -0.014056 4 C -0.046151 0.006366 -0.000002 -0.006217 -0.001229 -0.000340 5 H -0.000220 -0.002103 0.000000 0.000059 0.000927 0.000008 6 H -0.002018 -0.000218 0.000000 0.001266 0.000012 -0.000016 7 C 0.006089 -0.048076 -0.000004 -0.022237 -0.020663 0.000377 8 H -0.000114 -0.000842 -0.000167 0.000624 -0.014059 -0.000088 9 H -0.000139 -0.003283 0.000000 0.000079 0.004691 0.000012 10 C -0.047567 0.006064 -0.000232 -0.022659 -0.018027 0.000766 11 H -0.000927 -0.000122 0.000017 -0.015352 0.001094 0.000755 12 H -0.003063 -0.000127 0.000002 0.004891 -0.000044 -0.000093 13 H 0.588086 -0.000013 0.000006 -0.016582 0.001227 0.000048 14 H -0.000013 0.592466 -0.000003 0.001491 -0.017691 -0.000081 15 O 0.000006 -0.000003 8.333065 -0.085589 -0.086594 0.001710 16 C -0.016582 0.001491 -0.085589 5.423492 0.237552 0.351480 17 C 0.001227 -0.017691 -0.086594 0.237552 5.437517 -0.034803 18 H 0.000048 -0.000081 0.001710 0.351480 -0.034803 0.534317 19 H -0.000044 -0.000316 0.001847 -0.034192 0.356129 -0.007808 20 C -0.000480 -0.000031 0.197446 0.308114 -0.042793 -0.028197 21 O 0.000911 0.000000 -0.052574 -0.068687 0.003521 -0.000967 22 C -0.000015 -0.000293 0.203302 -0.041042 0.312735 0.004163 23 O 0.000000 0.000242 -0.052812 0.003408 -0.067595 -0.000045 19 20 21 22 23 1 C 0.000076 -0.000010 0.000000 0.000093 0.000000 2 C -0.011290 0.000720 -0.000013 -0.000197 -0.000255 3 C 0.001799 -0.004056 0.000197 0.000275 -0.000005 4 C 0.000046 0.000269 0.000014 -0.000006 0.000000 5 H -0.000013 0.000001 0.000000 0.000002 0.000000 6 H 0.000004 -0.000001 0.000000 0.000000 0.000000 7 C 0.000662 0.000387 0.000045 -0.005556 -0.000601 8 H 0.000812 0.000400 -0.000004 0.003251 0.001861 9 H -0.000081 -0.000017 0.000000 0.000228 -0.000012 10 C 0.000206 -0.005325 -0.001144 0.000781 0.000033 11 H -0.000071 0.006268 0.002059 0.000595 -0.000016 12 H 0.000009 0.000202 -0.000020 -0.000036 0.000000 13 H -0.000044 -0.000480 0.000911 -0.000015 0.000000 14 H -0.000316 -0.000031 0.000000 -0.000293 0.000242 15 O 0.001847 0.197446 -0.052574 0.203302 -0.052812 16 C -0.034192 0.308114 -0.068687 -0.041042 0.003408 17 C 0.356129 -0.042793 0.003521 0.312735 -0.067595 18 H -0.007808 -0.028197 -0.000967 0.004163 -0.000045 19 H 0.530922 0.003748 -0.000041 -0.031984 -0.000734 20 C 0.003748 4.398758 0.564300 -0.016538 -0.000097 21 O -0.000041 0.564300 7.989310 -0.000122 -0.000019 22 C -0.031984 -0.016538 -0.000122 4.394514 0.563218 23 O -0.000734 -0.000097 -0.000019 0.563218 7.987689 Mulliken charges: 1 1 C -0.163536 2 C -0.097175 3 C -0.105106 4 C -0.152813 5 H 0.169805 6 H 0.165681 7 C -0.266283 8 H 0.167799 9 H 0.142252 10 C -0.266919 11 H 0.166735 12 H 0.140773 13 H 0.154802 14 H 0.154968 15 O -0.460012 16 C -0.237762 17 C -0.251976 18 H 0.189915 19 H 0.190311 20 C 0.616931 21 O -0.436765 22 C 0.612632 23 O -0.434258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006268 2 C 0.057793 3 C 0.049696 4 C 0.012868 7 C 0.043769 10 C 0.040590 15 O -0.460012 16 C -0.047846 17 C -0.061665 20 C 0.616931 21 O -0.436765 22 C 0.612632 23 O -0.434258 APT charges: 1 1 C -0.277693 2 C -0.747325 3 C -0.703555 4 C -0.292645 5 H 0.544018 6 H 0.533254 7 C -0.775522 8 H 0.277067 9 H 0.565188 10 C -0.779107 11 H 0.275984 12 H 0.560786 13 H 0.540010 14 H 0.542824 15 O -0.181652 16 C -0.668545 17 C -0.677356 18 H 0.514880 19 H 0.526790 20 C -0.317354 21 O 0.415995 22 C -0.358811 23 O 0.482769 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.266325 2 C -0.204500 3 C -0.163545 4 C 0.240608 7 C 0.066733 10 C 0.057663 15 O -0.181652 16 C -0.153665 17 C -0.150566 20 C -0.317354 21 O 0.415995 22 C -0.358811 23 O 0.482769 Electronic spatial extent (au): = 2185.9987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0043 Y= -0.3621 Z= -0.1589 Tot= 5.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.5600 YY= -85.4461 ZZ= -72.9240 XY= -0.5384 XZ= 8.0343 YZ= 0.1414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5833 YY= -5.4694 ZZ= 7.0527 XY= -0.5384 XZ= 8.0343 YZ= 0.1414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4677 YYY= -3.3424 ZZZ= 2.5713 XYY= 25.0748 XXY= 3.0484 XXZ= 9.6165 XZZ= -17.5776 YZZ= 0.3832 YYZ= -0.2087 XYZ= -0.4927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1710.4888 YYYY= -881.0738 ZZZZ= -316.2645 XXXY= -14.9994 XXXZ= 73.6821 YYYX= 1.8289 YYYZ= 0.7773 ZZZX= 16.3322 ZZZY= -0.6272 XXYY= -471.3718 XXZZ= -348.0350 YYZZ= -184.6817 XXYZ= 0.7191 YYXZ= 12.9174 ZZXY= 1.1545 N-N= 7.814730833261D+02 E-N=-2.988291653588D+03 KE= 6.055227367233D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 278.634 6.306 246.055 -2.631 2.737 128.262 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 -0.000756765 0.125367326 -0.022427036 2 6 0.043337840 -0.044675051 0.003272545 3 6 0.013783635 0.046314480 0.017078823 4 6 0.079331481 -0.094726322 -0.029118211 5 1 -0.004453677 -0.011866382 0.030001228 6 1 -0.011568492 0.004961169 0.030077386 7 6 0.012604952 -0.008448653 -0.020658090 8 1 -0.017619333 -0.004862553 -0.004034718 9 1 0.004396084 0.005041013 0.010112390 10 6 0.001686316 0.014326625 -0.022266500 11 1 -0.015920312 -0.006900332 -0.003138973 12 1 0.007654141 -0.000423527 0.009722547 13 1 0.013408194 -0.013239531 0.008366532 14 1 -0.000132239 0.018165890 0.006066812 15 8 -0.020979733 -0.010342349 0.004497182 16 6 -0.040412288 -0.014342992 0.016276018 17 6 -0.055344329 -0.001137272 0.020461258 18 1 0.007226201 0.003161433 -0.015023149 19 1 0.005909874 0.003254565 -0.016639944 20 6 -0.014583892 0.030817991 -0.010627479 21 8 0.011020470 -0.049611618 0.001631620 22 6 0.012584383 -0.030544200 -0.018880892 23 8 -0.031172513 0.039710290 0.005250650 ------------------------------------------------------------------- Cartesian Forces: Max 0.125367326 RMS 0.029175575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084138430 RMS 0.015224154 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03059 -0.01121 0.00076 0.00565 0.00619 Eigenvalues --- 0.00962 0.01142 0.01223 0.01523 0.02080 Eigenvalues --- 0.02161 0.02312 0.02550 0.02645 0.03170 Eigenvalues --- 0.03184 0.03335 0.03714 0.03892 0.04052 Eigenvalues --- 0.04291 0.04345 0.04777 0.04881 0.05091 Eigenvalues --- 0.05454 0.06102 0.06807 0.06916 0.07246 Eigenvalues --- 0.07679 0.07729 0.09717 0.10181 0.11310 Eigenvalues --- 0.13732 0.14468 0.16323 0.17916 0.18256 Eigenvalues --- 0.19979 0.20214 0.21555 0.22000 0.24107 Eigenvalues --- 0.24322 0.25105 0.25511 0.27636 0.27945 Eigenvalues --- 0.28427 0.28939 0.29032 0.29295 0.29390 Eigenvalues --- 0.29513 0.29576 0.29588 0.29792 0.29919 Eigenvalues --- 0.31553 0.75124 0.75880 Eigenvectors required to have negative eigenvalues: R6 R10 A8 A14 D67 1 0.69373 0.59028 -0.10769 -0.09354 0.09032 D4 D69 D30 A33 D73 1 0.08181 -0.08083 -0.07836 -0.07779 0.07552 RFO step: Lambda0=6.751354657D-02 Lambda=-1.16577178D-01. 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)= 0.03238980 RMS(Int)= 0.00370988 Iteration 2 RMS(Cart)= 0.00582226 RMS(Int)= 0.00032528 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00032524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.02383 0.00000 -0.04306 -0.04295 2.84122 R2 2.87795 -0.08414 0.00000 -0.07427 -0.07384 2.80412 R3 2.11616 -0.01692 0.00000 -0.01098 -0.01098 2.10518 R4 2.88417 0.01336 0.00000 -0.00315 -0.00295 2.88122 R5 2.11840 -0.01713 0.00000 -0.01382 -0.01382 2.10458 R6 4.08858 -0.05230 0.00000 0.24880 0.24866 4.33724 R7 2.88416 -0.02287 0.00000 -0.02290 -0.02270 2.86146 R8 2.88416 0.01499 0.00000 0.00839 0.00816 2.89232 R9 2.11842 -0.01701 0.00000 -0.01265 -0.01265 2.10577 R10 3.96842 -0.05710 0.00000 -0.00580 -0.00586 3.96256 R11 2.11615 -0.01684 0.00000 -0.01214 -0.01214 2.10401 R12 2.11616 -0.01754 0.00000 -0.01346 -0.01346 2.10269 R13 2.11615 -0.01208 0.00000 -0.00617 -0.00617 2.10997 R14 2.87795 0.01861 0.00000 0.01525 0.01523 2.89318 R15 2.11614 -0.01658 0.00000 -0.01156 -0.01156 2.10458 R16 2.11615 -0.01223 0.00000 -0.00923 -0.00923 2.10693 R17 2.70301 -0.01950 0.00000 -0.01908 -0.01904 2.68397 R18 2.70301 -0.01894 0.00000 -0.00294 -0.00284 2.70017 R19 2.87722 -0.01367 0.00000 -0.02930 -0.02978 2.84744 R20 2.11189 -0.01589 0.00000 -0.01064 -0.01064 2.10125 R21 2.88176 -0.02162 0.00000 -0.01110 -0.01118 2.87058 R22 2.11189 -0.01680 0.00000 -0.01536 -0.01536 2.09653 R23 2.88176 -0.02097 0.00000 -0.02788 -0.02785 2.85390 R24 2.31929 -0.05018 0.00000 -0.01355 -0.01355 2.30574 R25 2.31929 -0.05009 0.00000 -0.01359 -0.01359 2.30570 A1 1.91767 0.01802 0.00000 0.01155 0.01196 1.92963 A2 1.91065 0.00491 0.00000 0.01907 0.01861 1.92926 A3 1.92433 0.00017 0.00000 0.01457 0.01386 1.93819 A4 1.90352 -0.01163 0.00000 0.02070 0.01928 1.92280 A5 1.91765 0.01848 0.00000 0.04289 0.04212 1.95977 A6 2.31760 -0.03797 0.00000 -0.05111 -0.05102 2.26658 A7 1.91767 -0.00017 0.00000 0.01841 0.01737 1.93504 A8 1.58175 0.03076 0.00000 -0.02101 -0.02094 1.56081 A9 1.78417 0.00420 0.00000 -0.00978 -0.00939 1.77478 A10 1.90353 -0.01435 0.00000 -0.00882 -0.00921 1.89432 A11 1.91767 0.01960 0.00000 0.01712 0.01701 1.93467 A12 2.23293 -0.03180 0.00000 -0.01571 -0.01529 2.21764 A13 1.91768 -0.00148 0.00000 0.00772 0.00796 1.92564 A14 1.60428 0.03230 0.00000 0.01888 0.01903 1.62332 A15 1.85402 -0.00187 0.00000 -0.01629 -0.01663 1.83738 A16 1.91766 0.01869 0.00000 0.03512 0.03518 1.95284 A17 1.92433 -0.00168 0.00000 0.01411 0.01277 1.93710 A18 1.91069 0.00755 0.00000 0.01717 0.01598 1.92667 A19 1.91064 0.00259 0.00000 0.00703 0.00679 1.91744 A20 1.91071 0.00021 0.00000 -0.01672 -0.01663 1.89408 A21 1.91766 -0.00600 0.00000 0.00612 0.00627 1.92393 A22 1.87568 -0.00286 0.00000 0.00052 0.00057 1.87625 A23 1.92430 0.00137 0.00000 0.00320 0.00325 1.92755 A24 1.92435 0.00480 0.00000 -0.00040 -0.00062 1.92372 A25 1.91767 -0.00458 0.00000 -0.00140 -0.00165 1.91601 A26 1.91071 0.00050 0.00000 0.00092 0.00112 1.91184 A27 1.91063 0.00144 0.00000 0.00001 -0.00004 1.91059 A28 1.92436 0.00230 0.00000 0.00314 0.00324 1.92760 A29 1.92431 0.00319 0.00000 -0.00149 -0.00144 1.92288 A30 1.87566 -0.00276 0.00000 -0.00116 -0.00120 1.87445 A31 1.92938 0.00653 0.00000 0.00089 0.00085 1.93023 A32 1.91594 0.00092 0.00000 0.03145 0.03139 1.94732 A33 1.73497 0.00372 0.00000 -0.01543 -0.01559 1.71938 A34 2.09584 -0.00993 0.00000 -0.02943 -0.02948 2.06636 A35 1.93810 0.00045 0.00000 0.00651 0.00654 1.94464 A36 1.84594 0.00316 0.00000 0.00002 0.00030 1.84623 A37 1.93220 0.00195 0.00000 0.00863 0.00825 1.94045 A38 1.71733 0.00930 0.00000 -0.02857 -0.02891 1.68841 A39 1.74078 0.00249 0.00000 -0.03101 -0.03078 1.71001 A40 2.27150 -0.01356 0.00000 0.00632 0.00666 2.27816 A41 1.93810 0.00088 0.00000 0.01905 0.01825 1.95635 A42 1.84594 -0.00182 0.00000 0.00833 0.00832 1.85426 A43 1.93220 0.00418 0.00000 0.02547 0.02505 1.95725 A44 1.90176 -0.00533 0.00000 -0.00349 -0.00369 1.89807 A45 2.14587 -0.00686 0.00000 -0.00312 -0.00302 2.14284 A46 2.23556 0.01219 0.00000 0.00661 0.00671 2.24227 A47 1.90176 -0.00253 0.00000 -0.00574 -0.00578 1.89598 A48 2.14587 -0.00778 0.00000 -0.00893 -0.00892 2.13695 A49 2.23556 0.01030 0.00000 0.01468 0.01469 2.25024 D1 -1.03920 -0.00235 0.00000 0.03251 0.03292 -1.00628 D2 3.14105 -0.00625 0.00000 -0.02932 -0.03017 3.11088 D3 0.87390 0.00541 0.00000 -0.01236 -0.01216 0.86175 D4 1.07643 0.01238 0.00000 0.06999 0.07065 1.14709 D5 -1.02650 0.00849 0.00000 0.00816 0.00756 -1.01894 D6 2.98954 0.02014 0.00000 0.02512 0.02557 3.01511 D7 0.00091 -0.00211 0.00000 -0.01525 -0.01511 -0.01419 D8 2.10837 0.01825 0.00000 0.03776 0.03815 2.14652 D9 -2.10650 -0.01994 0.00000 -0.05573 -0.05589 -2.16238 D10 0.00096 0.00043 0.00000 -0.00272 -0.00263 -0.00167 D11 -3.12947 -0.01225 0.00000 -0.03094 -0.03129 3.12242 D12 -1.07758 -0.01408 0.00000 -0.03597 -0.03637 -1.11395 D13 1.03812 -0.01180 0.00000 -0.04325 -0.04377 0.99435 D14 -1.02655 0.00309 0.00000 0.04592 0.04603 -0.98052 D15 1.02534 0.00126 0.00000 0.04090 0.04095 1.06630 D16 3.14104 0.00354 0.00000 0.03361 0.03355 -3.10859 D17 0.77545 0.01906 0.00000 0.02940 0.02948 0.80492 D18 2.82734 0.01723 0.00000 0.02437 0.02440 2.85174 D19 -1.34015 0.01951 0.00000 0.01709 0.01700 -1.32315 D20 -0.76097 -0.00072 0.00000 0.02212 0.02173 -0.73924 D21 1.21440 0.00311 0.00000 0.02756 0.02751 1.24191 D22 -2.83672 0.00083 0.00000 0.03586 0.03564 -2.80108 D23 1.28245 -0.00383 0.00000 0.00529 0.00568 1.28813 D24 -3.02536 0.00000 0.00000 0.01073 0.01146 -3.01390 D25 -0.79329 -0.00228 0.00000 0.01903 0.01958 -0.77371 D26 -3.07210 0.00363 0.00000 0.01836 0.01797 -3.05413 D27 -1.09673 0.00745 0.00000 0.02380 0.02376 -1.07297 D28 1.13534 0.00517 0.00000 0.03210 0.03188 1.16722 D29 1.03811 0.00429 0.00000 -0.00936 -0.00928 1.02883 D30 -1.07755 -0.01027 0.00000 -0.05997 -0.06018 -1.13773 D31 3.14108 0.00556 0.00000 0.00514 0.00520 -3.13691 D32 1.02541 -0.00900 0.00000 -0.04547 -0.04569 0.97972 D33 -0.85241 -0.00812 0.00000 -0.01800 -0.01805 -0.87047 D34 -2.96808 -0.02268 0.00000 -0.06861 -0.06895 -3.03702 D35 -1.03920 0.01059 0.00000 0.02435 0.02425 -1.01495 D36 3.12827 0.01034 0.00000 0.02076 0.02057 -3.13434 D37 1.07641 0.01255 0.00000 0.02163 0.02140 1.09781 D38 3.14103 -0.00362 0.00000 0.00409 0.00422 -3.13794 D39 1.02531 -0.00388 0.00000 0.00050 0.00054 1.02586 D40 -1.02654 -0.00166 0.00000 0.00136 0.00137 -1.02518 D41 1.25565 -0.01402 0.00000 0.01303 0.01327 1.26891 D42 -0.86007 -0.01427 0.00000 0.00944 0.00959 -0.85048 D43 -2.91193 -0.01206 0.00000 0.01030 0.01042 -2.90151 D44 0.90533 -0.00027 0.00000 0.01358 0.01329 0.91862 D45 -1.12817 -0.00291 0.00000 0.00229 0.00220 -1.12597 D46 3.04884 -0.00294 0.00000 0.01899 0.01837 3.06721 D47 -1.12161 0.00367 0.00000 0.01524 0.01535 -1.10626 D48 3.12807 0.00103 0.00000 0.00395 0.00426 3.13233 D49 1.02190 0.00100 0.00000 0.02065 0.02043 1.04233 D50 -3.06500 -0.00501 0.00000 0.00341 0.00352 -3.06148 D51 1.18469 -0.00765 0.00000 -0.00788 -0.00757 1.17711 D52 -0.92148 -0.00768 0.00000 0.00882 0.00860 -0.91289 D53 0.00090 0.00114 0.00000 0.02295 0.02271 0.02361 D54 2.10841 0.00027 0.00000 0.02520 0.02511 2.13352 D55 -2.10647 0.00026 0.00000 0.02479 0.02474 -2.08173 D56 -2.10647 0.00091 0.00000 0.00822 0.00800 -2.09847 D57 0.00104 0.00004 0.00000 0.01047 0.01040 0.01144 D58 2.06934 0.00004 0.00000 0.01006 0.01003 2.07937 D59 2.10839 0.00061 0.00000 0.00584 0.00566 2.11406 D60 -2.06728 -0.00025 0.00000 0.00810 0.00807 -2.05921 D61 0.00102 -0.00026 0.00000 0.00769 0.00770 0.00872 D62 0.00000 0.00098 0.00000 0.00007 0.00011 0.00011 D63 3.14159 0.00187 0.00000 0.00190 0.00201 -3.13958 D64 0.00000 -0.00121 0.00000 0.00155 0.00143 0.00143 D65 -3.14159 0.00080 0.00000 -0.00284 -0.00289 3.13870 D66 -0.08803 0.00138 0.00000 -0.00873 -0.00906 -0.09709 D67 -1.90120 -0.00560 0.00000 0.03303 0.03324 -1.86797 D68 2.28495 -0.01001 0.00000 -0.01319 -0.01323 2.27172 D69 1.81317 0.00651 0.00000 -0.00706 -0.00728 1.80589 D70 0.00000 -0.00046 0.00000 0.03470 0.03501 0.03501 D71 -2.09703 -0.00488 0.00000 -0.01152 -0.01145 -2.10848 D72 -2.37298 0.01103 0.00000 0.00692 0.00653 -2.36645 D73 2.09703 0.00406 0.00000 0.04868 0.04882 2.14585 D74 0.00000 -0.00036 0.00000 0.00245 0.00236 0.00236 D75 -2.17707 0.00294 0.00000 -0.02296 -0.02281 -2.19988 D76 0.96453 0.00199 0.00000 -0.02492 -0.02485 0.93968 D77 0.00000 -0.00035 0.00000 -0.00163 -0.00158 -0.00158 D78 -3.14159 -0.00130 0.00000 -0.00359 -0.00362 3.13797 D79 2.10089 0.00317 0.00000 0.01093 0.01108 2.11197 D80 -1.04070 0.00222 0.00000 0.00897 0.00904 -1.03166 D81 2.02260 0.00308 0.00000 -0.03170 -0.03189 1.99072 D82 -1.11899 0.00094 0.00000 -0.02701 -0.02720 -1.14619 D83 0.00000 0.00095 0.00000 -0.00251 -0.00237 -0.00237 D84 3.14159 -0.00119 0.00000 0.00218 0.00231 -3.13928 D85 -2.10089 -0.00131 0.00000 -0.04441 -0.04441 -2.14530 D86 1.04070 -0.00345 0.00000 -0.03972 -0.03972 1.00098 Item Value Threshold Converged? Maximum Force 0.084138 0.000015 NO RMS Force 0.015224 0.000010 NO Maximum Displacement 0.148063 0.000060 NO RMS Displacement 0.036389 0.000040 NO Predicted change in Energy=-1.438219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270341 1.029751 0.577812 2 6 0 0.231343 0.966454 0.539464 3 6 0 -0.572694 3.413694 0.592215 4 6 0 -1.732165 2.439803 0.596676 5 1 0 -1.706981 0.477206 -0.285359 6 1 0 -2.416015 2.646907 -0.257201 7 6 0 0.758104 1.715470 -0.679604 8 1 0 1.870235 1.682329 -0.692206 9 1 0 0.396240 1.195524 -1.599058 10 6 0 0.266541 3.165327 -0.663408 11 1 0 1.129687 3.868913 -0.679727 12 1 0 -0.349645 3.372540 -1.569203 13 1 0 -0.938615 4.466052 0.611423 14 1 0 0.610506 -0.080576 0.556195 15 8 0 3.439460 3.723050 1.472630 16 6 0 1.103592 3.388640 1.851747 17 6 0 1.783000 2.043732 1.843166 18 1 0 0.586277 3.576098 2.818000 19 1 0 1.609471 1.482616 2.784381 20 6 0 2.203279 4.408567 1.611058 21 8 0 2.109261 5.622754 1.535796 22 6 0 3.249516 2.312881 1.603057 23 8 0 4.170948 1.517699 1.517325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503507 0.000000 3 C 2.483969 2.576479 0.000000 4 C 1.483874 2.455483 1.514219 0.000000 5 H 1.114013 2.162591 3.267982 2.151838 0.000000 6 H 2.150583 3.235290 2.169632 1.113395 2.282788 7 C 2.483122 1.524674 2.504498 2.890500 2.786642 8 H 3.449931 2.171510 3.258108 3.900291 3.796620 9 H 2.746587 2.157068 3.265087 3.301453 2.581730 10 C 2.909179 2.506628 1.530552 2.471644 3.356145 11 H 3.924586 3.273793 2.173283 3.444090 4.439131 12 H 3.308476 3.251657 2.173286 2.733568 3.445805 13 H 3.452439 3.690686 1.114326 2.176149 4.159987 14 H 2.184235 1.113695 3.689334 3.441229 2.527861 15 O 5.498799 4.331470 4.119249 5.399975 6.333395 16 C 3.580897 2.889618 2.096898 3.242994 4.576351 17 C 3.457191 2.295169 2.998494 3.750599 4.377738 18 H 3.866440 3.482520 2.514698 3.405968 4.949041 19 H 3.656140 2.684271 3.646437 4.107164 4.629580 20 C 4.954799 4.109134 3.119909 4.515830 5.860216 21 O 5.782311 5.118631 3.600440 5.076384 6.660103 22 C 4.809018 3.471809 4.104008 5.083902 5.612725 23 O 5.543321 4.096409 5.191605 6.045214 6.235571 6 7 8 9 10 6 H 0.000000 7 C 3.334820 0.000000 8 H 4.414927 1.112697 0.000000 9 H 3.437422 1.116551 1.797782 0.000000 10 C 2.762222 1.531007 2.184479 2.184580 0.000000 11 H 3.774100 2.185266 2.308618 2.920637 1.113696 12 H 2.552994 2.182744 2.924689 2.301442 1.114938 13 H 2.499301 3.480130 4.163917 4.167063 2.183913 14 H 4.154588 2.185124 2.500651 2.513853 3.484485 15 O 6.199757 3.981477 3.363558 5.008477 3.865375 16 C 4.169587 3.053948 3.157680 4.149478 2.660174 17 C 4.733612 2.742724 2.562486 3.806766 3.136962 18 H 4.397046 3.965438 4.190043 5.021320 3.520109 19 H 5.177966 3.574667 3.492069 4.557290 4.064755 20 C 5.285046 3.819481 3.584455 4.888137 3.235705 21 O 5.705140 4.690468 4.532999 5.688771 3.777705 22 C 5.972468 3.431410 2.751044 4.432066 3.842091 23 O 6.914632 4.063634 3.194121 4.905513 4.765991 11 12 13 14 15 11 H 0.000000 12 H 1.796100 0.000000 13 H 2.510282 2.509538 0.000000 14 H 4.170793 4.166919 4.803608 0.000000 15 O 3.160533 4.871644 4.523414 4.828085 0.000000 16 C 2.576763 3.716861 2.621036 3.735914 2.389946 17 C 3.181681 4.237707 3.846038 2.746583 2.387733 18 H 3.551779 4.490539 2.826004 4.299723 3.157891 19 H 4.233752 5.134554 4.485018 2.899365 3.176334 20 C 2.586798 4.207710 3.297586 4.878736 1.420296 21 O 2.990664 4.555293 3.388506 5.977781 2.319978 22 C 3.482243 4.913254 4.812476 3.713345 1.428869 23 O 4.427699 5.779520 5.968340 4.019328 2.323929 16 17 18 19 20 16 C 0.000000 17 C 1.506800 0.000000 18 H 1.111935 2.174993 0.000000 19 H 2.181433 1.109437 2.330392 0.000000 20 C 1.519044 2.413080 2.182753 3.207879 0.000000 21 O 2.470316 3.606982 2.855228 4.353102 1.220145 22 C 2.413317 1.510220 3.188205 2.185089 2.342345 23 O 3.608453 2.466816 4.333432 2.857940 3.498232 21 22 23 21 O 0.000000 22 C 3.501424 0.000000 23 O 4.593732 1.220123 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872441 -0.747048 -0.688233 2 6 0 1.574586 -1.335839 -0.209244 3 6 0 1.480186 1.238211 -0.149274 4 6 0 2.820597 0.735211 -0.642375 5 1 0 3.724397 -1.136475 -0.085287 6 1 0 3.643499 1.143748 -0.013425 7 6 0 1.270923 -0.857359 1.206198 8 1 0 0.300067 -1.280083 1.548013 9 1 0 2.064777 -1.244304 1.889393 10 6 0 1.233482 0.672524 1.251342 11 1 0 0.246864 1.026550 1.627598 12 1 0 2.013619 1.055781 1.949616 13 1 0 1.458626 2.352092 -0.126280 14 1 0 1.570755 -2.448308 -0.261369 15 8 0 -2.468182 0.142492 0.272629 16 6 0 -0.415818 0.663056 -0.835820 17 6 0 -0.581261 -0.834510 -0.816529 18 1 0 -0.338691 1.049721 -1.875504 19 1 0 -0.559025 -1.269907 -1.836718 20 6 0 -1.639635 1.223010 -0.131392 21 8 0 -1.923031 2.389753 0.085748 22 6 0 -1.888191 -1.106013 -0.110140 23 8 0 -2.419881 -2.176779 0.133719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002286 0.6783946 0.5248304 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2467251788 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.87D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000118 -0.002440 0.000310 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.507734883 A.U. after 17 cycles NFock= 17 Conv=0.49D-09 -V/T= 2.0111 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 0.003240547 0.109880138 -0.020889711 2 6 0.036592341 -0.040291676 0.001477709 3 6 0.018527903 0.041213228 0.017191303 4 6 0.066190203 -0.081345160 -0.029412778 5 1 -0.004474050 -0.013529412 0.028235857 6 1 -0.012266679 0.006370016 0.028719020 7 6 0.010683750 -0.004479474 -0.015006987 8 1 -0.013920414 -0.004017908 -0.003432132 9 1 0.003525581 0.004118702 0.008094414 10 6 0.001784019 0.009538094 -0.017053121 11 1 -0.012687476 -0.005131520 -0.002691166 12 1 0.006101218 -0.000421371 0.007878807 13 1 0.011006071 -0.010707495 0.006822498 14 1 0.000452132 0.014695729 0.005917616 15 8 -0.016512757 -0.008482387 0.002978414 16 6 -0.042307661 -0.012553566 0.012320531 17 6 -0.048895507 -0.001134181 0.016974516 18 1 0.005806655 0.003636921 -0.012022005 19 1 0.005175443 0.000751543 -0.014153882 20 6 -0.012338063 0.022203169 -0.010406313 21 8 0.009491019 -0.036835681 0.001825056 22 6 0.008526660 -0.022872256 -0.017778491 23 8 -0.023700935 0.029394548 0.004410845 ------------------------------------------------------------------- Cartesian Forces: Max 0.109880138 RMS 0.025167140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068206287 RMS 0.012956805 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03271 -0.01138 0.00076 0.00565 0.00619 Eigenvalues --- 0.00961 0.01137 0.01218 0.01541 0.02080 Eigenvalues --- 0.02153 0.02311 0.02549 0.02642 0.03172 Eigenvalues --- 0.03180 0.03334 0.03712 0.03905 0.04051 Eigenvalues --- 0.04286 0.04345 0.04779 0.04879 0.05101 Eigenvalues --- 0.05452 0.06099 0.06809 0.06916 0.07260 Eigenvalues --- 0.07678 0.07724 0.09714 0.10181 0.11308 Eigenvalues --- 0.13729 0.14460 0.16351 0.17908 0.18367 Eigenvalues --- 0.20032 0.20217 0.21551 0.22011 0.24130 Eigenvalues --- 0.24318 0.25105 0.25510 0.27642 0.27940 Eigenvalues --- 0.28427 0.28944 0.29032 0.29295 0.29392 Eigenvalues --- 0.29513 0.29577 0.29589 0.29792 0.29930 Eigenvalues --- 0.31570 0.75124 0.75899 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D67 A14 1 0.71423 0.55892 -0.10922 0.09437 -0.08834 D4 D30 D73 A33 D69 1 0.08812 -0.08055 0.08020 -0.07766 -0.07614 RFO step: Lambda0=5.855464673D-02 Lambda=-1.00050227D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03541278 RMS(Int)= 0.00387947 Iteration 2 RMS(Cart)= 0.00606218 RMS(Int)= 0.00037031 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00037026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84122 -0.01870 0.00000 -0.04103 -0.04084 2.80038 R2 2.80412 -0.06821 0.00000 -0.05656 -0.05609 2.74803 R3 2.10518 -0.01341 0.00000 -0.00963 -0.00963 2.09554 R4 2.88122 0.01067 0.00000 -0.00377 -0.00355 2.87767 R5 2.10458 -0.01357 0.00000 -0.01172 -0.01172 2.09286 R6 4.33724 -0.04712 0.00000 0.25056 0.25040 4.58764 R7 2.86146 -0.01827 0.00000 -0.02115 -0.02097 2.84049 R8 2.89232 0.01274 0.00000 0.00777 0.00753 2.89986 R9 2.10577 -0.01361 0.00000 -0.01097 -0.01097 2.09480 R10 3.96256 -0.05508 0.00000 -0.03029 -0.03036 3.93221 R11 2.10401 -0.01331 0.00000 -0.01062 -0.01062 2.09339 R12 2.10269 -0.01375 0.00000 -0.01136 -0.01136 2.09133 R13 2.10997 -0.00973 0.00000 -0.00522 -0.00522 2.10475 R14 2.89318 0.01563 0.00000 0.01347 0.01347 2.90665 R15 2.10458 -0.01304 0.00000 -0.00965 -0.00965 2.09493 R16 2.10693 -0.00985 0.00000 -0.00835 -0.00835 2.09858 R17 2.68397 -0.01555 0.00000 -0.01829 -0.01825 2.66572 R18 2.70017 -0.01481 0.00000 -0.00058 -0.00046 2.69971 R19 2.84744 -0.01086 0.00000 -0.02853 -0.02909 2.81835 R20 2.10125 -0.01253 0.00000 -0.00886 -0.00886 2.09239 R21 2.87058 -0.01704 0.00000 -0.00798 -0.00808 2.86249 R22 2.09653 -0.01320 0.00000 -0.01334 -0.01334 2.08319 R23 2.85390 -0.01641 0.00000 -0.02586 -0.02582 2.82808 R24 2.30574 -0.03750 0.00000 -0.01001 -0.01001 2.29573 R25 2.30570 -0.03737 0.00000 -0.01000 -0.01000 2.29570 A1 1.92963 0.01571 0.00000 0.01025 0.01071 1.94034 A2 1.92926 0.00425 0.00000 0.02262 0.02200 1.95126 A3 1.93819 0.00066 0.00000 0.01649 0.01562 1.95381 A4 1.92280 -0.00955 0.00000 0.02204 0.02040 1.94321 A5 1.95977 0.01603 0.00000 0.04145 0.04044 2.00021 A6 2.26658 -0.03375 0.00000 -0.05749 -0.05728 2.20930 A7 1.93504 0.00097 0.00000 0.01808 0.01695 1.95199 A8 1.56081 0.02544 0.00000 -0.02240 -0.02229 1.53852 A9 1.77478 0.00360 0.00000 -0.00643 -0.00608 1.76871 A10 1.89432 -0.01176 0.00000 -0.00730 -0.00776 1.88656 A11 1.93467 0.01660 0.00000 0.01500 0.01486 1.94954 A12 2.21764 -0.02747 0.00000 -0.01585 -0.01545 2.20220 A13 1.92564 -0.00050 0.00000 0.00848 0.00876 1.93440 A14 1.62332 0.02760 0.00000 0.02161 0.02187 1.64518 A15 1.83738 -0.00221 0.00000 -0.01814 -0.01856 1.81882 A16 1.95284 0.01582 0.00000 0.03344 0.03338 1.98622 A17 1.93710 -0.00125 0.00000 0.01461 0.01311 1.95021 A18 1.92667 0.00663 0.00000 0.01877 0.01748 1.94416 A19 1.91744 0.00205 0.00000 0.00649 0.00621 1.92364 A20 1.89408 0.00020 0.00000 -0.01754 -0.01743 1.87665 A21 1.92393 -0.00490 0.00000 0.00828 0.00845 1.93238 A22 1.87625 -0.00235 0.00000 0.00037 0.00042 1.87667 A23 1.92755 0.00125 0.00000 0.00273 0.00278 1.93033 A24 1.92372 0.00384 0.00000 -0.00088 -0.00111 1.92262 A25 1.91601 -0.00300 0.00000 -0.00023 -0.00049 1.91552 A26 1.91184 0.00025 0.00000 0.00049 0.00072 1.91255 A27 1.91059 0.00089 0.00000 0.00008 0.00000 1.91059 A28 1.92760 0.00151 0.00000 0.00229 0.00239 1.92999 A29 1.92288 0.00254 0.00000 -0.00156 -0.00151 1.92137 A30 1.87445 -0.00215 0.00000 -0.00109 -0.00113 1.87332 A31 1.93023 0.00522 0.00000 -0.00046 -0.00050 1.92973 A32 1.94732 0.00141 0.00000 0.03518 0.03504 1.98237 A33 1.71938 0.00349 0.00000 -0.01529 -0.01549 1.70389 A34 2.06636 -0.00997 0.00000 -0.03382 -0.03384 2.03252 A35 1.94464 0.00061 0.00000 0.00789 0.00791 1.95255 A36 1.84623 0.00289 0.00000 -0.00050 -0.00015 1.84609 A37 1.94045 0.00177 0.00000 0.00799 0.00755 1.94801 A38 1.68841 0.00789 0.00000 -0.03009 -0.03049 1.65792 A39 1.71001 0.00179 0.00000 -0.03129 -0.03099 1.67902 A40 2.27816 -0.01218 0.00000 0.00517 0.00556 2.28372 A41 1.95635 0.00173 0.00000 0.02044 0.01957 1.97592 A42 1.85426 -0.00176 0.00000 0.00839 0.00833 1.86259 A43 1.95725 0.00391 0.00000 0.02560 0.02508 1.98233 A44 1.89807 -0.00445 0.00000 -0.00248 -0.00272 1.89535 A45 2.14284 -0.00540 0.00000 -0.00195 -0.00184 2.14101 A46 2.24227 0.00985 0.00000 0.00443 0.00455 2.24682 A47 1.89598 -0.00190 0.00000 -0.00495 -0.00498 1.89101 A48 2.13695 -0.00646 0.00000 -0.00871 -0.00871 2.12824 A49 2.25024 0.00837 0.00000 0.01365 0.01365 2.26390 D1 -1.00628 -0.00079 0.00000 0.03774 0.03817 -0.96811 D2 3.11088 -0.00650 0.00000 -0.03203 -0.03301 3.07787 D3 0.86175 0.00513 0.00000 -0.00983 -0.00969 0.85205 D4 1.14709 0.01394 0.00000 0.08164 0.08240 1.22948 D5 -1.01894 0.00823 0.00000 0.01186 0.01122 -1.00772 D6 3.01511 0.01985 0.00000 0.03406 0.03453 3.04964 D7 -0.01419 -0.00220 0.00000 -0.01639 -0.01625 -0.03044 D8 2.14652 0.01707 0.00000 0.04330 0.04367 2.19019 D9 -2.16238 -0.01914 0.00000 -0.06405 -0.06424 -2.22662 D10 -0.00167 0.00012 0.00000 -0.00437 -0.00432 -0.00599 D11 3.12242 -0.01126 0.00000 -0.03386 -0.03421 3.08822 D12 -1.11395 -0.01282 0.00000 -0.03993 -0.04032 -1.15428 D13 0.99435 -0.01097 0.00000 -0.04699 -0.04753 0.94681 D14 -0.98052 0.00316 0.00000 0.04828 0.04837 -0.93214 D15 1.06630 0.00160 0.00000 0.04222 0.04226 1.10855 D16 -3.10859 0.00345 0.00000 0.03516 0.03505 -3.07354 D17 0.80492 0.01696 0.00000 0.03401 0.03406 0.83898 D18 2.85174 0.01540 0.00000 0.02794 0.02794 2.87968 D19 -1.32315 0.01725 0.00000 0.02088 0.02074 -1.30242 D20 -0.73924 -0.00082 0.00000 0.01772 0.01724 -0.72201 D21 1.24191 0.00290 0.00000 0.02663 0.02653 1.26845 D22 -2.80108 0.00077 0.00000 0.03364 0.03337 -2.76771 D23 1.28813 -0.00376 0.00000 0.00407 0.00449 1.29262 D24 -3.01390 -0.00004 0.00000 0.01299 0.01379 -3.00011 D25 -0.77371 -0.00217 0.00000 0.01999 0.02062 -0.75309 D26 -3.05413 0.00302 0.00000 0.01725 0.01677 -3.03736 D27 -1.07297 0.00675 0.00000 0.02617 0.02606 -1.04691 D28 1.16722 0.00462 0.00000 0.03317 0.03290 1.20012 D29 1.02883 0.00288 0.00000 -0.01107 -0.01100 1.01783 D30 -1.13773 -0.01179 0.00000 -0.06798 -0.06821 -1.20594 D31 -3.13691 0.00499 0.00000 0.00406 0.00412 -3.13279 D32 0.97972 -0.00969 0.00000 -0.05285 -0.05309 0.92663 D33 -0.87047 -0.00808 0.00000 -0.02485 -0.02491 -0.89538 D34 -3.03702 -0.02276 0.00000 -0.08176 -0.08212 -3.11914 D35 -1.01495 0.00928 0.00000 0.02315 0.02305 -0.99190 D36 -3.13434 0.00915 0.00000 0.02014 0.01994 -3.11441 D37 1.09781 0.01109 0.00000 0.02113 0.02088 1.11870 D38 -3.13794 -0.00336 0.00000 0.00404 0.00420 -3.13373 D39 1.02586 -0.00349 0.00000 0.00104 0.00109 1.02695 D40 -1.02518 -0.00155 0.00000 0.00203 0.00204 -1.02314 D41 1.26891 -0.01207 0.00000 0.01343 0.01369 1.28260 D42 -0.85048 -0.01219 0.00000 0.01042 0.01057 -0.83991 D43 -2.90151 -0.01025 0.00000 0.01141 0.01152 -2.88999 D44 0.91862 0.00035 0.00000 0.02042 0.02012 0.93874 D45 -1.12597 -0.00268 0.00000 0.00636 0.00626 -1.11971 D46 3.06721 -0.00255 0.00000 0.02360 0.02287 3.09008 D47 -1.10626 0.00375 0.00000 0.01814 0.01830 -1.08797 D48 3.13233 0.00071 0.00000 0.00409 0.00444 3.13677 D49 1.04233 0.00085 0.00000 0.02132 0.02105 1.06338 D50 -3.06148 -0.00408 0.00000 0.00544 0.00560 -3.05588 D51 1.17711 -0.00712 0.00000 -0.00862 -0.00826 1.16885 D52 -0.91289 -0.00698 0.00000 0.00862 0.00835 -0.90453 D53 0.02361 0.00103 0.00000 0.02470 0.02441 0.04802 D54 2.13352 0.00037 0.00000 0.02663 0.02652 2.16004 D55 -2.08173 0.00023 0.00000 0.02574 0.02567 -2.05606 D56 -2.09847 0.00088 0.00000 0.00924 0.00899 -2.08949 D57 0.01144 0.00022 0.00000 0.01118 0.01110 0.02254 D58 2.07937 0.00008 0.00000 0.01028 0.01025 2.08962 D59 2.11406 0.00060 0.00000 0.00764 0.00743 2.12149 D60 -2.05921 -0.00006 0.00000 0.00957 0.00954 -2.04967 D61 0.00872 -0.00019 0.00000 0.00868 0.00869 0.01741 D62 0.00011 0.00091 0.00000 0.00011 0.00016 0.00027 D63 -3.13958 0.00182 0.00000 0.00212 0.00225 -3.13733 D64 0.00143 -0.00118 0.00000 0.00175 0.00160 0.00303 D65 3.13870 0.00053 0.00000 -0.00259 -0.00267 3.13603 D66 -0.09709 0.00044 0.00000 -0.00990 -0.01032 -0.10741 D67 -1.86797 -0.00533 0.00000 0.03350 0.03370 -1.83427 D68 2.27172 -0.01005 0.00000 -0.01627 -0.01635 2.25538 D69 1.80589 0.00577 0.00000 -0.00461 -0.00488 1.80102 D70 0.03501 0.00000 0.00000 0.03879 0.03915 0.07416 D71 -2.10848 -0.00471 0.00000 -0.01098 -0.01090 -2.11938 D72 -2.36645 0.01008 0.00000 0.00923 0.00876 -2.35769 D73 2.14585 0.00431 0.00000 0.05263 0.05278 2.19864 D74 0.00236 -0.00041 0.00000 0.00286 0.00274 0.00509 D75 -2.19988 0.00269 0.00000 -0.02413 -0.02395 -2.22382 D76 0.93968 0.00169 0.00000 -0.02630 -0.02621 0.91346 D77 -0.00158 -0.00028 0.00000 -0.00190 -0.00184 -0.00342 D78 3.13797 -0.00128 0.00000 -0.00407 -0.00410 3.13387 D79 2.11197 0.00326 0.00000 0.01186 0.01201 2.12398 D80 -1.03166 0.00226 0.00000 0.00968 0.00974 -1.02192 D81 1.99072 0.00229 0.00000 -0.03519 -0.03542 1.95529 D82 -1.14619 0.00049 0.00000 -0.03041 -0.03064 -1.17682 D83 -0.00237 0.00097 0.00000 -0.00289 -0.00272 -0.00510 D84 -3.13928 -0.00083 0.00000 0.00189 0.00207 -3.13721 D85 -2.14530 -0.00237 0.00000 -0.04943 -0.04946 -2.19476 D86 1.00098 -0.00417 0.00000 -0.04465 -0.04467 0.95631 Item Value Threshold Converged? Maximum Force 0.068206 0.000015 NO RMS Force 0.012957 0.000010 NO Maximum Displacement 0.154009 0.000060 NO RMS Displacement 0.039204 0.000040 NO Predicted change in Energy=-1.401535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281687 1.047306 0.561718 2 6 0 0.192575 0.921579 0.479524 3 6 0 -0.538190 3.410489 0.591910 4 6 0 -1.688434 2.442901 0.601062 5 1 0 -1.788480 0.490738 -0.252582 6 1 0 -2.421559 2.679197 -0.195090 7 6 0 0.748634 1.689935 -0.711834 8 1 0 1.853581 1.629134 -0.724154 9 1 0 0.375042 1.192503 -1.635692 10 6 0 0.287722 3.156959 -0.676317 11 1 0 1.160557 3.840195 -0.694036 12 1 0 -0.328985 3.384750 -1.571324 13 1 0 -0.886801 4.462014 0.631698 14 1 0 0.568984 -0.119528 0.510400 15 8 0 3.424889 3.766233 1.493901 16 6 0 1.110562 3.370572 1.860726 17 6 0 1.821745 2.059716 1.873817 18 1 0 0.570503 3.556360 2.809309 19 1 0 1.630285 1.470627 2.785710 20 6 0 2.178404 4.415900 1.612693 21 8 0 2.054945 5.620599 1.516195 22 6 0 3.271067 2.353916 1.644475 23 8 0 4.215646 1.593333 1.573069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481895 0.000000 3 C 2.477565 2.596405 0.000000 4 C 1.454192 2.422269 1.503120 0.000000 5 H 1.108914 2.155500 3.286538 2.132993 0.000000 6 H 2.129585 3.221493 2.168233 1.107775 2.278913 7 C 2.481353 1.522796 2.513160 2.868790 2.843577 8 H 3.438298 2.169889 3.259726 3.868369 3.844858 9 H 2.755802 2.140288 3.273480 3.290061 2.662010 10 C 2.906270 2.518322 1.534538 2.459017 3.405715 11 H 3.916849 3.291285 2.173487 3.427310 4.484480 12 H 3.304717 3.247340 2.173479 2.730282 3.499216 13 H 3.438177 3.704442 1.108521 2.172641 4.167254 14 H 2.188405 1.107492 3.700472 3.416166 2.551901 15 O 5.514834 4.423672 4.079968 5.356719 6.399866 16 C 3.578805 2.957700 2.080834 3.206509 4.600430 17 C 3.518220 2.427675 3.006188 3.753411 4.474035 18 H 3.844168 3.537344 2.483412 3.349468 4.933357 19 H 3.688485 2.772536 3.643913 4.090464 4.677537 20 C 4.942085 4.175868 3.071275 4.457416 5.884073 21 O 5.741006 5.159836 3.530331 4.994809 6.649508 22 C 4.858720 3.589682 4.090804 5.068853 5.715704 23 O 5.616195 4.222818 5.183019 6.043568 6.371675 6 7 8 9 10 6 H 0.000000 7 C 3.360920 0.000000 8 H 4.433887 1.106687 0.000000 9 H 3.479450 1.113788 1.790984 0.000000 10 C 2.792855 1.538135 2.188253 2.187948 0.000000 11 H 3.798475 2.189433 2.317322 2.917881 1.108588 12 H 2.602055 2.184578 2.926342 2.303421 1.110520 13 H 2.493490 3.487714 4.168121 4.174088 2.189424 14 H 4.156190 2.190956 2.496424 2.522845 3.496107 15 O 6.181852 4.042106 3.457741 5.071490 3.863014 16 C 4.144907 3.094123 3.204105 4.184485 2.675683 17 C 4.761277 2.823809 2.633604 3.893798 3.171806 18 H 4.329926 3.989201 4.224435 5.038260 3.519812 19 H 5.173320 3.613616 3.520530 4.604539 4.078212 20 C 5.238690 3.857273 3.651360 4.918782 3.224776 21 O 5.623116 4.703263 4.581649 5.688981 3.741618 22 C 5.991310 3.515072 2.853941 4.527178 3.864104 23 O 6.953989 4.153346 3.295128 5.020662 4.788867 11 12 13 14 15 11 H 0.000000 12 H 1.787680 0.000000 13 H 2.517122 2.514947 0.000000 14 H 4.180913 4.173714 4.808799 0.000000 15 O 3.149562 4.861348 4.451762 4.921647 0.000000 16 C 2.598048 3.721755 2.586738 3.781201 2.376388 17 C 3.193923 4.272043 3.827548 2.859619 2.372047 18 H 3.564008 4.475318 2.772352 4.335566 3.149900 19 H 4.236051 5.146489 4.463618 2.971866 3.187348 20 C 2.586203 4.181894 3.218690 4.937144 1.410640 21 O 2.975716 4.496100 3.283067 6.014047 2.305627 22 C 3.483090 4.936026 4.770500 3.834750 1.428627 23 O 4.418340 5.809480 5.928784 4.166689 2.313668 16 17 18 19 20 16 C 0.000000 17 C 1.491408 0.000000 18 H 1.107245 2.163492 0.000000 19 H 2.176120 1.102375 2.339653 0.000000 20 C 1.514767 2.397289 2.180836 3.217303 0.000000 21 O 2.464383 3.586386 2.852507 4.360536 1.214847 22 C 2.397527 1.496558 3.177382 2.185128 2.333817 23 O 3.589272 2.457381 4.320744 2.858259 3.481208 21 22 23 21 O 0.000000 22 C 3.488069 0.000000 23 O 4.570638 1.214831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887727 -0.710509 -0.698307 2 6 0 1.658774 -1.358997 -0.183381 3 6 0 1.444893 1.228408 -0.153181 4 6 0 2.773212 0.738612 -0.658194 5 1 0 3.794681 -1.069314 -0.170687 6 1 0 3.612360 1.201267 -0.102364 7 6 0 1.322125 -0.872894 1.219929 8 1 0 0.373239 -1.326445 1.564406 9 1 0 2.129641 -1.227195 1.900305 10 6 0 1.233107 0.662209 1.257271 11 1 0 0.245598 0.986017 1.643201 12 1 0 2.006212 1.072560 1.940774 13 1 0 1.392270 2.335652 -0.145523 14 1 0 1.659410 -2.464641 -0.247335 15 8 0 -2.469695 0.161886 0.276553 16 6 0 -0.426306 0.632820 -0.841482 17 6 0 -0.625656 -0.845106 -0.824399 18 1 0 -0.335053 1.024850 -1.872974 19 1 0 -0.573875 -1.302113 -1.826245 20 6 0 -1.626247 1.218450 -0.126154 21 8 0 -1.881131 2.384240 0.101487 22 6 0 -1.920713 -1.096701 -0.117849 23 8 0 -2.477921 -2.147174 0.130825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055372 0.6717926 0.5231671 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2765484555 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.83D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000102 -0.002208 0.000318 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.521609445 A.U. after 17 cycles NFock= 17 Conv=0.44D-09 -V/T= 2.0107 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 0.006585979 0.093603166 -0.019900818 2 6 0.030471365 -0.035771445 -0.000452567 3 6 0.022726192 0.035484240 0.017322818 4 6 0.053250182 -0.066742436 -0.029680856 5 1 -0.004540389 -0.014692986 0.026951360 6 1 -0.012436549 0.007403368 0.027750915 7 6 0.009237692 -0.001155684 -0.009919104 8 1 -0.010613404 -0.003332098 -0.002967374 9 1 0.002905984 0.003339266 0.006284147 10 6 0.001782993 0.005441774 -0.012508038 11 1 -0.009767028 -0.003666333 -0.002332893 12 1 0.004691092 -0.000372524 0.006237352 13 1 0.008674493 -0.008451721 0.005137187 14 1 0.000634139 0.011373623 0.005441438 15 8 -0.012579115 -0.006773362 0.001563017 16 6 -0.043655095 -0.010415269 0.008860238 17 6 -0.042270602 -0.000954193 0.014381599 18 1 0.004598173 0.003879185 -0.009323106 19 1 0.004451233 -0.001585312 -0.012047892 20 6 -0.010040872 0.015431371 -0.009806356 21 8 0.007855622 -0.026482152 0.001831727 22 6 0.005438012 -0.016745791 -0.016755259 23 8 -0.017400096 0.021185312 0.003932465 ------------------------------------------------------------------- Cartesian Forces: Max 0.093603166 RMS 0.021473248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052460910 RMS 0.010923674 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03505 -0.01056 0.00076 0.00566 0.00619 Eigenvalues --- 0.00956 0.01123 0.01201 0.01555 0.02079 Eigenvalues --- 0.02141 0.02308 0.02547 0.02638 0.03172 Eigenvalues --- 0.03174 0.03329 0.03708 0.03924 0.04050 Eigenvalues --- 0.04276 0.04344 0.04780 0.04873 0.05115 Eigenvalues --- 0.05441 0.06083 0.06797 0.06915 0.07278 Eigenvalues --- 0.07677 0.07710 0.09703 0.10179 0.11301 Eigenvalues --- 0.13707 0.14438 0.16372 0.17881 0.18512 Eigenvalues --- 0.20112 0.20223 0.21540 0.22035 0.24164 Eigenvalues --- 0.24309 0.25103 0.25509 0.27649 0.27941 Eigenvalues --- 0.28427 0.28953 0.29032 0.29294 0.29393 Eigenvalues --- 0.29513 0.29577 0.29590 0.29792 0.29948 Eigenvalues --- 0.31611 0.75124 0.75919 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D4 D67 1 0.72289 0.53843 -0.10905 0.09767 0.09750 D30 A14 D73 D85 R2 1 -0.08559 -0.08507 0.08437 -0.07921 0.07861 RFO step: Lambda0=4.858329894D-02 Lambda=-8.65880747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.03950014 RMS(Int)= 0.00391376 Iteration 2 RMS(Cart)= 0.00605704 RMS(Int)= 0.00041168 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00041164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80038 -0.01378 0.00000 -0.03714 -0.03682 2.76355 R2 2.74803 -0.05246 0.00000 -0.03130 -0.03078 2.71724 R3 2.09554 -0.01034 0.00000 -0.00836 -0.00836 2.08718 R4 2.87767 0.00851 0.00000 -0.00348 -0.00324 2.87442 R5 2.09286 -0.01032 0.00000 -0.00907 -0.00907 2.08379 R6 4.58764 -0.04158 0.00000 0.25018 0.25002 4.83767 R7 2.84049 -0.01431 0.00000 -0.02067 -0.02055 2.81993 R8 2.89986 0.01076 0.00000 0.00751 0.00727 2.90713 R9 2.09480 -0.01056 0.00000 -0.00897 -0.00897 2.08583 R10 3.93221 -0.05240 0.00000 -0.05472 -0.05483 3.87738 R11 2.09339 -0.01013 0.00000 -0.00884 -0.00884 2.08455 R12 2.09133 -0.01038 0.00000 -0.00889 -0.00889 2.08244 R13 2.10475 -0.00768 0.00000 -0.00445 -0.00445 2.10030 R14 2.90665 0.01297 0.00000 0.01137 0.01139 2.91804 R15 2.09493 -0.00991 0.00000 -0.00759 -0.00759 2.08734 R16 2.09858 -0.00771 0.00000 -0.00732 -0.00732 2.09125 R17 2.66572 -0.01209 0.00000 -0.01725 -0.01720 2.64852 R18 2.69971 -0.01125 0.00000 0.00156 0.00172 2.70143 R19 2.81835 -0.00801 0.00000 -0.02656 -0.02720 2.79115 R20 2.09239 -0.00958 0.00000 -0.00698 -0.00698 2.08541 R21 2.86249 -0.01294 0.00000 -0.00452 -0.00464 2.85786 R22 2.08319 -0.00989 0.00000 -0.01067 -0.01067 2.07252 R23 2.82808 -0.01227 0.00000 -0.02259 -0.02254 2.80554 R24 2.29573 -0.02720 0.00000 -0.00684 -0.00684 2.28889 R25 2.29570 -0.02703 0.00000 -0.00677 -0.00677 2.28893 A1 1.94034 0.01334 0.00000 0.00905 0.00952 1.94986 A2 1.95126 0.00372 0.00000 0.02748 0.02666 1.97792 A3 1.95381 0.00099 0.00000 0.01733 0.01622 1.97003 A4 1.94321 -0.00752 0.00000 0.02404 0.02218 1.96539 A5 2.00021 0.01335 0.00000 0.03759 0.03632 2.03653 A6 2.20930 -0.02966 0.00000 -0.06469 -0.06427 2.14503 A7 1.95199 0.00171 0.00000 0.01699 0.01583 1.96782 A8 1.53852 0.02047 0.00000 -0.02378 -0.02362 1.51490 A9 1.76871 0.00327 0.00000 -0.00070 -0.00043 1.76828 A10 1.88656 -0.00915 0.00000 -0.00369 -0.00422 1.88234 A11 1.94954 0.01350 0.00000 0.01170 0.01155 1.96108 A12 2.20220 -0.02328 0.00000 -0.01632 -0.01602 2.18617 A13 1.93440 0.00027 0.00000 0.00829 0.00858 1.94298 A14 1.64518 0.02312 0.00000 0.02414 0.02455 1.66973 A15 1.81882 -0.00240 0.00000 -0.01965 -0.02014 1.79869 A16 1.98622 0.01278 0.00000 0.02943 0.02920 2.01542 A17 1.95021 -0.00079 0.00000 0.01451 0.01291 1.96312 A18 1.94416 0.00581 0.00000 0.02142 0.02012 1.96428 A19 1.92364 0.00159 0.00000 0.00597 0.00565 1.92929 A20 1.87665 0.00023 0.00000 -0.01786 -0.01771 1.85894 A21 1.93238 -0.00391 0.00000 0.01040 0.01056 1.94294 A22 1.87667 -0.00196 0.00000 -0.00049 -0.00044 1.87623 A23 1.93033 0.00113 0.00000 0.00243 0.00249 1.93283 A24 1.92262 0.00299 0.00000 -0.00135 -0.00157 1.92105 A25 1.91552 -0.00155 0.00000 0.00187 0.00158 1.91711 A26 1.91255 0.00006 0.00000 0.00001 0.00027 1.91283 A27 1.91059 0.00038 0.00000 -0.00048 -0.00057 1.91002 A28 1.92999 0.00074 0.00000 0.00105 0.00115 1.93114 A29 1.92137 0.00199 0.00000 -0.00160 -0.00154 1.91983 A30 1.87332 -0.00160 0.00000 -0.00093 -0.00097 1.87235 A31 1.92973 0.00403 0.00000 -0.00188 -0.00192 1.92781 A32 1.98237 0.00180 0.00000 0.03819 0.03793 2.02029 A33 1.70389 0.00320 0.00000 -0.01464 -0.01489 1.68900 A34 2.03252 -0.00973 0.00000 -0.03762 -0.03756 1.99496 A35 1.95255 0.00079 0.00000 0.00914 0.00913 1.96168 A36 1.84609 0.00251 0.00000 -0.00106 -0.00064 1.84545 A37 1.94801 0.00153 0.00000 0.00690 0.00641 1.95442 A38 1.65792 0.00659 0.00000 -0.03100 -0.03145 1.62647 A39 1.67902 0.00119 0.00000 -0.03152 -0.03114 1.64788 A40 2.28372 -0.01078 0.00000 0.00424 0.00468 2.28840 A41 1.97592 0.00245 0.00000 0.02214 0.02122 1.99713 A42 1.86259 -0.00178 0.00000 0.00783 0.00773 1.87032 A43 1.98233 0.00355 0.00000 0.02505 0.02444 2.00677 A44 1.89535 -0.00352 0.00000 -0.00114 -0.00142 1.89393 A45 2.14101 -0.00411 0.00000 -0.00064 -0.00050 2.14051 A46 2.24682 0.00762 0.00000 0.00177 0.00191 2.24873 A47 1.89101 -0.00124 0.00000 -0.00376 -0.00378 1.88723 A48 2.12824 -0.00531 0.00000 -0.00846 -0.00846 2.11978 A49 2.26390 0.00656 0.00000 0.01219 0.01220 2.27610 D1 -0.96811 0.00066 0.00000 0.04418 0.04463 -0.92348 D2 3.07787 -0.00648 0.00000 -0.03312 -0.03414 3.04373 D3 0.85205 0.00482 0.00000 -0.00611 -0.00610 0.84596 D4 1.22948 0.01516 0.00000 0.09521 0.09607 1.32555 D5 -1.00772 0.00801 0.00000 0.01790 0.01730 -0.99042 D6 3.04964 0.01931 0.00000 0.04491 0.04535 3.09499 D7 -0.03044 -0.00223 0.00000 -0.01734 -0.01721 -0.04765 D8 2.19019 0.01578 0.00000 0.04918 0.04947 2.23965 D9 -2.22662 -0.01827 0.00000 -0.07407 -0.07422 -2.30084 D10 -0.00599 -0.00026 0.00000 -0.00754 -0.00755 -0.01354 D11 3.08822 -0.01021 0.00000 -0.03754 -0.03787 3.05035 D12 -1.15428 -0.01156 0.00000 -0.04513 -0.04550 -1.19978 D13 0.94681 -0.01007 0.00000 -0.05180 -0.05234 0.89448 D14 -0.93214 0.00312 0.00000 0.04837 0.04844 -0.88371 D15 1.10855 0.00177 0.00000 0.04077 0.04081 1.14936 D16 -3.07354 0.00326 0.00000 0.03411 0.03397 -3.03957 D17 0.83898 0.01496 0.00000 0.03887 0.03888 0.87787 D18 2.87968 0.01361 0.00000 0.03127 0.03125 2.91093 D19 -1.30242 0.01510 0.00000 0.02461 0.02442 -1.27800 D20 -0.72201 -0.00112 0.00000 0.01145 0.01086 -0.71115 D21 1.26845 0.00259 0.00000 0.02451 0.02433 1.29278 D22 -2.76771 0.00057 0.00000 0.02948 0.02916 -2.73856 D23 1.29262 -0.00368 0.00000 0.00264 0.00310 1.29572 D24 -3.00011 0.00003 0.00000 0.01571 0.01658 -2.98353 D25 -0.75309 -0.00199 0.00000 0.02068 0.02140 -0.73168 D26 -3.03736 0.00238 0.00000 0.01513 0.01456 -3.02280 D27 -1.04691 0.00608 0.00000 0.02819 0.02804 -1.01886 D28 1.20012 0.00407 0.00000 0.03317 0.03286 1.23298 D29 1.01783 0.00154 0.00000 -0.01411 -0.01406 1.00377 D30 -1.20594 -0.01296 0.00000 -0.07679 -0.07705 -1.28299 D31 -3.13279 0.00429 0.00000 0.00121 0.00126 -3.13153 D32 0.92663 -0.01021 0.00000 -0.06147 -0.06173 0.86490 D33 -0.89538 -0.00805 0.00000 -0.03421 -0.03429 -0.92966 D34 -3.11914 -0.02255 0.00000 -0.09689 -0.09727 3.06677 D35 -0.99190 0.00781 0.00000 0.02152 0.02142 -0.97048 D36 -3.11441 0.00786 0.00000 0.01902 0.01880 -3.09560 D37 1.11870 0.00954 0.00000 0.02041 0.02015 1.13885 D38 -3.13373 -0.00308 0.00000 0.00417 0.00435 -3.12938 D39 1.02695 -0.00304 0.00000 0.00167 0.00174 1.02868 D40 -1.02314 -0.00136 0.00000 0.00306 0.00308 -1.02005 D41 1.28260 -0.01025 0.00000 0.01377 0.01404 1.29664 D42 -0.83991 -0.01020 0.00000 0.01128 0.01143 -0.82848 D43 -2.88999 -0.00852 0.00000 0.01267 0.01277 -2.87722 D44 0.93874 0.00120 0.00000 0.02996 0.02963 0.96837 D45 -1.11971 -0.00222 0.00000 0.01304 0.01288 -1.10683 D46 3.09008 -0.00195 0.00000 0.03022 0.02937 3.11945 D47 -1.08797 0.00384 0.00000 0.02148 0.02168 -1.06629 D48 3.13677 0.00042 0.00000 0.00456 0.00493 -3.14149 D49 1.06338 0.00069 0.00000 0.02173 0.02141 1.08479 D50 -3.05588 -0.00307 0.00000 0.00908 0.00928 -3.04659 D51 1.16885 -0.00648 0.00000 -0.00784 -0.00746 1.16139 D52 -0.90453 -0.00622 0.00000 0.00933 0.00902 -0.89551 D53 0.04802 0.00092 0.00000 0.02608 0.02574 0.07375 D54 2.16004 0.00045 0.00000 0.02799 0.02786 2.18790 D55 -2.05606 0.00018 0.00000 0.02649 0.02641 -2.02965 D56 -2.08949 0.00081 0.00000 0.00968 0.00939 -2.08010 D57 0.02254 0.00034 0.00000 0.01160 0.01151 0.03405 D58 2.08962 0.00006 0.00000 0.01010 0.01006 2.09968 D59 2.12149 0.00065 0.00000 0.00961 0.00937 2.13086 D60 -2.04967 0.00018 0.00000 0.01152 0.01149 -2.03818 D61 0.01741 -0.00010 0.00000 0.01003 0.01004 0.02745 D62 0.00027 0.00082 0.00000 0.00025 0.00030 0.00057 D63 -3.13733 0.00173 0.00000 0.00261 0.00274 -3.13459 D64 0.00303 -0.00109 0.00000 0.00202 0.00186 0.00488 D65 3.13603 0.00034 0.00000 -0.00159 -0.00171 3.13432 D66 -0.10741 -0.00032 0.00000 -0.01119 -0.01171 -0.11912 D67 -1.83427 -0.00497 0.00000 0.03389 0.03411 -1.80016 D68 2.25538 -0.00986 0.00000 -0.01905 -0.01916 2.23622 D69 1.80102 0.00515 0.00000 -0.00166 -0.00198 1.79903 D70 0.07416 0.00051 0.00000 0.04342 0.04383 0.11799 D71 -2.11938 -0.00438 0.00000 -0.00951 -0.00943 -2.12881 D72 -2.35769 0.00911 0.00000 0.01141 0.01085 -2.34684 D73 2.19864 0.00446 0.00000 0.05649 0.05667 2.25531 D74 0.00509 -0.00042 0.00000 0.00355 0.00341 0.00850 D75 -2.22382 0.00241 0.00000 -0.02496 -0.02475 -2.24857 D76 0.91346 0.00138 0.00000 -0.02751 -0.02740 0.88606 D77 -0.00342 -0.00021 0.00000 -0.00240 -0.00233 -0.00575 D78 3.13387 -0.00124 0.00000 -0.00496 -0.00498 3.12888 D79 2.12398 0.00325 0.00000 0.01208 0.01221 2.13619 D80 -1.02192 0.00223 0.00000 0.00953 0.00956 -1.01236 D81 1.95529 0.00152 0.00000 -0.03842 -0.03870 1.91659 D82 -1.17682 0.00003 0.00000 -0.03428 -0.03456 -1.21138 D83 -0.00510 0.00093 0.00000 -0.00351 -0.00332 -0.00841 D84 -3.13721 -0.00056 0.00000 0.00063 0.00083 -3.13639 D85 -2.19476 -0.00330 0.00000 -0.05486 -0.05490 -2.24966 D86 0.95631 -0.00479 0.00000 -0.05073 -0.05076 0.90555 Item Value Threshold Converged? Maximum Force 0.052461 0.000015 NO RMS Force 0.010924 0.000010 NO Maximum Displacement 0.159869 0.000060 NO RMS Displacement 0.042881 0.000040 NO Predicted change in Energy=-1.426945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288932 1.059940 0.547221 2 6 0 0.155479 0.874216 0.413728 3 6 0 -0.496386 3.407263 0.593039 4 6 0 -1.642839 2.452197 0.609964 5 1 0 -1.873079 0.501990 -0.206014 6 1 0 -2.427962 2.720958 -0.116791 7 6 0 0.741952 1.664550 -0.746058 8 1 0 1.840201 1.574844 -0.758926 9 1 0 0.357198 1.193107 -1.676106 10 6 0 0.314992 3.147370 -0.687877 11 1 0 1.199718 3.808425 -0.706526 12 1 0 -0.301705 3.398592 -1.571751 13 1 0 -0.825217 4.459188 0.653384 14 1 0 0.527174 -0.163165 0.453978 15 8 0 3.404947 3.811381 1.512985 16 6 0 1.111463 3.350423 1.866445 17 6 0 1.855516 2.075066 1.904145 18 1 0 0.547371 3.535760 2.796646 19 1 0 1.648531 1.455090 2.784826 20 6 0 2.147145 4.422062 1.609466 21 8 0 1.990050 5.616973 1.488720 22 6 0 3.288399 2.397270 1.686987 23 8 0 4.256987 1.671931 1.633692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462408 0.000000 3 C 2.477934 2.621719 0.000000 4 C 1.437903 2.400517 1.492245 0.000000 5 H 1.104490 2.153527 3.312761 2.126532 0.000000 6 H 2.120680 3.219639 2.169300 1.103098 2.289034 7 C 2.482461 1.521079 2.522640 2.854192 2.912315 8 H 3.429668 2.168936 3.262700 3.843849 3.904507 9 H 2.769596 2.123626 3.283309 3.288096 2.759157 10 C 2.907818 2.531048 1.538384 2.449645 3.466682 11 H 3.914004 3.309832 2.174067 3.413595 4.541487 12 H 3.306653 3.244013 2.173544 2.730236 3.567178 13 H 3.432373 3.724409 1.103774 2.167580 4.182821 14 H 2.191557 1.102695 3.716850 3.401971 2.576671 15 O 5.525905 4.516010 4.028648 5.304995 6.462552 16 C 3.570513 3.025871 2.051821 3.157805 4.616941 17 C 3.572013 2.559982 3.004196 3.749083 4.563963 18 H 3.815967 3.593841 2.441684 3.279132 4.906964 19 H 3.713720 2.861595 3.635324 4.069074 4.717548 20 C 4.923297 4.240723 3.008520 4.386725 5.901282 21 O 5.692513 5.197596 3.444913 4.897541 6.630154 22 C 4.903007 3.708918 4.067112 5.047782 5.815186 23 O 5.684380 4.352819 5.166129 6.038608 6.506227 6 7 8 9 10 6 H 0.000000 7 C 3.400048 0.000000 8 H 4.465773 1.101982 0.000000 9 H 3.538772 1.111433 1.785004 0.000000 10 C 2.834037 1.544161 2.191836 2.190324 0.000000 11 H 3.832810 2.192559 2.324188 2.913729 1.104573 12 H 2.664032 2.185839 2.928226 2.304172 1.106644 13 H 2.486645 3.496349 4.173549 4.182334 2.195433 14 H 4.168546 2.196989 2.493161 2.530934 3.508346 15 O 6.153699 4.099232 3.551353 5.129760 3.851301 16 C 4.105725 3.131115 3.252124 4.215756 2.683311 17 C 4.780120 2.903812 2.709687 3.980076 3.200254 18 H 4.243185 4.011239 4.261301 5.052692 3.513794 19 H 5.161357 3.651425 3.550952 4.651462 4.086784 20 C 5.177386 3.889336 3.716200 4.942170 3.203031 21 O 5.521178 4.708889 4.627437 5.679166 3.693553 22 C 6.002930 3.597357 2.959079 4.620860 3.878631 23 O 6.989506 4.244849 3.402191 5.137353 4.806862 11 12 13 14 15 11 H 0.000000 12 H 1.780688 0.000000 13 H 2.524521 2.519951 0.000000 14 H 4.191970 4.180519 4.820256 0.000000 15 O 3.128781 4.839965 4.364957 5.019968 0.000000 16 C 2.614906 3.717601 2.540001 3.831678 2.365900 17 C 3.201594 4.299672 3.799312 2.979455 2.359773 18 H 3.573809 4.452262 2.707450 4.378418 3.144756 19 H 4.234284 5.153677 4.437012 3.051072 3.202293 20 C 2.576429 4.143006 3.122564 4.998376 1.401537 21 O 2.952046 4.420389 3.156578 6.051504 2.294054 22 C 3.476039 4.950845 4.716108 3.962385 1.429535 23 O 4.403194 5.834201 5.878656 4.320973 2.306033 16 17 18 19 20 16 C 0.000000 17 C 1.477015 0.000000 18 H 1.103550 2.154397 0.000000 19 H 2.173512 1.096728 2.354120 0.000000 20 C 1.512312 2.383333 2.180414 3.230018 0.000000 21 O 2.460049 3.568723 2.850165 4.372391 1.211227 22 C 2.383224 1.484630 3.168712 2.186806 2.325565 23 O 3.572931 2.450046 4.311330 2.859401 3.466301 21 22 23 21 O 0.000000 22 C 3.477285 0.000000 23 O 4.552294 1.211247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899578 -0.677670 -0.708990 2 6 0 1.745445 -1.382641 -0.152546 3 6 0 1.400486 1.216282 -0.155977 4 6 0 2.718646 0.748421 -0.675933 5 1 0 3.861180 -0.998717 -0.270641 6 1 0 3.568553 1.270585 -0.204948 7 6 0 1.371438 -0.887268 1.236125 8 1 0 0.445624 -1.373478 1.583733 9 1 0 2.191269 -1.204710 1.916118 10 6 0 1.225510 0.649738 1.263543 11 1 0 0.235797 0.939998 1.658888 12 1 0 1.988870 1.090496 1.932629 13 1 0 1.312994 2.316562 -0.162629 14 1 0 1.755436 -2.482948 -0.224392 15 8 0 -2.468655 0.182109 0.280188 16 6 0 -0.431107 0.601436 -0.846775 17 6 0 -0.665791 -0.856750 -0.832907 18 1 0 -0.324875 1.000489 -1.870149 19 1 0 -0.583569 -1.338715 -1.814621 20 6 0 -1.607818 1.213183 -0.119999 21 8 0 -1.830406 2.379649 0.118502 22 6 0 -1.951570 -1.086824 -0.127243 23 8 0 -2.535960 -2.117633 0.123839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3092255 0.6667852 0.5223767 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4340326106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.80D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000176 -0.001985 0.000267 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.535714825 A.U. after 17 cycles NFock= 17 Conv=0.58D-09 -V/T= 2.0104 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 0.008532751 0.080817290 -0.019464434 2 6 0.024424617 -0.030933343 -0.002119388 3 6 0.025774075 0.029266989 0.017131600 4 6 0.042125723 -0.055449920 -0.030060602 5 1 -0.004400166 -0.015251674 0.026188411 6 1 -0.011865568 0.007883069 0.027156375 7 6 0.008217302 0.001408961 -0.005382659 8 1 -0.007840915 -0.002739507 -0.002540091 9 1 0.002510595 0.002688257 0.004712910 10 6 0.001799912 0.002007506 -0.008656887 11 1 -0.007283719 -0.002533633 -0.002030802 12 1 0.003463671 -0.000277670 0.004857552 13 1 0.006549033 -0.006512032 0.003379291 14 1 0.000375227 0.008477090 0.004579015 15 8 -0.009357543 -0.005324566 0.000306703 16 6 -0.044055752 -0.007945729 0.006058049 17 6 -0.035756929 -0.000658018 0.012482582 18 1 0.003682613 0.003883985 -0.006981359 19 1 0.003851916 -0.003448147 -0.010472099 20 6 -0.007875125 0.010483505 -0.008798542 21 8 0.006285665 -0.018619903 0.001718933 22 6 0.003390566 -0.012297089 -0.015800015 23 8 -0.012547948 0.015074577 0.003735457 ------------------------------------------------------------------- Cartesian Forces: Max 0.080817290 RMS 0.018580872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048897289 RMS 0.009277674 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03553 -0.00777 0.00076 0.00569 0.00619 Eigenvalues --- 0.00947 0.01089 0.01188 0.01553 0.02079 Eigenvalues --- 0.02149 0.02304 0.02543 0.02633 0.03164 Eigenvalues --- 0.03172 0.03321 0.03702 0.03929 0.04048 Eigenvalues --- 0.04267 0.04340 0.04773 0.04861 0.05120 Eigenvalues --- 0.05422 0.06053 0.06772 0.06913 0.07275 Eigenvalues --- 0.07671 0.07675 0.09688 0.10174 0.11292 Eigenvalues --- 0.13670 0.14398 0.16336 0.17838 0.18502 Eigenvalues --- 0.20108 0.20213 0.21522 0.22035 0.24144 Eigenvalues --- 0.24301 0.25099 0.25513 0.27642 0.27935 Eigenvalues --- 0.28427 0.28957 0.29031 0.29293 0.29389 Eigenvalues --- 0.29514 0.29576 0.29590 0.29790 0.29957 Eigenvalues --- 0.31602 0.75124 0.75922 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D4 D67 1 0.70726 0.55859 -0.10564 0.10498 0.09828 D30 A14 D73 R2 A33 1 -0.09098 -0.08846 0.08346 0.07943 -0.07925 RFO step: Lambda0=4.024017781D-02 Lambda=-7.61913216D-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)= 0.04137400 RMS(Int)= 0.00415875 Iteration 2 RMS(Cart)= 0.00642304 RMS(Int)= 0.00042545 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00042540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76355 -0.00982 0.00000 -0.03267 -0.03228 2.73127 R2 2.71724 -0.04113 0.00000 -0.02039 -0.01983 2.69741 R3 2.08718 -0.00783 0.00000 -0.00695 -0.00695 2.08024 R4 2.87442 0.00658 0.00000 -0.00326 -0.00302 2.87141 R5 2.08379 -0.00768 0.00000 -0.00671 -0.00671 2.07708 R6 4.83767 -0.03611 0.00000 0.25313 0.25292 5.09059 R7 2.81993 -0.01102 0.00000 -0.01938 -0.01927 2.80067 R8 2.90713 0.00876 0.00000 0.00596 0.00571 2.91284 R9 2.08583 -0.00797 0.00000 -0.00691 -0.00691 2.07892 R10 3.87738 -0.04890 0.00000 -0.06022 -0.06030 3.81708 R11 2.08455 -0.00753 0.00000 -0.00686 -0.00686 2.07769 R12 2.08244 -0.00756 0.00000 -0.00661 -0.00661 2.07583 R13 2.10030 -0.00595 0.00000 -0.00358 -0.00358 2.09673 R14 2.91804 0.01012 0.00000 0.00854 0.00855 2.92659 R15 2.08734 -0.00732 0.00000 -0.00571 -0.00571 2.08163 R16 2.09125 -0.00587 0.00000 -0.00592 -0.00592 2.08533 R17 2.64852 -0.00913 0.00000 -0.01528 -0.01521 2.63331 R18 2.70143 -0.00826 0.00000 0.00346 0.00362 2.70505 R19 2.79115 -0.00561 0.00000 -0.02334 -0.02403 2.76712 R20 2.08541 -0.00711 0.00000 -0.00517 -0.00517 2.08024 R21 2.85786 -0.00956 0.00000 -0.00150 -0.00161 2.85625 R22 2.07252 -0.00719 0.00000 -0.00806 -0.00806 2.06445 R23 2.80554 -0.00889 0.00000 -0.01930 -0.01927 2.78628 R24 2.28889 -0.01936 0.00000 -0.00437 -0.00437 2.28452 R25 2.28893 -0.01923 0.00000 -0.00433 -0.00433 2.28459 A1 1.94986 0.01135 0.00000 0.00994 0.01030 1.96016 A2 1.97792 0.00322 0.00000 0.02947 0.02850 2.00641 A3 1.97003 0.00099 0.00000 0.01706 0.01569 1.98572 A4 1.96539 -0.00560 0.00000 0.02473 0.02272 1.98811 A5 2.03653 0.01070 0.00000 0.03184 0.03054 2.06707 A6 2.14503 -0.02580 0.00000 -0.06702 -0.06646 2.07857 A7 1.96782 0.00195 0.00000 0.01467 0.01359 1.98141 A8 1.51490 0.01614 0.00000 -0.02672 -0.02646 1.48844 A9 1.76828 0.00306 0.00000 0.00517 0.00534 1.77362 A10 1.88234 -0.00671 0.00000 0.00013 -0.00048 1.88186 A11 1.96108 0.01070 0.00000 0.00839 0.00826 1.96934 A12 2.18617 -0.01958 0.00000 -0.01536 -0.01512 2.17106 A13 1.94298 0.00066 0.00000 0.00736 0.00765 1.95063 A14 1.66973 0.01919 0.00000 0.02322 0.02371 1.69345 A15 1.79869 -0.00249 0.00000 -0.01969 -0.02021 1.77848 A16 2.01542 0.01004 0.00000 0.02572 0.02543 2.04084 A17 1.96312 -0.00047 0.00000 0.01430 0.01270 1.97582 A18 1.96428 0.00507 0.00000 0.02130 0.01997 1.98425 A19 1.92929 0.00127 0.00000 0.00569 0.00538 1.93467 A20 1.85894 0.00036 0.00000 -0.01699 -0.01685 1.84209 A21 1.94294 -0.00325 0.00000 0.01108 0.01121 1.95415 A22 1.87623 -0.00168 0.00000 -0.00147 -0.00143 1.87479 A23 1.93283 0.00115 0.00000 0.00282 0.00286 1.93568 A24 1.92105 0.00220 0.00000 -0.00235 -0.00254 1.91851 A25 1.91711 -0.00057 0.00000 0.00338 0.00307 1.92018 A26 1.91283 -0.00005 0.00000 0.00015 0.00040 1.91323 A27 1.91002 0.00002 0.00000 -0.00170 -0.00177 1.90825 A28 1.93114 0.00025 0.00000 0.00052 0.00064 1.93178 A29 1.91983 0.00151 0.00000 -0.00186 -0.00180 1.91802 A30 1.87235 -0.00116 0.00000 -0.00062 -0.00067 1.87169 A31 1.92781 0.00307 0.00000 -0.00273 -0.00276 1.92505 A32 2.02029 0.00179 0.00000 0.03736 0.03702 2.05732 A33 1.68900 0.00296 0.00000 -0.01315 -0.01340 1.67559 A34 1.99496 -0.00904 0.00000 -0.03600 -0.03583 1.95913 A35 1.96168 0.00089 0.00000 0.00865 0.00862 1.97029 A36 1.84545 0.00213 0.00000 -0.00183 -0.00145 1.84400 A37 1.95442 0.00124 0.00000 0.00506 0.00464 1.95907 A38 1.62647 0.00530 0.00000 -0.03190 -0.03235 1.59412 A39 1.64788 0.00070 0.00000 -0.03190 -0.03144 1.61643 A40 2.28840 -0.00933 0.00000 0.00590 0.00630 2.29470 A41 1.99713 0.00292 0.00000 0.02176 0.02073 2.01787 A42 1.87032 -0.00171 0.00000 0.00755 0.00752 1.87784 A43 2.00677 0.00309 0.00000 0.02323 0.02260 2.02937 A44 1.89393 -0.00273 0.00000 -0.00001 -0.00028 1.89365 A45 2.14051 -0.00299 0.00000 0.00040 0.00053 2.14103 A46 2.24873 0.00571 0.00000 -0.00041 -0.00027 2.24845 A47 1.88723 -0.00076 0.00000 -0.00301 -0.00307 1.88416 A48 2.11978 -0.00424 0.00000 -0.00775 -0.00772 2.11206 A49 2.27610 0.00501 0.00000 0.01073 0.01076 2.28685 D1 -0.92348 0.00185 0.00000 0.04985 0.05030 -0.87318 D2 3.04373 -0.00615 0.00000 -0.03169 -0.03257 3.01116 D3 0.84596 0.00458 0.00000 -0.00406 -0.00412 0.84183 D4 1.32555 0.01592 0.00000 0.10752 0.10843 1.43398 D5 -0.99042 0.00791 0.00000 0.02598 0.02555 -0.96486 D6 3.09499 0.01864 0.00000 0.05361 0.05400 -3.13420 D7 -0.04765 -0.00218 0.00000 -0.01767 -0.01751 -0.06517 D8 2.23965 0.01447 0.00000 0.05259 0.05281 2.29247 D9 -2.30084 -0.01733 0.00000 -0.08163 -0.08171 -2.38256 D10 -0.01354 -0.00067 0.00000 -0.01138 -0.01139 -0.02492 D11 3.05035 -0.00921 0.00000 -0.04138 -0.04167 3.00867 D12 -1.19978 -0.01035 0.00000 -0.04980 -0.05013 -1.24990 D13 0.89448 -0.00929 0.00000 -0.05693 -0.05742 0.83706 D14 -0.88371 0.00290 0.00000 0.04492 0.04498 -0.83873 D15 1.14936 0.00177 0.00000 0.03649 0.03652 1.18588 D16 -3.03957 0.00282 0.00000 0.02936 0.02923 -3.01034 D17 0.87787 0.01298 0.00000 0.03976 0.03977 0.91764 D18 2.91093 0.01185 0.00000 0.03133 0.03131 2.94225 D19 -1.27800 0.01290 0.00000 0.02420 0.02402 -1.25397 D20 -0.71115 -0.00142 0.00000 0.00816 0.00749 -0.70366 D21 1.29278 0.00218 0.00000 0.02345 0.02323 1.31601 D22 -2.73856 0.00028 0.00000 0.02646 0.02609 -2.71247 D23 1.29572 -0.00331 0.00000 0.00376 0.00427 1.30000 D24 -2.98353 0.00029 0.00000 0.01906 0.02002 -2.96351 D25 -0.73168 -0.00161 0.00000 0.02207 0.02287 -0.70881 D26 -3.02280 0.00187 0.00000 0.01368 0.01314 -3.00965 D27 -1.01886 0.00547 0.00000 0.02897 0.02889 -0.98998 D28 1.23298 0.00357 0.00000 0.03198 0.03174 1.26473 D29 1.00377 0.00040 0.00000 -0.01750 -0.01748 0.98629 D30 -1.28299 -0.01363 0.00000 -0.08446 -0.08469 -1.36768 D31 -3.13153 0.00350 0.00000 -0.00264 -0.00265 -3.13418 D32 0.86490 -0.01053 0.00000 -0.06961 -0.06986 0.79503 D33 -0.92966 -0.00799 0.00000 -0.03999 -0.04011 -0.96977 D34 3.06677 -0.02202 0.00000 -0.10696 -0.10733 2.95944 D35 -0.97048 0.00660 0.00000 0.02168 0.02158 -0.94890 D36 -3.09560 0.00670 0.00000 0.01877 0.01855 -3.07705 D37 1.13885 0.00812 0.00000 0.02043 0.02016 1.15901 D38 -3.12938 -0.00264 0.00000 0.00631 0.00650 -3.12288 D39 1.02868 -0.00255 0.00000 0.00340 0.00346 1.03215 D40 -1.02005 -0.00113 0.00000 0.00506 0.00507 -1.01498 D41 1.29664 -0.00843 0.00000 0.01615 0.01645 1.31309 D42 -0.82848 -0.00833 0.00000 0.01324 0.01341 -0.81507 D43 -2.87722 -0.00691 0.00000 0.01490 0.01502 -2.86219 D44 0.96837 0.00194 0.00000 0.03562 0.03528 1.00365 D45 -1.10683 -0.00166 0.00000 0.01850 0.01831 -1.08853 D46 3.11945 -0.00142 0.00000 0.03361 0.03279 -3.13094 D47 -1.06629 0.00371 0.00000 0.02308 0.02329 -1.04300 D48 -3.14149 0.00011 0.00000 0.00597 0.00631 -3.13517 D49 1.08479 0.00034 0.00000 0.02107 0.02080 1.10559 D50 -3.04659 -0.00214 0.00000 0.01262 0.01280 -3.03379 D51 1.16139 -0.00574 0.00000 -0.00450 -0.00417 1.15722 D52 -0.89551 -0.00551 0.00000 0.01061 0.01031 -0.88520 D53 0.07375 0.00083 0.00000 0.02613 0.02580 0.09956 D54 2.18790 0.00055 0.00000 0.02887 0.02875 2.21666 D55 -2.02965 0.00021 0.00000 0.02727 0.02720 -2.00246 D56 -2.08010 0.00069 0.00000 0.00889 0.00861 -2.07149 D57 0.03405 0.00041 0.00000 0.01164 0.01156 0.04561 D58 2.09968 0.00007 0.00000 0.01003 0.01000 2.10968 D59 2.13086 0.00066 0.00000 0.01044 0.01021 2.14106 D60 -2.03818 0.00038 0.00000 0.01318 0.01316 -2.02503 D61 0.02745 0.00004 0.00000 0.01158 0.01160 0.03905 D62 0.00057 0.00069 0.00000 0.00065 0.00070 0.00127 D63 -3.13459 0.00164 0.00000 0.00369 0.00381 -3.13078 D64 0.00488 -0.00097 0.00000 0.00148 0.00133 0.00622 D65 3.13432 0.00025 0.00000 -0.00063 -0.00076 3.13356 D66 -0.11912 -0.00092 0.00000 -0.01255 -0.01304 -0.13216 D67 -1.80016 -0.00446 0.00000 0.03511 0.03538 -1.76479 D68 2.23622 -0.00938 0.00000 -0.01873 -0.01882 2.21740 D69 1.79903 0.00453 0.00000 -0.00060 -0.00094 1.79810 D70 0.11799 0.00099 0.00000 0.04706 0.04748 0.16547 D71 -2.12881 -0.00394 0.00000 -0.00679 -0.00672 -2.13553 D72 -2.34684 0.00802 0.00000 0.00957 0.00903 -2.33781 D73 2.25531 0.00447 0.00000 0.05723 0.05744 2.31275 D74 0.00850 -0.00045 0.00000 0.00339 0.00325 0.01175 D75 -2.24857 0.00232 0.00000 -0.02417 -0.02397 -2.27254 D76 0.88606 0.00125 0.00000 -0.02745 -0.02733 0.85873 D77 -0.00575 -0.00012 0.00000 -0.00253 -0.00245 -0.00821 D78 3.12888 -0.00120 0.00000 -0.00580 -0.00582 3.12307 D79 2.13619 0.00312 0.00000 0.00992 0.01001 2.14619 D80 -1.01236 0.00205 0.00000 0.00664 0.00664 -1.00572 D81 1.91659 0.00086 0.00000 -0.03853 -0.03884 1.87775 D82 -1.21138 -0.00042 0.00000 -0.03597 -0.03627 -1.24765 D83 -0.00841 0.00089 0.00000 -0.00310 -0.00292 -0.01134 D84 -3.13639 -0.00039 0.00000 -0.00054 -0.00035 -3.13674 D85 -2.24966 -0.00395 0.00000 -0.05637 -0.05638 -2.30605 D86 0.90555 -0.00523 0.00000 -0.05382 -0.05381 0.85174 Item Value Threshold Converged? Maximum Force 0.048897 0.000015 NO RMS Force 0.009278 0.000010 NO Maximum Displacement 0.167246 0.000060 NO RMS Displacement 0.044774 0.000040 NO Predicted change in Energy=-1.381848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295481 1.070114 0.532534 2 6 0 0.116751 0.827290 0.343854 3 6 0 -0.453351 3.401944 0.593184 4 6 0 -1.599011 2.462143 0.619813 5 1 0 -1.957560 0.513394 -0.148278 6 1 0 -2.433931 2.764969 -0.028288 7 6 0 0.736479 1.639739 -0.780731 8 1 0 1.828370 1.520270 -0.793552 9 1 0 0.342916 1.197253 -1.719023 10 6 0 0.345178 3.135898 -0.698135 11 1 0 1.242665 3.774340 -0.716191 12 1 0 -0.270136 3.411889 -1.571609 13 1 0 -0.762831 4.454700 0.671795 14 1 0 0.480087 -0.209119 0.388149 15 8 0 3.384585 3.857929 1.533001 16 6 0 1.110414 3.331095 1.869768 17 6 0 1.886915 2.091252 1.933068 18 1 0 0.522676 3.515264 2.782150 19 1 0 1.666920 1.438981 2.781370 20 6 0 2.115374 4.428625 1.605201 21 8 0 1.923207 5.613215 1.459263 22 6 0 3.304476 2.442383 1.730134 23 8 0 4.296291 1.751860 1.697703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445324 0.000000 3 C 2.479978 2.648778 0.000000 4 C 1.427407 2.385945 1.482050 0.000000 5 H 1.100814 2.154875 3.340080 2.125122 0.000000 6 H 2.117339 3.224758 2.171328 1.099468 2.304542 7 C 2.485558 1.519483 2.531542 2.844712 2.987724 8 H 3.423388 2.168768 3.266494 3.825136 3.970320 9 H 2.787475 2.107957 3.292568 3.292595 2.868290 10 C 2.910974 2.543146 1.541407 2.443523 3.533054 11 H 3.913353 3.328135 2.174767 3.403217 4.604099 12 H 3.310991 3.240190 2.172555 2.733177 3.643425 13 H 3.429072 3.746907 1.100115 2.161523 4.199261 14 H 2.193154 1.099145 3.735388 3.392928 2.598442 15 O 5.538579 4.612763 3.977553 5.255317 6.523122 16 C 3.562100 3.095936 2.019913 3.107804 4.628651 17 C 3.623791 2.693823 2.998341 3.743511 4.647755 18 H 3.787508 3.651749 2.399383 3.207229 4.873418 19 H 3.737532 2.952741 3.624491 4.047900 4.751464 20 C 4.905521 4.307564 2.945606 4.316792 5.915447 21 O 5.644337 5.235695 3.359738 4.799994 6.607020 22 C 4.947420 3.833001 4.041618 5.027662 5.910876 23 O 5.752418 4.489577 5.147994 6.034976 6.637176 6 7 8 9 10 6 H 0.000000 7 C 3.447291 0.000000 8 H 4.505787 1.098482 0.000000 9 H 3.609321 1.109540 1.779722 0.000000 10 C 2.882661 1.548687 2.195272 2.191019 0.000000 11 H 3.874196 2.194746 2.330207 2.908023 1.101552 12 H 2.735389 2.186156 2.930413 2.302645 1.103511 13 H 2.477476 3.504535 4.180005 4.189230 2.200825 14 H 4.184510 2.202339 2.490998 2.537099 3.519568 15 O 6.122689 4.157666 3.646820 5.187158 3.838918 16 C 4.060234 3.166332 3.299669 4.245204 2.686599 17 C 4.792758 2.981958 2.786378 4.064596 3.223580 18 H 4.147653 4.032050 4.297730 5.066167 3.505397 19 H 5.144843 3.687084 3.579489 4.697336 4.090659 20 C 5.111968 3.920702 3.780862 4.963249 3.179637 21 O 5.413868 4.713216 4.672940 5.665646 3.644398 22 C 6.010443 3.680121 3.065644 4.713584 3.890360 23 O 7.021491 4.339063 3.514345 5.254597 4.823578 11 12 13 14 15 11 H 0.000000 12 H 1.775296 0.000000 13 H 2.532076 2.522511 0.000000 14 H 4.203456 4.185115 4.834927 0.000000 15 O 3.107036 4.816071 4.277719 5.127151 0.000000 16 C 2.627002 3.708843 2.491320 3.889168 2.358563 17 C 3.204125 4.322003 3.768004 3.107676 2.350365 18 H 3.581046 4.426562 2.643609 4.427650 3.141388 19 H 4.226917 5.156838 4.410053 3.138840 3.218712 20 C 2.564872 4.100796 3.025887 5.065970 1.393487 21 O 2.928685 4.340826 3.029367 6.093395 2.285190 22 C 3.465499 4.961784 4.659667 4.099825 1.431450 23 O 4.386564 5.856309 5.826882 4.485955 2.300839 16 17 18 19 20 16 C 0.000000 17 C 1.464299 0.000000 18 H 1.100816 2.147068 0.000000 19 H 2.172743 1.092461 2.370706 0.000000 20 C 1.511460 2.371288 2.180854 3.243834 0.000000 21 O 2.457075 3.553876 2.848318 4.386101 1.208916 22 C 2.371332 1.474433 3.161681 2.189407 2.318347 23 O 3.559972 2.444520 4.304160 2.861087 3.453988 21 22 23 21 O 0.000000 22 C 3.469215 0.000000 23 O 4.538551 1.208955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911396 -0.644477 -0.720690 2 6 0 1.836853 -1.402262 -0.120624 3 6 0 1.354901 1.202049 -0.156813 4 6 0 2.663731 0.761034 -0.694347 5 1 0 3.921390 -0.923506 -0.383277 6 1 0 3.515714 1.344056 -0.316141 7 6 0 1.420975 -0.900282 1.251924 8 1 0 0.519060 -1.420687 1.601768 9 1 0 2.250596 -1.178397 1.934171 10 6 0 1.215265 0.634581 1.269517 11 1 0 0.222661 0.889480 1.673472 12 1 0 1.966478 1.106638 1.925701 13 1 0 1.232464 2.295184 -0.174690 14 1 0 1.862966 -2.498402 -0.197542 15 8 0 -2.469397 0.201061 0.283300 16 6 0 -0.434358 0.571154 -0.850044 17 6 0 -0.703504 -0.868165 -0.840353 18 1 0 -0.313956 0.977398 -1.866048 19 1 0 -0.591005 -1.376164 -1.800953 20 6 0 -1.590371 1.207179 -0.112739 21 8 0 -1.779790 2.374787 0.136837 22 6 0 -1.982343 -1.077662 -0.137050 23 8 0 -2.593517 -2.090160 0.113720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3127679 0.6611868 0.5211817 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4133926213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.77D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000508 -0.001924 -0.000047 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.549362829 A.U. after 17 cycles NFock= 17 Conv=0.61D-09 -V/T= 2.0102 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 0.009874421 0.069225710 -0.019682551 2 6 0.018821727 -0.026415498 -0.003418565 3 6 0.026869706 0.023398202 0.016249431 4 6 0.032466870 -0.044952062 -0.030338650 5 1 -0.003909777 -0.015444434 0.025883298 6 1 -0.010743934 0.007908024 0.026868848 7 6 0.007538053 0.003055037 -0.001625125 8 1 -0.005651058 -0.002214386 -0.002126051 9 1 0.002324453 0.002114946 0.003446109 10 6 0.001867513 -0.000637351 -0.005571355 11 1 -0.005280741 -0.001745003 -0.001784630 12 1 0.002489129 -0.000130607 0.003768319 13 1 0.004762208 -0.004936775 0.001769887 14 1 -0.000246893 0.006064522 0.003416217 15 8 -0.006891489 -0.004170792 -0.000761138 16 6 -0.042852590 -0.005589809 0.004497449 17 6 -0.029880337 -0.000151671 0.011308099 18 1 0.002919343 0.003746706 -0.005177092 19 1 0.003453105 -0.004845052 -0.009405054 20 6 -0.005976467 0.007017148 -0.007695670 21 8 0.004912251 -0.012917494 0.001580413 22 6 0.002122134 -0.009111154 -0.014925881 23 8 -0.008987627 0.010731793 0.003723692 ------------------------------------------------------------------- Cartesian Forces: Max 0.069225710 RMS 0.016159662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044398983 RMS 0.007912299 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03563 -0.00501 0.00076 0.00574 0.00618 Eigenvalues --- 0.00929 0.01051 0.01180 0.01550 0.02072 Eigenvalues --- 0.02160 0.02304 0.02538 0.02625 0.03152 Eigenvalues --- 0.03168 0.03308 0.03694 0.03931 0.04046 Eigenvalues --- 0.04256 0.04334 0.04763 0.04843 0.05112 Eigenvalues --- 0.05390 0.06010 0.06737 0.06910 0.07266 Eigenvalues --- 0.07618 0.07664 0.09668 0.10167 0.11279 Eigenvalues --- 0.13622 0.14342 0.16286 0.17781 0.18487 Eigenvalues --- 0.20097 0.20201 0.21493 0.22032 0.24084 Eigenvalues --- 0.24284 0.25088 0.25513 0.27634 0.27925 Eigenvalues --- 0.28426 0.28957 0.29030 0.29292 0.29382 Eigenvalues --- 0.29515 0.29575 0.29589 0.29788 0.29956 Eigenvalues --- 0.31568 0.75124 0.75920 Eigenvectors required to have negative eigenvalues: R6 R10 D4 A8 D67 1 0.68919 0.58028 0.11077 -0.10210 0.09827 D30 A14 D73 R2 A33 1 -0.09575 -0.09222 0.08215 0.08005 -0.07982 RFO step: Lambda0=3.232684656D-02 Lambda=-6.77609788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.04310074 RMS(Int)= 0.00435492 Iteration 2 RMS(Cart)= 0.00673083 RMS(Int)= 0.00043388 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00043382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73127 -0.00694 0.00000 -0.02995 -0.02950 2.70177 R2 2.69741 -0.03152 0.00000 -0.00940 -0.00879 2.68861 R3 2.08024 -0.00584 0.00000 -0.00569 -0.00569 2.07455 R4 2.87141 0.00499 0.00000 -0.00274 -0.00249 2.86892 R5 2.07708 -0.00566 0.00000 -0.00499 -0.00499 2.07209 R6 5.09059 -0.03087 0.00000 0.25557 0.25532 5.34590 R7 2.80067 -0.00854 0.00000 -0.01870 -0.01859 2.78208 R8 2.91284 0.00703 0.00000 0.00492 0.00467 2.91750 R9 2.07892 -0.00594 0.00000 -0.00528 -0.00528 2.07364 R10 3.81708 -0.04440 0.00000 -0.06528 -0.06534 3.75174 R11 2.07769 -0.00550 0.00000 -0.00531 -0.00531 2.07238 R12 2.07583 -0.00535 0.00000 -0.00475 -0.00475 2.07108 R13 2.09673 -0.00458 0.00000 -0.00294 -0.00294 2.09378 R14 2.92659 0.00769 0.00000 0.00579 0.00581 2.93240 R15 2.08163 -0.00528 0.00000 -0.00416 -0.00416 2.07747 R16 2.08533 -0.00440 0.00000 -0.00479 -0.00479 2.08054 R17 2.63331 -0.00684 0.00000 -0.01380 -0.01369 2.61962 R18 2.70505 -0.00596 0.00000 0.00488 0.00504 2.71009 R19 2.76712 -0.00363 0.00000 -0.01985 -0.02060 2.74653 R20 2.08024 -0.00522 0.00000 -0.00375 -0.00375 2.07649 R21 2.85625 -0.00692 0.00000 0.00123 0.00114 2.85738 R22 2.06445 -0.00511 0.00000 -0.00596 -0.00596 2.05849 R23 2.78628 -0.00627 0.00000 -0.01641 -0.01642 2.76986 R24 2.28452 -0.01363 0.00000 -0.00270 -0.00270 2.28182 R25 2.28459 -0.01360 0.00000 -0.00276 -0.00276 2.28183 A1 1.96016 0.00965 0.00000 0.01124 0.01150 1.97166 A2 2.00641 0.00267 0.00000 0.02948 0.02840 2.03482 A3 1.98572 0.00089 0.00000 0.01511 0.01354 1.99926 A4 1.98811 -0.00399 0.00000 0.02472 0.02254 2.01064 A5 2.06707 0.00823 0.00000 0.02607 0.02485 2.09192 A6 2.07857 -0.02225 0.00000 -0.06859 -0.06790 2.01067 A7 1.98141 0.00192 0.00000 0.01206 0.01110 1.99252 A8 1.48844 0.01253 0.00000 -0.02993 -0.02958 1.45886 A9 1.77362 0.00296 0.00000 0.01152 0.01156 1.78518 A10 1.88186 -0.00463 0.00000 0.00332 0.00264 1.88450 A11 1.96934 0.00829 0.00000 0.00514 0.00505 1.97439 A12 2.17106 -0.01642 0.00000 -0.01414 -0.01395 2.15711 A13 1.95063 0.00087 0.00000 0.00565 0.00594 1.95658 A14 1.69345 0.01578 0.00000 0.02243 0.02300 1.71644 A15 1.77848 -0.00247 0.00000 -0.01912 -0.01965 1.75883 A16 2.04084 0.00755 0.00000 0.02157 0.02124 2.06209 A17 1.97582 -0.00010 0.00000 0.01332 0.01179 1.98760 A18 1.98425 0.00439 0.00000 0.02059 0.01930 2.00355 A19 1.93467 0.00098 0.00000 0.00486 0.00455 1.93922 A20 1.84209 0.00048 0.00000 -0.01541 -0.01528 1.82681 A21 1.95415 -0.00269 0.00000 0.01134 0.01146 1.96561 A22 1.87479 -0.00146 0.00000 -0.00248 -0.00245 1.87235 A23 1.93568 0.00116 0.00000 0.00335 0.00336 1.93905 A24 1.91851 0.00155 0.00000 -0.00321 -0.00337 1.91514 A25 1.92018 0.00016 0.00000 0.00509 0.00476 1.92494 A26 1.91323 -0.00011 0.00000 0.00027 0.00051 1.91374 A27 1.90825 -0.00025 0.00000 -0.00300 -0.00305 1.90520 A28 1.93178 -0.00010 0.00000 -0.00016 -0.00002 1.93176 A29 1.91802 0.00109 0.00000 -0.00204 -0.00199 1.91603 A30 1.87169 -0.00082 0.00000 -0.00037 -0.00042 1.87126 A31 1.92505 0.00232 0.00000 -0.00311 -0.00313 1.92191 A32 2.05732 0.00150 0.00000 0.03515 0.03473 2.09205 A33 1.67559 0.00275 0.00000 -0.00995 -0.01017 1.66542 A34 1.95913 -0.00812 0.00000 -0.03311 -0.03283 1.92631 A35 1.97029 0.00097 0.00000 0.00727 0.00722 1.97751 A36 1.84400 0.00181 0.00000 -0.00260 -0.00228 1.84172 A37 1.95907 0.00096 0.00000 0.00262 0.00232 1.96138 A38 1.59412 0.00430 0.00000 -0.03202 -0.03250 1.56162 A39 1.61643 0.00031 0.00000 -0.03241 -0.03189 1.58455 A40 2.29470 -0.00803 0.00000 0.00839 0.00876 2.30346 A41 2.01787 0.00321 0.00000 0.02079 0.01968 2.03754 A42 1.87784 -0.00168 0.00000 0.00717 0.00724 1.88508 A43 2.02937 0.00262 0.00000 0.02081 0.02018 2.04956 A44 1.89365 -0.00209 0.00000 0.00088 0.00063 1.89428 A45 2.14103 -0.00213 0.00000 0.00116 0.00128 2.14232 A46 2.24845 0.00421 0.00000 -0.00208 -0.00196 2.24650 A47 1.88416 -0.00035 0.00000 -0.00238 -0.00250 1.88166 A48 2.11206 -0.00334 0.00000 -0.00704 -0.00698 2.10508 A49 2.28685 0.00371 0.00000 0.00942 0.00948 2.29633 D1 -0.87318 0.00283 0.00000 0.05531 0.05576 -0.81742 D2 3.01116 -0.00553 0.00000 -0.02923 -0.02991 2.98125 D3 0.84183 0.00436 0.00000 -0.00321 -0.00333 0.83850 D4 1.43398 0.01639 0.00000 0.11756 0.11847 1.55244 D5 -0.96486 0.00803 0.00000 0.03302 0.03280 -0.93207 D6 -3.13420 0.01792 0.00000 0.05904 0.05938 -3.07482 D7 -0.06517 -0.00207 0.00000 -0.01796 -0.01778 -0.08294 D8 2.29247 0.01319 0.00000 0.05403 0.05418 2.34665 D9 -2.38256 -0.01628 0.00000 -0.08658 -0.08654 -2.46910 D10 -0.02492 -0.00101 0.00000 -0.01459 -0.01458 -0.03951 D11 3.00867 -0.00829 0.00000 -0.04539 -0.04566 2.96301 D12 -1.24990 -0.00926 0.00000 -0.05454 -0.05482 -1.30473 D13 0.83706 -0.00856 0.00000 -0.06178 -0.06222 0.77484 D14 -0.83873 0.00256 0.00000 0.04063 0.04068 -0.79804 D15 1.18588 0.00159 0.00000 0.03149 0.03152 1.21740 D16 -3.01034 0.00229 0.00000 0.02425 0.02413 -2.98621 D17 0.91764 0.01114 0.00000 0.04038 0.04038 0.95802 D18 2.94225 0.01017 0.00000 0.03123 0.03121 2.97346 D19 -1.25397 0.01087 0.00000 0.02399 0.02382 -1.23015 D20 -0.70366 -0.00173 0.00000 0.00632 0.00555 -0.69811 D21 1.31601 0.00177 0.00000 0.02362 0.02334 1.33936 D22 -2.71247 -0.00007 0.00000 0.02416 0.02373 -2.68874 D23 1.30000 -0.00284 0.00000 0.00631 0.00686 1.30686 D24 -2.96351 0.00066 0.00000 0.02361 0.02465 -2.93886 D25 -0.70881 -0.00118 0.00000 0.02414 0.02504 -0.68377 D26 -3.00965 0.00148 0.00000 0.01295 0.01246 -2.99720 D27 -0.98998 0.00497 0.00000 0.03025 0.03025 -0.95972 D28 1.26473 0.00313 0.00000 0.03079 0.03064 1.29537 D29 0.98629 -0.00062 0.00000 -0.02114 -0.02114 0.96515 D30 -1.36768 -0.01402 0.00000 -0.09031 -0.09049 -1.45817 D31 -3.13418 0.00270 0.00000 -0.00808 -0.00815 3.14085 D32 0.79503 -0.01070 0.00000 -0.07725 -0.07750 0.71753 D33 -0.96977 -0.00786 0.00000 -0.04577 -0.04592 -1.01569 D34 2.95944 -0.02125 0.00000 -0.11494 -0.11527 2.84417 D35 -0.94890 0.00561 0.00000 0.02218 0.02210 -0.92680 D36 -3.07705 0.00570 0.00000 0.01891 0.01869 -3.05837 D37 1.15901 0.00690 0.00000 0.02095 0.02068 1.17968 D38 -3.12288 -0.00219 0.00000 0.00957 0.00977 -3.11312 D39 1.03215 -0.00210 0.00000 0.00630 0.00636 1.03850 D40 -1.01498 -0.00090 0.00000 0.00834 0.00835 -1.00663 D41 1.31309 -0.00678 0.00000 0.01921 0.01955 1.33264 D42 -0.81507 -0.00669 0.00000 0.01594 0.01614 -0.79893 D43 -2.86219 -0.00549 0.00000 0.01798 0.01813 -2.84407 D44 1.00365 0.00255 0.00000 0.04178 0.04144 1.04509 D45 -1.08853 -0.00111 0.00000 0.02472 0.02446 -1.06406 D46 -3.13094 -0.00095 0.00000 0.03769 0.03693 -3.09402 D47 -1.04300 0.00352 0.00000 0.02569 0.02591 -1.01709 D48 -3.13517 -0.00014 0.00000 0.00863 0.00893 -3.12625 D49 1.10559 0.00002 0.00000 0.02160 0.02139 1.12699 D50 -3.03379 -0.00134 0.00000 0.01774 0.01791 -3.01588 D51 1.15722 -0.00500 0.00000 0.00068 0.00093 1.15815 D52 -0.88520 -0.00484 0.00000 0.01365 0.01340 -0.87180 D53 0.09956 0.00072 0.00000 0.02592 0.02562 0.12518 D54 2.21666 0.00063 0.00000 0.02953 0.02943 2.24608 D55 -2.00246 0.00024 0.00000 0.02771 0.02766 -1.97480 D56 -2.07149 0.00055 0.00000 0.00868 0.00841 -2.06308 D57 0.04561 0.00046 0.00000 0.01229 0.01221 0.05782 D58 2.10968 0.00007 0.00000 0.01047 0.01044 2.12012 D59 2.14106 0.00066 0.00000 0.01171 0.01149 2.15255 D60 -2.02503 0.00056 0.00000 0.01532 0.01530 -2.00973 D61 0.03905 0.00017 0.00000 0.01350 0.01353 0.05257 D62 0.00127 0.00055 0.00000 0.00180 0.00184 0.00310 D63 -3.13078 0.00153 0.00000 0.00539 0.00550 -3.12528 D64 0.00622 -0.00084 0.00000 0.00010 -0.00004 0.00618 D65 3.13356 0.00023 0.00000 -0.00007 -0.00021 3.13334 D66 -0.13216 -0.00132 0.00000 -0.01472 -0.01516 -0.14732 D67 -1.76479 -0.00391 0.00000 0.03558 0.03589 -1.72889 D68 2.21740 -0.00876 0.00000 -0.01798 -0.01804 2.19936 D69 1.79810 0.00394 0.00000 0.00040 0.00005 1.79815 D70 0.16547 0.00135 0.00000 0.05071 0.05111 0.21658 D71 -2.13553 -0.00349 0.00000 -0.00285 -0.00282 -2.13835 D72 -2.33781 0.00698 0.00000 0.00630 0.00579 -2.33202 D73 2.31275 0.00439 0.00000 0.05661 0.05684 2.36959 D74 0.01175 -0.00046 0.00000 0.00305 0.00291 0.01466 D75 -2.27254 0.00236 0.00000 -0.02302 -0.02281 -2.29535 D76 0.85873 0.00125 0.00000 -0.02687 -0.02673 0.83201 D77 -0.00821 -0.00004 0.00000 -0.00299 -0.00293 -0.01114 D78 3.12307 -0.00115 0.00000 -0.00684 -0.00685 3.11622 D79 2.14619 0.00297 0.00000 0.00585 0.00589 2.15208 D80 -1.00572 0.00186 0.00000 0.00200 0.00197 -1.00375 D81 1.87775 0.00038 0.00000 -0.03660 -0.03696 1.84079 D82 -1.24765 -0.00074 0.00000 -0.03621 -0.03655 -1.28420 D83 -0.01134 0.00081 0.00000 -0.00208 -0.00192 -0.01326 D84 -3.13674 -0.00032 0.00000 -0.00169 -0.00151 -3.13825 D85 -2.30605 -0.00437 0.00000 -0.05598 -0.05595 -2.36199 D86 0.85174 -0.00550 0.00000 -0.05559 -0.05554 0.79620 Item Value Threshold Converged? Maximum Force 0.044399 0.000015 NO RMS Force 0.007912 0.000010 NO Maximum Displacement 0.184352 0.000060 NO RMS Displacement 0.046490 0.000040 NO Predicted change in Energy=-1.354712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301464 1.077906 0.517608 2 6 0 0.075092 0.781083 0.270475 3 6 0 -0.409508 3.394525 0.592642 4 6 0 -1.556962 2.472950 0.630753 5 1 0 -2.038143 0.526363 -0.080955 6 1 0 -2.436541 2.810191 0.069267 7 6 0 0.731199 1.614494 -0.815700 8 1 0 1.816675 1.463647 -0.827444 9 1 0 0.331648 1.204058 -1.764133 10 6 0 0.377803 3.121566 -0.707047 11 1 0 1.289138 3.736203 -0.723197 12 1 0 -0.234480 3.423892 -1.570676 13 1 0 -0.700059 4.448580 0.685742 14 1 0 0.425952 -0.256886 0.313329 15 8 0 3.363369 3.906585 1.555377 16 6 0 1.107441 3.313427 1.870866 17 6 0 1.915719 2.108755 1.959330 18 1 0 0.497912 3.494710 2.766994 19 1 0 1.685941 1.423028 2.773925 20 6 0 2.083280 4.436596 1.601488 21 8 0 1.855674 5.610051 1.430530 22 6 0 3.318744 2.489758 1.772868 23 8 0 4.332575 1.833947 1.763138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429715 0.000000 3 C 2.483534 2.677444 0.000000 4 C 1.422754 2.378195 1.472211 0.000000 5 H 1.097804 2.157347 3.366384 2.127737 0.000000 6 H 2.119014 3.235130 2.173530 1.096658 2.323178 7 C 2.489449 1.518165 2.540305 2.839869 3.064821 8 H 3.417712 2.168970 3.271211 3.811359 4.036752 9 H 2.808792 2.093886 3.301794 3.303394 2.984671 10 C 2.914835 2.554416 1.543877 2.440026 3.600536 11 H 3.913740 3.345747 2.175677 3.395478 4.667584 12 H 3.317082 3.235755 2.170585 2.738529 3.723995 13 H 3.428031 3.771450 1.097324 2.154163 4.214508 14 H 2.192571 1.096503 3.756170 3.388910 2.615474 15 O 5.553293 4.715135 3.927298 5.207677 6.578740 16 C 3.554108 3.168558 1.985338 3.056685 4.633792 17 C 3.673075 2.828931 2.987929 3.735942 4.722261 18 H 3.760110 3.711489 2.358231 3.135287 4.832543 19 H 3.759610 3.045356 3.610499 4.026406 4.777358 20 C 4.889998 4.378034 2.884037 4.248481 5.925087 21 O 5.598329 5.275901 3.277447 4.703948 6.579535 22 C 4.991525 3.962074 4.013900 5.007715 5.998984 23 O 5.819393 4.632788 5.127652 6.031356 6.759918 6 7 8 9 10 6 H 0.000000 7 C 3.499633 0.000000 8 H 4.550507 1.095971 0.000000 9 H 3.688344 1.107982 1.774846 0.000000 10 C 2.936009 1.551760 2.198532 2.190068 0.000000 11 H 3.919972 2.195792 2.335310 2.900361 1.099351 12 H 2.813381 2.185508 2.932949 2.299041 1.100975 13 H 2.465711 3.512104 4.187303 4.194428 2.205134 14 H 4.202427 2.206795 2.489118 2.541476 3.529507 15 O 6.086836 4.219480 3.746738 5.245392 3.827326 16 C 4.007345 3.200870 3.347473 4.273700 2.686041 17 C 4.796511 3.057479 2.862182 4.146316 3.240453 18 H 4.044417 4.052818 4.334091 5.079945 3.496087 19 H 5.121939 3.719356 3.603971 4.740890 4.088205 20 C 5.041991 3.954135 3.848274 4.984468 3.157101 21 O 5.302392 4.719585 4.721508 5.651664 3.598041 22 C 6.010677 3.763265 3.173442 4.804804 3.898499 23 O 7.045792 4.434916 3.630150 5.370831 4.837355 11 12 13 14 15 11 H 0.000000 12 H 1.771206 0.000000 13 H 2.539586 2.521541 0.000000 14 H 4.214764 4.187334 4.852628 0.000000 15 O 3.085995 4.790586 4.190642 5.244577 0.000000 16 C 2.634561 3.695560 2.441341 3.954425 2.353844 17 C 3.199553 4.337497 3.733511 3.244223 2.343301 18 H 3.586891 4.399635 2.583914 4.483316 3.138233 19 H 4.211662 5.154322 4.382633 3.234844 3.235225 20 C 2.554480 4.057117 2.930138 5.141484 1.386242 21 O 2.910466 4.260900 2.904393 6.141107 2.278274 22 C 3.450110 4.967624 4.601044 4.247652 1.434117 23 O 4.366114 5.873690 5.772737 4.662105 2.297467 16 17 18 19 20 16 C 0.000000 17 C 1.453401 0.000000 18 H 1.098834 2.140881 0.000000 19 H 2.173427 1.089305 2.388164 0.000000 20 C 1.512063 2.361137 2.181500 3.257925 0.000000 21 O 2.455246 3.541512 2.846809 4.400532 1.207489 22 C 2.361757 1.465745 3.155204 2.192276 2.312125 23 O 3.549923 2.440328 4.297732 2.862728 3.443725 21 22 23 21 O 0.000000 22 C 3.463236 0.000000 23 O 4.528204 1.207491 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923572 -0.608149 -0.734210 2 6 0 1.934880 -1.415585 -0.090299 3 6 0 1.307647 1.186555 -0.154758 4 6 0 2.607565 0.778902 -0.712823 5 1 0 3.972079 -0.840629 -0.506704 6 1 0 3.450462 1.422016 -0.432490 7 6 0 1.472779 -0.913017 1.265693 8 1 0 0.596596 -1.470652 1.615688 9 1 0 2.309341 -1.149586 1.952587 10 6 0 1.202946 0.615071 1.275626 11 1 0 0.206921 0.830785 1.687903 12 1 0 1.938884 1.119191 1.920921 13 1 0 1.149988 2.272241 -0.178195 14 1 0 1.985161 -2.507972 -0.170806 15 8 0 -2.472578 0.217104 0.285389 16 6 0 -0.436898 0.543107 -0.850532 17 6 0 -0.737804 -0.878797 -0.846256 18 1 0 -0.304881 0.956454 -1.860062 19 1 0 -0.595399 -1.412784 -1.784959 20 6 0 -1.575910 1.200013 -0.103899 21 8 0 -1.733342 2.368314 0.157479 22 6 0 -2.011708 -1.070260 -0.147029 23 8 0 -2.648027 -2.066181 0.100512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3165924 0.6548988 0.5195160 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2494771826 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.73D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001247 -0.001950 -0.000757 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.562702114 A.U. after 17 cycles NFock= 17 Conv=0.59D-09 -V/T= 2.0100 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 0.010019343 0.059828117 -0.020162962 2 6 0.014213954 -0.022028870 -0.004162284 3 6 0.026386526 0.018274297 0.014694534 4 6 0.024325721 -0.036465403 -0.030372448 5 1 -0.003025344 -0.015322441 0.025766086 6 1 -0.009163216 0.007469882 0.026605139 7 6 0.007023966 0.003792957 0.001281443 8 1 -0.003947411 -0.001710817 -0.001716436 9 1 0.002304641 0.001579653 0.002429380 10 6 0.001965614 -0.002615577 -0.003148568 11 1 -0.003705682 -0.001222062 -0.001554126 12 1 0.001738701 0.000058957 0.002907552 13 1 0.003298847 -0.003666312 0.000368838 14 1 -0.001120501 0.004074693 0.002047634 15 8 -0.004985223 -0.003322865 -0.001654783 16 6 -0.040359616 -0.003363723 0.004096031 17 6 -0.024850708 0.000271547 0.010492377 18 1 0.002266287 0.003507297 -0.003840708 19 1 0.003257903 -0.005771305 -0.008672785 20 6 -0.004414055 0.004596737 -0.006590974 21 8 0.003764323 -0.008793410 0.001475813 22 6 0.001410051 -0.006824376 -0.014077407 23 8 -0.006404122 0.007653023 0.003788652 ------------------------------------------------------------------- Cartesian Forces: Max 0.059828117 RMS 0.014216909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039115447 RMS 0.006792476 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03510 -0.00239 0.00077 0.00580 0.00618 Eigenvalues --- 0.00901 0.01025 0.01176 0.01545 0.02060 Eigenvalues --- 0.02173 0.02314 0.02532 0.02616 0.03138 Eigenvalues --- 0.03161 0.03292 0.03686 0.03924 0.04043 Eigenvalues --- 0.04243 0.04326 0.04743 0.04818 0.05091 Eigenvalues --- 0.05345 0.05958 0.06696 0.06906 0.07251 Eigenvalues --- 0.07543 0.07654 0.09642 0.10157 0.11261 Eigenvalues --- 0.13565 0.14273 0.16227 0.17713 0.18464 Eigenvalues --- 0.20071 0.20184 0.21453 0.22018 0.23999 Eigenvalues --- 0.24259 0.25073 0.25512 0.27626 0.27909 Eigenvalues --- 0.28426 0.28955 0.29029 0.29290 0.29371 Eigenvalues --- 0.29516 0.29573 0.29588 0.29785 0.29953 Eigenvalues --- 0.31504 0.75124 0.75920 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 A8 1 -0.66682 -0.60746 -0.11382 0.09886 0.09779 D67 A14 A33 D73 D1 1 -0.09744 0.09693 0.08005 -0.07987 -0.07909 RFO step: Lambda0=2.551607363D-02 Lambda=-6.05475438D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.04408291 RMS(Int)= 0.00463990 Iteration 2 RMS(Cart)= 0.00721889 RMS(Int)= 0.00042885 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00042877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70177 -0.00466 0.00000 -0.02625 -0.02577 2.67600 R2 2.68861 -0.02442 0.00000 -0.00441 -0.00379 2.68482 R3 2.07455 -0.00432 0.00000 -0.00441 -0.00441 2.07013 R4 2.86892 0.00366 0.00000 -0.00236 -0.00207 2.86685 R5 2.07209 -0.00414 0.00000 -0.00378 -0.00378 2.06831 R6 5.34590 -0.02615 0.00000 0.25978 0.25948 5.60538 R7 2.78208 -0.00653 0.00000 -0.01668 -0.01657 2.76550 R8 2.91750 0.00556 0.00000 0.00408 0.00383 2.92134 R9 2.07364 -0.00436 0.00000 -0.00402 -0.00402 2.06962 R10 3.75174 -0.03912 0.00000 -0.06556 -0.06560 3.68615 R11 2.07238 -0.00398 0.00000 -0.00399 -0.00399 2.06839 R12 2.07108 -0.00366 0.00000 -0.00322 -0.00322 2.06787 R13 2.09378 -0.00350 0.00000 -0.00235 -0.00235 2.09143 R14 2.93240 0.00565 0.00000 0.00363 0.00368 2.93608 R15 2.07747 -0.00373 0.00000 -0.00288 -0.00288 2.07459 R16 2.08054 -0.00323 0.00000 -0.00374 -0.00374 2.07680 R17 2.61962 -0.00501 0.00000 -0.01218 -0.01202 2.60759 R18 2.71009 -0.00423 0.00000 0.00580 0.00596 2.71605 R19 2.74653 -0.00201 0.00000 -0.01552 -0.01630 2.73023 R20 2.07649 -0.00381 0.00000 -0.00266 -0.00266 2.07384 R21 2.85738 -0.00490 0.00000 0.00365 0.00359 2.86097 R22 2.05849 -0.00354 0.00000 -0.00424 -0.00424 2.05425 R23 2.76986 -0.00427 0.00000 -0.01397 -0.01402 2.75584 R24 2.28182 -0.00947 0.00000 -0.00153 -0.00153 2.28029 R25 2.28183 -0.00956 0.00000 -0.00170 -0.00170 2.28013 A1 1.97166 0.00826 0.00000 0.01328 0.01347 1.98513 A2 2.03482 0.00202 0.00000 0.02588 0.02481 2.05962 A3 1.99926 0.00074 0.00000 0.01227 0.01066 2.00992 A4 2.01064 -0.00271 0.00000 0.02266 0.02033 2.03097 A5 2.09192 0.00608 0.00000 0.02087 0.01986 2.11178 A6 2.01067 -0.01906 0.00000 -0.06792 -0.06715 1.94351 A7 1.99252 0.00170 0.00000 0.00992 0.00914 2.00166 A8 1.45886 0.00967 0.00000 -0.03367 -0.03327 1.42559 A9 1.78518 0.00287 0.00000 0.01766 0.01759 1.80276 A10 1.88450 -0.00294 0.00000 0.00471 0.00398 1.88848 A11 1.97439 0.00635 0.00000 0.00232 0.00231 1.97670 A12 2.15711 -0.01382 0.00000 -0.01179 -0.01160 2.14551 A13 1.95658 0.00093 0.00000 0.00364 0.00394 1.96052 A14 1.71644 0.01291 0.00000 0.02097 0.02152 1.73796 A15 1.75883 -0.00235 0.00000 -0.01754 -0.01804 1.74079 A16 2.06209 0.00549 0.00000 0.01819 0.01789 2.07998 A17 1.98760 0.00021 0.00000 0.01177 0.01041 1.99801 A18 2.00355 0.00375 0.00000 0.01808 0.01687 2.02042 A19 1.93922 0.00077 0.00000 0.00379 0.00351 1.94272 A20 1.82681 0.00063 0.00000 -0.01290 -0.01280 1.81401 A21 1.96561 -0.00231 0.00000 0.01097 0.01112 1.97673 A22 1.87235 -0.00131 0.00000 -0.00350 -0.00346 1.86888 A23 1.93905 0.00120 0.00000 0.00368 0.00367 1.94272 A24 1.91514 0.00103 0.00000 -0.00388 -0.00402 1.91112 A25 1.92494 0.00068 0.00000 0.00702 0.00670 1.93164 A26 1.91374 -0.00013 0.00000 0.00038 0.00059 1.91433 A27 1.90520 -0.00046 0.00000 -0.00425 -0.00427 1.90093 A28 1.93176 -0.00031 0.00000 -0.00102 -0.00087 1.93088 A29 1.91603 0.00074 0.00000 -0.00227 -0.00224 1.91379 A30 1.87126 -0.00056 0.00000 -0.00016 -0.00021 1.87105 A31 1.92191 0.00177 0.00000 -0.00292 -0.00293 1.91898 A32 2.09205 0.00095 0.00000 0.03136 0.03087 2.12292 A33 1.66542 0.00259 0.00000 -0.00515 -0.00533 1.66009 A34 1.92631 -0.00703 0.00000 -0.02831 -0.02790 1.89841 A35 1.97751 0.00104 0.00000 0.00482 0.00476 1.98227 A36 1.84172 0.00153 0.00000 -0.00361 -0.00341 1.83831 A37 1.96138 0.00074 0.00000 -0.00014 -0.00031 1.96108 A38 1.56162 0.00353 0.00000 -0.03193 -0.03242 1.52920 A39 1.58455 0.00002 0.00000 -0.03327 -0.03269 1.55186 A40 2.30346 -0.00686 0.00000 0.01284 0.01314 2.31660 A41 2.03754 0.00332 0.00000 0.01857 0.01739 2.05494 A42 1.88508 -0.00164 0.00000 0.00702 0.00723 1.89231 A43 2.04956 0.00215 0.00000 0.01783 0.01727 2.06682 A44 1.89428 -0.00160 0.00000 0.00154 0.00133 1.89561 A45 2.14232 -0.00149 0.00000 0.00152 0.00162 2.14394 A46 2.24650 0.00308 0.00000 -0.00312 -0.00301 2.24348 A47 1.88166 -0.00005 0.00000 -0.00206 -0.00225 1.87941 A48 2.10508 -0.00259 0.00000 -0.00626 -0.00616 2.09892 A49 2.29633 0.00266 0.00000 0.00834 0.00844 2.30477 D1 -0.81742 0.00357 0.00000 0.05976 0.06018 -0.75724 D2 2.98125 -0.00469 0.00000 -0.02585 -0.02631 2.95494 D3 0.83850 0.00420 0.00000 -0.00445 -0.00455 0.83395 D4 1.55244 0.01654 0.00000 0.12355 0.12438 1.67682 D5 -0.93207 0.00828 0.00000 0.03794 0.03789 -0.89418 D6 -3.07482 0.01716 0.00000 0.05934 0.05964 -3.01517 D7 -0.08294 -0.00193 0.00000 -0.01850 -0.01828 -0.10123 D8 2.34665 0.01193 0.00000 0.05193 0.05205 2.39869 D9 -2.46910 -0.01511 0.00000 -0.08717 -0.08702 -2.55612 D10 -0.03951 -0.00125 0.00000 -0.01674 -0.01669 -0.05620 D11 2.96301 -0.00748 0.00000 -0.04907 -0.04929 2.91372 D12 -1.30473 -0.00830 0.00000 -0.05850 -0.05874 -1.36347 D13 0.77484 -0.00789 0.00000 -0.06538 -0.06574 0.70910 D14 -0.79804 0.00210 0.00000 0.03544 0.03549 -0.76256 D15 1.21740 0.00128 0.00000 0.02601 0.02604 1.24344 D16 -2.98621 0.00169 0.00000 0.01913 0.01903 -2.96718 D17 0.95802 0.00940 0.00000 0.03984 0.03984 0.99786 D18 2.97346 0.00858 0.00000 0.03041 0.03039 3.00385 D19 -1.23015 0.00899 0.00000 0.02353 0.02338 -1.20677 D20 -0.69811 -0.00198 0.00000 0.00847 0.00757 -0.69055 D21 1.33936 0.00138 0.00000 0.02681 0.02648 1.36583 D22 -2.68874 -0.00045 0.00000 0.02494 0.02445 -2.66429 D23 1.30686 -0.00226 0.00000 0.01150 0.01207 1.31892 D24 -2.93886 0.00109 0.00000 0.02984 0.03097 -2.90788 D25 -0.68377 -0.00074 0.00000 0.02796 0.02895 -0.65482 D26 -2.99720 0.00122 0.00000 0.01480 0.01434 -2.98285 D27 -0.95972 0.00458 0.00000 0.03314 0.03325 -0.92647 D28 1.29537 0.00275 0.00000 0.03126 0.03122 1.32659 D29 0.96515 -0.00148 0.00000 -0.02422 -0.02424 0.94091 D30 -1.45817 -0.01408 0.00000 -0.09281 -0.09292 -1.55110 D31 3.14085 0.00191 0.00000 -0.01443 -0.01456 3.12630 D32 0.71753 -0.01069 0.00000 -0.08302 -0.08324 0.63429 D33 -1.01569 -0.00764 0.00000 -0.04927 -0.04944 -1.06513 D34 2.84417 -0.02024 0.00000 -0.11786 -0.11812 2.72605 D35 -0.92680 0.00488 0.00000 0.02350 0.02344 -0.90336 D36 -3.05837 0.00491 0.00000 0.01994 0.01973 -3.03864 D37 1.17968 0.00592 0.00000 0.02237 0.02211 1.20179 D38 -3.11312 -0.00173 0.00000 0.01462 0.01483 -3.09829 D39 1.03850 -0.00170 0.00000 0.01106 0.01112 1.04962 D40 -1.00663 -0.00069 0.00000 0.01349 0.01350 -0.99313 D41 1.33264 -0.00532 0.00000 0.02348 0.02384 1.35648 D42 -0.79893 -0.00530 0.00000 0.01991 0.02013 -0.77880 D43 -2.84407 -0.00428 0.00000 0.02235 0.02251 -2.82155 D44 1.04509 0.00295 0.00000 0.04774 0.04745 1.09254 D45 -1.06406 -0.00064 0.00000 0.03128 0.03098 -1.03309 D46 -3.09402 -0.00062 0.00000 0.04200 0.04136 -3.05266 D47 -1.01709 0.00327 0.00000 0.03028 0.03053 -0.98656 D48 -3.12625 -0.00032 0.00000 0.01382 0.01406 -3.11219 D49 1.12699 -0.00030 0.00000 0.02454 0.02445 1.15143 D50 -3.01588 -0.00069 0.00000 0.02503 0.02519 -2.99069 D51 1.15815 -0.00428 0.00000 0.00856 0.00872 1.16687 D52 -0.87180 -0.00426 0.00000 0.01929 0.01910 -0.85270 D53 0.12518 0.00057 0.00000 0.02465 0.02440 0.14958 D54 2.24608 0.00066 0.00000 0.02915 0.02907 2.27516 D55 -1.97480 0.00024 0.00000 0.02692 0.02690 -1.94790 D56 -2.06308 0.00039 0.00000 0.00828 0.00804 -2.05505 D57 0.05782 0.00048 0.00000 0.01278 0.01271 0.07053 D58 2.12012 0.00007 0.00000 0.01055 0.01053 2.13065 D59 2.15255 0.00062 0.00000 0.01279 0.01261 2.16516 D60 -2.00973 0.00070 0.00000 0.01730 0.01728 -1.99245 D61 0.05257 0.00029 0.00000 0.01507 0.01510 0.06768 D62 0.00310 0.00041 0.00000 0.00419 0.00423 0.00733 D63 -3.12528 0.00141 0.00000 0.00819 0.00830 -3.11698 D64 0.00618 -0.00069 0.00000 -0.00288 -0.00300 0.00318 D65 3.13334 0.00027 0.00000 -0.00089 -0.00104 3.13230 D66 -0.14732 -0.00158 0.00000 -0.01858 -0.01891 -0.16623 D67 -1.72889 -0.00336 0.00000 0.03482 0.03518 -1.69371 D68 2.19936 -0.00802 0.00000 -0.01663 -0.01663 2.18272 D69 1.79815 0.00336 0.00000 -0.00011 -0.00043 1.79773 D70 0.21658 0.00158 0.00000 0.05330 0.05366 0.27024 D71 -2.13835 -0.00308 0.00000 0.00185 0.00184 -2.13651 D72 -2.33202 0.00600 0.00000 0.00016 -0.00026 -2.33228 D73 2.36959 0.00421 0.00000 0.05357 0.05382 2.42342 D74 0.01466 -0.00044 0.00000 0.00212 0.00201 0.01667 D75 -2.29535 0.00255 0.00000 -0.02155 -0.02131 -2.31665 D76 0.83201 0.00142 0.00000 -0.02581 -0.02563 0.80637 D77 -0.01114 0.00003 0.00000 -0.00386 -0.00382 -0.01496 D78 3.11622 -0.00110 0.00000 -0.00813 -0.00815 3.10807 D79 2.15208 0.00281 0.00000 -0.00042 -0.00042 2.15166 D80 -1.00375 0.00168 0.00000 -0.00469 -0.00475 -1.00850 D81 1.84079 0.00009 0.00000 -0.03182 -0.03222 1.80857 D82 -1.28420 -0.00094 0.00000 -0.03393 -0.03431 -1.31851 D83 -0.01326 0.00071 0.00000 0.00026 0.00039 -0.01286 D84 -3.13825 -0.00032 0.00000 -0.00185 -0.00170 -3.13995 D85 -2.36199 -0.00457 0.00000 -0.05194 -0.05186 -2.41385 D86 0.79620 -0.00560 0.00000 -0.05405 -0.05394 0.74225 Item Value Threshold Converged? Maximum Force 0.039115 0.000015 NO RMS Force 0.006792 0.000010 NO Maximum Displacement 0.189537 0.000060 NO RMS Displacement 0.047659 0.000040 NO Predicted change in Energy=-1.264560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309456 1.085026 0.501820 2 6 0 0.028272 0.735901 0.195433 3 6 0 -0.366303 3.384951 0.591511 4 6 0 -1.518041 2.483455 0.641145 5 1 0 -2.112544 0.543004 -0.009367 6 1 0 -2.433384 2.854661 0.169565 7 6 0 0.724137 1.586954 -0.850024 8 1 0 1.802696 1.402447 -0.859381 9 1 0 0.321802 1.211472 -1.810238 10 6 0 0.411791 3.102867 -0.714177 11 1 0 1.338443 3.691409 -0.726910 12 1 0 -0.194893 3.433275 -1.568900 13 1 0 -0.638848 4.440763 0.693642 14 1 0 0.361483 -0.305993 0.232407 15 8 0 3.342179 3.959310 1.583012 16 6 0 1.103863 3.298416 1.870597 17 6 0 1.944109 2.128326 1.981292 18 1 0 0.475847 3.472932 2.753481 19 1 0 1.708751 1.408322 2.760977 20 6 0 2.051811 4.447846 1.601740 21 8 0 1.789080 5.609543 1.408080 22 6 0 3.332832 2.540686 1.813599 23 8 0 4.367378 1.919856 1.825873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416078 0.000000 3 C 2.487416 2.707404 0.000000 4 C 1.420748 2.375645 1.463440 0.000000 5 H 1.095468 2.159224 3.389258 2.131185 0.000000 6 H 2.122549 3.248009 2.175331 1.094547 2.340665 7 C 2.492973 1.517069 2.549485 2.838073 3.137402 8 H 3.411614 2.169216 3.277188 3.800980 4.097593 9 H 2.832420 2.082077 3.311479 3.318469 3.100972 10 C 2.917709 2.564568 1.545905 2.438200 3.663594 11 H 3.913359 3.361888 2.176765 3.389723 4.726164 12 H 3.323313 3.230867 2.167739 2.745392 3.803051 13 H 3.427460 3.797271 1.095194 2.146343 4.225934 14 H 2.190788 1.094504 3.779113 3.388317 2.626797 15 O 5.573884 4.826771 3.881469 5.165945 6.630295 16 C 3.549191 3.244928 1.950625 3.008337 4.633771 17 C 3.723305 2.966239 2.974660 3.729423 4.788779 18 H 3.736226 3.772966 2.321869 3.068651 4.787230 19 H 3.783898 3.139773 3.594370 4.007715 4.798529 20 C 4.880215 4.455440 2.828000 4.186337 5.931721 21 O 5.558191 5.321968 3.203322 4.614939 6.549935 22 C 5.038904 4.098272 3.986212 4.990881 6.079973 23 O 5.888676 4.784133 5.106652 6.029874 6.874098 6 7 8 9 10 6 H 0.000000 7 C 3.551982 0.000000 8 H 4.594782 1.094267 0.000000 9 H 3.769713 1.106739 1.770212 0.000000 10 C 2.989586 1.553708 2.201620 2.187881 0.000000 11 H 3.966168 2.195737 2.339321 2.890890 1.097828 12 H 2.892732 2.184102 2.935650 2.293823 1.098994 13 H 2.451680 3.519213 4.195757 4.197687 2.208112 14 H 4.219592 2.210525 2.487542 2.544931 3.538203 15 O 6.047743 4.289741 3.856531 5.309183 3.820699 16 C 3.950005 3.236522 3.396446 4.302964 2.682956 17 C 4.792949 3.130139 2.935357 4.224714 3.250120 18 H 3.939861 4.074778 4.370378 5.095632 3.487936 19 H 5.095546 3.747093 3.621581 4.781044 4.078024 20 C 4.970547 3.994818 3.923471 5.010852 3.140399 21 O 5.191579 4.734381 4.779249 5.643891 3.561506 22 C 6.004221 3.848349 3.283554 4.895438 3.903611 23 O 7.061698 4.532599 3.749119 5.485417 4.847477 11 12 13 14 15 11 H 0.000000 12 H 1.768248 0.000000 13 H 2.547387 2.516193 0.000000 14 H 4.225395 4.187647 4.872893 0.000000 15 O 3.069603 4.766775 4.107475 5.376010 0.000000 16 C 2.637520 3.679007 2.393160 4.028220 2.351498 17 C 3.185030 4.345353 3.698253 3.389575 2.337889 18 H 3.592342 4.374294 2.534201 4.544136 3.134074 19 H 4.185088 5.145108 4.356694 3.338813 3.250112 20 C 2.550236 4.016217 2.839778 5.227932 1.379879 21 O 2.905253 4.187446 2.787706 6.197887 2.272880 22 C 3.428693 4.968186 4.542999 4.408250 1.437272 23 O 4.339303 5.884662 5.718323 4.851880 2.295514 16 17 18 19 20 16 C 0.000000 17 C 1.444776 0.000000 18 H 1.097426 2.135424 0.000000 19 H 2.175114 1.087064 2.404729 0.000000 20 C 1.513961 2.352835 2.181886 3.271120 0.000000 21 O 2.454537 3.531498 2.846013 4.414412 1.206678 22 C 2.354933 1.458326 3.148782 2.194861 2.307197 23 O 3.543016 2.437180 4.291447 2.864330 3.435523 21 22 23 21 O 0.000000 22 C 3.459118 0.000000 23 O 4.520615 1.206593 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938519 -0.563340 -0.750372 2 6 0 2.041879 -1.420169 -0.066881 3 6 0 1.259934 1.170593 -0.147821 4 6 0 2.552146 0.803687 -0.728533 5 1 0 4.012603 -0.745631 -0.635644 6 1 0 3.372780 1.504013 -0.543774 7 6 0 1.529924 -0.928411 1.273855 8 1 0 0.682356 -1.527763 1.620015 9 1 0 2.370176 -1.122586 1.967501 10 6 0 1.190234 0.587686 1.282277 11 1 0 0.190411 0.757756 1.702582 12 1 0 1.906636 1.123424 1.920667 13 1 0 1.067369 2.248543 -0.167626 14 1 0 2.125503 -2.508056 -0.153179 15 8 0 -2.480646 0.229200 0.285350 16 6 0 -0.440311 0.518732 -0.847235 17 6 0 -0.769264 -0.888095 -0.849792 18 1 0 -0.300473 0.938630 -1.851464 19 1 0 -0.597784 -1.446147 -1.766788 20 6 0 -1.567460 1.191904 -0.093276 21 8 0 -1.696181 2.359871 0.181235 22 6 0 -2.040029 -1.065487 -0.156681 23 8 0 -2.698550 -2.047168 0.085223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3214151 0.6471103 0.5167423 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.8017621494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.70D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002670 -0.002063 -0.001788 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.575123444 A.U. after 17 cycles NFock= 17 Conv=0.58D-09 -V/T= 2.0098 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 0.009315509 0.051421284 -0.020637256 2 6 0.010806362 -0.017563182 -0.004283618 3 6 0.024825096 0.013871197 0.012496885 4 6 0.017495623 -0.028946418 -0.029866098 5 1 -0.001828920 -0.014951392 0.025522082 6 1 -0.007343593 0.006675669 0.026143245 7 6 0.006520375 0.003697856 0.003296927 8 1 -0.002661797 -0.001227468 -0.001305011 9 1 0.002375826 0.001083927 0.001622900 10 6 0.002006263 -0.003981404 -0.001340220 11 1 -0.002498946 -0.000897696 -0.001314938 12 1 0.001212777 0.000251975 0.002221814 13 1 0.002136756 -0.002671049 -0.000748781 14 1 -0.002131855 0.002501554 0.000639347 15 8 -0.003530297 -0.002738308 -0.002425626 16 6 -0.036835319 -0.001350994 0.004719992 17 6 -0.020907313 0.000424682 0.009843592 18 1 0.001668539 0.003220586 -0.002908301 19 1 0.003257352 -0.006277203 -0.008158714 20 6 -0.003234385 0.002931786 -0.005642678 21 8 0.002863920 -0.005875744 0.001456916 22 6 0.001089637 -0.005087733 -0.013199790 23 8 -0.004601608 0.005488075 0.003867329 ------------------------------------------------------------------- Cartesian Forces: Max 0.051421284 RMS 0.012540466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033422277 RMS 0.005856352 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03407 -0.00065 0.00080 0.00586 0.00618 Eigenvalues --- 0.00880 0.01010 0.01175 0.01537 0.02044 Eigenvalues --- 0.02168 0.02335 0.02529 0.02604 0.03121 Eigenvalues --- 0.03153 0.03274 0.03676 0.03914 0.04039 Eigenvalues --- 0.04229 0.04315 0.04715 0.04786 0.05060 Eigenvalues --- 0.05287 0.05895 0.06653 0.06902 0.07230 Eigenvalues --- 0.07455 0.07643 0.09611 0.10145 0.11240 Eigenvalues --- 0.13488 0.14196 0.16159 0.17634 0.18438 Eigenvalues --- 0.20039 0.20165 0.21404 0.22006 0.23894 Eigenvalues --- 0.24229 0.25056 0.25509 0.27616 0.27889 Eigenvalues --- 0.28425 0.28951 0.29028 0.29287 0.29358 Eigenvalues --- 0.29516 0.29572 0.29588 0.29781 0.29950 Eigenvalues --- 0.31424 0.75125 0.75920 Eigenvectors required to have negative eigenvalues: R6 R10 D4 A14 D30 1 0.64432 0.63406 0.11272 -0.10135 -0.09915 D67 A8 A33 D1 D73 1 0.09635 -0.09310 -0.08014 0.07969 0.07771 RFO step: Lambda0=1.986869499D-02 Lambda=-5.40472442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04524974 RMS(Int)= 0.00355802 Iteration 2 RMS(Cart)= 0.00479704 RMS(Int)= 0.00069631 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00069627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67600 -0.00291 0.00000 -0.01859 -0.01828 2.65772 R2 2.68482 -0.01872 0.00000 -0.03362 -0.03281 2.65202 R3 2.07013 -0.00317 0.00000 -0.00724 -0.00724 2.06290 R4 2.86685 0.00257 0.00000 -0.00110 -0.00151 2.86534 R5 2.06831 -0.00301 0.00000 -0.00402 -0.00402 2.06429 R6 5.60538 -0.02211 0.00000 0.00605 0.00601 5.61139 R7 2.76550 -0.00499 0.00000 -0.04121 -0.04082 2.72468 R8 2.92134 0.00436 0.00000 -0.01139 -0.01124 2.91010 R9 2.06962 -0.00318 0.00000 -0.00586 -0.00586 2.06376 R10 3.68615 -0.03342 0.00000 0.23477 0.23457 3.92071 R11 2.06839 -0.00286 0.00000 -0.00501 -0.00501 2.06338 R12 2.06787 -0.00241 0.00000 -0.00272 -0.00272 2.06514 R13 2.09143 -0.00264 0.00000 -0.00461 -0.00461 2.08683 R14 2.93608 0.00404 0.00000 0.00291 0.00253 2.93861 R15 2.07459 -0.00258 0.00000 -0.00456 -0.00456 2.07003 R16 2.07680 -0.00232 0.00000 -0.00058 -0.00058 2.07622 R17 2.60759 -0.00361 0.00000 0.00064 0.00064 2.60824 R18 2.71605 -0.00299 0.00000 -0.01218 -0.01250 2.70355 R19 2.73023 -0.00074 0.00000 -0.02942 -0.02966 2.70057 R20 2.07384 -0.00278 0.00000 -0.01003 -0.01003 2.06380 R21 2.86097 -0.00344 0.00000 -0.01783 -0.01751 2.84346 R22 2.05425 -0.00240 0.00000 -0.00370 -0.00370 2.05055 R23 2.75584 -0.00278 0.00000 -0.00070 -0.00091 2.75493 R24 2.28029 -0.00651 0.00000 -0.00120 -0.00120 2.27909 R25 2.28013 -0.00673 0.00000 -0.00110 -0.00110 2.27902 A1 1.98513 0.00703 0.00000 0.03004 0.02867 2.01380 A2 2.05962 0.00133 0.00000 0.02114 0.01791 2.07753 A3 2.00992 0.00069 0.00000 0.02999 0.02661 2.03653 A4 2.03097 -0.00173 0.00000 0.01815 0.01774 2.04872 A5 2.11178 0.00428 0.00000 -0.00208 -0.00297 2.10881 A6 1.94351 -0.01617 0.00000 -0.04500 -0.04505 1.89847 A7 2.00166 0.00141 0.00000 0.00830 0.00827 2.00993 A8 1.42559 0.00750 0.00000 0.01756 0.01849 1.44408 A9 1.80276 0.00275 0.00000 -0.00680 -0.00768 1.79509 A10 1.88848 -0.00164 0.00000 0.04289 0.04165 1.93012 A11 1.97670 0.00482 0.00000 0.02962 0.02707 2.00377 A12 2.14551 -0.01169 0.00000 -0.06733 -0.06705 2.07846 A13 1.96052 0.00091 0.00000 0.02290 0.02131 1.98182 A14 1.73796 0.01055 0.00000 -0.01660 -0.01585 1.72212 A15 1.74079 -0.00217 0.00000 -0.01630 -0.01611 1.72468 A16 2.07998 0.00378 0.00000 0.00285 0.00266 2.08264 A17 1.99801 0.00050 0.00000 0.02966 0.02742 2.02544 A18 2.02042 0.00316 0.00000 0.02588 0.02370 2.04412 A19 1.94272 0.00060 0.00000 0.00556 0.00612 1.94884 A20 1.81401 0.00079 0.00000 -0.00325 -0.00329 1.81072 A21 1.97673 -0.00204 0.00000 -0.00071 -0.00164 1.97509 A22 1.86888 -0.00120 0.00000 -0.00506 -0.00517 1.86371 A23 1.94272 0.00119 0.00000 0.00644 0.00655 1.94926 A24 1.91112 0.00065 0.00000 -0.00426 -0.00389 1.90723 A25 1.93164 0.00106 0.00000 0.00941 0.00906 1.94070 A26 1.91433 -0.00015 0.00000 0.00773 0.00744 1.92177 A27 1.90093 -0.00061 0.00000 -0.01776 -0.01736 1.88357 A28 1.93088 -0.00044 0.00000 0.00484 0.00498 1.93586 A29 1.91379 0.00045 0.00000 -0.00431 -0.00437 1.90942 A30 1.87105 -0.00035 0.00000 -0.00066 -0.00067 1.87038 A31 1.91898 0.00137 0.00000 -0.00760 -0.00778 1.91120 A32 2.12292 0.00022 0.00000 -0.03316 -0.03350 2.08942 A33 1.66009 0.00249 0.00000 -0.03227 -0.03124 1.62885 A34 1.89841 -0.00592 0.00000 -0.02037 -0.02044 1.87797 A35 1.98227 0.00110 0.00000 0.04429 0.04295 2.02522 A36 1.83831 0.00132 0.00000 0.01055 0.00971 1.84801 A37 1.96108 0.00058 0.00000 0.03182 0.03028 1.99136 A38 1.52920 0.00302 0.00000 0.03152 0.03122 1.56043 A39 1.55186 -0.00019 0.00000 -0.01121 -0.01187 1.53999 A40 2.31660 -0.00587 0.00000 -0.06216 -0.06239 2.25420 A41 2.05494 0.00334 0.00000 0.03019 0.02961 2.08455 A42 1.89231 -0.00165 0.00000 -0.00575 -0.00496 1.88735 A43 2.06682 0.00171 0.00000 0.01779 0.01608 2.08290 A44 1.89561 -0.00123 0.00000 -0.00165 -0.00121 1.89441 A45 2.14394 -0.00106 0.00000 -0.00490 -0.00516 2.13878 A46 2.24348 0.00227 0.00000 0.00634 0.00608 2.24956 A47 1.87941 0.00020 0.00000 0.00443 0.00410 1.88351 A48 2.09892 -0.00198 0.00000 -0.00191 -0.00175 2.09717 A49 2.30477 0.00180 0.00000 -0.00257 -0.00241 2.30237 D1 -0.75724 0.00403 0.00000 0.05150 0.05179 -0.70545 D2 2.95494 -0.00372 0.00000 0.00299 0.00351 2.95845 D3 0.83395 0.00409 0.00000 0.05694 0.05714 0.89109 D4 1.67682 0.01632 0.00000 0.17065 0.17097 1.84779 D5 -0.89418 0.00856 0.00000 0.12214 0.12269 -0.77149 D6 -3.01517 0.01637 0.00000 0.17609 0.17632 -2.83885 D7 -0.10123 -0.00176 0.00000 0.00501 0.00516 -0.09607 D8 2.39869 0.01072 0.00000 0.10404 0.10461 2.50331 D9 -2.55612 -0.01384 0.00000 -0.10687 -0.10743 -2.66355 D10 -0.05620 -0.00136 0.00000 -0.00784 -0.00797 -0.06417 D11 2.91372 -0.00673 0.00000 -0.04210 -0.04183 2.87190 D12 -1.36347 -0.00742 0.00000 -0.04725 -0.04688 -1.41035 D13 0.70910 -0.00719 0.00000 -0.05479 -0.05445 0.65465 D14 -0.76256 0.00156 0.00000 -0.00033 -0.00019 -0.76275 D15 1.24344 0.00087 0.00000 -0.00548 -0.00524 1.23820 D16 -2.96718 0.00110 0.00000 -0.01302 -0.01281 -2.97999 D17 0.99786 0.00781 0.00000 -0.00061 -0.00081 0.99704 D18 3.00385 0.00712 0.00000 -0.00575 -0.00586 2.99799 D19 -1.20677 0.00734 0.00000 -0.01330 -0.01343 -1.22020 D20 -0.69055 -0.00221 0.00000 -0.03796 -0.03718 -0.72773 D21 1.36583 0.00102 0.00000 -0.00844 -0.00834 1.35749 D22 -2.66429 -0.00083 0.00000 -0.03930 -0.03816 -2.70245 D23 1.31892 -0.00170 0.00000 -0.01308 -0.01312 1.30581 D24 -2.90788 0.00153 0.00000 0.01644 0.01572 -2.89216 D25 -0.65482 -0.00032 0.00000 -0.01442 -0.01409 -0.66891 D26 -2.98285 0.00105 0.00000 -0.00074 -0.00068 -2.98353 D27 -0.92647 0.00428 0.00000 0.02877 0.02816 -0.89831 D28 1.32659 0.00243 0.00000 -0.00209 -0.00166 1.32493 D29 0.94091 -0.00215 0.00000 -0.05625 -0.05712 0.88379 D30 -1.55110 -0.01385 0.00000 -0.15770 -0.15882 -1.70992 D31 3.12630 0.00119 0.00000 0.02687 0.02777 -3.12912 D32 0.63429 -0.01051 0.00000 -0.07458 -0.07393 0.56036 D33 -1.06513 -0.00736 0.00000 -0.02612 -0.02602 -1.09115 D34 2.72605 -0.01906 0.00000 -0.12757 -0.12772 2.59833 D35 -0.90336 0.00431 0.00000 0.05561 0.05627 -0.84709 D36 -3.03864 0.00427 0.00000 0.03809 0.03869 -2.99995 D37 1.20179 0.00513 0.00000 0.04475 0.04533 1.24712 D38 -3.09829 -0.00132 0.00000 -0.03046 -0.03066 -3.12895 D39 1.04962 -0.00136 0.00000 -0.04798 -0.04824 1.00138 D40 -0.99313 -0.00050 0.00000 -0.04133 -0.04160 -1.03474 D41 1.35648 -0.00410 0.00000 -0.01093 -0.01087 1.34561 D42 -0.77880 -0.00415 0.00000 -0.02845 -0.02845 -0.80724 D43 -2.82155 -0.00329 0.00000 -0.02180 -0.02181 -2.84336 D44 1.09254 0.00318 0.00000 -0.00470 -0.00488 1.08765 D45 -1.03309 -0.00026 0.00000 -0.01968 -0.01981 -1.05290 D46 -3.05266 -0.00038 0.00000 -0.03539 -0.03499 -3.08765 D47 -0.98656 0.00300 0.00000 -0.00989 -0.01082 -0.99738 D48 -3.11219 -0.00044 0.00000 -0.02487 -0.02575 -3.13794 D49 1.15143 -0.00057 0.00000 -0.04058 -0.04093 1.11051 D50 -2.99069 -0.00020 0.00000 -0.02514 -0.02492 -3.01561 D51 1.16687 -0.00364 0.00000 -0.04013 -0.03985 1.12702 D52 -0.85270 -0.00376 0.00000 -0.05583 -0.05503 -0.90772 D53 0.14958 0.00039 0.00000 -0.01593 -0.01540 0.13418 D54 2.27516 0.00061 0.00000 0.00349 0.00379 2.27895 D55 -1.94790 0.00019 0.00000 0.00294 0.00327 -1.94464 D56 -2.05505 0.00025 0.00000 -0.02815 -0.02780 -2.08284 D57 0.07053 0.00047 0.00000 -0.00873 -0.00860 0.06193 D58 2.13065 0.00004 0.00000 -0.00928 -0.00913 2.12153 D59 2.16516 0.00058 0.00000 -0.02314 -0.02294 2.14223 D60 -1.99245 0.00080 0.00000 -0.00372 -0.00374 -1.99619 D61 0.06768 0.00038 0.00000 -0.00427 -0.00426 0.06341 D62 0.00733 0.00028 0.00000 -0.01240 -0.01218 -0.00485 D63 -3.11698 0.00129 0.00000 -0.00050 -0.00038 -3.11737 D64 0.00318 -0.00052 0.00000 0.01430 0.01424 0.01741 D65 3.13230 0.00033 0.00000 0.01092 0.01074 -3.14015 D66 -0.16623 -0.00170 0.00000 0.01553 0.01595 -0.15027 D67 -1.69371 -0.00287 0.00000 0.01351 0.01387 -1.67984 D68 2.18272 -0.00724 0.00000 -0.04021 -0.03993 2.14280 D69 1.79773 0.00283 0.00000 -0.01565 -0.01624 1.78148 D70 0.27024 0.00165 0.00000 -0.01766 -0.01833 0.25191 D71 -2.13651 -0.00272 0.00000 -0.07139 -0.07212 -2.20863 D72 -2.33228 0.00516 0.00000 0.05890 0.05925 -2.27304 D73 2.42342 0.00398 0.00000 0.05688 0.05716 2.48058 D74 0.01667 -0.00039 0.00000 0.00316 0.00337 0.02003 D75 -2.31665 0.00286 0.00000 0.05333 0.05342 -2.26323 D76 0.80637 0.00172 0.00000 0.04040 0.04049 0.84687 D77 -0.01496 0.00007 0.00000 0.00552 0.00527 -0.00968 D78 3.10807 -0.00106 0.00000 -0.00741 -0.00766 3.10041 D79 2.15166 0.00269 0.00000 0.08712 0.08740 2.23906 D80 -1.00850 0.00156 0.00000 0.07420 0.07447 -0.93403 D81 1.80857 -0.00007 0.00000 -0.00584 -0.00580 1.80277 D82 -1.31851 -0.00102 0.00000 -0.00193 -0.00175 -1.32027 D83 -0.01286 0.00058 0.00000 -0.01044 -0.01061 -0.02348 D84 -3.13995 -0.00038 0.00000 -0.00652 -0.00656 3.13668 D85 -2.41385 -0.00461 0.00000 -0.07050 -0.07093 -2.48478 D86 0.74225 -0.00556 0.00000 -0.06658 -0.06687 0.67538 Item Value Threshold Converged? Maximum Force 0.033422 0.000015 NO RMS Force 0.005856 0.000010 NO Maximum Displacement 0.264581 0.000060 NO RMS Displacement 0.046638 0.000040 NO Predicted change in Energy=-1.585061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266978 1.100700 0.502469 2 6 0 0.052877 0.753198 0.163059 3 6 0 -0.414829 3.403745 0.520932 4 6 0 -1.514238 2.476704 0.624831 5 1 0 -2.088959 0.486074 0.130643 6 1 0 -2.490359 2.821235 0.277378 7 6 0 0.756030 1.611100 -0.870701 8 1 0 1.835520 1.440907 -0.869324 9 1 0 0.374047 1.227950 -1.833388 10 6 0 0.412508 3.122685 -0.747134 11 1 0 1.322964 3.731780 -0.745494 12 1 0 -0.184038 3.433586 -1.615801 13 1 0 -0.688568 4.454320 0.639385 14 1 0 0.388053 -0.285410 0.210327 15 8 0 3.352518 3.913133 1.562553 16 6 0 1.115506 3.314276 1.919028 17 6 0 1.912499 2.132573 2.022248 18 1 0 0.446468 3.516091 2.758300 19 1 0 1.665177 1.386173 2.770026 20 6 0 2.075008 4.432911 1.615514 21 8 0 1.839283 5.597406 1.408334 22 6 0 3.306983 2.506599 1.820187 23 8 0 4.323532 1.857692 1.821809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406404 0.000000 3 C 2.455711 2.715183 0.000000 4 C 1.403388 2.374775 1.441839 0.000000 5 H 1.091637 2.158672 3.386420 2.130055 0.000000 6 H 2.123102 3.279922 2.169438 1.091896 2.373948 7 C 2.497732 1.516272 2.553650 2.853069 3.219058 8 H 3.409260 2.171768 3.293876 3.811333 4.160911 9 H 2.857514 2.077099 3.301399 3.341833 3.236387 10 C 2.910430 2.563640 1.539959 2.451924 3.738923 11 H 3.897152 3.363115 2.175171 3.391567 4.789932 12 H 3.331994 3.225671 2.149368 2.775876 3.920029 13 H 3.405887 3.804593 1.092095 2.143107 4.238737 14 H 2.178480 1.092376 3.788266 3.379319 2.595597 15 O 5.511198 4.778222 3.941745 5.160229 6.588230 16 C 3.547222 3.282031 2.074753 3.048282 4.633103 17 C 3.671997 2.969420 3.047340 3.716682 4.722371 18 H 3.722738 3.811005 2.400056 3.078373 4.744889 19 H 3.717640 3.129927 3.668166 3.987455 4.676543 20 C 4.848852 4.442851 2.908020 4.206053 5.926296 21 O 5.539839 5.311149 3.268126 4.647447 6.571856 22 C 4.963270 4.050888 4.042873 4.967287 6.004437 23 O 5.793747 4.712734 5.151177 5.991285 6.772106 6 7 8 9 10 6 H 0.000000 7 C 3.649870 0.000000 8 H 4.683317 1.092826 0.000000 9 H 3.898552 1.104301 1.763711 0.000000 10 C 3.093078 1.555044 2.206416 2.184364 0.000000 11 H 4.051764 2.198721 2.350776 2.890177 1.095413 12 H 3.046017 2.181824 2.933704 2.285527 1.098686 13 H 2.458550 3.528614 4.210449 4.201573 2.215413 14 H 4.235681 2.213771 2.498195 2.543075 3.540119 15 O 6.081375 4.238140 3.785130 5.254894 3.821403 16 C 3.992538 3.288255 3.435526 4.356965 2.763934 17 C 4.785810 3.158878 2.974141 4.248659 3.301479 18 H 3.906757 4.110288 4.404033 5.130734 3.527603 19 H 5.053827 3.759260 3.643745 4.783667 4.117653 20 C 5.023015 3.985422 3.896648 5.005993 3.172176 21 O 5.266117 4.717846 4.739644 5.634520 3.578543 22 C 6.007364 3.814467 3.245669 4.856508 3.917739 23 O 7.052857 4.476326 3.688646 5.418069 4.847245 11 12 13 14 15 11 H 0.000000 12 H 1.765619 0.000000 13 H 2.546805 2.526324 0.000000 14 H 4.233848 4.182460 4.879369 0.000000 15 O 3.078808 4.779030 4.180370 5.314539 0.000000 16 C 2.705000 3.768032 2.488346 4.050504 2.343059 17 C 3.250447 4.395851 3.750782 3.384322 2.335673 18 H 3.618195 4.420080 2.580384 4.576787 3.167424 19 H 4.240031 5.181407 4.415119 3.313199 3.269653 20 C 2.575172 4.067350 2.930979 5.204125 1.380220 21 O 2.895879 4.233360 2.878881 6.176472 2.269458 22 C 3.467004 4.985233 4.599167 4.348231 1.430660 23 O 4.371116 5.883774 5.767300 4.762117 2.287995 16 17 18 19 20 16 C 0.000000 17 C 1.429082 0.000000 18 H 1.092116 2.145959 0.000000 19 H 2.178054 1.085105 2.453964 0.000000 20 C 1.504695 2.341665 2.190584 3.283820 0.000000 21 O 2.448947 3.519562 2.845033 4.429334 1.206042 22 C 2.337667 1.457844 3.175165 2.202969 2.295721 23 O 3.524560 2.434916 4.319598 2.861520 3.424934 21 22 23 21 O 0.000000 22 C 3.446281 0.000000 23 O 4.508649 1.206008 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885499 -0.589450 -0.751946 2 6 0 2.013014 -1.425296 -0.032151 3 6 0 1.328929 1.200904 -0.117725 4 6 0 2.558302 0.775203 -0.739273 5 1 0 3.947687 -0.838576 -0.788898 6 1 0 3.400063 1.469811 -0.704714 7 6 0 1.500222 -0.915682 1.300672 8 1 0 0.639724 -1.492312 1.648967 9 1 0 2.329290 -1.126830 1.998915 10 6 0 1.206242 0.611321 1.299601 11 1 0 0.211449 0.818348 1.708817 12 1 0 1.934617 1.123670 1.943091 13 1 0 1.142055 2.276030 -0.160768 14 1 0 2.080140 -2.512133 -0.119124 15 8 0 -2.462877 0.212217 0.308947 16 6 0 -0.476526 0.533073 -0.891631 17 6 0 -0.773494 -0.864813 -0.891618 18 1 0 -0.297364 0.985080 -1.869541 19 1 0 -0.580501 -1.450998 -1.784139 20 6 0 -1.579034 1.188295 -0.104694 21 8 0 -1.715097 2.351303 0.184159 22 6 0 -2.019650 -1.064023 -0.161742 23 8 0 -2.655549 -2.057180 0.090698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3040278 0.6499669 0.5205853 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.3067384254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.63D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001893 -0.000543 0.000667 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.591427382 A.U. after 18 cycles NFock= 18 Conv=0.33D-09 -V/T= 2.0096 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 0.010732236 0.025611476 -0.023952945 2 6 0.006149177 -0.014983922 -0.003631967 3 6 0.013131221 0.010801777 0.006732743 4 6 0.012425600 -0.007075876 -0.026793836 5 1 -0.000095328 -0.012917845 0.025042144 6 1 -0.005867573 0.005792671 0.026108209 7 6 0.004883327 0.003650956 0.005152468 8 1 -0.001115500 -0.000880022 -0.000657829 9 1 0.002245615 0.000719670 0.000920102 10 6 0.004302450 -0.003652785 0.002586012 11 1 -0.001189166 -0.000319094 -0.001580862 12 1 0.001005623 0.000607759 0.001997667 13 1 0.001935210 -0.001194681 -0.000915793 14 1 -0.002283111 0.001262541 -0.000563952 15 8 -0.002755347 -0.002856001 -0.002100828 16 6 -0.022372087 -0.006265053 0.009190619 17 6 -0.020751032 0.006899992 0.010599944 18 1 -0.001610655 0.002520527 -0.004504761 19 1 0.002140345 -0.006329374 -0.007763115 20 6 -0.002597601 0.003607124 -0.007878648 21 8 0.001797814 -0.004283543 0.002308600 22 6 0.003618119 -0.004857982 -0.014367350 23 8 -0.003729336 0.004141684 0.004073378 ------------------------------------------------------------------- Cartesian Forces: Max 0.026793836 RMS 0.009572819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024901395 RMS 0.004839641 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04030 -0.00489 0.00082 0.00597 0.00615 Eigenvalues --- 0.00968 0.01038 0.01176 0.01578 0.02021 Eigenvalues --- 0.02089 0.02304 0.02520 0.02599 0.03093 Eigenvalues --- 0.03144 0.03258 0.03692 0.03935 0.04035 Eigenvalues --- 0.04207 0.04302 0.04684 0.04742 0.04993 Eigenvalues --- 0.05200 0.05841 0.06562 0.06898 0.07221 Eigenvalues --- 0.07320 0.07626 0.09588 0.10143 0.11217 Eigenvalues --- 0.13452 0.14143 0.16244 0.17576 0.18575 Eigenvalues --- 0.20054 0.20159 0.21368 0.21996 0.23830 Eigenvalues --- 0.24234 0.25048 0.25503 0.27622 0.27886 Eigenvalues --- 0.28425 0.28949 0.29027 0.29288 0.29363 Eigenvalues --- 0.29516 0.29572 0.29588 0.29781 0.29950 Eigenvalues --- 0.31486 0.75125 0.75914 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.66146 -0.55638 0.13237 -0.13122 -0.13030 A14 D79 D80 A33 D71 1 0.10880 -0.10193 -0.09668 0.09407 0.09087 RFO step: Lambda0=4.826729217D-03 Lambda=-5.13108225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.06238656 RMS(Int)= 0.00265649 Iteration 2 RMS(Cart)= 0.00292220 RMS(Int)= 0.00078410 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00078409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65772 -0.00467 0.00000 -0.02999 -0.03005 2.62767 R2 2.65202 0.00043 0.00000 0.04641 0.04712 2.69914 R3 2.06290 -0.00118 0.00000 -0.00359 -0.00359 2.05931 R4 2.86534 0.00215 0.00000 0.00605 0.00566 2.87099 R5 2.06429 -0.00193 0.00000 -0.00230 -0.00230 2.06199 R6 5.61139 -0.01729 0.00000 -0.17027 -0.17014 5.44125 R7 2.72468 -0.00559 0.00000 -0.05157 -0.05093 2.67376 R8 2.91010 0.00290 0.00000 -0.00416 -0.00430 2.90580 R9 2.06376 -0.00173 0.00000 -0.00261 -0.00261 2.06115 R10 3.92071 -0.02490 0.00000 0.09989 0.09971 4.02043 R11 2.06338 -0.00123 0.00000 -0.00340 -0.00340 2.05998 R12 2.06514 -0.00097 0.00000 0.00108 0.00108 2.06622 R13 2.08683 -0.00183 0.00000 -0.00512 -0.00512 2.08171 R14 2.93861 0.00476 0.00000 0.00451 0.00376 2.94237 R15 2.07003 -0.00117 0.00000 -0.00119 -0.00119 2.06884 R16 2.07622 -0.00195 0.00000 -0.00257 -0.00257 2.07364 R17 2.60824 -0.00247 0.00000 0.00576 0.00604 2.61428 R18 2.70355 -0.00288 0.00000 -0.01765 -0.01805 2.68551 R19 2.70057 -0.00411 0.00000 -0.05012 -0.04998 2.65059 R20 2.06380 -0.00201 0.00000 -0.00900 -0.00900 2.05480 R21 2.84346 -0.00115 0.00000 -0.01114 -0.01056 2.83291 R22 2.05055 -0.00148 0.00000 -0.00217 -0.00217 2.04838 R23 2.75493 0.00036 0.00000 0.01680 0.01626 2.77118 R24 2.27909 -0.00488 0.00000 -0.00407 -0.00407 2.27502 R25 2.27902 -0.00537 0.00000 -0.00399 -0.00399 2.27504 A1 2.01380 0.00464 0.00000 0.02194 0.02019 2.03399 A2 2.07753 0.00099 0.00000 0.02284 0.02127 2.09880 A3 2.03653 0.00084 0.00000 0.01125 0.00915 2.04568 A4 2.04872 0.00006 0.00000 0.01871 0.01888 2.06760 A5 2.10881 0.00206 0.00000 -0.00529 -0.00584 2.10297 A6 1.89847 -0.01276 0.00000 -0.05631 -0.05747 1.84100 A7 2.00993 0.00145 0.00000 0.00279 0.00246 2.01239 A8 1.44408 0.00396 0.00000 0.03580 0.03718 1.48126 A9 1.79509 0.00274 0.00000 -0.00127 -0.00190 1.79318 A10 1.93012 0.00089 0.00000 0.05058 0.04997 1.98009 A11 2.00377 0.00307 0.00000 0.02668 0.02329 2.02706 A12 2.07846 -0.00979 0.00000 -0.09004 -0.09019 1.98827 A13 1.98182 0.00114 0.00000 0.01310 0.01125 1.99307 A14 1.72212 0.00590 0.00000 -0.00253 -0.00153 1.72059 A15 1.72468 -0.00147 0.00000 -0.01192 -0.01165 1.71303 A16 2.08264 0.00091 0.00000 -0.01341 -0.01377 2.06887 A17 2.02544 0.00129 0.00000 0.01583 0.01453 2.03996 A18 2.04412 0.00318 0.00000 0.03976 0.03832 2.08244 A19 1.94884 -0.00005 0.00000 -0.00188 -0.00119 1.94765 A20 1.81072 0.00055 0.00000 0.00604 0.00585 1.81657 A21 1.97509 -0.00045 0.00000 -0.00134 -0.00215 1.97294 A22 1.86371 -0.00080 0.00000 -0.00528 -0.00539 1.85833 A23 1.94926 0.00039 0.00000 0.00409 0.00409 1.95335 A24 1.90723 0.00036 0.00000 -0.00187 -0.00143 1.90580 A25 1.94070 0.00133 0.00000 0.01117 0.01060 1.95130 A26 1.92177 0.00006 0.00000 0.00817 0.00782 1.92960 A27 1.88357 -0.00090 0.00000 -0.01708 -0.01647 1.86709 A28 1.93586 -0.00066 0.00000 0.00195 0.00224 1.93811 A29 1.90942 0.00048 0.00000 -0.00108 -0.00116 1.90826 A30 1.87038 -0.00038 0.00000 -0.00434 -0.00439 1.86599 A31 1.91120 0.00063 0.00000 -0.00666 -0.00670 1.90450 A32 2.08942 0.00098 0.00000 -0.03238 -0.03302 2.05641 A33 1.62885 0.00099 0.00000 -0.03047 -0.02938 1.59947 A34 1.87797 -0.00671 0.00000 -0.03994 -0.03939 1.83858 A35 2.02522 0.00168 0.00000 0.04935 0.04803 2.07326 A36 1.84801 0.00145 0.00000 0.01678 0.01497 1.86299 A37 1.99136 0.00093 0.00000 0.02806 0.02563 2.01699 A38 1.56043 0.00349 0.00000 0.05295 0.05305 1.61348 A39 1.53999 -0.00049 0.00000 0.00057 -0.00080 1.53920 A40 2.25420 -0.00668 0.00000 -0.08927 -0.09031 2.16390 A41 2.08455 0.00301 0.00000 0.03297 0.03199 2.11654 A42 1.88735 -0.00113 0.00000 -0.00636 -0.00458 1.88277 A43 2.08290 0.00155 0.00000 0.00890 0.00673 2.08963 A44 1.89441 -0.00101 0.00000 -0.00611 -0.00524 1.88917 A45 2.13878 -0.00035 0.00000 -0.00175 -0.00220 2.13658 A46 2.24956 0.00134 0.00000 0.00765 0.00721 2.25678 A47 1.88351 0.00008 0.00000 0.00243 0.00161 1.88512 A48 2.09717 -0.00082 0.00000 0.00500 0.00540 2.10257 A49 2.30237 0.00075 0.00000 -0.00737 -0.00696 2.29540 D1 -0.70545 0.00514 0.00000 0.03817 0.03796 -0.66750 D2 2.95845 -0.00270 0.00000 0.00329 0.00332 2.96177 D3 0.89109 0.00311 0.00000 0.05736 0.05684 0.94793 D4 1.84779 0.01646 0.00000 0.13718 0.13763 1.98542 D5 -0.77149 0.00862 0.00000 0.10230 0.10299 -0.66850 D6 -2.83885 0.01443 0.00000 0.15637 0.15651 -2.68234 D7 -0.09607 -0.00090 0.00000 0.01688 0.01728 -0.07879 D8 2.50331 0.01027 0.00000 0.10929 0.10962 2.61293 D9 -2.66355 -0.01196 0.00000 -0.08364 -0.08336 -2.74691 D10 -0.06417 -0.00079 0.00000 0.00876 0.00899 -0.05519 D11 2.87190 -0.00609 0.00000 -0.03349 -0.03335 2.83855 D12 -1.41035 -0.00675 0.00000 -0.03719 -0.03696 -1.44731 D13 0.65465 -0.00621 0.00000 -0.03639 -0.03616 0.61849 D14 -0.76275 0.00152 0.00000 -0.00334 -0.00328 -0.76602 D15 1.23820 0.00086 0.00000 -0.00703 -0.00689 1.23130 D16 -2.97999 0.00140 0.00000 -0.00623 -0.00609 -2.98608 D17 0.99704 0.00628 0.00000 0.01140 0.01164 1.00868 D18 2.99799 0.00563 0.00000 0.00771 0.00802 3.00601 D19 -1.22020 0.00617 0.00000 0.00851 0.00882 -1.21138 D20 -0.72773 -0.00254 0.00000 -0.05076 -0.05014 -0.77786 D21 1.35749 0.00034 0.00000 -0.01996 -0.01954 1.33795 D22 -2.70245 -0.00186 0.00000 -0.05887 -0.05694 -2.75939 D23 1.30581 -0.00158 0.00000 -0.02120 -0.02168 1.28413 D24 -2.89216 0.00131 0.00000 0.00960 0.00892 -2.88324 D25 -0.66891 -0.00090 0.00000 -0.02931 -0.02848 -0.69740 D26 -2.98353 0.00057 0.00000 -0.01138 -0.01168 -2.99521 D27 -0.89831 0.00345 0.00000 0.01941 0.01892 -0.87940 D28 1.32493 0.00125 0.00000 -0.01950 -0.01849 1.30644 D29 0.88379 -0.00400 0.00000 -0.06487 -0.06528 0.81851 D30 -1.70992 -0.01471 0.00000 -0.15077 -0.15219 -1.86211 D31 -3.12912 0.00113 0.00000 0.02361 0.02552 -3.10359 D32 0.56036 -0.00958 0.00000 -0.06228 -0.06138 0.49898 D33 -1.09115 -0.00610 0.00000 -0.04206 -0.04054 -1.13169 D34 2.59833 -0.01681 0.00000 -0.12796 -0.12744 2.47088 D35 -0.84709 0.00429 0.00000 0.05503 0.05584 -0.79125 D36 -2.99995 0.00417 0.00000 0.03904 0.03977 -2.96017 D37 1.24712 0.00510 0.00000 0.04954 0.05021 1.29733 D38 -3.12895 -0.00179 0.00000 -0.03909 -0.03896 3.11527 D39 1.00138 -0.00192 0.00000 -0.05508 -0.05503 0.94636 D40 -1.03474 -0.00098 0.00000 -0.04458 -0.04459 -1.07932 D41 1.34561 -0.00331 0.00000 -0.02793 -0.02805 1.31756 D42 -0.80724 -0.00343 0.00000 -0.04392 -0.04411 -0.85136 D43 -2.84336 -0.00250 0.00000 -0.03341 -0.03367 -2.87704 D44 1.08765 0.00335 0.00000 0.01370 0.01331 1.10096 D45 -1.05290 0.00015 0.00000 -0.01117 -0.01119 -1.06410 D46 -3.08765 0.00028 0.00000 -0.02065 -0.02022 -3.10787 D47 -0.99738 0.00275 0.00000 -0.00335 -0.00442 -1.00180 D48 -3.13794 -0.00044 0.00000 -0.02822 -0.02892 3.11633 D49 1.11051 -0.00032 0.00000 -0.03770 -0.03795 1.07256 D50 -3.01561 0.00048 0.00000 -0.01346 -0.01294 -3.02855 D51 1.12702 -0.00271 0.00000 -0.03833 -0.03744 1.08958 D52 -0.90772 -0.00259 0.00000 -0.04781 -0.04647 -0.95420 D53 0.13418 -0.00011 0.00000 -0.02523 -0.02444 0.10974 D54 2.27895 0.00045 0.00000 -0.00548 -0.00506 2.27389 D55 -1.94464 -0.00012 0.00000 -0.01030 -0.00982 -1.95446 D56 -2.08284 0.00001 0.00000 -0.02498 -0.02447 -2.10731 D57 0.06193 0.00056 0.00000 -0.00523 -0.00509 0.05684 D58 2.12153 0.00000 0.00000 -0.01006 -0.00985 2.11167 D59 2.14223 0.00054 0.00000 -0.01974 -0.01938 2.12285 D60 -1.99619 0.00109 0.00000 0.00001 0.00000 -1.99619 D61 0.06341 0.00053 0.00000 -0.00482 -0.00476 0.05865 D62 -0.00485 0.00043 0.00000 -0.00363 -0.00336 -0.00821 D63 -3.11737 0.00103 0.00000 0.00313 0.00328 -3.11409 D64 0.01741 -0.00063 0.00000 0.00034 0.00040 0.01782 D65 -3.14015 0.00037 0.00000 0.00367 0.00362 -3.13653 D66 -0.15027 -0.00132 0.00000 0.00966 0.01091 -0.13936 D67 -1.67984 -0.00262 0.00000 -0.01981 -0.01925 -1.69909 D68 2.14280 -0.00740 0.00000 -0.06655 -0.06587 2.07693 D69 1.78148 0.00209 0.00000 -0.01668 -0.01692 1.76456 D70 0.25191 0.00079 0.00000 -0.04615 -0.04709 0.20483 D71 -2.20863 -0.00400 0.00000 -0.09289 -0.09371 -2.30234 D72 -2.27304 0.00578 0.00000 0.07120 0.07226 -2.20078 D73 2.48058 0.00448 0.00000 0.04173 0.04210 2.52268 D74 0.02003 -0.00031 0.00000 -0.00501 -0.00452 0.01551 D75 -2.26323 0.00198 0.00000 0.05897 0.05903 -2.20420 D76 0.84687 0.00129 0.00000 0.05142 0.05156 0.89843 D77 -0.00968 -0.00009 0.00000 0.00522 0.00480 -0.00488 D78 3.10041 -0.00078 0.00000 -0.00233 -0.00267 3.09774 D79 2.23906 0.00395 0.00000 0.10390 0.10417 2.34323 D80 -0.93403 0.00327 0.00000 0.09635 0.09670 -0.83733 D81 1.80277 0.00075 0.00000 0.02218 0.02210 1.82486 D82 -1.32027 -0.00040 0.00000 0.01812 0.01822 -1.30205 D83 -0.02348 0.00058 0.00000 0.00302 0.00264 -0.02083 D84 3.13668 -0.00056 0.00000 -0.00103 -0.00124 3.13544 D85 -2.48478 -0.00487 0.00000 -0.05464 -0.05475 -2.53952 D86 0.67538 -0.00601 0.00000 -0.05870 -0.05863 0.61675 Item Value Threshold Converged? Maximum Force 0.024901 0.000015 NO RMS Force 0.004840 0.000010 NO Maximum Displacement 0.305997 0.000060 NO RMS Displacement 0.063251 0.000040 NO Predicted change in Energy=-2.354443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184494 1.107945 0.530535 2 6 0 0.113534 0.779162 0.155680 3 6 0 -0.434230 3.432966 0.464709 4 6 0 -1.483161 2.500200 0.642499 5 1 0 -2.010881 0.438626 0.292570 6 1 0 -2.508471 2.803024 0.429566 7 6 0 0.807641 1.642489 -0.884054 8 1 0 1.890211 1.489181 -0.876593 9 1 0 0.442988 1.248733 -1.846080 10 6 0 0.433286 3.149758 -0.772902 11 1 0 1.329819 3.778036 -0.765888 12 1 0 -0.155575 3.443573 -1.650988 13 1 0 -0.697925 4.483283 0.594922 14 1 0 0.461216 -0.253607 0.211667 15 8 0 3.318572 3.843397 1.513666 16 6 0 1.084358 3.316877 1.950221 17 6 0 1.822664 2.127676 2.040154 18 1 0 0.374404 3.553400 2.739117 19 1 0 1.570114 1.362067 2.764742 20 6 0 2.057649 4.404603 1.608338 21 8 0 1.853177 5.571882 1.396197 22 6 0 3.229979 2.451183 1.784668 23 8 0 4.216127 1.760976 1.762433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390501 0.000000 3 C 2.443962 2.727310 0.000000 4 C 1.428325 2.397582 1.414891 0.000000 5 H 1.089739 2.155886 3.388441 2.156624 0.000000 6 H 2.153230 3.323544 2.168072 1.090094 2.420070 7 C 2.501080 1.519265 2.562657 2.883367 3.282956 8 H 3.402817 2.174005 3.313671 3.835288 4.205845 9 H 2.883889 2.082325 3.298504 3.386627 3.354336 10 C 2.912930 2.565976 1.537684 2.469424 3.802554 11 H 3.889970 3.364801 2.178374 3.395479 4.840689 12 H 3.357510 3.230412 2.133995 2.812920 4.031041 13 H 3.410836 3.817318 1.090714 2.133419 4.263159 14 H 2.159598 1.091159 3.802193 3.398481 2.568462 15 O 5.359743 4.637449 3.918200 5.061595 6.441010 16 C 3.470242 3.256205 2.127518 2.994871 4.540114 17 C 3.515935 2.879385 3.046208 3.608419 4.539053 18 H 3.645305 3.799815 2.416883 2.992588 4.623526 19 H 3.555858 3.044438 3.687298 3.888669 4.448359 20 C 4.747747 4.362754 2.908854 4.134843 5.832080 21 O 5.468413 5.247419 3.267241 4.597220 6.519145 22 C 4.781706 3.893775 4.016543 4.849808 5.808903 23 O 5.577699 4.514076 5.109350 5.855133 6.533355 6 7 8 9 10 6 H 0.000000 7 C 3.750872 0.000000 8 H 4.772907 1.093397 0.000000 9 H 4.038006 1.101594 1.758458 0.000000 10 C 3.196888 1.557034 2.211537 2.183048 0.000000 11 H 4.136693 2.201634 2.359057 2.889750 1.094785 12 H 3.205484 2.181714 2.933356 2.283345 1.097325 13 H 2.475619 3.538956 4.222375 4.209809 2.220107 14 H 4.267261 2.217159 2.502728 2.547877 3.543028 15 O 6.017647 4.110697 3.646352 5.127295 3.746252 16 C 3.935081 3.303522 3.461321 4.370408 2.804857 17 C 4.669991 3.133156 2.986578 4.216498 3.299743 18 H 3.769358 4.119058 4.430804 5.132273 3.535629 19 H 4.915716 3.738142 3.657586 4.747939 4.123486 20 C 4.980363 3.924768 3.834397 4.949712 3.143803 21 O 5.255942 4.661846 4.672835 5.584855 3.547924 22 C 5.906768 3.693749 3.130932 4.732392 3.853655 23 O 6.934163 4.316909 3.528203 5.245982 4.760937 11 12 13 14 15 11 H 0.000000 12 H 1.761154 0.000000 13 H 2.541835 2.533625 0.000000 14 H 4.238423 4.185578 4.891689 0.000000 15 O 3.025852 4.716418 4.169628 5.161892 0.000000 16 C 2.765894 3.810800 2.524653 4.019854 2.336560 17 C 3.292485 4.389709 3.740448 3.296576 2.336371 18 H 3.639827 4.423343 2.571409 4.570431 3.202179 19 H 4.284857 5.177774 4.426524 3.218423 3.283183 20 C 2.561108 4.055262 2.937073 5.118419 1.383416 21 O 2.857691 4.224940 2.887076 6.105488 2.269106 22 C 3.446228 4.924485 4.579668 4.178070 1.421108 23 O 4.334941 5.796064 5.737765 4.534620 2.281220 16 17 18 19 20 16 C 0.000000 17 C 1.402634 0.000000 18 H 1.087353 2.149115 0.000000 19 H 2.172714 1.083958 2.496462 0.000000 20 C 1.499109 2.329395 2.199209 3.291198 0.000000 21 O 2.446032 3.504021 2.839801 4.435716 1.203890 22 C 2.319595 1.466447 3.206269 2.214017 2.285016 23 O 3.502009 2.437265 4.350348 2.857470 3.416363 21 22 23 21 O 0.000000 22 C 3.432966 0.000000 23 O 4.498963 1.203897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784008 -0.620441 -0.750589 2 6 0 1.932787 -1.426294 -0.002581 3 6 0 1.345775 1.236133 -0.074152 4 6 0 2.504746 0.780308 -0.745662 5 1 0 3.817443 -0.921894 -0.919913 6 1 0 3.355139 1.452829 -0.859033 7 6 0 1.428953 -0.904450 1.332333 8 1 0 0.554768 -1.462556 1.678503 9 1 0 2.245122 -1.134720 2.035435 10 6 0 1.174057 0.631575 1.329235 11 1 0 0.182839 0.866420 1.730344 12 1 0 1.907019 1.122812 1.981596 13 1 0 1.150546 2.307974 -0.126102 14 1 0 1.979319 -2.512869 -0.091002 15 8 0 -2.405979 0.178381 0.323076 16 6 0 -0.475483 0.555637 -0.938025 17 6 0 -0.720511 -0.825407 -0.945874 18 1 0 -0.251617 1.053100 -1.878637 19 1 0 -0.509077 -1.429377 -1.820792 20 6 0 -1.562260 1.182362 -0.117380 21 8 0 -1.719487 2.336790 0.185816 22 6 0 -1.941040 -1.070408 -0.170793 23 8 0 -2.531745 -2.087147 0.087424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2788346 0.6792911 0.5411209 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.9643746389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.46D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000394 0.001837 -0.002098 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.613668305 A.U. after 17 cycles NFock= 17 Conv=0.45D-09 -V/T= 2.0095 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 0.000219252 0.032169068 -0.022198041 2 6 0.007528639 -0.012079527 -0.004081478 3 6 0.007144182 0.011583744 0.001473593 4 6 0.009346954 -0.021628999 -0.027933893 5 1 0.002065013 -0.010288936 0.024419054 6 1 -0.002853698 0.005007862 0.024947380 7 6 0.003902976 0.003915949 0.006997724 8 1 -0.000658681 -0.000183687 -0.000236992 9 1 0.001686761 0.000313308 0.000359583 10 6 0.005573995 -0.004394371 0.005226071 11 1 -0.000873788 -0.000111325 -0.001226541 12 1 0.000471584 0.000825586 0.001322291 13 1 0.001395209 -0.000357442 -0.001484626 14 1 -0.002267150 0.000389775 -0.001548906 15 8 -0.002493262 -0.001635886 -0.002437534 16 6 -0.017471350 0.001231353 0.011075033 17 6 -0.010646206 0.002270206 0.010652837 18 1 -0.002494439 0.002104126 -0.004190496 19 1 0.001154708 -0.005760479 -0.007355628 20 6 -0.000953747 0.001731220 -0.007134615 21 8 0.001158951 -0.001770358 0.002540068 22 6 0.000588493 -0.005889835 -0.012783252 23 8 -0.001524396 0.002558649 0.003598370 ------------------------------------------------------------------- Cartesian Forces: Max 0.032169068 RMS 0.009238065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015540344 RMS 0.004028197 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04161 -0.00634 0.00080 0.00607 0.00623 Eigenvalues --- 0.00966 0.01173 0.01227 0.01657 0.01988 Eigenvalues --- 0.02182 0.02435 0.02519 0.02632 0.03108 Eigenvalues --- 0.03146 0.03243 0.03745 0.03922 0.04031 Eigenvalues --- 0.04211 0.04287 0.04574 0.04760 0.04922 Eigenvalues --- 0.05135 0.05805 0.06543 0.06895 0.07137 Eigenvalues --- 0.07262 0.07603 0.09560 0.10143 0.11185 Eigenvalues --- 0.13411 0.14062 0.16471 0.17532 0.19009 Eigenvalues --- 0.20091 0.20162 0.21332 0.21987 0.23796 Eigenvalues --- 0.24246 0.25036 0.25523 0.27664 0.27902 Eigenvalues --- 0.28426 0.28951 0.29027 0.29288 0.29360 Eigenvalues --- 0.29517 0.29572 0.29589 0.29780 0.29948 Eigenvalues --- 0.31543 0.75125 0.75920 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 A14 1 0.68012 0.52181 -0.14758 0.14034 -0.10994 R2 D79 D80 D71 D29 1 0.10830 0.10811 0.10225 -0.10131 -0.09415 RFO step: Lambda0=1.105497826D-03 Lambda=-4.12546111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.05867503 RMS(Int)= 0.00297018 Iteration 2 RMS(Cart)= 0.00465122 RMS(Int)= 0.00052768 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00052767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62767 0.00023 0.00000 0.00515 0.00505 2.63272 R2 2.69914 -0.00984 0.00000 -0.04464 -0.04400 2.65514 R3 2.05931 -0.00058 0.00000 -0.00112 -0.00112 2.05819 R4 2.87099 0.00024 0.00000 -0.00239 -0.00249 2.86851 R5 2.06199 -0.00117 0.00000 -0.00194 -0.00194 2.06005 R6 5.44125 -0.01341 0.00000 -0.22833 -0.22860 5.21265 R7 2.67376 0.00012 0.00000 -0.01022 -0.00955 2.66421 R8 2.90580 0.00051 0.00000 -0.01023 -0.01048 2.89532 R9 2.06115 -0.00086 0.00000 -0.00182 -0.00182 2.05933 R10 4.02043 -0.01554 0.00000 0.08433 0.08448 4.10491 R11 2.05998 -0.00080 0.00000 -0.00164 -0.00164 2.05834 R12 2.06622 -0.00063 0.00000 0.00073 0.00073 2.06695 R13 2.08171 -0.00098 0.00000 -0.00235 -0.00235 2.07936 R14 2.94237 0.00227 0.00000 0.00279 0.00230 2.94467 R15 2.06884 -0.00079 0.00000 -0.00072 -0.00072 2.06812 R16 2.07364 -0.00109 0.00000 -0.00015 -0.00015 2.07350 R17 2.61428 -0.00096 0.00000 0.00514 0.00552 2.61980 R18 2.68551 -0.00062 0.00000 -0.01109 -0.01125 2.67426 R19 2.65059 0.00153 0.00000 -0.00439 -0.00455 2.64605 R20 2.05480 -0.00095 0.00000 -0.00553 -0.00553 2.04927 R21 2.83291 -0.00016 0.00000 -0.00464 -0.00423 2.82867 R22 2.04838 -0.00112 0.00000 -0.00163 -0.00163 2.04675 R23 2.77118 -0.00092 0.00000 0.00574 0.00525 2.77643 R24 2.27502 -0.00236 0.00000 -0.00193 -0.00193 2.27309 R25 2.27504 -0.00278 0.00000 -0.00229 -0.00229 2.27275 A1 2.03399 0.00379 0.00000 0.02095 0.02002 2.05401 A2 2.09880 0.00046 0.00000 -0.00170 -0.00330 2.09550 A3 2.04568 0.00031 0.00000 0.02007 0.01873 2.06441 A4 2.06760 0.00042 0.00000 0.00482 0.00505 2.07265 A5 2.10297 0.00152 0.00000 -0.00556 -0.00571 2.09726 A6 1.84100 -0.00979 0.00000 -0.03613 -0.03689 1.80411 A7 2.01239 0.00089 0.00000 0.00533 0.00512 2.01752 A8 1.48126 0.00319 0.00000 0.04075 0.04146 1.52271 A9 1.79318 0.00128 0.00000 -0.00749 -0.00791 1.78527 A10 1.98009 0.00094 0.00000 0.02808 0.02720 2.00729 A11 2.02706 0.00288 0.00000 0.02374 0.02227 2.04933 A12 1.98827 -0.00851 0.00000 -0.07490 -0.07457 1.91370 A13 1.99307 0.00056 0.00000 0.00775 0.00678 1.99986 A14 1.72059 0.00446 0.00000 -0.00405 -0.00386 1.71673 A15 1.71303 -0.00137 0.00000 0.00171 0.00196 1.71498 A16 2.06887 0.00170 0.00000 -0.00023 -0.00020 2.06867 A17 2.03996 0.00061 0.00000 0.02713 0.02563 2.06559 A18 2.08244 0.00180 0.00000 0.00813 0.00636 2.08880 A19 1.94765 0.00012 0.00000 0.00067 0.00101 1.94866 A20 1.81657 0.00050 0.00000 0.01046 0.01019 1.82676 A21 1.97294 -0.00052 0.00000 -0.00608 -0.00621 1.96673 A22 1.85833 -0.00055 0.00000 -0.00332 -0.00335 1.85498 A23 1.95335 0.00061 0.00000 0.00135 0.00119 1.95454 A24 1.90580 -0.00019 0.00000 -0.00243 -0.00219 1.90361 A25 1.95130 0.00079 0.00000 0.00857 0.00824 1.95955 A26 1.92960 0.00009 0.00000 0.00640 0.00612 1.93571 A27 1.86709 -0.00080 0.00000 -0.01297 -0.01256 1.85454 A28 1.93811 0.00018 0.00000 0.00285 0.00305 1.94115 A29 1.90826 0.00001 0.00000 -0.00137 -0.00146 1.90681 A30 1.86599 -0.00037 0.00000 -0.00480 -0.00483 1.86115 A31 1.90450 0.00167 0.00000 0.00088 0.00092 1.90542 A32 2.05641 -0.00091 0.00000 -0.04415 -0.04442 2.01199 A33 1.59947 0.00105 0.00000 -0.00454 -0.00413 1.59534 A34 1.83858 -0.00401 0.00000 -0.01637 -0.01637 1.82221 A35 2.07326 0.00179 0.00000 0.02961 0.02913 2.10239 A36 1.86299 0.00031 0.00000 0.00207 0.00061 1.86359 A37 2.01699 0.00100 0.00000 0.02422 0.02366 2.04065 A38 1.61348 0.00249 0.00000 0.05428 0.05452 1.66800 A39 1.53920 -0.00092 0.00000 0.00338 0.00254 1.54174 A40 2.16390 -0.00566 0.00000 -0.08500 -0.08575 2.07815 A41 2.11654 0.00227 0.00000 0.01684 0.01598 2.13252 A42 1.88277 -0.00028 0.00000 -0.00178 -0.00018 1.88259 A43 2.08963 0.00110 0.00000 0.00649 0.00512 2.09476 A44 1.88917 -0.00115 0.00000 -0.00157 -0.00103 1.88814 A45 2.13658 -0.00003 0.00000 -0.00374 -0.00402 2.13256 A46 2.25678 0.00116 0.00000 0.00512 0.00484 2.26162 A47 1.88512 -0.00052 0.00000 0.00066 -0.00015 1.88497 A48 2.10257 -0.00021 0.00000 0.00379 0.00419 2.10677 A49 2.29540 0.00075 0.00000 -0.00439 -0.00399 2.29141 D1 -0.66750 0.00521 0.00000 0.02276 0.02282 -0.64468 D2 2.96177 -0.00145 0.00000 0.01082 0.01112 2.97289 D3 0.94793 0.00366 0.00000 0.05211 0.05229 1.00023 D4 1.98542 0.01524 0.00000 0.11401 0.11379 2.09921 D5 -0.66850 0.00857 0.00000 0.10207 0.10209 -0.56641 D6 -2.68234 0.01369 0.00000 0.14336 0.14327 -2.53907 D7 -0.07879 -0.00070 0.00000 0.01055 0.01059 -0.06821 D8 2.61293 0.00921 0.00000 0.09323 0.09411 2.70704 D9 -2.74691 -0.01042 0.00000 -0.07158 -0.07241 -2.81932 D10 -0.05519 -0.00051 0.00000 0.01110 0.01112 -0.04407 D11 2.83855 -0.00539 0.00000 -0.02109 -0.02096 2.81759 D12 -1.44731 -0.00570 0.00000 -0.01893 -0.01878 -1.46609 D13 0.61849 -0.00589 0.00000 -0.01850 -0.01834 0.60015 D14 -0.76602 0.00112 0.00000 -0.01274 -0.01275 -0.77878 D15 1.23130 0.00081 0.00000 -0.01058 -0.01058 1.22072 D16 -2.98608 0.00062 0.00000 -0.01015 -0.01014 -2.99623 D17 1.00868 0.00403 0.00000 -0.00208 -0.00180 1.00688 D18 3.00601 0.00371 0.00000 0.00008 0.00037 3.00638 D19 -1.21138 0.00352 0.00000 0.00051 0.00081 -1.21057 D20 -0.77786 -0.00172 0.00000 -0.03075 -0.03060 -0.80847 D21 1.33795 0.00050 0.00000 -0.01438 -0.01400 1.32395 D22 -2.75939 -0.00131 0.00000 -0.04053 -0.03887 -2.79827 D23 1.28413 -0.00089 0.00000 -0.01658 -0.01706 1.26707 D24 -2.88324 0.00132 0.00000 -0.00021 -0.00046 -2.88369 D25 -0.69740 -0.00048 0.00000 -0.02636 -0.02533 -0.72273 D26 -2.99521 0.00069 0.00000 -0.00270 -0.00321 -2.99842 D27 -0.87940 0.00291 0.00000 0.01367 0.01340 -0.86600 D28 1.30644 0.00110 0.00000 -0.01248 -0.01148 1.29497 D29 0.81851 -0.00423 0.00000 -0.04644 -0.04689 0.77161 D30 -1.86211 -0.01407 0.00000 -0.13604 -0.13655 -1.99866 D31 -3.10359 0.00092 0.00000 0.02406 0.02482 -3.07877 D32 0.49898 -0.00891 0.00000 -0.06555 -0.06483 0.43414 D33 -1.13169 -0.00502 0.00000 -0.01135 -0.01115 -1.14283 D34 2.47088 -0.01486 0.00000 -0.10095 -0.10081 2.37008 D35 -0.79125 0.00509 0.00000 0.05210 0.05250 -0.73875 D36 -2.96017 0.00421 0.00000 0.03745 0.03780 -2.92238 D37 1.29733 0.00505 0.00000 0.04717 0.04747 1.34481 D38 3.11527 -0.00103 0.00000 -0.02407 -0.02392 3.09136 D39 0.94636 -0.00190 0.00000 -0.03872 -0.03862 0.90773 D40 -1.07932 -0.00106 0.00000 -0.02901 -0.02894 -1.10827 D41 1.31756 -0.00183 0.00000 -0.02599 -0.02595 1.29161 D42 -0.85136 -0.00271 0.00000 -0.04064 -0.04065 -0.89201 D43 -2.87704 -0.00187 0.00000 -0.03093 -0.03097 -2.90801 D44 1.10096 0.00203 0.00000 -0.00774 -0.00760 1.09336 D45 -1.06410 -0.00044 0.00000 -0.02291 -0.02270 -1.08680 D46 -3.10787 -0.00115 0.00000 -0.04408 -0.04344 3.13188 D47 -1.00180 0.00194 0.00000 -0.00570 -0.00640 -1.00820 D48 3.11633 -0.00053 0.00000 -0.02087 -0.02151 3.09482 D49 1.07256 -0.00124 0.00000 -0.04205 -0.04224 1.03032 D50 -3.02855 0.00065 0.00000 -0.01321 -0.01300 -3.04155 D51 1.08958 -0.00182 0.00000 -0.02838 -0.02811 1.06147 D52 -0.95420 -0.00253 0.00000 -0.04955 -0.04884 -1.00304 D53 0.10974 -0.00020 0.00000 -0.02804 -0.02748 0.08226 D54 2.27389 0.00062 0.00000 -0.01131 -0.01099 2.26290 D55 -1.95446 0.00029 0.00000 -0.01635 -0.01601 -1.97046 D56 -2.10731 -0.00045 0.00000 -0.02507 -0.02474 -2.13205 D57 0.05684 0.00038 0.00000 -0.00834 -0.00826 0.04858 D58 2.11167 0.00005 0.00000 -0.01337 -0.01327 2.09841 D59 2.12285 -0.00001 0.00000 -0.02023 -0.01993 2.10292 D60 -1.99619 0.00081 0.00000 -0.00350 -0.00345 -1.99964 D61 0.05865 0.00048 0.00000 -0.00853 -0.00846 0.05019 D62 -0.00821 0.00035 0.00000 -0.00119 -0.00111 -0.00932 D63 -3.11409 0.00109 0.00000 0.00390 0.00391 -3.11017 D64 0.01782 -0.00074 0.00000 -0.00686 -0.00682 0.01100 D65 -3.13653 0.00033 0.00000 -0.00197 -0.00195 -3.13848 D66 -0.13936 -0.00096 0.00000 0.00957 0.01062 -0.12874 D67 -1.69909 -0.00148 0.00000 -0.02792 -0.02732 -1.72642 D68 2.07693 -0.00614 0.00000 -0.06009 -0.05928 2.01765 D69 1.76456 0.00112 0.00000 -0.00819 -0.00816 1.75640 D70 0.20483 0.00061 0.00000 -0.04569 -0.04610 0.15872 D71 -2.30234 -0.00406 0.00000 -0.07785 -0.07806 -2.38040 D72 -2.20078 0.00455 0.00000 0.05663 0.05707 -2.14371 D73 2.52268 0.00404 0.00000 0.01913 0.01912 2.54180 D74 0.01551 -0.00063 0.00000 -0.01303 -0.01283 0.00268 D75 -2.20420 0.00338 0.00000 0.06950 0.06946 -2.13474 D76 0.89843 0.00254 0.00000 0.06369 0.06368 0.96211 D77 -0.00488 0.00018 0.00000 0.00904 0.00889 0.00401 D78 3.09774 -0.00065 0.00000 0.00322 0.00312 3.10086 D79 2.34323 0.00392 0.00000 0.07481 0.07489 2.41813 D80 -0.83733 0.00309 0.00000 0.06899 0.06912 -0.76821 D81 1.82486 0.00095 0.00000 0.03799 0.03791 1.86277 D82 -1.30205 -0.00027 0.00000 0.03226 0.03224 -1.26981 D83 -0.02083 0.00087 0.00000 0.01264 0.01248 -0.00835 D84 3.13544 -0.00035 0.00000 0.00691 0.00682 -3.14093 D85 -2.53952 -0.00422 0.00000 -0.02344 -0.02336 -2.56289 D86 0.61675 -0.00544 0.00000 -0.02917 -0.02903 0.58772 Item Value Threshold Converged? Maximum Force 0.015540 0.000015 NO RMS Force 0.004028 0.000010 NO Maximum Displacement 0.264500 0.000060 NO RMS Displacement 0.061815 0.000040 NO Predicted change in Energy=-1.868893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118956 1.134477 0.560546 2 6 0 0.180857 0.817187 0.172279 3 6 0 -0.458167 3.457253 0.412844 4 6 0 -1.461985 2.494488 0.643219 5 1 0 -1.919531 0.407197 0.432537 6 1 0 -2.509832 2.771164 0.534222 7 6 0 0.858053 1.674622 -0.881467 8 1 0 1.944258 1.546709 -0.868796 9 1 0 0.510158 1.263402 -1.840964 10 6 0 0.446179 3.174744 -0.791231 11 1 0 1.324994 3.826894 -0.781166 12 1 0 -0.135035 3.444548 -1.681931 13 1 0 -0.729068 4.505060 0.540414 14 1 0 0.539057 -0.209829 0.245207 15 8 0 3.284941 3.769577 1.469072 16 6 0 1.046554 3.331541 1.974436 17 6 0 1.739681 2.116696 2.040485 18 1 0 0.317797 3.590659 2.734538 19 1 0 1.478974 1.341625 2.750689 20 6 0 2.049219 4.381814 1.610831 21 8 0 1.889641 5.557055 1.410241 22 6 0 3.150488 2.385290 1.730480 23 8 0 4.102728 1.653255 1.668694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393175 0.000000 3 C 2.419452 2.726934 0.000000 4 C 1.405039 2.394588 1.409837 0.000000 5 H 1.089148 2.155796 3.382132 2.147212 0.000000 6 H 2.148016 3.344971 2.166744 1.089226 2.438675 7 C 2.505938 1.517949 2.566214 2.894724 3.323845 8 H 3.405325 2.173850 3.326324 3.845383 4.233300 9 H 2.904804 2.088227 3.290940 3.402365 3.435882 10 C 2.905106 2.560629 1.532140 2.482234 3.841031 11 H 3.875847 3.358041 2.177604 3.401680 4.867684 12 H 3.366487 3.231239 2.119589 2.840727 4.108638 13 H 3.393118 3.816267 1.089752 2.142460 4.268644 14 H 2.157685 1.090132 3.803952 3.387612 2.541746 15 O 5.211860 4.475893 3.901797 4.984094 6.282240 16 C 3.393466 3.212348 2.172225 2.960670 4.441498 17 C 3.365528 2.758414 3.045791 3.513651 4.347150 18 H 3.580968 3.778369 2.451567 2.956828 4.520982 19 H 3.404244 2.933998 3.700530 3.797337 4.218628 20 C 4.656784 4.273965 2.928647 4.102052 5.739071 21 O 5.415980 5.188337 3.303963 4.604459 6.479717 22 C 4.600155 3.702113 3.988441 4.740144 5.594873 23 O 5.363124 4.280110 5.062937 5.720603 6.272826 6 7 8 9 10 6 H 0.000000 7 C 3.814345 0.000000 8 H 4.827698 1.093784 0.000000 9 H 4.127371 1.100349 1.755568 0.000000 10 C 3.264614 1.558253 2.213765 2.181573 0.000000 11 H 4.189355 2.204625 2.364405 2.891128 1.094402 12 H 3.317294 2.181653 2.930263 2.280124 1.097246 13 H 2.485468 3.542892 4.228994 4.208918 2.219060 14 H 4.273824 2.218627 2.510183 2.554085 3.540927 15 O 5.954004 3.975381 3.493451 4.993664 3.677141 16 C 3.877644 3.307128 3.474978 4.372894 2.834423 17 C 4.555822 3.083909 2.971641 4.159986 3.288043 18 H 3.675385 4.127780 4.450520 5.136959 3.552537 19 H 4.781933 3.699863 3.655027 4.693400 4.119732 20 C 4.953608 3.867728 3.767942 4.899806 3.129961 21 O 5.280527 4.624866 4.613011 5.559566 3.550418 22 C 5.798202 3.547192 2.985706 4.580959 3.780946 23 O 6.801668 4.126947 3.333046 5.037484 4.662243 11 12 13 14 15 11 H 0.000000 12 H 1.757626 0.000000 13 H 2.534887 2.533057 0.000000 14 H 4.238663 4.186016 4.891366 0.000000 15 O 2.984669 4.661619 4.185165 4.987323 0.000000 16 C 2.813583 3.844209 2.566398 3.973549 2.336160 17 C 3.325425 4.374257 3.748228 3.174467 2.333743 18 H 3.664754 4.442027 2.597352 4.548564 3.230689 19 H 4.321374 5.164826 4.446132 3.093201 3.286185 20 C 2.560095 4.060999 2.979910 5.022818 1.386339 21 O 2.848605 4.257173 2.953122 6.036417 2.268347 22 C 3.423304 4.853991 4.578278 3.969917 1.415155 23 O 4.294453 5.691577 5.722941 4.265811 2.277596 16 17 18 19 20 16 C 0.000000 17 C 1.400227 0.000000 18 H 1.084427 2.162413 0.000000 19 H 2.179294 1.083095 2.531156 0.000000 20 C 1.496870 2.326193 2.210535 3.296545 0.000000 21 O 2.445817 3.500823 2.844497 4.442443 1.202868 22 C 2.319794 1.469225 3.238083 2.219014 2.283247 23 O 3.500046 2.436596 4.383521 2.855155 3.415447 21 22 23 21 O 0.000000 22 C 3.428174 0.000000 23 O 4.494908 1.202686 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692705 -0.617375 -0.747799 2 6 0 1.835005 -1.414985 0.006592 3 6 0 1.364865 1.270950 -0.023354 4 6 0 2.477863 0.771024 -0.729717 5 1 0 3.683050 -0.982872 -1.015888 6 1 0 3.320271 1.427581 -0.943480 7 6 0 1.348076 -0.897961 1.348141 8 1 0 0.456613 -1.433235 1.687463 9 1 0 2.150982 -1.156911 2.054578 10 6 0 1.140197 0.646335 1.357528 11 1 0 0.153400 0.910814 1.749952 12 1 0 1.878034 1.106644 2.026603 13 1 0 1.181056 2.344036 -0.070886 14 1 0 1.861409 -2.499703 -0.098653 15 8 0 -2.351746 0.135334 0.324777 16 6 0 -0.467430 0.597906 -0.976384 17 6 0 -0.659698 -0.788989 -0.990120 18 1 0 -0.218590 1.127437 -1.889433 19 1 0 -0.430075 -1.394675 -1.858171 20 6 0 -1.560217 1.177249 -0.133295 21 8 0 -1.761195 2.320747 0.181205 22 6 0 -1.847904 -1.087339 -0.179086 23 8 0 -2.384175 -2.129833 0.089378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587869 0.7100950 0.5614300 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.8599006205 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002196 0.003090 -0.004071 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.631446846 A.U. after 16 cycles NFock= 16 Conv=0.55D-09 -V/T= 2.0094 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 0.002407955 0.010581200 -0.022816700 2 6 0.006780875 -0.008384138 -0.000848181 3 6 0.006243013 0.008929107 0.002218016 4 6 0.004271964 -0.004026462 -0.024378023 5 1 0.003251886 -0.007122387 0.022040423 6 1 -0.000908622 0.003873556 0.022395605 7 6 0.002404379 0.004011879 0.006147722 8 1 -0.000523754 -0.000199616 0.000036886 9 1 0.001328906 0.000071282 -0.000051310 10 6 0.004804807 -0.003368825 0.004520125 11 1 -0.000713287 0.000049561 -0.000881804 12 1 0.000648248 0.000707042 0.000561467 13 1 0.000479632 -0.000294533 -0.001280241 14 1 -0.001917121 0.000182602 -0.001279794 15 8 -0.002071847 -0.000920255 -0.003084650 16 6 -0.011489702 0.000069168 0.008548832 17 6 -0.011468406 0.001909110 0.008809672 18 1 -0.002256253 0.002321525 -0.003372638 19 1 0.000787137 -0.004977149 -0.006476065 20 6 -0.001636331 0.000464669 -0.006164608 21 8 0.000834878 -0.000561816 0.002590785 22 6 -0.001256095 -0.004539346 -0.009914793 23 8 -0.000002263 0.001223826 0.002679275 ------------------------------------------------------------------- Cartesian Forces: Max 0.024378023 RMS 0.007017744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013408902 RMS 0.003453145 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04159 -0.00206 0.00113 0.00621 0.00622 Eigenvalues --- 0.00953 0.01155 0.01292 0.01622 0.01964 Eigenvalues --- 0.02128 0.02371 0.02506 0.02590 0.03082 Eigenvalues --- 0.03134 0.03225 0.03724 0.03906 0.04026 Eigenvalues --- 0.04186 0.04263 0.04426 0.04742 0.04859 Eigenvalues --- 0.05073 0.05778 0.06456 0.06893 0.07006 Eigenvalues --- 0.07243 0.07584 0.09516 0.10148 0.11154 Eigenvalues --- 0.13375 0.13998 0.16552 0.17486 0.19250 Eigenvalues --- 0.20088 0.20529 0.21288 0.22005 0.23714 Eigenvalues --- 0.24263 0.25025 0.25534 0.27708 0.27910 Eigenvalues --- 0.28426 0.28950 0.29025 0.29289 0.29359 Eigenvalues --- 0.29517 0.29573 0.29593 0.29778 0.29945 Eigenvalues --- 0.31667 0.75126 0.75924 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.67309 -0.52658 0.14880 -0.14132 -0.12082 D79 A14 D80 D71 D29 1 -0.10800 0.10767 -0.10196 0.10192 0.09617 RFO step: Lambda0=4.533363417D-04 Lambda=-3.55007503D-02. 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)= 0.06378694 RMS(Int)= 0.00350313 Iteration 2 RMS(Cart)= 0.00570067 RMS(Int)= 0.00054727 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00054726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 -0.00243 0.00000 -0.01426 -0.01487 2.61785 R2 2.65514 0.00393 0.00000 0.02899 0.02895 2.68409 R3 2.05819 -0.00022 0.00000 -0.00135 -0.00135 2.05684 R4 2.86851 0.00051 0.00000 -0.00017 -0.00010 2.86841 R5 2.06005 -0.00089 0.00000 -0.00177 -0.00177 2.05828 R6 5.21265 -0.01245 0.00000 -0.23585 -0.23610 4.97655 R7 2.66421 -0.00116 0.00000 -0.01643 -0.01586 2.64835 R8 2.89532 0.00101 0.00000 -0.00495 -0.00515 2.89018 R9 2.05933 -0.00055 0.00000 -0.00135 -0.00135 2.05798 R10 4.10491 -0.01287 0.00000 0.06176 0.06211 4.16702 R11 2.05834 -0.00038 0.00000 -0.00161 -0.00161 2.05673 R12 2.06695 -0.00050 0.00000 0.00052 0.00052 2.06748 R13 2.07936 -0.00040 0.00000 -0.00133 -0.00133 2.07803 R14 2.94467 0.00279 0.00000 0.00125 0.00106 2.94573 R15 2.06812 -0.00055 0.00000 -0.00067 -0.00067 2.06745 R16 2.07350 -0.00063 0.00000 -0.00028 -0.00028 2.07322 R17 2.61980 -0.00100 0.00000 0.00393 0.00426 2.62407 R18 2.67426 -0.00023 0.00000 -0.00696 -0.00721 2.66705 R19 2.64605 0.00078 0.00000 -0.01209 -0.01177 2.63427 R20 2.04927 -0.00029 0.00000 -0.00293 -0.00293 2.04634 R21 2.82867 -0.00070 0.00000 -0.00745 -0.00699 2.82169 R22 2.04675 -0.00087 0.00000 -0.00254 -0.00254 2.04421 R23 2.77643 -0.00057 0.00000 0.00385 0.00336 2.77979 R24 2.27309 -0.00109 0.00000 -0.00072 -0.00072 2.27237 R25 2.27275 -0.00088 0.00000 -0.00056 -0.00056 2.27218 A1 2.05401 0.00176 0.00000 0.00699 0.00594 2.05995 A2 2.09550 0.00050 0.00000 0.00961 0.00885 2.10435 A3 2.06441 0.00093 0.00000 0.00985 0.00913 2.07354 A4 2.07265 0.00074 0.00000 0.01105 0.01149 2.08414 A5 2.09726 0.00049 0.00000 -0.00542 -0.00610 2.09116 A6 1.80411 -0.00781 0.00000 -0.03904 -0.04013 1.76398 A7 2.01752 0.00112 0.00000 0.00305 0.00308 2.02059 A8 1.52271 0.00211 0.00000 0.04269 0.04317 1.56588 A9 1.78527 0.00115 0.00000 -0.01648 -0.01655 1.76872 A10 2.00729 0.00091 0.00000 0.02413 0.02365 2.03094 A11 2.04933 0.00169 0.00000 0.01826 0.01652 2.06586 A12 1.91370 -0.00710 0.00000 -0.07112 -0.07065 1.84305 A13 1.99986 0.00073 0.00000 0.00725 0.00663 2.00649 A14 1.71673 0.00333 0.00000 -0.00055 -0.00087 1.71586 A15 1.71498 -0.00076 0.00000 0.00106 0.00146 1.71644 A16 2.06867 0.00045 0.00000 -0.00462 -0.00441 2.06426 A17 2.06559 0.00070 0.00000 0.00920 0.00805 2.07364 A18 2.08880 0.00173 0.00000 0.01891 0.01769 2.10649 A19 1.94866 -0.00042 0.00000 -0.00323 -0.00289 1.94577 A20 1.82676 0.00008 0.00000 0.00755 0.00733 1.83409 A21 1.96673 0.00077 0.00000 0.00033 0.00014 1.96688 A22 1.85498 -0.00026 0.00000 -0.00251 -0.00253 1.85245 A23 1.95454 -0.00020 0.00000 0.00002 -0.00016 1.95439 A24 1.90361 -0.00001 0.00000 -0.00183 -0.00156 1.90205 A25 1.95955 0.00075 0.00000 0.00773 0.00722 1.96676 A26 1.93571 -0.00025 0.00000 0.00157 0.00143 1.93714 A27 1.85454 -0.00022 0.00000 -0.00693 -0.00651 1.84803 A28 1.94115 -0.00001 0.00000 0.00272 0.00296 1.94412 A29 1.90681 0.00004 0.00000 -0.00173 -0.00169 1.90511 A30 1.86115 -0.00037 0.00000 -0.00455 -0.00463 1.85652 A31 1.90542 0.00090 0.00000 -0.00169 -0.00164 1.90377 A32 2.01199 -0.00085 0.00000 -0.04096 -0.04122 1.97077 A33 1.59534 0.00138 0.00000 0.00042 0.00064 1.59598 A34 1.82221 -0.00436 0.00000 -0.02239 -0.02208 1.80013 A35 2.10239 0.00146 0.00000 0.02833 0.02836 2.13075 A36 1.86359 0.00085 0.00000 0.00529 0.00363 1.86722 A37 2.04065 0.00036 0.00000 0.01430 0.01369 2.05434 A38 1.66800 0.00345 0.00000 0.06038 0.06046 1.72846 A39 1.54174 -0.00112 0.00000 -0.00029 -0.00141 1.54032 A40 2.07815 -0.00578 0.00000 -0.09590 -0.09676 1.98139 A41 2.13252 0.00254 0.00000 0.02358 0.02288 2.15540 A42 1.88259 -0.00087 0.00000 -0.00231 -0.00069 1.88190 A43 2.09476 0.00082 0.00000 0.00387 0.00196 2.09672 A44 1.88814 -0.00084 0.00000 -0.00201 -0.00133 1.88681 A45 2.13256 0.00005 0.00000 -0.00187 -0.00221 2.13034 A46 2.26162 0.00077 0.00000 0.00368 0.00334 2.26496 A47 1.88497 -0.00004 0.00000 0.00062 -0.00013 1.88484 A48 2.10677 -0.00034 0.00000 0.00278 0.00315 2.10992 A49 2.29141 0.00038 0.00000 -0.00343 -0.00306 2.28836 D1 -0.64468 0.00445 0.00000 0.02087 0.02064 -0.62404 D2 2.97289 -0.00132 0.00000 -0.00022 -0.00046 2.97242 D3 1.00023 0.00270 0.00000 0.05191 0.05126 1.05149 D4 2.09921 0.01341 0.00000 0.09553 0.09566 2.19487 D5 -0.56641 0.00764 0.00000 0.07443 0.07456 -0.49185 D6 -2.53907 0.01165 0.00000 0.12657 0.12628 -2.41278 D7 -0.06821 -0.00041 0.00000 0.01254 0.01266 -0.05555 D8 2.70704 0.00837 0.00000 0.08526 0.08562 2.79266 D9 -2.81932 -0.00909 0.00000 -0.06072 -0.06096 -2.88028 D10 -0.04407 -0.00032 0.00000 0.01201 0.01201 -0.03206 D11 2.81759 -0.00422 0.00000 -0.02014 -0.02012 2.79747 D12 -1.46609 -0.00467 0.00000 -0.02041 -0.02038 -1.48647 D13 0.60015 -0.00423 0.00000 -0.01778 -0.01765 0.58250 D14 -0.77878 0.00114 0.00000 -0.00239 -0.00242 -0.78120 D15 1.22072 0.00069 0.00000 -0.00265 -0.00268 1.21804 D16 -2.99623 0.00112 0.00000 -0.00003 0.00005 -2.99617 D17 1.00688 0.00349 0.00000 -0.00003 0.00041 1.00729 D18 3.00638 0.00304 0.00000 -0.00030 0.00015 3.00653 D19 -1.21057 0.00348 0.00000 0.00233 0.00288 -1.20768 D20 -0.80847 -0.00243 0.00000 -0.05598 -0.05628 -0.86475 D21 1.32395 0.00011 0.00000 -0.03068 -0.03049 1.29346 D22 -2.79827 -0.00159 0.00000 -0.05860 -0.05674 -2.85500 D23 1.26707 -0.00175 0.00000 -0.03711 -0.03806 1.22901 D24 -2.88369 0.00079 0.00000 -0.01181 -0.01227 -2.89596 D25 -0.72273 -0.00091 0.00000 -0.03973 -0.03852 -0.76125 D26 -2.99842 -0.00008 0.00000 -0.02550 -0.02662 -3.02504 D27 -0.86600 0.00246 0.00000 -0.00020 -0.00083 -0.86683 D28 1.29497 0.00076 0.00000 -0.02812 -0.02708 1.26789 D29 0.77161 -0.00380 0.00000 -0.04402 -0.04402 0.72760 D30 -1.99866 -0.01247 0.00000 -0.11557 -0.11623 -2.11489 D31 -3.07877 0.00092 0.00000 0.02506 0.02610 -3.05266 D32 0.43414 -0.00775 0.00000 -0.04649 -0.04610 0.38804 D33 -1.14283 -0.00397 0.00000 -0.01220 -0.01122 -1.15406 D34 2.37008 -0.01264 0.00000 -0.08375 -0.08343 2.28665 D35 -0.73875 0.00380 0.00000 0.03966 0.03985 -0.69890 D36 -2.92238 0.00345 0.00000 0.02903 0.02930 -2.89307 D37 1.34481 0.00414 0.00000 0.03752 0.03771 1.38251 D38 3.09136 -0.00117 0.00000 -0.03170 -0.03164 3.05972 D39 0.90773 -0.00153 0.00000 -0.04233 -0.04219 0.86554 D40 -1.10827 -0.00084 0.00000 -0.03384 -0.03379 -1.14206 D41 1.29161 -0.00218 0.00000 -0.03449 -0.03456 1.25705 D42 -0.89201 -0.00254 0.00000 -0.04512 -0.04511 -0.93712 D43 -2.90801 -0.00184 0.00000 -0.03663 -0.03671 -2.94472 D44 1.09336 0.00189 0.00000 -0.02075 -0.02017 1.07320 D45 -1.08680 -0.00031 0.00000 -0.03921 -0.03876 -1.12556 D46 3.13188 -0.00039 0.00000 -0.05057 -0.04964 3.08223 D47 -1.00820 0.00190 0.00000 -0.02067 -0.02080 -1.02900 D48 3.09482 -0.00031 0.00000 -0.03912 -0.03939 3.05543 D49 1.03032 -0.00038 0.00000 -0.05049 -0.05028 0.98004 D50 -3.04155 0.00053 0.00000 -0.02831 -0.02782 -3.06937 D51 1.06147 -0.00167 0.00000 -0.04677 -0.04641 1.01506 D52 -1.00304 -0.00174 0.00000 -0.05813 -0.05730 -1.06033 D53 0.08226 -0.00001 0.00000 -0.01512 -0.01461 0.06765 D54 2.26290 0.00021 0.00000 -0.00507 -0.00485 2.25805 D55 -1.97046 -0.00023 0.00000 -0.01011 -0.00982 -1.98028 D56 -2.13205 0.00008 0.00000 -0.01102 -0.01067 -2.14272 D57 0.04858 0.00031 0.00000 -0.00097 -0.00091 0.04767 D58 2.09841 -0.00013 0.00000 -0.00601 -0.00588 2.09252 D59 2.10292 0.00053 0.00000 -0.00677 -0.00648 2.09644 D60 -1.99964 0.00075 0.00000 0.00327 0.00329 -1.99635 D61 0.05019 0.00032 0.00000 -0.00176 -0.00169 0.04850 D62 -0.00932 0.00002 0.00000 -0.01102 -0.01095 -0.02027 D63 -3.11017 0.00064 0.00000 -0.00654 -0.00654 -3.11672 D64 0.01100 -0.00029 0.00000 0.00809 0.00815 0.01914 D65 -3.13848 0.00033 0.00000 0.00457 0.00455 -3.13393 D66 -0.12874 -0.00066 0.00000 0.02733 0.02867 -0.10007 D67 -1.72642 -0.00180 0.00000 -0.01320 -0.01272 -1.73913 D68 2.01765 -0.00575 0.00000 -0.05189 -0.05119 1.96646 D69 1.75640 0.00155 0.00000 0.01575 0.01618 1.77258 D70 0.15872 0.00040 0.00000 -0.02478 -0.02520 0.13352 D71 -2.38040 -0.00355 0.00000 -0.06346 -0.06368 -2.44408 D72 -2.14371 0.00465 0.00000 0.07442 0.07527 -2.06843 D73 2.54180 0.00351 0.00000 0.03388 0.03388 2.57569 D74 0.00268 -0.00044 0.00000 -0.00480 -0.00459 -0.00191 D75 -2.13474 0.00310 0.00000 0.06627 0.06623 -2.06852 D76 0.96211 0.00239 0.00000 0.06116 0.06118 1.02329 D77 0.00401 0.00027 0.00000 0.00985 0.00967 0.01367 D78 3.10086 -0.00044 0.00000 0.00474 0.00462 3.10548 D79 2.41813 0.00379 0.00000 0.07333 0.07336 2.49149 D80 -0.76821 0.00308 0.00000 0.06822 0.06832 -0.69989 D81 1.86277 0.00126 0.00000 0.02346 0.02334 1.88611 D82 -1.26981 0.00056 0.00000 0.02744 0.02740 -1.24241 D83 -0.00835 0.00047 0.00000 -0.00172 -0.00192 -0.01027 D84 -3.14093 -0.00023 0.00000 0.00226 0.00214 -3.13879 D85 -2.56289 -0.00410 0.00000 -0.04752 -0.04745 -2.61033 D86 0.58772 -0.00480 0.00000 -0.04354 -0.04339 0.54433 Item Value Threshold Converged? Maximum Force 0.013409 0.000015 NO RMS Force 0.003453 0.000010 NO Maximum Displacement 0.254121 0.000060 NO RMS Displacement 0.067611 0.000040 NO Predicted change in Energy=-1.544336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041288 1.138554 0.591342 2 6 0 0.253594 0.854597 0.189203 3 6 0 -0.478958 3.484368 0.371850 4 6 0 -1.437058 2.501225 0.653847 5 1 0 -1.811119 0.369650 0.562387 6 1 0 -2.498792 2.740178 0.640516 7 6 0 0.909692 1.716154 -0.874407 8 1 0 1.999302 1.620184 -0.851845 9 1 0 0.584678 1.285168 -1.832445 10 6 0 0.453697 3.205288 -0.807718 11 1 0 1.310888 3.885056 -0.798913 12 1 0 -0.122617 3.446031 -1.709678 13 1 0 -0.756572 4.529477 0.501011 14 1 0 0.638916 -0.160035 0.280843 15 8 0 3.241262 3.681304 1.404296 16 6 0 1.008309 3.345488 1.993940 17 6 0 1.644470 2.106063 2.042440 18 1 0 0.272974 3.643790 2.730770 19 1 0 1.369019 1.320268 2.732972 20 6 0 2.039289 4.349649 1.596061 21 8 0 1.927502 5.530851 1.400518 22 6 0 3.055562 2.309716 1.680238 23 8 0 3.968253 1.532404 1.587951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385304 0.000000 3 C 2.422238 2.735998 0.000000 4 C 1.420357 2.405323 1.401445 0.000000 5 H 1.088435 2.153481 3.392996 2.166079 0.000000 6 H 2.166088 3.366709 2.169270 1.088374 2.469494 7 C 2.507661 1.517896 2.570620 2.908458 3.358610 8 H 3.399992 2.171958 3.333824 3.853818 4.252434 9 H 2.922329 2.093339 3.290399 3.427515 3.509022 10 C 2.909251 2.561179 1.529416 2.491351 3.879100 11 H 3.874122 3.358262 2.175957 3.402456 4.894706 12 H 3.385721 3.234628 2.112158 2.864728 4.180603 13 H 3.404054 3.823925 1.089039 2.144814 4.291852 14 H 2.146119 1.089197 3.813082 3.395748 2.522401 15 O 5.046456 4.288692 3.865846 4.882872 6.099378 16 C 3.322453 3.167208 2.205091 2.913494 4.342134 17 C 3.202352 2.633475 3.033074 3.402963 4.140868 18 H 3.546921 3.773531 2.480991 2.922888 4.445821 19 H 3.229425 2.816343 3.697735 3.686664 3.965905 20 C 4.561858 4.169333 2.930694 4.048385 5.633339 21 O 5.362906 5.112396 3.322243 4.588726 6.427888 22 C 4.397898 3.491645 3.947723 4.612352 5.357055 23 O 5.122876 4.026737 5.006670 5.570327 5.983721 6 7 8 9 10 6 H 0.000000 7 C 3.867994 0.000000 8 H 4.869742 1.094061 0.000000 9 H 4.211934 1.099646 1.753560 0.000000 10 C 3.321280 1.558813 2.214361 2.180386 0.000000 11 H 4.230410 2.206988 2.367775 2.890500 1.094047 12 H 3.415824 2.180784 2.927821 2.276987 1.097100 13 H 2.501276 3.547252 4.229545 4.215391 2.220586 14 H 4.287868 2.219911 2.510540 2.560769 3.541845 15 O 5.866626 3.806642 3.298614 4.824459 3.590281 16 C 3.807613 3.300283 3.472353 4.366418 2.859465 17 C 4.419742 3.033138 2.956158 4.100215 3.278664 18 H 3.587250 4.137449 4.462098 5.146182 3.570132 19 H 4.621091 3.657990 3.652140 4.632436 4.114317 20 C 4.908935 3.783450 3.666582 4.823027 3.098680 21 O 5.287488 4.556658 4.513492 5.502822 3.529398 22 C 5.667202 3.388700 2.828885 4.415191 3.709674 23 O 6.646730 3.930873 3.136412 4.817553 4.570544 11 12 13 14 15 11 H 0.000000 12 H 1.754187 0.000000 13 H 2.525763 2.542224 0.000000 14 H 4.240304 4.188773 4.897691 0.000000 15 O 2.936322 4.589975 4.185451 4.773912 0.000000 16 C 2.860545 3.873744 2.597205 3.919164 2.333781 17 C 3.368884 4.358498 3.743520 3.041309 2.332028 18 H 3.687023 4.462419 2.610791 4.539288 3.251410 19 H 4.365287 5.145969 4.449585 2.955890 3.293199 20 C 2.546039 4.051947 3.008041 4.901845 1.388596 21 O 2.815378 4.268815 3.002685 5.941406 2.268657 22 C 3.416398 4.783678 4.566211 3.728023 1.411340 23 O 4.277111 5.592096 5.699812 3.956939 2.275965 16 17 18 19 20 16 C 0.000000 17 C 1.393997 0.000000 18 H 1.082875 2.172419 0.000000 19 H 2.185817 1.081750 2.569061 0.000000 20 C 1.493173 2.321382 2.214874 3.304387 0.000000 21 O 2.443946 3.495903 2.840427 4.451555 1.202485 22 C 2.315703 1.471002 3.259780 2.220740 2.280619 23 O 3.494763 2.436311 4.406707 2.848173 3.414357 21 22 23 21 O 0.000000 22 C 3.424393 0.000000 23 O 4.493036 1.202387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595223 -0.646655 -0.734706 2 6 0 1.727348 -1.404623 0.034284 3 6 0 1.372797 1.308178 0.007951 4 6 0 2.437300 0.764854 -0.723949 5 1 0 3.537481 -1.066316 -1.082161 6 1 0 3.273346 1.388553 -1.034729 7 6 0 1.253809 -0.867115 1.372513 8 1 0 0.340424 -1.369006 1.705384 9 1 0 2.037713 -1.152240 2.089046 10 6 0 1.102067 0.684286 1.377833 11 1 0 0.123114 0.988137 1.760279 12 1 0 1.847215 1.116541 2.057198 13 1 0 1.199380 2.381729 -0.050529 14 1 0 1.715882 -2.488606 -0.071530 15 8 0 -2.281404 0.089589 0.334483 16 6 0 -0.458284 0.631875 -1.017809 17 6 0 -0.591417 -0.755676 -1.032200 18 1 0 -0.200885 1.194235 -1.906693 19 1 0 -0.334564 -1.371244 -1.883837 20 6 0 -1.550149 1.165829 -0.150462 21 8 0 -1.794122 2.299115 0.169087 22 6 0 -1.744373 -1.106185 -0.188589 23 8 0 -2.225103 -2.172503 0.089976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380806 0.7483083 0.5861167 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.7650191392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001729 0.003644 -0.004388 Ang= 0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.646208194 A.U. after 16 cycles NFock= 16 Conv=0.43D-09 -V/T= 2.0094 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 -0.006568533 0.018563686 -0.020361083 2 6 0.010123494 -0.006470494 0.000545065 3 6 0.004722722 0.006303152 0.001847267 4 6 0.004085402 -0.014554985 -0.023265207 5 1 0.003934123 -0.004426794 0.019909767 6 1 0.000820697 0.003607821 0.020010025 7 6 0.001474789 0.003992376 0.005332986 8 1 -0.000327448 -0.000147371 0.000071887 9 1 0.001171092 -0.000062557 0.000023416 10 6 0.004118002 -0.002753171 0.004431277 11 1 -0.000495128 0.000046398 -0.000698337 12 1 0.000454177 0.000726109 0.000290856 13 1 -0.000209503 -0.000137271 -0.001394005 14 1 -0.001393619 -0.000386954 -0.001745964 15 8 -0.001574455 -0.000631757 -0.002901627 16 6 -0.008418960 0.001804649 0.007606738 17 6 -0.008414587 -0.000797394 0.007122558 18 1 -0.002066113 0.001955218 -0.003083741 19 1 0.000310894 -0.003913609 -0.004958685 20 6 -0.001445511 0.000196238 -0.005477528 21 8 0.000834155 -0.000119933 0.002677548 22 6 -0.001394318 -0.003659614 -0.008056652 23 8 0.000258629 0.000866255 0.002073440 ------------------------------------------------------------------- Cartesian Forces: Max 0.023265207 RMS 0.006785726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011374759 RMS 0.002912663 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04126 -0.00219 0.00114 0.00619 0.00623 Eigenvalues --- 0.00955 0.01165 0.01321 0.01639 0.01931 Eigenvalues --- 0.02213 0.02391 0.02483 0.02608 0.03087 Eigenvalues --- 0.03112 0.03202 0.03714 0.03877 0.04014 Eigenvalues --- 0.04102 0.04244 0.04322 0.04738 0.04796 Eigenvalues --- 0.05027 0.05746 0.06363 0.06859 0.06889 Eigenvalues --- 0.07232 0.07561 0.09465 0.10144 0.11121 Eigenvalues --- 0.13317 0.13894 0.16570 0.17438 0.19382 Eigenvalues --- 0.20060 0.20883 0.21233 0.22015 0.23649 Eigenvalues --- 0.24269 0.25008 0.25545 0.27740 0.27912 Eigenvalues --- 0.28426 0.28951 0.29023 0.29289 0.29356 Eigenvalues --- 0.29517 0.29574 0.29597 0.29775 0.29940 Eigenvalues --- 0.31735 0.75125 0.75922 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 0.66510 0.55196 -0.14218 0.13565 0.11526 A14 D79 D71 D80 D29 1 -0.10586 0.10095 -0.09826 0.09522 -0.09389 RFO step: Lambda0=5.846306935D-04 Lambda=-2.81485793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.06119914 RMS(Int)= 0.00283303 Iteration 2 RMS(Cart)= 0.00453664 RMS(Int)= 0.00050695 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00050694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61785 0.00238 0.00000 0.01488 0.01438 2.63222 R2 2.68409 -0.00656 0.00000 -0.03357 -0.03365 2.65044 R3 2.05684 -0.00018 0.00000 -0.00086 -0.00086 2.05598 R4 2.86841 -0.00026 0.00000 -0.00195 -0.00183 2.86657 R5 2.05828 -0.00028 0.00000 -0.00118 -0.00118 2.05711 R6 4.97655 -0.01069 0.00000 -0.22751 -0.22763 4.74892 R7 2.64835 0.00034 0.00000 -0.00748 -0.00706 2.64129 R8 2.89018 0.00021 0.00000 -0.00985 -0.00992 2.88026 R9 2.05798 -0.00024 0.00000 -0.00092 -0.00092 2.05707 R10 4.16702 -0.00904 0.00000 0.10890 0.10900 4.27602 R11 2.05673 -0.00025 0.00000 -0.00034 -0.00034 2.05639 R12 2.06748 -0.00031 0.00000 0.00064 0.00064 2.06811 R13 2.07803 -0.00034 0.00000 -0.00113 -0.00113 2.07690 R14 2.94573 0.00110 0.00000 0.00396 0.00402 2.94975 R15 2.06745 -0.00036 0.00000 -0.00074 -0.00074 2.06671 R16 2.07322 -0.00032 0.00000 0.00114 0.00114 2.07435 R17 2.62407 -0.00015 0.00000 0.00759 0.00780 2.63186 R18 2.66705 0.00028 0.00000 -0.00790 -0.00818 2.65887 R19 2.63427 0.00132 0.00000 -0.00500 -0.00489 2.62938 R20 2.04634 -0.00016 0.00000 -0.00293 -0.00293 2.04340 R21 2.82169 -0.00031 0.00000 -0.00904 -0.00863 2.81306 R22 2.04421 -0.00040 0.00000 -0.00122 -0.00122 2.04299 R23 2.77979 -0.00035 0.00000 0.00618 0.00579 2.78558 R24 2.27237 -0.00063 0.00000 -0.00052 -0.00052 2.27185 R25 2.27218 -0.00052 0.00000 -0.00031 -0.00031 2.27188 A1 2.05995 0.00169 0.00000 0.01417 0.01354 2.07350 A2 2.10435 0.00032 0.00000 -0.00265 -0.00412 2.10023 A3 2.07354 0.00029 0.00000 0.01337 0.01201 2.08555 A4 2.08414 0.00014 0.00000 -0.00686 -0.00665 2.07749 A5 2.09116 0.00098 0.00000 0.00185 0.00145 2.09261 A6 1.76398 -0.00645 0.00000 -0.02286 -0.02303 1.74095 A7 2.02059 0.00059 0.00000 0.00707 0.00724 2.02783 A8 1.56588 0.00241 0.00000 0.03837 0.03850 1.60438 A9 1.76872 0.00044 0.00000 -0.01794 -0.01804 1.75067 A10 2.03094 0.00083 0.00000 0.01513 0.01433 2.04527 A11 2.06586 0.00122 0.00000 0.01719 0.01582 2.08167 A12 1.84305 -0.00566 0.00000 -0.05620 -0.05564 1.78740 A13 2.00649 0.00025 0.00000 0.01004 0.00961 2.01609 A14 1.71586 0.00291 0.00000 -0.01431 -0.01488 1.70098 A15 1.71644 -0.00076 0.00000 0.00313 0.00357 1.72001 A16 2.06426 0.00123 0.00000 0.00480 0.00523 2.06950 A17 2.07364 0.00039 0.00000 0.02098 0.01944 2.09307 A18 2.10649 0.00046 0.00000 -0.00413 -0.00598 2.10051 A19 1.94577 -0.00021 0.00000 -0.00142 -0.00120 1.94457 A20 1.83409 0.00025 0.00000 0.00605 0.00582 1.83992 A21 1.96688 0.00001 0.00000 0.00089 0.00090 1.96778 A22 1.85245 -0.00032 0.00000 -0.00276 -0.00276 1.84970 A23 1.95439 0.00028 0.00000 -0.00064 -0.00079 1.95360 A24 1.90205 -0.00002 0.00000 -0.00197 -0.00184 1.90020 A25 1.96676 0.00015 0.00000 0.00454 0.00434 1.97110 A26 1.93714 0.00000 0.00000 0.00250 0.00230 1.93944 A27 1.84803 -0.00012 0.00000 -0.00431 -0.00403 1.84399 A28 1.94412 0.00023 0.00000 0.00391 0.00409 1.94821 A29 1.90511 0.00008 0.00000 -0.00337 -0.00346 1.90165 A30 1.85652 -0.00039 0.00000 -0.00441 -0.00443 1.85209 A31 1.90377 0.00095 0.00000 -0.00027 -0.00030 1.90347 A32 1.97077 -0.00120 0.00000 -0.04253 -0.04277 1.92800 A33 1.59598 0.00114 0.00000 -0.00484 -0.00458 1.59140 A34 1.80013 -0.00296 0.00000 -0.01551 -0.01522 1.78491 A35 2.13075 0.00112 0.00000 0.02656 0.02647 2.15722 A36 1.86722 0.00045 0.00000 0.00448 0.00305 1.87027 A37 2.05434 0.00037 0.00000 0.01313 0.01246 2.06680 A38 1.72846 0.00230 0.00000 0.05730 0.05705 1.78551 A39 1.54032 -0.00077 0.00000 0.00589 0.00527 1.54560 A40 1.98139 -0.00472 0.00000 -0.09468 -0.09511 1.88628 A41 2.15540 0.00170 0.00000 0.01512 0.01439 2.16978 A42 1.88190 -0.00029 0.00000 -0.00259 -0.00123 1.88067 A43 2.09672 0.00051 0.00000 0.00527 0.00407 2.10079 A44 1.88681 -0.00073 0.00000 -0.00183 -0.00120 1.88561 A45 2.13034 0.00007 0.00000 -0.00324 -0.00355 2.12679 A46 2.26496 0.00064 0.00000 0.00496 0.00465 2.26961 A47 1.88484 -0.00038 0.00000 -0.00001 -0.00059 1.88425 A48 2.10992 -0.00011 0.00000 0.00308 0.00337 2.11329 A49 2.28836 0.00049 0.00000 -0.00312 -0.00284 2.28552 D1 -0.62404 0.00339 0.00000 0.00849 0.00840 -0.61564 D2 2.97242 -0.00098 0.00000 0.00164 0.00155 2.97397 D3 1.05149 0.00247 0.00000 0.03844 0.03840 1.08989 D4 2.19487 0.01137 0.00000 0.09687 0.09677 2.29165 D5 -0.49185 0.00701 0.00000 0.09002 0.08992 -0.40193 D6 -2.41278 0.01046 0.00000 0.12682 0.12677 -2.28601 D7 -0.05555 -0.00021 0.00000 0.02112 0.02111 -0.03444 D8 2.79266 0.00756 0.00000 0.10011 0.10119 2.89386 D9 -2.88028 -0.00805 0.00000 -0.06264 -0.06346 -2.94373 D10 -0.03206 -0.00028 0.00000 0.01635 0.01663 -0.01543 D11 2.79747 -0.00353 0.00000 -0.01649 -0.01641 2.78106 D12 -1.48647 -0.00386 0.00000 -0.01705 -0.01699 -1.50346 D13 0.58250 -0.00373 0.00000 -0.01519 -0.01509 0.56741 D14 -0.78120 0.00077 0.00000 -0.01104 -0.01111 -0.79231 D15 1.21804 0.00043 0.00000 -0.01160 -0.01168 1.20636 D16 -2.99617 0.00057 0.00000 -0.00974 -0.00979 -3.00596 D17 1.00729 0.00251 0.00000 -0.01140 -0.01108 0.99621 D18 3.00653 0.00217 0.00000 -0.01195 -0.01166 2.99488 D19 -1.20768 0.00231 0.00000 -0.01009 -0.00976 -1.21744 D20 -0.86475 -0.00116 0.00000 -0.03858 -0.03941 -0.90416 D21 1.29346 0.00059 0.00000 -0.01827 -0.01820 1.27527 D22 -2.85500 -0.00035 0.00000 -0.03212 -0.03091 -2.88591 D23 1.22901 -0.00117 0.00000 -0.03951 -0.04056 1.18845 D24 -2.89596 0.00059 0.00000 -0.01919 -0.01935 -2.91531 D25 -0.76125 -0.00036 0.00000 -0.03304 -0.03206 -0.79331 D26 -3.02504 0.00002 0.00000 -0.02546 -0.02665 -3.05169 D27 -0.86683 0.00177 0.00000 -0.00514 -0.00544 -0.87226 D28 1.26789 0.00082 0.00000 -0.01899 -0.01815 1.24974 D29 0.72760 -0.00285 0.00000 -0.04001 -0.04017 0.68743 D30 -2.11489 -0.01076 0.00000 -0.12495 -0.12505 -2.23993 D31 -3.05266 0.00085 0.00000 0.02996 0.03050 -3.02216 D32 0.38804 -0.00706 0.00000 -0.05498 -0.05438 0.33366 D33 -1.15406 -0.00327 0.00000 0.00467 0.00513 -1.14893 D34 2.28665 -0.01118 0.00000 -0.08028 -0.07975 2.20690 D35 -0.69890 0.00317 0.00000 0.03516 0.03534 -0.66356 D36 -2.89307 0.00275 0.00000 0.02447 0.02463 -2.86844 D37 1.38251 0.00327 0.00000 0.03083 0.03096 1.41348 D38 3.05972 -0.00075 0.00000 -0.03497 -0.03487 3.02484 D39 0.86554 -0.00116 0.00000 -0.04566 -0.04558 0.81996 D40 -1.14206 -0.00064 0.00000 -0.03930 -0.03925 -1.18131 D41 1.25705 -0.00144 0.00000 -0.03379 -0.03367 1.22339 D42 -0.93712 -0.00186 0.00000 -0.04448 -0.04437 -0.98149 D43 -2.94472 -0.00133 0.00000 -0.03812 -0.03804 -2.98276 D44 1.07320 0.00113 0.00000 -0.03823 -0.03714 1.03605 D45 -1.12556 -0.00036 0.00000 -0.05144 -0.05080 -1.17636 D46 3.08223 -0.00060 0.00000 -0.06128 -0.06015 3.02208 D47 -1.02900 0.00091 0.00000 -0.03013 -0.03005 -1.05904 D48 3.05543 -0.00057 0.00000 -0.04333 -0.04370 3.01173 D49 0.98004 -0.00081 0.00000 -0.05317 -0.05306 0.92698 D50 -3.06937 0.00014 0.00000 -0.03789 -0.03730 -3.10667 D51 1.01506 -0.00134 0.00000 -0.05109 -0.05096 0.96410 D52 -1.06033 -0.00159 0.00000 -0.06093 -0.06031 -1.12064 D53 0.06765 -0.00011 0.00000 -0.01353 -0.01312 0.05453 D54 2.25805 0.00018 0.00000 -0.00356 -0.00333 2.25472 D55 -1.98028 -0.00011 0.00000 -0.00874 -0.00849 -1.98877 D56 -2.14272 -0.00006 0.00000 -0.01181 -0.01158 -2.15430 D57 0.04767 0.00024 0.00000 -0.00184 -0.00179 0.04589 D58 2.09252 -0.00006 0.00000 -0.00702 -0.00695 2.08558 D59 2.09644 0.00018 0.00000 -0.00680 -0.00657 2.08987 D60 -1.99635 0.00048 0.00000 0.00318 0.00322 -1.99313 D61 0.04850 0.00018 0.00000 -0.00200 -0.00194 0.04656 D62 -0.02027 -0.00009 0.00000 -0.01072 -0.01066 -0.03093 D63 -3.11672 0.00035 0.00000 -0.00873 -0.00871 -3.12543 D64 0.01914 -0.00024 0.00000 0.00640 0.00645 0.02559 D65 -3.13393 0.00025 0.00000 0.00249 0.00249 -3.13144 D66 -0.10007 -0.00013 0.00000 0.03533 0.03652 -0.06355 D67 -1.73913 -0.00110 0.00000 -0.01355 -0.01313 -1.75226 D68 1.96646 -0.00443 0.00000 -0.04468 -0.04411 1.92235 D69 1.77258 0.00117 0.00000 0.01226 0.01259 1.78518 D70 0.13352 0.00020 0.00000 -0.03663 -0.03705 0.09647 D71 -2.44408 -0.00313 0.00000 -0.06776 -0.06803 -2.51211 D72 -2.06843 0.00376 0.00000 0.07294 0.07376 -1.99468 D73 2.57569 0.00279 0.00000 0.02405 0.02411 2.59979 D74 -0.00191 -0.00054 0.00000 -0.00708 -0.00687 -0.00878 D75 -2.06852 0.00298 0.00000 0.06484 0.06490 -2.00361 D76 1.02329 0.00248 0.00000 0.06233 0.06244 1.08573 D77 0.01367 0.00040 0.00000 0.01111 0.01093 0.02460 D78 3.10548 -0.00011 0.00000 0.00860 0.00846 3.11394 D79 2.49149 0.00320 0.00000 0.07516 0.07517 2.56666 D80 -0.69989 0.00270 0.00000 0.07265 0.07271 -0.62718 D81 1.88611 0.00079 0.00000 0.02164 0.02171 1.90781 D82 -1.24241 0.00024 0.00000 0.02603 0.02614 -1.21627 D83 -0.01027 0.00050 0.00000 0.00074 0.00054 -0.00974 D84 -3.13879 -0.00005 0.00000 0.00513 0.00497 -3.13382 D85 -2.61033 -0.00316 0.00000 -0.03305 -0.03303 -2.64336 D86 0.54433 -0.00371 0.00000 -0.02866 -0.02860 0.51574 Item Value Threshold Converged? Maximum Force 0.011375 0.000015 NO RMS Force 0.002913 0.000010 NO Maximum Displacement 0.238699 0.000060 NO RMS Displacement 0.064182 0.000040 NO Predicted change in Energy=-1.234029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985567 1.158189 0.608949 2 6 0 0.324639 0.893917 0.216871 3 6 0 -0.514937 3.502380 0.327471 4 6 0 -1.424302 2.489841 0.645916 5 1 0 -1.713979 0.352348 0.670073 6 1 0 -2.487531 2.709221 0.720647 7 6 0 0.961310 1.759236 -0.854080 8 1 0 2.053601 1.702897 -0.816240 9 1 0 0.667804 1.303932 -1.810355 10 6 0 0.452038 3.234363 -0.819790 11 1 0 1.281574 3.947011 -0.810672 12 1 0 -0.114178 3.437561 -1.737972 13 1 0 -0.808212 4.542239 0.460262 14 1 0 0.733086 -0.108768 0.329950 15 8 0 3.204160 3.593426 1.338430 16 6 0 0.984846 3.357644 2.015619 17 6 0 1.565593 2.093530 2.043405 18 1 0 0.246008 3.692581 2.730599 19 1 0 1.274730 1.303910 2.722141 20 6 0 2.039346 4.316012 1.584906 21 8 0 1.977401 5.502269 1.399804 22 6 0 2.971636 2.235497 1.624169 23 8 0 3.841939 1.416197 1.495076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392912 0.000000 3 C 2.407479 2.742481 0.000000 4 C 1.402552 2.406210 1.397708 0.000000 5 H 1.087980 2.157464 3.387887 2.157168 0.000000 6 H 2.161961 3.384881 2.162132 1.088195 2.481087 7 C 2.508394 1.516926 2.571754 2.911170 3.385195 8 H 3.400649 2.170502 3.338203 3.853958 4.269399 9 H 2.933924 2.096550 3.286693 3.437522 3.568042 10 C 2.901466 2.562925 1.524166 2.494646 3.900940 11 H 3.864295 3.360499 2.172675 3.400993 4.907906 12 H 3.385689 3.237915 2.104962 2.880541 4.228071 13 H 3.391955 3.827903 1.088554 2.150900 4.291809 14 H 2.153320 1.088574 3.820728 3.392186 2.513252 15 O 4.900646 4.103277 3.855128 4.808340 5.927848 16 C 3.270910 3.121109 2.262772 2.903991 4.257459 17 C 3.072612 2.513019 3.042678 3.324080 3.958958 18 H 3.527225 3.762649 2.527891 2.929577 4.386852 19 H 3.097702 2.710562 3.710879 3.605817 3.748177 20 C 4.480450 4.064784 2.960996 4.026594 5.534889 21 O 5.317487 5.036653 3.370639 4.605938 6.378126 22 C 4.225011 3.284344 3.929708 4.510647 5.139215 23 O 4.914936 3.778622 4.969691 5.441238 5.716697 6 7 8 9 10 6 H 0.000000 7 C 3.908547 0.000000 8 H 4.898631 1.094397 0.000000 9 H 4.282166 1.099050 1.751534 0.000000 10 C 3.360028 1.560939 2.215943 2.180444 0.000000 11 H 4.252436 2.211518 2.373205 2.891703 1.093654 12 H 3.494007 2.180530 2.925391 2.273567 1.097701 13 H 2.499574 3.550184 4.228627 4.221488 2.222004 14 H 4.297218 2.223388 2.517865 2.565325 3.546466 15 O 5.792998 3.633418 3.088768 4.646475 3.515823 16 C 3.762288 3.284909 3.449616 4.353886 2.887668 17 C 4.307735 2.978645 2.927169 4.034967 3.277101 18 H 3.532583 4.135142 4.450426 5.148186 3.585760 19 H 4.487258 3.618689 3.644992 4.572951 4.116885 20 C 4.880711 3.694308 3.548813 4.741471 3.077673 21 O 5.310179 4.485837 4.399078 5.444833 3.520899 22 C 5.553671 3.226446 2.661212 4.239270 3.649526 23 O 6.506446 3.732858 2.936415 4.584060 4.489517 11 12 13 14 15 11 H 0.000000 12 H 1.751442 0.000000 13 H 2.517295 2.556214 0.000000 14 H 4.248671 4.191731 4.901474 0.000000 15 O 2.905167 4.527683 4.215513 4.563932 0.000000 16 C 2.902295 3.911992 2.652820 3.862755 2.332281 17 C 3.414939 4.350501 3.759982 2.911892 2.330575 18 H 3.698341 4.490311 2.643431 4.522235 3.270876 19 H 4.412119 5.135576 4.465592 2.830479 3.298369 20 C 2.539522 4.055966 3.069949 4.781203 1.392721 21 O 2.790915 4.299229 3.092578 5.846080 2.269887 22 C 3.422578 4.719237 4.578535 3.490227 1.407013 23 O 4.275156 5.494486 5.697971 3.653491 2.274121 16 17 18 19 20 16 C 0.000000 17 C 1.391410 0.000000 18 H 1.081323 2.184148 0.000000 19 H 2.191125 1.081103 2.600786 0.000000 20 C 1.488608 2.318208 2.217507 3.309184 0.000000 21 O 2.442092 3.493323 2.836143 4.457414 1.202209 22 C 2.315120 1.474065 3.282731 2.225508 2.280186 23 O 3.493302 2.437457 4.431609 2.847605 3.415602 21 22 23 21 O 0.000000 22 C 3.422082 0.000000 23 O 4.492390 1.202225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515329 -0.662693 -0.711704 2 6 0 1.610277 -1.397939 0.050199 3 6 0 1.405663 1.336882 0.040823 4 6 0 2.426680 0.737018 -0.701658 5 1 0 3.401284 -1.140342 -1.124785 6 1 0 3.247169 1.335739 -1.092169 7 6 0 1.147464 -0.841422 1.383299 8 1 0 0.205359 -1.298350 1.701673 9 1 0 1.902656 -1.165255 2.113180 10 6 0 1.071851 0.717655 1.392936 11 1 0 0.104753 1.071986 1.760700 12 1 0 1.824445 1.106857 2.090841 13 1 0 1.256190 2.412667 -0.031935 14 1 0 1.558484 -2.479378 -0.062944 15 8 0 -2.216821 0.052870 0.342360 16 6 0 -0.454458 0.663742 -1.057799 17 6 0 -0.535492 -0.725238 -1.071592 18 1 0 -0.185733 1.256082 -1.921615 19 1 0 -0.257312 -1.343707 -1.913552 20 6 0 -1.542397 1.158331 -0.170261 21 8 0 -1.828167 2.281031 0.150967 22 6 0 -1.653026 -1.119038 -0.194718 23 8 0 -2.081091 -2.203910 0.097104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248940 0.7827446 0.6079870 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.3062046367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001553 0.004439 -0.002476 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.657837110 A.U. after 15 cycles NFock= 15 Conv=0.97D-09 -V/T= 2.0093 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 -0.000678297 0.001325496 -0.019719410 2 6 0.005225114 -0.000786909 0.003871491 3 6 0.005466629 0.004134604 0.002445376 4 6 -0.000845351 -0.001321847 -0.019236563 5 1 0.003806417 -0.002288090 0.016939508 6 1 0.001806524 0.002172329 0.017009136 7 6 0.000919996 0.003395941 0.003437294 8 1 -0.000453735 -0.000279628 -0.000159002 9 1 0.001058503 0.000048589 -0.000126570 10 6 0.003019090 -0.002212630 0.003019909 11 1 -0.000218819 -0.000032820 -0.000540878 12 1 0.000566052 0.000643484 0.000107841 13 1 -0.000677175 -0.000311916 -0.001361327 14 1 -0.001332126 -0.000339052 -0.001628965 15 8 -0.001413543 -0.000605323 -0.002655177 16 6 -0.005746869 0.002472962 0.005624530 17 6 -0.007203803 -0.002826558 0.004900241 18 1 -0.002040980 0.001504505 -0.002427544 19 1 0.000592369 -0.002806547 -0.003505525 20 6 -0.001802413 -0.000364253 -0.004933025 21 8 0.000953323 0.000238416 0.002586186 22 6 -0.001250665 -0.002234669 -0.005158891 23 8 0.000249754 0.000473917 0.001511366 ------------------------------------------------------------------- Cartesian Forces: Max 0.019719410 RMS 0.005090862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009385284 RMS 0.002366395 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04119 0.00018 0.00198 0.00622 0.00627 Eigenvalues --- 0.00964 0.01134 0.01281 0.01752 0.01896 Eigenvalues --- 0.02184 0.02322 0.02462 0.02573 0.03053 Eigenvalues --- 0.03096 0.03179 0.03656 0.03862 0.03892 Eigenvalues --- 0.04028 0.04225 0.04278 0.04697 0.04752 Eigenvalues --- 0.04982 0.05717 0.06182 0.06806 0.06886 Eigenvalues --- 0.07231 0.07541 0.09401 0.10140 0.11090 Eigenvalues --- 0.13262 0.13782 0.16532 0.17383 0.19406 Eigenvalues --- 0.20040 0.21153 0.21246 0.22064 0.23622 Eigenvalues --- 0.24276 0.24990 0.25544 0.27745 0.27899 Eigenvalues --- 0.28426 0.28953 0.29021 0.29290 0.29353 Eigenvalues --- 0.29516 0.29574 0.29602 0.29773 0.29934 Eigenvalues --- 0.31812 0.75125 0.75920 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 0.66090 0.55525 -0.14299 0.13585 0.12173 A14 D79 D71 D29 D69 1 -0.10305 0.09953 -0.09931 -0.09493 -0.09460 RFO step: Lambda0=2.394390852D-04 Lambda=-2.18950628D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08399479 RMS(Int)= 0.00811625 Iteration 2 RMS(Cart)= 0.00930777 RMS(Int)= 0.00129438 Iteration 3 RMS(Cart)= 0.00013011 RMS(Int)= 0.00128537 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00128537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 -0.00251 0.00000 -0.03263 -0.03230 2.59992 R2 2.65044 0.00309 0.00000 0.03818 0.03940 2.68984 R3 2.05598 0.00010 0.00000 -0.00166 -0.00166 2.05433 R4 2.86657 0.00072 0.00000 -0.00297 -0.00336 2.86321 R5 2.05711 -0.00036 0.00000 0.00015 0.00015 2.05726 R6 4.74892 -0.00849 0.00000 -0.17485 -0.17510 4.57382 R7 2.64129 -0.00018 0.00000 -0.01346 -0.01263 2.62866 R8 2.88026 0.00072 0.00000 -0.00604 -0.00690 2.87336 R9 2.05707 -0.00028 0.00000 -0.00042 -0.00042 2.05665 R10 4.27602 -0.00734 0.00000 -0.02971 -0.02924 4.24678 R11 2.05639 -0.00016 0.00000 -0.00321 -0.00321 2.05319 R12 2.06811 -0.00044 0.00000 0.00021 0.00021 2.06832 R13 2.07690 -0.00019 0.00000 -0.00159 -0.00159 2.07532 R14 2.94975 0.00094 0.00000 -0.00844 -0.01003 2.93971 R15 2.06671 -0.00019 0.00000 0.00119 0.00119 2.06790 R16 2.07435 -0.00026 0.00000 -0.00157 -0.00157 2.07278 R17 2.63186 -0.00020 0.00000 0.00271 0.00277 2.63463 R18 2.65887 -0.00005 0.00000 -0.00371 -0.00403 2.65483 R19 2.62938 0.00211 0.00000 0.00943 0.01000 2.63939 R20 2.04340 0.00026 0.00000 0.00058 0.00058 2.04398 R21 2.81306 -0.00042 0.00000 -0.00200 -0.00164 2.81142 R22 2.04299 -0.00031 0.00000 -0.00183 -0.00183 2.04116 R23 2.78558 -0.00034 0.00000 0.00309 0.00283 2.78841 R24 2.27185 -0.00021 0.00000 -0.00016 -0.00016 2.27169 R25 2.27188 -0.00030 0.00000 -0.00007 -0.00007 2.27180 A1 2.07350 0.00040 0.00000 -0.00362 -0.00632 2.06717 A2 2.10023 0.00041 0.00000 0.01539 0.00900 2.10923 A3 2.08555 0.00059 0.00000 0.02656 0.02030 2.10586 A4 2.07749 0.00098 0.00000 0.04457 0.04611 2.12360 A5 2.09261 -0.00020 0.00000 -0.01303 -0.01561 2.07699 A6 1.74095 -0.00470 0.00000 -0.09205 -0.09358 1.64737 A7 2.02783 0.00039 0.00000 -0.00675 -0.00770 2.02013 A8 1.60438 0.00210 0.00000 0.04972 0.05160 1.65598 A9 1.75067 0.00019 0.00000 -0.00820 -0.00882 1.74186 A10 2.04527 0.00070 0.00000 0.04464 0.04569 2.09096 A11 2.08167 0.00052 0.00000 -0.00113 -0.00440 2.07727 A12 1.78740 -0.00474 0.00000 -0.10717 -0.10771 1.67969 A13 2.01609 0.00031 0.00000 -0.00132 -0.00247 2.01363 A14 1.70098 0.00266 0.00000 0.03642 0.03789 1.73887 A15 1.72001 -0.00049 0.00000 -0.00232 -0.00299 1.71702 A16 2.06950 0.00007 0.00000 -0.00789 -0.00997 2.05952 A17 2.09307 -0.00002 0.00000 0.01216 0.00575 2.09882 A18 2.10051 0.00121 0.00000 0.03030 0.02395 2.12446 A19 1.94457 -0.00025 0.00000 -0.00398 -0.00355 1.94101 A20 1.83992 0.00011 0.00000 0.00795 0.00819 1.84811 A21 1.96778 0.00044 0.00000 -0.00228 -0.00334 1.96444 A22 1.84970 -0.00030 0.00000 -0.00893 -0.00908 1.84061 A23 1.95360 -0.00016 0.00000 0.00472 0.00506 1.95866 A24 1.90020 0.00014 0.00000 0.00244 0.00270 1.90291 A25 1.97110 0.00008 0.00000 0.00292 0.00134 1.97245 A26 1.93944 -0.00004 0.00000 0.00281 0.00328 1.94273 A27 1.84399 0.00016 0.00000 -0.00301 -0.00251 1.84148 A28 1.94821 -0.00003 0.00000 -0.00057 -0.00010 1.94810 A29 1.90165 0.00016 0.00000 0.00500 0.00544 1.90710 A30 1.85209 -0.00035 0.00000 -0.00791 -0.00815 1.84395 A31 1.90347 0.00074 0.00000 0.00116 0.00109 1.90456 A32 1.92800 -0.00075 0.00000 -0.03290 -0.03345 1.89455 A33 1.59140 0.00089 0.00000 0.01240 0.01296 1.60436 A34 1.78491 -0.00258 0.00000 -0.04294 -0.04340 1.74151 A35 2.15722 0.00098 0.00000 0.02596 0.02574 2.18297 A36 1.87027 0.00019 0.00000 -0.00060 -0.00193 1.86834 A37 2.06680 0.00023 0.00000 0.01338 0.01291 2.07971 A38 1.78551 0.00187 0.00000 0.04096 0.03979 1.82530 A39 1.54560 -0.00056 0.00000 -0.00694 -0.00785 1.53774 A40 1.88628 -0.00357 0.00000 -0.09385 -0.09383 1.79246 A41 2.16978 0.00183 0.00000 0.03519 0.03463 2.20441 A42 1.88067 -0.00055 0.00000 -0.00278 -0.00185 1.87883 A43 2.10079 -0.00003 0.00000 -0.00056 -0.00293 2.09786 A44 1.88561 -0.00038 0.00000 0.00033 0.00093 1.88654 A45 2.12679 -0.00013 0.00000 -0.00213 -0.00243 2.12437 A46 2.26961 0.00051 0.00000 0.00198 0.00168 2.27128 A47 1.88425 0.00000 0.00000 0.00131 0.00097 1.88522 A48 2.11329 -0.00008 0.00000 0.00151 0.00169 2.11498 A49 2.28552 0.00008 0.00000 -0.00282 -0.00265 2.28287 D1 -0.61564 0.00227 0.00000 0.05753 0.05741 -0.55823 D2 2.97397 -0.00072 0.00000 -0.00236 -0.00244 2.97154 D3 1.08989 0.00223 0.00000 0.07310 0.07081 1.16070 D4 2.29165 0.00911 0.00000 0.24587 0.24581 2.53746 D5 -0.40193 0.00612 0.00000 0.18598 0.18597 -0.21596 D6 -2.28601 0.00907 0.00000 0.26144 0.25921 -2.02679 D7 -0.03444 -0.00003 0.00000 0.00462 0.00480 -0.02964 D8 2.89386 0.00669 0.00000 0.18924 0.18899 3.08285 D9 -2.94373 -0.00679 0.00000 -0.18063 -0.18169 -3.12543 D10 -0.01543 -0.00007 0.00000 0.00399 0.00250 -0.01293 D11 2.78106 -0.00207 0.00000 -0.04763 -0.04766 2.73341 D12 -1.50346 -0.00247 0.00000 -0.05564 -0.05552 -1.55898 D13 0.56741 -0.00199 0.00000 -0.04892 -0.04891 0.51850 D14 -0.79231 0.00066 0.00000 0.00786 0.00778 -0.78452 D15 1.20636 0.00025 0.00000 -0.00014 -0.00008 1.20627 D16 -3.00596 0.00073 0.00000 0.00658 0.00653 -2.99943 D17 0.99621 0.00200 0.00000 0.02309 0.02301 1.01923 D18 2.99488 0.00159 0.00000 0.01508 0.01515 3.01002 D19 -1.21744 0.00207 0.00000 0.02180 0.02176 -1.19568 D20 -0.90416 -0.00222 0.00000 -0.06796 -0.06732 -0.97148 D21 1.27527 -0.00025 0.00000 -0.02845 -0.02806 1.24721 D22 -2.88591 -0.00110 0.00000 -0.04765 -0.04590 -2.93181 D23 1.18845 -0.00141 0.00000 -0.02417 -0.02452 1.16393 D24 -2.91531 0.00056 0.00000 0.01535 0.01474 -2.90057 D25 -0.79331 -0.00029 0.00000 -0.00386 -0.00310 -0.79641 D26 -3.05169 -0.00053 0.00000 -0.02115 -0.02198 -3.07367 D27 -0.87226 0.00145 0.00000 0.01836 0.01728 -0.85499 D28 1.24974 0.00060 0.00000 -0.00084 -0.00056 1.24918 D29 0.68743 -0.00220 0.00000 -0.06741 -0.06744 0.61999 D30 -2.23993 -0.00879 0.00000 -0.25053 -0.25212 -2.49205 D31 -3.02216 0.00070 0.00000 0.01012 0.01082 -3.01134 D32 0.33366 -0.00589 0.00000 -0.17300 -0.17386 0.15980 D33 -1.14893 -0.00280 0.00000 -0.06345 -0.06132 -1.21025 D34 2.20690 -0.00939 0.00000 -0.24657 -0.24600 1.96089 D35 -0.66356 0.00218 0.00000 0.06211 0.06210 -0.60147 D36 -2.86844 0.00218 0.00000 0.05830 0.05849 -2.80995 D37 1.41348 0.00253 0.00000 0.06791 0.06788 1.48135 D38 3.02484 -0.00067 0.00000 -0.01184 -0.01205 3.01279 D39 0.81996 -0.00067 0.00000 -0.01565 -0.01566 0.80431 D40 -1.18131 -0.00032 0.00000 -0.00604 -0.00627 -1.18758 D41 1.22339 -0.00158 0.00000 -0.02785 -0.02791 1.19547 D42 -0.98149 -0.00158 0.00000 -0.03167 -0.03152 -1.01301 D43 -2.98276 -0.00123 0.00000 -0.02205 -0.02213 -3.00489 D44 1.03605 0.00136 0.00000 0.03663 0.03569 1.07174 D45 -1.17636 0.00007 0.00000 0.01187 0.01144 -1.16492 D46 3.02208 -0.00002 0.00000 0.00109 0.00124 3.02332 D47 -1.05904 0.00106 0.00000 0.00709 0.00648 -1.05257 D48 3.01173 -0.00023 0.00000 -0.01767 -0.01778 2.99395 D49 0.92698 -0.00032 0.00000 -0.02845 -0.02798 0.89901 D50 -3.10667 0.00022 0.00000 0.00036 0.00046 -3.10621 D51 0.96410 -0.00107 0.00000 -0.02440 -0.02379 0.94031 D52 -1.12064 -0.00116 0.00000 -0.03519 -0.03399 -1.15464 D53 0.05453 0.00006 0.00000 -0.00698 -0.00683 0.04770 D54 2.25472 0.00005 0.00000 -0.00133 -0.00140 2.25332 D55 -1.98877 -0.00030 0.00000 -0.00826 -0.00808 -1.99685 D56 -2.15430 0.00018 0.00000 -0.00362 -0.00345 -2.15775 D57 0.04589 0.00016 0.00000 0.00203 0.00198 0.04787 D58 2.08558 -0.00018 0.00000 -0.00490 -0.00470 2.08088 D59 2.08987 0.00055 0.00000 0.00305 0.00305 2.09291 D60 -1.99313 0.00053 0.00000 0.00870 0.00848 -1.98465 D61 0.04656 0.00019 0.00000 0.00177 0.00180 0.04836 D62 -0.03093 -0.00017 0.00000 -0.01764 -0.01777 -0.04870 D63 -3.12543 -0.00011 0.00000 -0.02145 -0.02155 3.13620 D64 0.02559 0.00003 0.00000 0.00895 0.00903 0.03462 D65 -3.13144 0.00017 0.00000 0.00910 0.00928 -3.12216 D66 -0.06355 -0.00013 0.00000 0.00749 0.00821 -0.05534 D67 -1.75226 -0.00132 0.00000 -0.02363 -0.02318 -1.77544 D68 1.92235 -0.00349 0.00000 -0.08007 -0.07994 1.84241 D69 1.78518 0.00103 0.00000 0.01277 0.01289 1.79807 D70 0.09647 -0.00016 0.00000 -0.01835 -0.01850 0.07797 D71 -2.51211 -0.00233 0.00000 -0.07480 -0.07526 -2.58737 D72 -1.99468 0.00313 0.00000 0.07338 0.07398 -1.92070 D73 2.59979 0.00194 0.00000 0.04226 0.04259 2.64239 D74 -0.00878 -0.00023 0.00000 -0.01419 -0.01417 -0.02295 D75 -2.00361 0.00217 0.00000 0.07632 0.07617 -1.92744 D76 1.08573 0.00208 0.00000 0.08039 0.08022 1.16595 D77 0.02460 0.00024 0.00000 0.01991 0.01994 0.04454 D78 3.11394 0.00015 0.00000 0.02398 0.02399 3.13794 D79 2.56666 0.00254 0.00000 0.08259 0.08270 2.64936 D80 -0.62718 0.00245 0.00000 0.08666 0.08675 -0.54043 D81 1.90781 0.00040 0.00000 0.00654 0.00664 1.91445 D82 -1.21627 0.00024 0.00000 0.00632 0.00630 -1.20997 D83 -0.00974 0.00014 0.00000 0.00385 0.00379 -0.00595 D84 -3.13382 -0.00002 0.00000 0.00363 0.00345 -3.13038 D85 -2.64336 -0.00261 0.00000 -0.06296 -0.06248 -2.70584 D86 0.51574 -0.00277 0.00000 -0.06319 -0.06282 0.45292 Item Value Threshold Converged? Maximum Force 0.009385 0.000015 NO RMS Force 0.002366 0.000010 NO Maximum Displacement 0.506180 0.000060 NO RMS Displacement 0.090541 0.000040 NO Predicted change in Energy=-1.711974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898643 1.170939 0.645268 2 6 0 0.377188 0.928811 0.190837 3 6 0 -0.490748 3.518214 0.265573 4 6 0 -1.365719 2.515297 0.669972 5 1 0 -1.550961 0.352025 0.937932 6 1 0 -2.386251 2.734787 0.971332 7 6 0 1.016155 1.787628 -0.881461 8 1 0 2.108315 1.736962 -0.830801 9 1 0 0.745686 1.323395 -1.839270 10 6 0 0.493622 3.252750 -0.862484 11 1 0 1.316404 3.974097 -0.850294 12 1 0 -0.060419 3.451463 -1.788051 13 1 0 -0.784803 4.558317 0.392806 14 1 0 0.802159 -0.065656 0.315757 15 8 0 3.108375 3.531375 1.294031 16 6 0 0.899081 3.353428 2.023862 17 6 0 1.450552 2.070258 2.035596 18 1 0 0.138014 3.709122 2.705171 19 1 0 1.149354 1.250531 2.671222 20 6 0 1.972630 4.285552 1.585671 21 8 0 1.947933 5.477191 1.429176 22 6 0 2.849428 2.180333 1.579185 23 8 0 3.693652 1.338608 1.424148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375819 0.000000 3 C 2.412519 2.732016 0.000000 4 C 1.423401 2.405044 1.391027 0.000000 5 H 1.087102 2.146763 3.406005 2.187662 0.000000 6 H 2.182869 3.392244 2.169052 1.086499 2.525149 7 C 2.525402 1.515147 2.565418 2.934241 3.458501 8 H 3.397198 2.166484 3.336169 3.863553 4.293806 9 H 2.983285 2.100672 3.282738 3.489263 3.732425 10 C 2.923295 2.554161 1.520516 2.519803 3.979449 11 H 3.873091 3.352589 2.172277 3.410732 4.953680 12 H 3.438670 3.235935 2.099289 2.936340 4.388532 13 H 3.398680 3.816324 1.088334 2.142011 4.310110 14 H 2.128491 1.088655 3.810282 3.389172 2.469561 15 O 4.695609 3.930619 3.743206 4.630269 5.651946 16 C 3.145726 3.084011 2.247301 2.768538 4.023726 17 C 2.874109 2.420361 2.999701 3.161388 3.628536 18 H 3.429319 3.756223 2.526544 2.797940 4.152815 19 H 2.881860 2.617643 3.690457 3.454017 3.332163 20 C 4.339283 3.969724 2.898223 3.888044 5.320516 21 O 5.221237 4.968752 3.337473 4.508825 6.225023 22 C 3.992381 3.099320 3.830441 4.325082 4.808049 23 O 4.660895 3.562011 4.858208 5.248868 5.358705 6 7 8 9 10 6 H 0.000000 7 C 3.988273 0.000000 8 H 4.944134 1.094507 0.000000 9 H 4.438530 1.098210 1.744937 0.000000 10 C 3.453236 1.555629 2.214915 2.177167 0.000000 11 H 4.308581 2.207208 2.373242 2.886177 1.094286 12 H 3.679310 2.179281 2.925619 2.276203 1.096869 13 H 2.494913 3.541740 4.222249 4.217734 2.216897 14 H 4.293975 2.216706 2.504011 2.564526 3.534864 15 O 5.561440 3.485801 2.955495 4.502783 3.400754 16 C 3.504846 3.302474 3.496328 4.366733 2.916424 17 C 4.036745 2.962736 2.959725 4.008644 3.273053 18 H 3.213634 4.162595 4.502733 5.168453 3.614263 19 H 4.194419 3.595521 3.663385 4.529106 4.114116 20 C 4.667133 3.638847 3.514692 4.691481 3.040989 21 O 5.149326 4.451980 4.372932 5.420531 3.509255 22 C 5.299928 3.093523 2.560051 4.104377 3.558321 23 O 6.254565 3.561803 2.785099 4.397799 4.374108 11 12 13 14 15 11 H 0.000000 12 H 1.745903 0.000000 13 H 2.510315 2.550686 0.000000 14 H 4.236004 4.188099 4.889326 0.000000 15 O 2.829363 4.421185 4.125973 4.383411 0.000000 16 C 2.969876 3.932040 2.635823 3.823239 2.333517 17 C 3.459908 4.337170 3.726393 2.817870 2.330914 18 H 3.755016 4.504976 2.630542 4.516563 3.293320 19 H 4.454975 5.117888 4.457980 2.720498 3.307064 20 C 2.541961 4.026288 3.016747 4.681421 1.394186 21 O 2.802517 4.299721 3.063697 5.768506 2.269601 22 C 3.386757 4.628311 4.502214 3.291204 1.404878 23 O 4.215472 5.373586 5.611306 3.400180 2.273259 16 17 18 19 20 16 C 0.000000 17 C 1.396704 0.000000 18 H 1.081630 2.203851 0.000000 19 H 2.214472 1.080136 2.658690 0.000000 20 C 1.487741 2.320027 2.225167 3.326794 0.000000 21 O 2.442153 3.496045 2.833733 4.477172 1.202125 22 C 2.318996 1.475561 3.310106 2.224259 2.280519 23 O 3.496968 2.437351 4.461269 2.834856 3.416502 21 22 23 21 O 0.000000 22 C 3.421180 0.000000 23 O 4.491707 1.202187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404793 -0.620101 -0.733215 2 6 0 1.562624 -1.350818 0.072812 3 6 0 1.342325 1.371939 0.117187 4 6 0 2.309674 0.799785 -0.702466 5 1 0 3.154987 -1.112230 -1.347063 6 1 0 2.996553 1.407188 -1.285337 7 6 0 1.092775 -0.827065 1.414675 8 1 0 0.155322 -1.302822 1.719279 9 1 0 1.841197 -1.160001 2.146169 10 6 0 1.003586 0.725577 1.451144 11 1 0 0.031637 1.064964 1.822077 12 1 0 1.743507 1.114053 2.161584 13 1 0 1.171665 2.445413 0.062424 14 1 0 1.512746 -2.430535 -0.057159 15 8 0 -2.125331 -0.018912 0.346273 16 6 0 -0.429878 0.696711 -1.088517 17 6 0 -0.442604 -0.699665 -1.115974 18 1 0 -0.153125 1.332215 -1.918857 19 1 0 -0.118124 -1.326202 -1.933811 20 6 0 -1.529737 1.125189 -0.182929 21 8 0 -1.883369 2.228188 0.138697 22 6 0 -1.517258 -1.155094 -0.213209 23 8 0 -1.880570 -2.263125 0.079237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011289 0.8339257 0.6439245 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.5466650500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.004827 0.002875 -0.014591 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672900726 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.0092 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 -0.015406784 0.015104062 -0.012918543 2 6 0.012806267 -0.005360741 0.002270743 3 6 -0.000063646 0.004122231 0.003732753 4 6 0.001235127 -0.016077145 -0.016008366 5 1 0.003145060 0.001019769 0.009749940 6 1 0.003125976 0.002200134 0.009804225 7 6 -0.001942986 0.001320175 0.001586677 8 1 -0.000702605 -0.000165874 0.000526439 9 1 0.000432036 -0.000363910 -0.000317590 10 6 0.000963946 -0.001316121 0.002358507 11 1 -0.000791485 0.000057201 0.000494607 12 1 0.000067690 0.000350504 -0.000571061 13 1 -0.000526958 -0.000055645 -0.001026004 14 1 -0.000312450 -0.000307735 -0.001499180 15 8 -0.000834836 -0.000046781 -0.003068309 16 6 0.001954216 -0.002229030 0.004385658 17 6 -0.001739960 0.002679147 0.002723120 18 1 0.000026467 0.000890103 -0.001843817 19 1 0.000417835 -0.000502473 -0.001376963 20 6 -0.001179379 -0.001031518 -0.001814870 21 8 0.000626340 0.000190940 0.002038358 22 6 -0.001968336 -0.000487444 0.000093683 23 8 0.000668467 0.000010151 0.000679996 ------------------------------------------------------------------- Cartesian Forces: Max 0.016077145 RMS 0.004955488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011149741 RMS 0.001649820 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04154 0.00031 0.00241 0.00605 0.00630 Eigenvalues --- 0.00926 0.01126 0.01259 0.01491 0.01816 Eigenvalues --- 0.02197 0.02343 0.02423 0.02745 0.02947 Eigenvalues --- 0.03021 0.03129 0.03302 0.03702 0.03968 Eigenvalues --- 0.04012 0.04198 0.04245 0.04612 0.04758 Eigenvalues --- 0.04892 0.05242 0.05871 0.06620 0.06881 Eigenvalues --- 0.07225 0.07494 0.09266 0.10151 0.11025 Eigenvalues --- 0.13138 0.13527 0.16420 0.17257 0.19406 Eigenvalues --- 0.19983 0.21063 0.21395 0.22119 0.23519 Eigenvalues --- 0.24289 0.24959 0.25527 0.27727 0.27859 Eigenvalues --- 0.28426 0.28945 0.29017 0.29289 0.29345 Eigenvalues --- 0.29516 0.29574 0.29601 0.29772 0.29923 Eigenvalues --- 0.31875 0.75125 0.75917 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.65568 -0.54509 0.15806 -0.14887 -0.11800 D79 D71 A14 D80 D29 1 -0.10287 0.10275 0.10099 -0.09813 0.09728 RFO step: Lambda0=1.073226789D-04 Lambda=-1.03509146D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05259437 RMS(Int)= 0.00310949 Iteration 2 RMS(Cart)= 0.00253125 RMS(Int)= 0.00165334 Iteration 3 RMS(Cart)= 0.00001125 RMS(Int)= 0.00165329 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00165329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59992 0.00780 0.00000 0.06095 0.06129 2.66121 R2 2.68984 -0.01115 0.00000 -0.09484 -0.09401 2.59583 R3 2.05433 -0.00003 0.00000 -0.00301 -0.00301 2.05131 R4 2.86321 -0.00180 0.00000 -0.00346 -0.00424 2.85898 R5 2.05726 -0.00001 0.00000 -0.00252 -0.00252 2.05474 R6 4.57382 -0.00082 0.00000 -0.18438 -0.18365 4.39017 R7 2.62866 0.00028 0.00000 0.00435 0.00482 2.63348 R8 2.87336 -0.00104 0.00000 0.00140 0.00085 2.87420 R9 2.05665 -0.00003 0.00000 -0.00069 -0.00069 2.05596 R10 4.24678 0.00070 0.00000 -0.08691 -0.08713 4.15965 R11 2.05319 0.00023 0.00000 -0.00080 -0.00080 2.05238 R12 2.06832 -0.00067 0.00000 -0.00028 -0.00028 2.06804 R13 2.07532 0.00032 0.00000 0.00051 0.00051 2.07583 R14 2.93971 0.00038 0.00000 0.00994 0.00820 2.94791 R15 2.06790 -0.00055 0.00000 -0.00097 -0.00097 2.06693 R16 2.07278 0.00051 0.00000 0.00204 0.00204 2.07482 R17 2.63463 -0.00025 0.00000 0.00242 0.00261 2.63724 R18 2.65483 0.00012 0.00000 -0.00009 -0.00012 2.65472 R19 2.63939 -0.00290 0.00000 -0.00751 -0.00671 2.63268 R20 2.04398 -0.00089 0.00000 -0.00148 -0.00148 2.04250 R21 2.81142 -0.00092 0.00000 -0.00521 -0.00507 2.80635 R22 2.04116 -0.00055 0.00000 -0.00104 -0.00104 2.04012 R23 2.78841 -0.00124 0.00000 0.00069 0.00049 2.78890 R24 2.27169 -0.00009 0.00000 -0.00049 -0.00049 2.27119 R25 2.27180 0.00037 0.00000 0.00036 0.00036 2.27217 A1 2.06717 0.00100 0.00000 0.02981 0.02834 2.09551 A2 2.10923 0.00007 0.00000 -0.02057 -0.02842 2.08081 A3 2.10586 -0.00086 0.00000 -0.00135 -0.00888 2.09698 A4 2.12360 -0.00242 0.00000 -0.05683 -0.05472 2.06888 A5 2.07699 0.00183 0.00000 0.03130 0.03026 2.10725 A6 1.64737 -0.00111 0.00000 -0.00677 -0.00807 1.63930 A7 2.02013 0.00071 0.00000 0.01658 0.01546 2.03559 A8 1.65598 0.00081 0.00000 0.00446 0.00403 1.66001 A9 1.74186 -0.00012 0.00000 0.02443 0.02471 1.76657 A10 2.09096 -0.00098 0.00000 -0.03201 -0.03122 2.05974 A11 2.07727 0.00074 0.00000 0.02462 0.02399 2.10126 A12 1.67969 -0.00018 0.00000 -0.00190 -0.00240 1.67730 A13 2.01363 0.00039 0.00000 0.00452 0.00402 2.01765 A14 1.73887 0.00009 0.00000 -0.01363 -0.01400 1.72486 A15 1.71702 -0.00023 0.00000 0.02230 0.02304 1.74006 A16 2.05952 0.00200 0.00000 0.02557 0.02468 2.08421 A17 2.09882 0.00014 0.00000 0.04965 0.04097 2.13980 A18 2.12446 -0.00202 0.00000 -0.07033 -0.07648 2.04798 A19 1.94101 -0.00063 0.00000 -0.01050 -0.01039 1.93063 A20 1.84811 0.00041 0.00000 0.01193 0.01191 1.86002 A21 1.96444 -0.00013 0.00000 0.01019 0.00989 1.97433 A22 1.84061 -0.00008 0.00000 -0.00480 -0.00479 1.83582 A23 1.95866 0.00022 0.00000 -0.01006 -0.01012 1.94854 A24 1.90291 0.00026 0.00000 0.00399 0.00404 1.90695 A25 1.97245 0.00025 0.00000 0.01033 0.01036 1.98281 A26 1.94273 -0.00057 0.00000 -0.00979 -0.00979 1.93294 A27 1.84148 0.00004 0.00000 0.00962 0.00957 1.85105 A28 1.94810 0.00019 0.00000 -0.00334 -0.00303 1.94507 A29 1.90710 0.00012 0.00000 -0.00236 -0.00281 1.90428 A30 1.84395 -0.00005 0.00000 -0.00463 -0.00459 1.83935 A31 1.90456 -0.00067 0.00000 -0.00342 -0.00382 1.90074 A32 1.89455 0.00001 0.00000 -0.00982 -0.00993 1.88462 A33 1.60436 0.00000 0.00000 0.01738 0.01710 1.62146 A34 1.74151 -0.00076 0.00000 -0.01886 -0.01850 1.72301 A35 2.18297 0.00006 0.00000 0.00938 0.01003 2.19300 A36 1.86834 0.00039 0.00000 0.00432 0.00344 1.87177 A37 2.07971 -0.00006 0.00000 -0.00963 -0.00943 2.07027 A38 1.82530 0.00061 0.00000 0.04537 0.04573 1.87103 A39 1.53774 0.00017 0.00000 0.01390 0.01325 1.55100 A40 1.79246 -0.00156 0.00000 -0.05992 -0.06009 1.73237 A41 2.20441 -0.00014 0.00000 0.00575 0.00508 2.20950 A42 1.87883 0.00051 0.00000 -0.00235 -0.00195 1.87688 A43 2.09786 -0.00008 0.00000 -0.00571 -0.00559 2.09227 A44 1.88654 -0.00012 0.00000 -0.00196 -0.00211 1.88443 A45 2.12437 0.00005 0.00000 0.00125 0.00125 2.12562 A46 2.27128 0.00008 0.00000 0.00149 0.00149 2.27277 A47 1.88522 -0.00015 0.00000 0.00071 0.00008 1.88529 A48 2.11498 -0.00019 0.00000 -0.00034 -0.00003 2.11495 A49 2.28287 0.00034 0.00000 -0.00043 -0.00012 2.28275 D1 -0.55823 -0.00023 0.00000 -0.02453 -0.02433 -0.58257 D2 2.97154 -0.00077 0.00000 -0.00202 -0.00215 2.96938 D3 1.16070 -0.00038 0.00000 -0.03317 -0.03306 1.12764 D4 2.53746 0.00468 0.00000 0.17131 0.17189 2.70935 D5 -0.21596 0.00413 0.00000 0.19382 0.19407 -0.02189 D6 -2.02679 0.00453 0.00000 0.16267 0.16317 -1.86363 D7 -0.02964 0.00008 0.00000 0.02031 0.02022 -0.00943 D8 3.08285 0.00493 0.00000 0.20629 0.21394 -2.98640 D9 -3.12543 -0.00484 0.00000 -0.17461 -0.17732 2.98044 D10 -0.01293 0.00001 0.00000 0.01137 0.01640 0.00347 D11 2.73341 -0.00078 0.00000 -0.00521 -0.00573 2.72767 D12 -1.55898 -0.00096 0.00000 -0.00937 -0.00992 -1.56891 D13 0.51850 -0.00046 0.00000 0.00871 0.00843 0.52693 D14 -0.78452 0.00002 0.00000 -0.02327 -0.02308 -0.80760 D15 1.20627 -0.00016 0.00000 -0.02742 -0.02727 1.17901 D16 -2.99943 0.00034 0.00000 -0.00935 -0.00891 -3.00834 D17 1.01923 0.00045 0.00000 0.00995 0.01044 1.02967 D18 3.01002 0.00027 0.00000 0.00580 0.00625 3.01627 D19 -1.19568 0.00077 0.00000 0.02387 0.02461 -1.17107 D20 -0.97148 0.00188 0.00000 0.02568 0.02375 -0.94773 D21 1.24721 0.00187 0.00000 0.04292 0.04214 1.28934 D22 -2.93181 0.00169 0.00000 0.03474 0.03421 -2.89760 D23 1.16393 -0.00062 0.00000 -0.03232 -0.03230 1.13162 D24 -2.90057 -0.00063 0.00000 -0.01507 -0.01392 -2.91449 D25 -0.79641 -0.00081 0.00000 -0.02325 -0.02184 -0.81825 D26 -3.07367 0.00028 0.00000 -0.00964 -0.01039 -3.08406 D27 -0.85499 0.00028 0.00000 0.00761 0.00799 -0.84700 D28 1.24918 0.00009 0.00000 -0.00057 0.00007 1.24925 D29 0.61999 0.00025 0.00000 -0.00622 -0.00640 0.61359 D30 -2.49205 -0.00472 0.00000 -0.19723 -0.19200 -2.68405 D31 -3.01134 0.00070 0.00000 -0.01132 -0.01258 -3.02392 D32 0.15980 -0.00426 0.00000 -0.20233 -0.19818 -0.03838 D33 -1.21025 0.00051 0.00000 0.01957 0.01924 -1.19102 D34 1.96089 -0.00445 0.00000 -0.17144 -0.16637 1.79452 D35 -0.60147 0.00008 0.00000 0.00466 0.00476 -0.59671 D36 -2.80995 0.00009 0.00000 0.00891 0.00861 -2.80133 D37 1.48135 0.00040 0.00000 0.01373 0.01348 1.49484 D38 3.01279 -0.00047 0.00000 0.00367 0.00462 3.01741 D39 0.80431 -0.00046 0.00000 0.00792 0.00848 0.81279 D40 -1.18758 -0.00015 0.00000 0.01274 0.01335 -1.17423 D41 1.19547 -0.00037 0.00000 -0.01594 -0.01546 1.18001 D42 -1.01301 -0.00036 0.00000 -0.01169 -0.01160 -1.02461 D43 -3.00489 -0.00006 0.00000 -0.00688 -0.00674 -3.01163 D44 1.07174 -0.00106 0.00000 -0.04331 -0.04215 1.02959 D45 -1.16492 -0.00113 0.00000 -0.05848 -0.05783 -1.22275 D46 3.02332 -0.00096 0.00000 -0.04981 -0.04918 2.97414 D47 -1.05257 -0.00002 0.00000 -0.00630 -0.00605 -1.05862 D48 2.99395 -0.00008 0.00000 -0.02148 -0.02173 2.97222 D49 0.89901 0.00009 0.00000 -0.01281 -0.01308 0.88592 D50 -3.10621 -0.00039 0.00000 -0.01354 -0.01271 -3.11892 D51 0.94031 -0.00045 0.00000 -0.02872 -0.02839 0.91192 D52 -1.15464 -0.00029 0.00000 -0.02005 -0.01974 -1.17438 D53 0.04770 -0.00039 0.00000 -0.00931 -0.00958 0.03812 D54 2.25332 -0.00080 0.00000 -0.01697 -0.01699 2.23633 D55 -1.99685 -0.00067 0.00000 -0.02606 -0.02609 -2.02294 D56 -2.15775 0.00040 0.00000 0.00484 0.00472 -2.15303 D57 0.04787 -0.00001 0.00000 -0.00283 -0.00268 0.04518 D58 2.08088 0.00011 0.00000 -0.01192 -0.01178 2.06909 D59 2.09291 0.00021 0.00000 0.01416 0.01402 2.10693 D60 -1.98465 -0.00020 0.00000 0.00650 0.00661 -1.97805 D61 0.04836 -0.00008 0.00000 -0.00259 -0.00249 0.04587 D62 -0.04870 -0.00080 0.00000 -0.05485 -0.05480 -0.10350 D63 3.13620 -0.00094 0.00000 -0.07190 -0.07185 3.06435 D64 0.03462 0.00079 0.00000 0.05157 0.05167 0.08629 D65 -3.12216 0.00057 0.00000 0.04761 0.04775 -3.07441 D66 -0.05534 0.00055 0.00000 0.01939 0.01997 -0.03537 D67 -1.77544 -0.00009 0.00000 -0.03625 -0.03624 -1.81168 D68 1.84241 -0.00073 0.00000 -0.02920 -0.02897 1.81344 D69 1.79807 0.00059 0.00000 0.03976 0.04027 1.83833 D70 0.07797 -0.00006 0.00000 -0.01588 -0.01594 0.06203 D71 -2.58737 -0.00070 0.00000 -0.00883 -0.00867 -2.59604 D72 -1.92070 0.00124 0.00000 0.04305 0.04357 -1.87713 D73 2.64239 0.00059 0.00000 -0.01259 -0.01264 2.62975 D74 -0.02295 -0.00005 0.00000 -0.00554 -0.00536 -0.02831 D75 -1.92744 0.00071 0.00000 0.05415 0.05424 -1.87320 D76 1.16595 0.00086 0.00000 0.07311 0.07320 1.23916 D77 0.04454 0.00054 0.00000 0.03713 0.03704 0.08158 D78 3.13794 0.00069 0.00000 0.05609 0.05600 -3.08924 D79 2.64936 0.00118 0.00000 0.04725 0.04728 2.69664 D80 -0.54043 0.00132 0.00000 0.06621 0.06625 -0.47418 D81 1.91445 -0.00026 0.00000 -0.00344 -0.00307 1.91138 D82 -1.20997 0.00000 0.00000 0.00103 0.00136 -1.20862 D83 -0.00595 -0.00046 0.00000 -0.02766 -0.02792 -0.03387 D84 -3.13038 -0.00020 0.00000 -0.02318 -0.02349 3.12932 D85 -2.70584 -0.00102 0.00000 -0.02476 -0.02460 -2.73044 D86 0.45292 -0.00076 0.00000 -0.02029 -0.02017 0.43275 Item Value Threshold Converged? Maximum Force 0.011150 0.000015 NO RMS Force 0.001650 0.000010 NO Maximum Displacement 0.204231 0.000060 NO RMS Displacement 0.053348 0.000040 NO Predicted change in Energy=-7.340644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889821 1.196159 0.616450 2 6 0 0.430938 0.923294 0.211103 3 6 0 -0.493619 3.527001 0.270622 4 6 0 -1.348952 2.490598 0.639860 5 1 0 -1.489673 0.397174 1.040863 6 1 0 -2.305447 2.764431 1.075394 7 6 0 1.056334 1.799423 -0.851986 8 1 0 2.147982 1.773656 -0.779411 9 1 0 0.821219 1.334694 -1.819150 10 6 0 0.513147 3.261702 -0.838147 11 1 0 1.327912 3.990637 -0.804310 12 1 0 -0.014458 3.458049 -1.780789 13 1 0 -0.802720 4.563641 0.386836 14 1 0 0.857445 -0.068804 0.337982 15 8 0 3.032976 3.489378 1.185957 16 6 0 0.854364 3.345740 2.001325 17 6 0 1.384014 2.057195 2.000816 18 1 0 0.110263 3.720696 2.689766 19 1 0 1.092724 1.241363 2.645074 20 6 0 1.929412 4.263804 1.546545 21 8 0 1.934728 5.461085 1.441830 22 6 0 2.773485 2.147716 1.511713 23 8 0 3.608749 1.296797 1.356838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408249 0.000000 3 C 2.389435 2.763628 0.000000 4 C 1.373652 2.410038 1.393579 0.000000 5 H 1.085507 2.157325 3.373605 2.136124 0.000000 6 H 2.161967 3.409485 2.124121 1.086073 2.504113 7 C 2.511524 1.512905 2.578203 2.913543 3.468621 8 H 3.392666 2.156960 3.339887 3.841469 4.294256 9 H 2.979765 2.107961 3.301842 3.477426 3.794581 10 C 2.889747 2.564339 1.520964 2.499304 3.968310 11 H 3.840053 3.353240 2.165274 3.391364 4.925081 12 H 3.410156 3.254381 2.107756 2.928546 4.416666 13 H 3.376425 3.847716 1.087967 2.158680 4.273067 14 H 2.174998 1.087320 3.841839 3.392618 2.494021 15 O 4.579469 3.782291 3.643642 4.527370 5.480614 16 C 3.095280 3.041780 2.201192 2.727537 3.887291 17 C 2.797888 2.323178 2.946083 3.083690 3.454743 18 H 3.416445 3.751274 2.500890 2.800815 4.040355 19 H 2.836872 2.542310 3.657683 3.397536 3.155142 20 C 4.268911 3.897157 2.835831 3.835884 5.186201 21 O 5.181596 4.936357 3.318024 4.499946 6.126214 22 C 3.889315 2.945899 3.757220 4.227550 4.632560 23 O 4.560202 3.398631 4.794069 5.149565 5.186817 6 7 8 9 10 6 H 0.000000 7 C 3.993445 0.000000 8 H 4.924933 1.094362 0.000000 9 H 4.494282 1.098480 1.741851 0.000000 10 C 3.442875 1.559969 2.211429 2.184178 0.000000 11 H 4.270616 2.208494 2.363924 2.888022 1.093770 12 H 3.726596 2.181814 2.918233 2.282206 1.097949 13 H 2.443247 3.554106 4.225020 4.234342 2.219715 14 H 4.309858 2.223928 2.511716 2.573779 3.548815 15 O 5.388556 3.303979 2.754920 4.308735 3.240120 16 C 3.343602 3.251657 3.446358 4.317572 2.861135 17 C 3.868941 2.883106 2.897189 3.928217 3.204522 18 H 3.058806 4.138883 4.469726 5.150611 3.580386 19 H 4.041187 3.541495 3.622707 4.473446 4.068232 20 C 4.517093 3.548012 3.414481 4.597356 2.949029 21 O 5.038383 4.409189 4.310049 5.375965 3.472245 22 C 5.134808 2.942276 2.404251 3.945503 3.445568 23 O 6.100071 3.412676 2.631500 4.225951 4.273355 11 12 13 14 15 11 H 0.000000 12 H 1.743306 0.000000 13 H 2.507341 2.557790 0.000000 14 H 4.243257 4.205722 4.921187 0.000000 15 O 2.668271 4.253166 4.062660 4.255897 0.000000 16 C 2.917486 3.882248 2.614534 3.798135 2.330624 17 C 3.407357 4.268331 3.697162 2.749939 2.331142 18 H 3.710001 4.480001 2.616789 4.522111 3.295027 19 H 4.417247 5.072259 4.441833 2.663563 3.308651 20 C 2.441914 3.936880 2.983182 4.623985 1.395570 21 O 2.752380 4.265766 3.067906 5.740967 2.271398 22 C 3.293934 4.508899 4.459965 3.156235 1.404817 23 O 4.138786 5.257693 5.574427 3.236142 2.273351 16 17 18 19 20 16 C 0.000000 17 C 1.393153 0.000000 18 H 1.080847 2.205522 0.000000 19 H 2.213510 1.079583 2.667268 0.000000 20 C 1.485057 2.317962 2.216128 3.322945 0.000000 21 O 2.440268 3.493168 2.813356 4.467977 1.201863 22 C 2.314736 1.475820 3.309807 2.220572 2.278487 23 O 3.492873 2.437696 4.459976 2.827191 3.414571 21 22 23 21 O 0.000000 22 C 3.418598 0.000000 23 O 4.488971 1.202379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394938 -0.545286 -0.676419 2 6 0 1.508161 -1.348358 0.066459 3 6 0 1.286312 1.405210 0.145718 4 6 0 2.286349 0.823316 -0.631063 5 1 0 3.066370 -1.015626 -1.387957 6 1 0 2.850199 1.477211 -1.289889 7 6 0 1.007073 -0.831552 1.397137 8 1 0 0.056451 -1.305076 1.661182 9 1 0 1.721462 -1.177254 2.156609 10 6 0 0.909791 0.724391 1.452641 11 1 0 -0.078083 1.051530 1.789417 12 1 0 1.614060 1.101897 2.205626 13 1 0 1.115327 2.479019 0.108702 14 1 0 1.477200 -2.425173 -0.081107 15 8 0 -2.038402 -0.068947 0.367675 16 6 0 -0.400071 0.718346 -1.091041 17 6 0 -0.362096 -0.673590 -1.135199 18 1 0 -0.144542 1.381645 -1.905270 19 1 0 -0.024895 -1.282365 -1.960540 20 6 0 -1.513514 1.099876 -0.185461 21 8 0 -1.938484 2.185278 0.107419 22 6 0 -1.417303 -1.176060 -0.234029 23 8 0 -1.754539 -2.299276 0.031252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054865 0.8759113 0.6670027 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.0108124162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.005891 0.009009 -0.010825 Ang= -1.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676749041 A.U. after 16 cycles NFock= 16 Conv=0.37D-09 -V/T= 2.0091 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 0.011367680 -0.025736092 -0.005754269 2 6 -0.007359114 0.014841572 0.006298380 3 6 0.013085157 -0.001772452 -0.001286822 4 6 -0.011245971 0.021299405 -0.003808471 5 1 -0.000258810 -0.000654051 0.003318367 6 1 -0.001354140 -0.005095561 0.003715762 7 6 0.000390881 -0.000798809 -0.003008326 8 1 -0.001066742 -0.000397631 -0.001306199 9 1 -0.000260813 0.000491253 -0.000461399 10 6 -0.001168020 0.001164096 -0.002107574 11 1 -0.000562382 -0.000496999 -0.000967537 12 1 0.000123342 -0.000264954 -0.000132043 13 1 -0.000518683 -0.000915834 0.000708281 14 1 -0.001246089 0.000185912 0.000729479 15 8 -0.000317188 -0.000415448 -0.000800725 16 6 -0.005714992 0.008721445 -0.001389158 17 6 0.002670585 -0.010661985 -0.001396829 18 1 0.000370741 0.000229708 0.000452204 19 1 0.001177460 0.000512236 0.001226143 20 6 0.000430082 -0.000273744 0.002046175 21 8 0.000299020 -0.000047399 0.000372185 22 6 0.000987750 -0.000189912 0.003206884 23 8 0.000170245 0.000275246 0.000345491 ------------------------------------------------------------------- Cartesian Forces: Max 0.025736092 RMS 0.005700856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015015198 RMS 0.002193887 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04155 -0.00068 0.00185 0.00358 0.00633 Eigenvalues --- 0.00694 0.00990 0.01214 0.01661 0.01736 Eigenvalues --- 0.02164 0.02245 0.02334 0.02486 0.02907 Eigenvalues --- 0.02995 0.03124 0.03229 0.03693 0.04008 Eigenvalues --- 0.04056 0.04165 0.04214 0.04477 0.04708 Eigenvalues --- 0.04862 0.04896 0.05951 0.06877 0.07069 Eigenvalues --- 0.07438 0.07714 0.09270 0.10159 0.11006 Eigenvalues --- 0.13086 0.13450 0.16399 0.17298 0.19382 Eigenvalues --- 0.20032 0.21053 0.21641 0.22632 0.23948 Eigenvalues --- 0.24437 0.24951 0.25526 0.27713 0.27853 Eigenvalues --- 0.28426 0.28962 0.29017 0.29289 0.29349 Eigenvalues --- 0.29516 0.29575 0.29649 0.29783 0.29918 Eigenvalues --- 0.32180 0.75124 0.75916 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 0.65329 0.54801 -0.15322 0.14733 0.11430 D71 A14 D79 D29 D80 1 -0.10517 -0.10306 0.10254 -0.09927 0.09643 RFO step: Lambda0=1.066087488D-06 Lambda=-1.00922638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.07260939 RMS(Int)= 0.00361290 Iteration 2 RMS(Cart)= 0.00359339 RMS(Int)= 0.00157774 Iteration 3 RMS(Cart)= 0.00000983 RMS(Int)= 0.00157771 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00157771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66121 -0.00997 0.00000 -0.03711 -0.03677 2.62443 R2 2.59583 0.01502 0.00000 0.04038 0.04121 2.63704 R3 2.05131 0.00192 0.00000 0.00229 0.00229 2.05360 R4 2.85898 0.00310 0.00000 0.00701 0.00845 2.86743 R5 2.05474 -0.00057 0.00000 0.00062 0.00062 2.05536 R6 4.39017 0.00088 0.00000 -0.18211 -0.18350 4.20667 R7 2.63348 0.00429 0.00000 0.02851 0.02900 2.66248 R8 2.87420 0.00049 0.00000 -0.01553 -0.01696 2.85725 R9 2.05596 -0.00065 0.00000 -0.00181 -0.00181 2.05414 R10 4.15965 0.00072 0.00000 0.07256 0.07338 4.23303 R11 2.05238 0.00140 0.00000 -0.00031 -0.00031 2.05207 R12 2.06804 -0.00114 0.00000 -0.00291 -0.00291 2.06514 R13 2.07583 0.00025 0.00000 -0.00102 -0.00102 2.07481 R14 2.94791 -0.00023 0.00000 -0.00431 -0.00417 2.94374 R15 2.06693 -0.00078 0.00000 -0.00229 -0.00229 2.06463 R16 2.07482 0.00001 0.00000 0.00061 0.00061 2.07543 R17 2.63724 0.00013 0.00000 0.00617 0.00613 2.64338 R18 2.65472 -0.00021 0.00000 -0.00097 -0.00115 2.65357 R19 2.63268 0.00840 0.00000 0.03182 0.03101 2.66369 R20 2.04250 0.00011 0.00000 -0.00027 -0.00027 2.04223 R21 2.80635 -0.00040 0.00000 -0.00692 -0.00674 2.79962 R22 2.04012 0.00003 0.00000 0.00043 0.00043 2.04054 R23 2.78890 -0.00023 0.00000 0.00321 0.00310 2.79200 R24 2.27119 -0.00008 0.00000 -0.00015 -0.00015 2.27104 R25 2.27217 -0.00012 0.00000 -0.00081 -0.00081 2.27136 A1 2.09551 -0.00191 0.00000 -0.03526 -0.03510 2.06041 A2 2.08081 0.00115 0.00000 -0.03107 -0.03248 2.04833 A3 2.09698 0.00063 0.00000 0.05105 0.04636 2.14334 A4 2.06888 0.00259 0.00000 0.03221 0.03056 2.09944 A5 2.10725 -0.00338 0.00000 -0.02832 -0.02818 2.07907 A6 1.63930 0.00089 0.00000 0.00860 0.00667 1.64597 A7 2.03559 -0.00003 0.00000 -0.01813 -0.01774 2.01784 A8 1.66001 0.00332 0.00000 0.07127 0.07122 1.73123 A9 1.76657 -0.00190 0.00000 -0.03979 -0.03913 1.72744 A10 2.05974 0.00056 0.00000 0.01774 0.01833 2.07807 A11 2.10126 -0.00113 0.00000 -0.01587 -0.01669 2.08457 A12 1.67730 -0.00180 0.00000 -0.03407 -0.03376 1.64354 A13 2.01765 0.00004 0.00000 0.00785 0.00826 2.02591 A14 1.72486 0.00422 0.00000 0.01064 0.00996 1.73482 A15 1.74006 -0.00117 0.00000 0.00422 0.00338 1.74344 A16 2.08421 -0.00313 0.00000 -0.00940 -0.00948 2.07472 A17 2.13980 -0.00433 0.00000 -0.10911 -0.11004 2.02976 A18 2.04798 0.00726 0.00000 0.09970 0.09319 2.14117 A19 1.93063 0.00034 0.00000 -0.00295 -0.00358 1.92705 A20 1.86002 -0.00012 0.00000 0.00499 0.00445 1.86447 A21 1.97433 0.00061 0.00000 -0.00191 -0.00010 1.97422 A22 1.83582 -0.00017 0.00000 0.00125 0.00154 1.83736 A23 1.94854 -0.00104 0.00000 -0.00296 -0.00324 1.94530 A24 1.90695 0.00038 0.00000 0.00234 0.00151 1.90846 A25 1.98281 -0.00086 0.00000 -0.02064 -0.02198 1.96083 A26 1.93294 0.00075 0.00000 0.00504 0.00541 1.93835 A27 1.85105 0.00035 0.00000 0.00855 0.00900 1.86005 A28 1.94507 -0.00053 0.00000 0.00032 0.00024 1.94531 A29 1.90428 0.00071 0.00000 0.00955 0.01045 1.91474 A30 1.83935 -0.00032 0.00000 -0.00068 -0.00094 1.83841 A31 1.90074 0.00117 0.00000 0.00464 0.00351 1.90425 A32 1.88462 -0.00020 0.00000 -0.00428 -0.00515 1.87947 A33 1.62146 -0.00012 0.00000 -0.02183 -0.02153 1.59993 A34 1.72301 0.00161 0.00000 0.04351 0.04413 1.76714 A35 2.19300 0.00101 0.00000 0.00631 0.00636 2.19936 A36 1.87177 -0.00133 0.00000 0.00090 0.00060 1.87237 A37 2.07027 -0.00035 0.00000 -0.01455 -0.01437 2.05590 A38 1.87103 -0.00185 0.00000 -0.00776 -0.00944 1.86159 A39 1.55100 0.00015 0.00000 0.04483 0.04570 1.59669 A40 1.73237 0.00298 0.00000 0.00941 0.00996 1.74233 A41 2.20950 0.00160 0.00000 -0.01126 -0.01130 2.19820 A42 1.87688 -0.00110 0.00000 -0.00782 -0.00805 1.86883 A43 2.09227 -0.00102 0.00000 -0.00467 -0.00560 2.08667 A44 1.88443 0.00067 0.00000 -0.00392 -0.00449 1.87994 A45 2.12562 -0.00050 0.00000 0.00021 0.00030 2.12592 A46 2.27277 -0.00016 0.00000 0.00446 0.00455 2.27733 A47 1.88529 0.00055 0.00000 -0.00107 -0.00196 1.88333 A48 2.11495 -0.00049 0.00000 0.00164 0.00208 2.11703 A49 2.28275 -0.00007 0.00000 -0.00051 -0.00006 2.28269 D1 -0.58257 -0.00190 0.00000 -0.01723 -0.01801 -0.60057 D2 2.96938 0.00030 0.00000 0.02559 0.02610 2.99548 D3 1.12764 0.00279 0.00000 0.07405 0.07416 1.20180 D4 2.70935 -0.00102 0.00000 0.09375 0.08935 2.79870 D5 -0.02189 0.00118 0.00000 0.13657 0.13345 0.11157 D6 -1.86363 0.00367 0.00000 0.18504 0.18151 -1.68211 D7 -0.00943 -0.00015 0.00000 -0.00061 0.00085 -0.00858 D8 -2.98640 0.00058 0.00000 0.12697 0.11912 -2.86727 D9 2.98044 -0.00100 0.00000 -0.11984 -0.12006 2.86038 D10 0.00347 -0.00026 0.00000 0.00774 -0.00179 0.00168 D11 2.72767 0.00291 0.00000 0.01988 0.02090 2.74858 D12 -1.56891 0.00280 0.00000 0.02261 0.02336 -1.54554 D13 0.52693 0.00355 0.00000 0.02770 0.02815 0.55509 D14 -0.80760 -0.00002 0.00000 -0.02422 -0.02468 -0.83228 D15 1.17901 -0.00012 0.00000 -0.02149 -0.02223 1.15678 D16 -3.00834 0.00062 0.00000 -0.01640 -0.01743 -3.02577 D17 1.02967 -0.00039 0.00000 -0.03504 -0.03554 0.99412 D18 3.01627 -0.00050 0.00000 -0.03231 -0.03308 2.98319 D19 -1.17107 0.00025 0.00000 -0.02722 -0.02829 -1.19936 D20 -0.94773 -0.00433 0.00000 -0.10766 -0.10807 -1.05579 D21 1.28934 -0.00297 0.00000 -0.10443 -0.10467 1.18467 D22 -2.89760 -0.00377 0.00000 -0.10057 -0.10039 -2.99799 D23 1.13162 -0.00116 0.00000 -0.06469 -0.06442 1.06720 D24 -2.91449 0.00021 0.00000 -0.06146 -0.06103 -2.97552 D25 -0.81825 -0.00059 0.00000 -0.05761 -0.05675 -0.87500 D26 -3.08406 -0.00067 0.00000 -0.07235 -0.07306 3.12606 D27 -0.84700 0.00069 0.00000 -0.06912 -0.06967 -0.91666 D28 1.24925 -0.00011 0.00000 -0.06527 -0.06539 1.18386 D29 0.61359 0.00199 0.00000 0.02086 0.02100 0.63459 D30 -2.68405 0.00026 0.00000 -0.11905 -0.12483 -2.80888 D31 -3.02392 0.00084 0.00000 0.04476 0.04586 -2.97806 D32 -0.03838 -0.00088 0.00000 -0.09516 -0.09997 -0.13836 D33 -1.19102 -0.00199 0.00000 0.02385 0.02498 -1.16604 D34 1.79452 -0.00372 0.00000 -0.11606 -0.12085 1.67367 D35 -0.59671 -0.00175 0.00000 -0.01684 -0.01731 -0.61402 D36 -2.80133 -0.00097 0.00000 -0.00508 -0.00482 -2.80616 D37 1.49484 -0.00114 0.00000 -0.01133 -0.01131 1.48353 D38 3.01741 -0.00032 0.00000 -0.03274 -0.03420 2.98321 D39 0.81279 0.00046 0.00000 -0.02097 -0.02171 0.79107 D40 -1.17423 0.00029 0.00000 -0.02723 -0.02820 -1.20243 D41 1.18001 -0.00127 0.00000 -0.04560 -0.04604 1.13397 D42 -1.02461 -0.00049 0.00000 -0.03383 -0.03355 -1.05816 D43 -3.01163 -0.00066 0.00000 -0.04009 -0.04004 -3.05167 D44 1.02959 0.00223 0.00000 -0.04567 -0.04516 0.98443 D45 -1.22275 0.00124 0.00000 -0.04119 -0.04093 -1.26368 D46 2.97414 0.00138 0.00000 -0.02816 -0.02772 2.94641 D47 -1.05862 0.00120 0.00000 -0.05810 -0.05803 -1.11665 D48 2.97222 0.00020 0.00000 -0.05362 -0.05379 2.91843 D49 0.88592 0.00035 0.00000 -0.04059 -0.04059 0.84534 D50 -3.11892 0.00030 0.00000 -0.07040 -0.07047 3.09380 D51 0.91192 -0.00069 0.00000 -0.06592 -0.06623 0.84569 D52 -1.17438 -0.00055 0.00000 -0.05289 -0.05302 -1.22740 D53 0.03812 0.00012 0.00000 0.00281 0.00318 0.04129 D54 2.23633 0.00000 0.00000 -0.00666 -0.00670 2.22963 D55 -2.02294 -0.00026 0.00000 -0.00152 -0.00133 -2.02427 D56 -2.15303 0.00001 0.00000 0.01070 0.01066 -2.14237 D57 0.04518 -0.00010 0.00000 0.00123 0.00079 0.04597 D58 2.06909 -0.00037 0.00000 0.00636 0.00616 2.07525 D59 2.10693 0.00060 0.00000 0.00946 0.00974 2.11667 D60 -1.97805 0.00049 0.00000 -0.00001 -0.00013 -1.97818 D61 0.04587 0.00022 0.00000 0.00513 0.00524 0.05110 D62 -0.10350 -0.00040 0.00000 -0.06588 -0.06572 -0.16922 D63 3.06435 -0.00057 0.00000 -0.09314 -0.09296 2.97139 D64 0.08629 0.00033 0.00000 0.07773 0.07759 0.16388 D65 -3.07441 0.00020 0.00000 0.08084 0.08059 -2.99382 D66 -0.03537 -0.00097 0.00000 0.06281 0.06294 0.02757 D67 -1.81168 -0.00040 0.00000 0.01481 0.01536 -1.79632 D68 1.81344 0.00116 0.00000 0.06696 0.06698 1.88042 D69 1.83833 -0.00074 0.00000 0.03316 0.03299 1.87133 D70 0.06203 -0.00017 0.00000 -0.01485 -0.01460 0.04743 D71 -2.59604 0.00139 0.00000 0.03731 0.03703 -2.55901 D72 -1.87713 -0.00214 0.00000 0.01506 0.01490 -1.86223 D73 2.62975 -0.00158 0.00000 -0.03294 -0.03269 2.59706 D74 -0.02831 -0.00001 0.00000 0.01921 0.01893 -0.00938 D75 -1.87320 0.00013 0.00000 0.01450 0.01462 -1.85859 D76 1.23916 0.00031 0.00000 0.04474 0.04495 1.28410 D77 0.08158 0.00016 0.00000 0.02737 0.02720 0.10878 D78 -3.08924 0.00035 0.00000 0.05761 0.05752 -3.03172 D79 2.69664 -0.00057 0.00000 0.01834 0.01830 2.71494 D80 -0.47418 -0.00039 0.00000 0.04858 0.04863 -0.42555 D81 1.91138 -0.00129 0.00000 -0.06654 -0.06771 1.84367 D82 -1.20862 -0.00114 0.00000 -0.07009 -0.07113 -1.27974 D83 -0.03387 -0.00014 0.00000 -0.05953 -0.05898 -0.09284 D84 3.12932 0.00001 0.00000 -0.06308 -0.06239 3.06693 D85 -2.73044 0.00043 0.00000 -0.00946 -0.00947 -2.73991 D86 0.43275 0.00058 0.00000 -0.01301 -0.01288 0.41986 Item Value Threshold Converged? Maximum Force 0.015015 0.000015 NO RMS Force 0.002194 0.000010 NO Maximum Displacement 0.293267 0.000060 NO RMS Displacement 0.072352 0.000040 NO Predicted change in Energy=-6.288092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856307 1.189060 0.627788 2 6 0 0.457070 0.997185 0.219180 3 6 0 -0.523704 3.543778 0.208495 4 6 0 -1.363168 2.489184 0.618625 5 1 0 -1.338204 0.373011 1.159579 6 1 0 -2.278556 2.652620 1.179472 7 6 0 1.049940 1.858179 -0.880651 8 1 0 2.140455 1.868647 -0.810441 9 1 0 0.826148 1.357423 -1.831774 10 6 0 0.466795 3.302412 -0.908095 11 1 0 1.259811 4.053888 -0.898681 12 1 0 -0.076036 3.464800 -1.848927 13 1 0 -0.852830 4.571193 0.341452 14 1 0 0.913926 0.018588 0.348068 15 8 0 3.047750 3.394033 1.198986 16 6 0 0.851737 3.349841 1.965841 17 6 0 1.334342 2.025654 1.987812 18 1 0 0.110341 3.767096 2.632286 19 1 0 0.998126 1.239295 2.647043 20 6 0 1.975772 4.221020 1.550612 21 8 0 2.054181 5.418823 1.492278 22 6 0 2.751917 2.073619 1.574205 23 8 0 3.581496 1.206082 1.512028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388789 0.000000 3 C 2.414772 2.728950 0.000000 4 C 1.395462 2.387234 1.408926 0.000000 5 H 1.086721 2.120602 3.409066 2.184363 0.000000 6 H 2.114038 3.338604 2.194644 1.085908 2.466024 7 C 2.521286 1.517377 2.550262 2.910169 3.474405 8 H 3.392775 2.157163 3.307875 3.834406 4.268369 9 H 2.984702 2.114806 3.280998 3.475405 3.821215 10 C 2.928445 2.566110 1.511991 2.518130 4.014310 11 H 3.874958 3.352229 2.160319 3.410357 4.953278 12 H 3.452815 3.263495 2.107043 2.949127 4.494812 13 H 3.394233 3.808454 1.087006 2.161488 4.304607 14 H 2.140554 1.087649 3.809623 3.370786 2.419969 15 O 4.519937 3.662857 3.709283 4.540018 5.325853 16 C 3.062152 2.956616 2.240025 2.731579 3.782514 17 C 2.710811 2.226075 2.987140 3.060407 3.249569 18 H 3.405685 3.689947 2.515283 2.803412 3.973281 19 H 2.742049 2.499175 3.684172 3.354461 2.901970 20 C 4.250300 3.804245 2.916731 3.875097 5.093379 21 O 5.206647 4.870567 3.436479 4.585229 6.089267 22 C 3.833723 2.874217 3.841383 4.244968 4.448940 23 O 4.525070 3.387791 4.900682 5.185964 5.002167 6 7 8 9 10 6 H 0.000000 7 C 3.994262 0.000000 8 H 4.909382 1.092824 0.000000 9 H 4.514900 1.097941 1.741228 0.000000 10 C 3.509575 1.557762 2.205983 2.182957 0.000000 11 H 4.336163 2.205790 2.357668 2.886113 1.092556 12 H 3.831701 2.187833 2.922155 2.292437 1.098272 13 H 2.532961 3.531928 4.194087 4.227315 2.216434 14 H 4.221528 2.216382 2.503845 2.559668 3.544203 15 O 5.377695 3.267260 2.681004 4.274202 3.333094 16 C 3.302003 3.219761 3.400363 4.288620 2.899989 17 C 3.754934 2.887388 2.916280 3.910758 3.281620 18 H 3.009909 4.107011 4.424685 5.123157 3.588493 19 H 3.858483 3.581945 3.695294 4.483674 4.144607 20 C 4.549387 3.514431 3.336967 4.578467 3.027555 21 O 5.149983 4.395165 4.232458 5.390023 3.572223 22 C 5.079047 2.994906 2.470310 3.977715 3.590756 23 O 6.045103 3.543857 2.812375 4.335419 4.466874 11 12 13 14 15 11 H 0.000000 12 H 1.741976 0.000000 13 H 2.503754 2.573961 0.000000 14 H 4.237649 4.205139 4.883409 0.000000 15 O 2.834138 4.364954 4.163603 4.083001 0.000000 16 C 2.977867 3.927650 2.652524 3.703823 2.326476 17 C 3.528615 4.333691 3.738180 2.625609 2.330337 18 H 3.724413 4.495263 2.611932 4.462591 3.289664 19 H 4.534597 5.130346 4.454585 2.604323 3.307676 20 C 2.557258 4.042110 3.096074 4.498229 1.398815 21 O 2.865441 4.418108 3.239381 5.636660 2.274417 22 C 3.501858 4.653014 4.555409 3.017412 1.404208 23 O 4.394512 5.456681 5.688362 3.143386 2.273765 16 17 18 19 20 16 C 0.000000 17 C 1.409561 0.000000 18 H 1.080703 2.223994 0.000000 19 H 2.222582 1.079809 2.679208 0.000000 20 C 1.481493 2.328563 2.203610 3.323949 0.000000 21 O 2.439430 3.503900 2.793981 4.462867 1.201783 22 C 2.322242 1.477461 3.311393 2.218753 2.283482 23 O 3.500462 2.438804 4.456757 2.821908 3.416092 21 22 23 21 O 0.000000 22 C 3.418177 0.000000 23 O 4.481101 1.201951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305997 -0.742240 -0.692649 2 6 0 1.375156 -1.359355 0.132845 3 6 0 1.421896 1.368641 0.077853 4 6 0 2.336594 0.652629 -0.719473 5 1 0 2.787704 -1.356351 -1.448816 6 1 0 2.872930 1.106220 -1.547600 7 6 0 0.994293 -0.731166 1.460533 8 1 0 0.014546 -1.090405 1.785043 9 1 0 1.703685 -1.111541 2.207227 10 6 0 1.052237 0.825377 1.439592 11 1 0 0.118162 1.264953 1.797301 12 1 0 1.824378 1.176644 2.137167 13 1 0 1.331553 2.444555 -0.047965 14 1 0 1.240975 -2.436667 0.066703 15 8 0 -2.011793 0.006575 0.414508 16 6 0 -0.370228 0.693498 -1.084123 17 6 0 -0.376795 -0.716044 -1.080510 18 1 0 -0.105803 1.325566 -1.919878 19 1 0 -0.079025 -1.353432 -1.899690 20 6 0 -1.472514 1.140941 -0.201183 21 8 0 -1.900933 2.242825 0.014670 22 6 0 -1.473025 -1.142493 -0.186467 23 8 0 -1.896121 -2.237934 0.069823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994843 0.8648541 0.6642483 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.2184450501 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 0.026190 -0.007490 0.023992 Ang= 4.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678097469 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.0092 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 0.001010593 -0.000408364 -0.003973097 2 6 0.011925655 0.002293194 -0.000320779 3 6 -0.002280954 -0.007571291 0.009046030 4 6 0.000116475 -0.001794061 0.001635203 5 1 -0.005785284 0.002963206 0.000224280 6 1 -0.001616434 0.007106532 -0.001793051 7 6 -0.001079669 -0.001215331 -0.001998985 8 1 0.000096296 -0.000239528 -0.000667129 9 1 -0.000464192 -0.000021075 0.000086585 10 6 -0.001253956 -0.002104785 -0.001587920 11 1 0.000183462 0.000768603 0.000773230 12 1 0.000169129 -0.000789321 -0.000283826 13 1 -0.000345626 0.000041194 0.000694595 14 1 0.000749404 0.000180641 0.000045106 15 8 0.002378676 -0.000255026 0.000061899 16 6 -0.003024620 0.002732721 -0.001520558 17 6 -0.002690916 -0.000017690 -0.004128212 18 1 0.000082670 -0.001012581 0.000924288 19 1 0.001565958 0.000713419 0.001861240 20 6 -0.000036944 -0.003228042 0.002197756 21 8 -0.000313594 -0.000187671 -0.001707160 22 6 0.001499039 0.002059840 0.000987179 23 8 -0.000885169 -0.000014584 -0.000556673 ------------------------------------------------------------------- Cartesian Forces: Max 0.011925655 RMS 0.002736262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008713093 RMS 0.001687916 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04161 -0.00754 0.00242 0.00494 0.00633 Eigenvalues --- 0.00749 0.01066 0.01215 0.01688 0.01754 Eigenvalues --- 0.02193 0.02302 0.02439 0.02636 0.02970 Eigenvalues --- 0.03120 0.03202 0.03454 0.03690 0.03794 Eigenvalues --- 0.04010 0.04168 0.04289 0.04392 0.04674 Eigenvalues --- 0.04863 0.05136 0.06026 0.06882 0.07050 Eigenvalues --- 0.07415 0.07934 0.09559 0.10205 0.11001 Eigenvalues --- 0.13133 0.13407 0.16403 0.17325 0.19370 Eigenvalues --- 0.20187 0.21211 0.21796 0.22855 0.24062 Eigenvalues --- 0.24812 0.25240 0.25517 0.27701 0.27861 Eigenvalues --- 0.28426 0.28976 0.29018 0.29289 0.29357 Eigenvalues --- 0.29517 0.29575 0.29652 0.29821 0.29933 Eigenvalues --- 0.32469 0.75120 0.75919 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.63939 -0.57581 0.13720 -0.13200 -0.11232 D71 D69 D29 A14 D79 1 0.11015 0.10508 0.10148 0.09967 -0.09745 RFO step: Lambda0=1.923319868D-04 Lambda=-1.03864621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.04282747 RMS(Int)= 0.00193835 Iteration 2 RMS(Cart)= 0.00177294 RMS(Int)= 0.00085916 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00085914 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62443 0.00871 0.00000 0.01925 0.01930 2.64373 R2 2.63704 -0.00007 0.00000 0.02056 0.02045 2.65750 R3 2.05360 0.00045 0.00000 -0.00076 -0.00076 2.05285 R4 2.86743 -0.00199 0.00000 -0.01689 -0.01723 2.85019 R5 2.05536 0.00016 0.00000 -0.00010 -0.00010 2.05526 R6 4.20667 -0.00006 0.00000 -0.05455 -0.05377 4.15290 R7 2.66248 -0.00808 0.00000 -0.02779 -0.02793 2.63456 R8 2.85725 0.00201 0.00000 0.01111 0.01178 2.86903 R9 2.05414 0.00023 0.00000 0.00105 0.00105 2.05519 R10 4.23303 -0.00212 0.00000 0.08798 0.08705 4.32009 R11 2.05207 0.00151 0.00000 0.00395 0.00395 2.05602 R12 2.06514 0.00005 0.00000 -0.00002 -0.00002 2.06512 R13 2.07481 0.00003 0.00000 -0.00108 -0.00108 2.07373 R14 2.94374 -0.00131 0.00000 -0.00095 -0.00058 2.94316 R15 2.06463 0.00067 0.00000 -0.00007 -0.00007 2.06456 R16 2.07543 0.00004 0.00000 0.00085 0.00085 2.07629 R17 2.64338 0.00073 0.00000 0.01040 0.01045 2.65383 R18 2.65357 -0.00132 0.00000 -0.00994 -0.00993 2.64363 R19 2.66369 -0.00088 0.00000 0.00049 0.00016 2.66385 R20 2.04223 0.00012 0.00000 -0.00079 -0.00079 2.04144 R21 2.79962 -0.00028 0.00000 -0.00845 -0.00844 2.79117 R22 2.04054 0.00013 0.00000 0.00045 0.00045 2.04100 R23 2.79200 0.00096 0.00000 0.00748 0.00745 2.79945 R24 2.27104 -0.00013 0.00000 0.00008 0.00008 2.27112 R25 2.27136 -0.00057 0.00000 -0.00035 -0.00035 2.27101 A1 2.06041 0.00020 0.00000 -0.00903 -0.00887 2.05154 A2 2.04833 0.00624 0.00000 0.14254 0.14052 2.18885 A3 2.14334 -0.00652 0.00000 -0.14459 -0.14335 1.99999 A4 2.09944 -0.00162 0.00000 0.00997 0.01013 2.10957 A5 2.07907 0.00151 0.00000 -0.01331 -0.01370 2.06537 A6 1.64597 -0.00063 0.00000 0.00161 0.00093 1.64689 A7 2.01784 -0.00025 0.00000 -0.00258 -0.00215 2.01569 A8 1.73123 0.00145 0.00000 0.03326 0.03290 1.76413 A9 1.72744 0.00003 0.00000 -0.02168 -0.02179 1.70565 A10 2.07807 0.00040 0.00000 0.00516 0.00470 2.08277 A11 2.08457 -0.00144 0.00000 0.00099 0.00111 2.08568 A12 1.64354 0.00266 0.00000 0.00907 0.00953 1.65306 A13 2.02591 0.00024 0.00000 0.00036 0.00034 2.02625 A14 1.73482 -0.00062 0.00000 -0.01752 -0.01793 1.71689 A15 1.74344 -0.00035 0.00000 -0.00598 -0.00550 1.73794 A16 2.07472 -0.00078 0.00000 -0.00823 -0.00830 2.06643 A17 2.02976 0.00716 0.00000 0.11769 0.11605 2.14580 A18 2.14117 -0.00628 0.00000 -0.11948 -0.11822 2.02295 A19 1.92705 0.00051 0.00000 0.00976 0.00995 1.93699 A20 1.86447 0.00090 0.00000 -0.00048 -0.00029 1.86418 A21 1.97422 -0.00214 0.00000 -0.01629 -0.01689 1.95734 A22 1.83736 -0.00039 0.00000 0.00029 0.00018 1.83754 A23 1.94530 0.00050 0.00000 -0.00052 -0.00057 1.94472 A24 1.90846 0.00078 0.00000 0.00853 0.00895 1.91741 A25 1.96083 0.00217 0.00000 0.00820 0.00869 1.96953 A26 1.93835 -0.00085 0.00000 -0.01091 -0.01110 1.92725 A27 1.86005 -0.00063 0.00000 0.00062 0.00050 1.86054 A28 1.94531 -0.00093 0.00000 0.00512 0.00514 1.95045 A29 1.91474 -0.00044 0.00000 -0.00913 -0.00941 1.90532 A30 1.83841 0.00058 0.00000 0.00556 0.00565 1.84406 A31 1.90425 -0.00176 0.00000 -0.00486 -0.00514 1.89911 A32 1.87947 -0.00004 0.00000 -0.02238 -0.02364 1.85583 A33 1.59993 -0.00052 0.00000 -0.01923 -0.01870 1.58123 A34 1.76714 0.00115 0.00000 0.03257 0.03302 1.80015 A35 2.19936 0.00051 0.00000 0.00608 0.00602 2.20538 A36 1.87237 -0.00165 0.00000 -0.00131 -0.00122 1.87115 A37 2.05590 0.00096 0.00000 0.00350 0.00348 2.05938 A38 1.86159 0.00008 0.00000 0.01207 0.01176 1.87335 A39 1.59669 0.00132 0.00000 0.02920 0.02931 1.62601 A40 1.74233 -0.00068 0.00000 -0.01085 -0.01034 1.73199 A41 2.19820 -0.00074 0.00000 -0.01455 -0.01470 2.18349 A42 1.86883 0.00072 0.00000 -0.00123 -0.00166 1.86717 A43 2.08667 -0.00049 0.00000 -0.00223 -0.00234 2.08433 A44 1.87994 0.00209 0.00000 0.00225 0.00197 1.88191 A45 2.12592 -0.00136 0.00000 -0.00566 -0.00553 2.12039 A46 2.27733 -0.00073 0.00000 0.00342 0.00355 2.28088 A47 1.88333 0.00061 0.00000 -0.00117 -0.00151 1.88182 A48 2.11703 0.00017 0.00000 0.00634 0.00650 2.12353 A49 2.28269 -0.00078 0.00000 -0.00514 -0.00497 2.27772 D1 -0.60057 -0.00203 0.00000 -0.02771 -0.02779 -0.62836 D2 2.99548 -0.00109 0.00000 -0.01236 -0.01323 2.98224 D3 1.20180 -0.00106 0.00000 0.01460 0.01410 1.21590 D4 2.79870 -0.00071 0.00000 0.03941 0.04255 2.84125 D5 0.11157 0.00023 0.00000 0.05475 0.05710 0.16867 D6 -1.68211 0.00026 0.00000 0.08172 0.08443 -1.59768 D7 -0.00858 0.00017 0.00000 0.01949 0.01880 0.01022 D8 -2.86727 0.00082 0.00000 0.07603 0.07752 -2.78976 D9 2.86038 0.00085 0.00000 -0.00503 -0.00149 2.85888 D10 0.00168 0.00150 0.00000 0.05150 0.05722 0.05891 D11 2.74858 0.00010 0.00000 0.00310 0.00289 2.75147 D12 -1.54554 0.00038 0.00000 0.00803 0.00792 -1.53762 D13 0.55509 0.00067 0.00000 0.00851 0.00874 0.56383 D14 -0.83228 -0.00035 0.00000 -0.01456 -0.01427 -0.84655 D15 1.15678 -0.00007 0.00000 -0.00963 -0.00924 1.14754 D16 -3.02577 0.00022 0.00000 -0.00915 -0.00842 -3.03420 D17 0.99412 0.00039 0.00000 -0.02229 -0.02225 0.97188 D18 2.98319 0.00067 0.00000 -0.01737 -0.01722 2.96597 D19 -1.19936 0.00096 0.00000 -0.01688 -0.01640 -1.21576 D20 -1.05579 0.00176 0.00000 -0.06057 -0.06131 -1.11710 D21 1.18467 0.00152 0.00000 -0.06126 -0.06146 1.12321 D22 -2.99799 0.00122 0.00000 -0.05866 -0.05895 -3.05694 D23 1.06720 0.00021 0.00000 -0.04366 -0.04394 1.02327 D24 -2.97552 -0.00003 0.00000 -0.04435 -0.04409 -3.01961 D25 -0.87500 -0.00033 0.00000 -0.04175 -0.04158 -0.91658 D26 3.12606 0.00034 0.00000 -0.04335 -0.04371 3.08235 D27 -0.91666 0.00010 0.00000 -0.04404 -0.04386 -0.96052 D28 1.18386 -0.00020 0.00000 -0.04144 -0.04136 1.14250 D29 0.63459 0.00102 0.00000 -0.00735 -0.00727 0.62732 D30 -2.80888 0.00268 0.00000 -0.02594 -0.02326 -2.83214 D31 -2.97806 -0.00077 0.00000 0.00795 0.00747 -2.97059 D32 -0.13836 0.00089 0.00000 -0.01064 -0.00852 -0.14687 D33 -1.16604 0.00010 0.00000 0.00661 0.00701 -1.15903 D34 1.67367 0.00176 0.00000 -0.01197 -0.00898 1.66469 D35 -0.61402 -0.00252 0.00000 -0.01512 -0.01507 -0.62909 D36 -2.80616 -0.00229 0.00000 -0.01968 -0.01984 -2.82599 D37 1.48353 -0.00220 0.00000 -0.02115 -0.02125 1.46228 D38 2.98321 -0.00033 0.00000 -0.03002 -0.02947 2.95374 D39 0.79107 -0.00010 0.00000 -0.03458 -0.03424 0.75683 D40 -1.20243 -0.00002 0.00000 -0.03606 -0.03565 -1.23808 D41 1.13397 0.00034 0.00000 -0.01348 -0.01335 1.12062 D42 -1.05816 0.00057 0.00000 -0.01804 -0.01812 -1.07628 D43 -3.05167 0.00066 0.00000 -0.01952 -0.01953 -3.07120 D44 0.98443 0.00152 0.00000 -0.04380 -0.04342 0.94101 D45 -1.26368 0.00120 0.00000 -0.03553 -0.03594 -1.29962 D46 2.94641 0.00017 0.00000 -0.03910 -0.03940 2.90702 D47 -1.11665 0.00060 0.00000 -0.04806 -0.04715 -1.16379 D48 2.91843 0.00028 0.00000 -0.03979 -0.03967 2.87875 D49 0.84534 -0.00075 0.00000 -0.04336 -0.04313 0.80221 D50 3.09380 0.00062 0.00000 -0.04167 -0.04098 3.05282 D51 0.84569 0.00031 0.00000 -0.03340 -0.03351 0.81218 D52 -1.22740 -0.00072 0.00000 -0.03697 -0.03696 -1.26437 D53 0.04129 -0.00061 0.00000 0.00751 0.00733 0.04862 D54 2.22963 -0.00078 0.00000 0.00336 0.00336 2.23299 D55 -2.02427 -0.00089 0.00000 0.00761 0.00751 -2.01676 D56 -2.14237 -0.00002 0.00000 0.00758 0.00759 -2.13477 D57 0.04597 -0.00019 0.00000 0.00343 0.00362 0.04959 D58 2.07525 -0.00030 0.00000 0.00768 0.00778 2.08303 D59 2.11667 -0.00031 0.00000 0.00234 0.00224 2.11890 D60 -1.97818 -0.00048 0.00000 -0.00181 -0.00173 -1.97991 D61 0.05110 -0.00059 0.00000 0.00244 0.00242 0.05352 D62 -0.16922 0.00013 0.00000 -0.02494 -0.02474 -0.19396 D63 2.97139 0.00058 0.00000 -0.02642 -0.02611 2.94528 D64 0.16388 -0.00007 0.00000 0.04397 0.04375 0.20763 D65 -2.99382 -0.00039 0.00000 0.04540 0.04516 -2.94867 D66 0.02757 0.00142 0.00000 0.06592 0.06564 0.09321 D67 -1.79632 -0.00004 0.00000 0.02430 0.02443 -1.77189 D68 1.88042 0.00098 0.00000 0.05819 0.05814 1.93856 D69 1.87133 0.00096 0.00000 0.02438 0.02394 1.89526 D70 0.04743 -0.00050 0.00000 -0.01724 -0.01727 0.03016 D71 -2.55901 0.00052 0.00000 0.01664 0.01644 -2.54257 D72 -1.86223 0.00085 0.00000 0.03921 0.03904 -1.82319 D73 2.59706 -0.00061 0.00000 -0.00241 -0.00217 2.59489 D74 -0.00938 0.00041 0.00000 0.03147 0.03154 0.02216 D75 -1.85859 -0.00017 0.00000 0.00591 0.00682 -1.85176 D76 1.28410 -0.00067 0.00000 0.00757 0.00837 1.29248 D77 0.10878 -0.00030 0.00000 -0.00553 -0.00578 0.10299 D78 -3.03172 -0.00080 0.00000 -0.00387 -0.00423 -3.03595 D79 2.71494 -0.00048 0.00000 0.00908 0.00902 2.72397 D80 -0.42555 -0.00098 0.00000 0.01074 0.01057 -0.41498 D81 1.84367 -0.00036 0.00000 -0.03909 -0.03942 1.80425 D82 -1.27974 -0.00001 0.00000 -0.04085 -0.04114 -1.32088 D83 -0.09284 -0.00039 0.00000 -0.04757 -0.04764 -0.14049 D84 3.06693 -0.00004 0.00000 -0.04933 -0.04936 3.01757 D85 -2.73991 0.00067 0.00000 -0.01174 -0.01169 -2.75160 D86 0.41986 0.00103 0.00000 -0.01351 -0.01341 0.40646 Item Value Threshold Converged? Maximum Force 0.008713 0.000015 NO RMS Force 0.001688 0.000010 NO Maximum Displacement 0.161978 0.000060 NO RMS Displacement 0.042954 0.000040 NO Predicted change in Energy=-4.106586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827441 1.157852 0.609709 2 6 0 0.504567 1.022130 0.204067 3 6 0 -0.574583 3.514914 0.201718 4 6 0 -1.377843 2.451951 0.612245 5 1 0 -1.387221 0.427389 1.186912 6 1 0 -2.260223 2.718522 1.190249 7 6 0 1.070289 1.885111 -0.895962 8 1 0 2.159251 1.944346 -0.825980 9 1 0 0.869010 1.366177 -1.841698 10 6 0 0.423978 3.301892 -0.921897 11 1 0 1.178995 4.091518 -0.915740 12 1 0 -0.129897 3.428564 -1.862306 13 1 0 -0.921705 4.535419 0.346150 14 1 0 0.989627 0.058087 0.338984 15 8 0 3.067545 3.341917 1.195549 16 6 0 0.869844 3.351194 1.966099 17 6 0 1.323555 2.016683 1.984420 18 1 0 0.132276 3.785975 2.624861 19 1 0 0.964679 1.247767 2.652613 20 6 0 2.008219 4.194075 1.547463 21 8 0 2.116599 5.389346 1.484511 22 6 0 2.755457 2.041290 1.605469 23 8 0 3.576025 1.163311 1.597743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399004 0.000000 3 C 2.405438 2.716347 0.000000 4 C 1.406286 2.398847 1.394149 0.000000 5 H 1.086321 2.213270 3.341227 2.104562 0.000000 6 H 2.196720 3.390334 2.110170 1.088000 2.451822 7 C 2.529294 1.508257 2.562569 2.930758 3.535911 8 H 3.405892 2.156259 3.316126 3.851907 4.350902 9 H 2.988435 2.106262 3.297965 3.499870 3.891578 10 C 2.916980 2.543935 1.518226 2.514468 3.998785 11 H 3.867709 3.336160 2.157827 3.400050 4.942919 12 H 3.428346 3.234712 2.113148 2.938460 4.459332 13 H 3.389146 3.794423 1.087560 2.149351 4.218945 14 H 2.141147 1.087596 3.796741 3.377894 2.550445 15 O 4.503805 3.596290 3.779249 4.570969 5.323484 16 C 3.087283 2.943250 2.286092 2.773744 3.774932 17 C 2.693363 2.197620 3.004271 3.061024 3.241941 18 H 3.448032 3.692924 2.538651 2.847929 3.956851 19 H 2.719050 2.501598 3.676434 3.331752 2.890109 20 C 4.258990 3.758579 2.990511 3.921102 5.083987 21 O 5.228593 4.828122 3.521578 4.647608 6.081639 22 C 3.822193 2.840620 3.902723 4.270750 4.465607 23 O 4.512954 3.375814 4.970560 5.212735 5.034300 6 7 8 9 10 6 H 0.000000 7 C 4.017357 0.000000 8 H 4.918971 1.092815 0.000000 9 H 4.562197 1.097370 1.740886 0.000000 10 C 3.465027 1.557453 2.205290 2.188854 0.000000 11 H 4.260109 2.209172 2.362056 2.894991 1.092519 12 H 3.789531 2.180943 2.918402 2.291654 1.098723 13 H 2.409409 3.540483 4.192832 4.247050 2.222700 14 H 4.285334 2.206720 2.506618 2.545786 3.525912 15 O 5.364118 3.238168 2.620072 4.238156 3.387274 16 C 3.286265 3.221951 3.381936 4.294137 2.922627 17 C 3.737211 2.894487 2.932911 3.907550 3.302678 18 H 2.986908 4.109665 4.405511 5.133064 3.591506 19 H 3.834269 3.606902 3.743371 4.496888 4.157994 20 C 4.530392 3.490180 3.273732 4.558641 3.066521 21 O 5.135802 4.363609 4.148278 5.367125 3.607385 22 C 5.078198 3.020156 2.505355 3.987157 3.662307 23 O 6.053637 3.608085 2.914052 4.381648 4.567004 11 12 13 14 15 11 H 0.000000 12 H 1.746051 0.000000 13 H 2.490453 2.594102 0.000000 14 H 4.228328 4.178412 4.868239 0.000000 15 O 2.930199 4.425112 4.249712 3.979320 0.000000 16 C 2.991429 3.957544 2.690033 3.675106 2.328889 17 C 3.568861 4.347784 3.750887 2.579742 2.328103 18 H 3.704705 4.509007 2.620128 4.456168 3.294834 19 H 4.567931 5.132101 4.436990 2.601699 3.306138 20 C 2.601058 4.096837 3.184985 4.427679 1.404346 21 O 2.885250 4.482476 3.355048 5.568179 2.275910 22 C 3.611809 4.719667 4.618235 2.941978 1.398951 23 O 4.542879 5.553123 5.759096 3.081469 2.273024 16 17 18 19 20 16 C 0.000000 17 C 1.409648 0.000000 18 H 1.080282 2.227039 0.000000 19 H 2.214656 1.080049 2.671361 0.000000 20 C 1.477024 2.323947 2.201476 3.315277 0.000000 21 O 2.437291 3.500526 2.794411 4.454667 1.201825 22 C 2.324099 1.481403 3.311219 2.221053 2.279520 23 O 3.499419 2.439547 4.448905 2.817625 3.412634 21 22 23 21 O 0.000000 22 C 3.410609 0.000000 23 O 4.472373 1.201765 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261069 -0.869794 -0.671689 2 6 0 1.282124 -1.382452 0.186252 3 6 0 1.534314 1.316945 0.018333 4 6 0 2.381903 0.528588 -0.758671 5 1 0 2.737324 -1.415904 -1.481033 6 1 0 2.862398 1.030017 -1.596189 7 6 0 0.963811 -0.699707 1.492918 8 1 0 -0.038067 -0.965260 1.839279 9 1 0 1.648720 -1.114957 2.243044 10 6 0 1.145590 0.844765 1.407919 11 1 0 0.257418 1.376788 1.756773 12 1 0 1.957886 1.150018 2.081854 13 1 0 1.498533 2.390894 -0.149422 14 1 0 1.073651 -2.449351 0.152658 15 8 0 -2.003642 0.057099 0.440682 16 6 0 -0.367115 0.695576 -1.088321 17 6 0 -0.399511 -0.713423 -1.060359 18 1 0 -0.092155 1.313268 -1.930855 19 1 0 -0.124169 -1.357463 -1.882493 20 6 0 -1.444882 1.175192 -0.199508 21 8 0 -1.851101 2.286693 0.010095 22 6 0 -1.521533 -1.102907 -0.174966 23 8 0 -1.994777 -2.183135 0.056090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014727 0.8542693 0.6597212 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7647195366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.10D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.009212 -0.003142 0.018033 Ang= 2.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676548013 A.U. after 15 cycles NFock= 15 Conv=0.50D-09 -V/T= 2.0092 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 -0.013090777 0.017233233 0.000395238 2 6 -0.000023056 -0.009800504 0.010312561 3 6 0.007799188 -0.001109745 -0.002303609 4 6 0.007172690 0.005976098 0.001054432 5 1 0.007108441 -0.008736953 -0.002770041 6 1 -0.003294040 -0.008279606 -0.001268356 7 6 -0.002840301 0.003037563 -0.001591472 8 1 -0.000022569 -0.000649565 0.000375780 9 1 -0.000756644 0.000622825 -0.000392564 10 6 -0.002380699 0.001181985 -0.001119837 11 1 0.000863737 0.000315753 -0.000099588 12 1 0.000172826 0.000270188 0.000228960 13 1 0.000479612 -0.000044288 0.000275165 14 1 0.000593920 -0.000468104 -0.000258052 15 8 0.002393212 0.000699784 0.001699004 16 6 -0.002014198 0.000186197 -0.001071565 17 6 -0.002679649 0.001924727 -0.002650822 18 1 -0.000355355 -0.001197295 0.000739625 19 1 0.001758435 -0.000191106 0.001182845 20 6 -0.000083097 -0.001828664 -0.000330495 21 8 -0.000403676 -0.000262609 -0.001620591 22 6 0.000421103 0.001379691 0.000398769 23 8 -0.000819105 -0.000259605 -0.001185389 ------------------------------------------------------------------- Cartesian Forces: Max 0.017233233 RMS 0.004035115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011292344 RMS 0.001842854 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04135 -0.00847 0.00243 0.00617 0.00635 Eigenvalues --- 0.01038 0.01100 0.01221 0.01705 0.01756 Eigenvalues --- 0.02247 0.02316 0.02441 0.02916 0.02991 Eigenvalues --- 0.03130 0.03256 0.03625 0.03707 0.04008 Eigenvalues --- 0.04110 0.04231 0.04347 0.04668 0.04835 Eigenvalues --- 0.04966 0.05975 0.06863 0.07042 0.07314 Eigenvalues --- 0.07835 0.08903 0.10107 0.10367 0.11069 Eigenvalues --- 0.13116 0.13413 0.16403 0.17358 0.19370 Eigenvalues --- 0.20369 0.21366 0.22517 0.23018 0.24076 Eigenvalues --- 0.24808 0.25503 0.25882 0.27693 0.27858 Eigenvalues --- 0.28429 0.28977 0.29018 0.29289 0.29361 Eigenvalues --- 0.29517 0.29576 0.29652 0.29822 0.29929 Eigenvalues --- 0.32435 0.75116 0.75919 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D71 1 -0.63308 -0.58390 0.13118 -0.12674 0.11291 D69 R2 D29 A14 A8 1 0.11062 -0.10837 0.09953 0.09695 0.09653 RFO step: Lambda0=2.002886096D-04 Lambda=-8.69577005D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.07537422 RMS(Int)= 0.00222541 Iteration 2 RMS(Cart)= 0.00275240 RMS(Int)= 0.00059175 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00059173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 -0.00214 0.00000 0.00783 0.00836 2.65210 R2 2.65750 -0.00445 0.00000 -0.01506 -0.01516 2.64234 R3 2.05285 0.00074 0.00000 0.00182 0.00182 2.05467 R4 2.85019 0.00286 0.00000 0.02487 0.02476 2.87495 R5 2.05526 0.00065 0.00000 0.00001 0.00001 2.05527 R6 4.15290 -0.00108 0.00000 -0.10271 -0.10277 4.05013 R7 2.63456 0.00321 0.00000 -0.01024 -0.01087 2.62369 R8 2.86903 -0.00265 0.00000 -0.02028 -0.01984 2.84919 R9 2.05519 -0.00016 0.00000 -0.00062 -0.00062 2.05457 R10 4.32009 -0.00180 0.00000 0.18527 0.18506 4.50515 R11 2.05602 -0.00003 0.00000 0.00217 0.00217 2.05819 R12 2.06512 -0.00003 0.00000 0.00038 0.00038 2.06551 R13 2.07373 0.00018 0.00000 -0.00085 -0.00085 2.07288 R14 2.94316 -0.00121 0.00000 0.00626 0.00667 2.94983 R15 2.06456 0.00082 0.00000 0.00082 0.00082 2.06538 R16 2.07629 -0.00025 0.00000 0.00103 0.00103 2.07732 R17 2.65383 0.00015 0.00000 0.00866 0.00877 2.66260 R18 2.64363 -0.00016 0.00000 -0.01446 -0.01431 2.62933 R19 2.66385 -0.00152 0.00000 -0.01578 -0.01612 2.64773 R20 2.04144 0.00021 0.00000 -0.00222 -0.00222 2.03922 R21 2.79117 0.00026 0.00000 -0.00970 -0.00976 2.78141 R22 2.04100 0.00028 0.00000 0.00058 0.00058 2.04158 R23 2.79945 0.00068 0.00000 0.00855 0.00851 2.80795 R24 2.27112 -0.00021 0.00000 0.00053 0.00053 2.27164 R25 2.27101 -0.00036 0.00000 -0.00049 -0.00049 2.27052 A1 2.05154 0.00129 0.00000 0.01350 0.01368 2.06523 A2 2.18885 -0.01129 0.00000 -0.10828 -0.10816 2.08069 A3 1.99999 0.01002 0.00000 0.08630 0.08554 2.08553 A4 2.10957 -0.00289 0.00000 -0.05189 -0.05201 2.05756 A5 2.06537 0.00156 0.00000 0.03156 0.03034 2.09571 A6 1.64689 0.00166 0.00000 0.05210 0.05264 1.69954 A7 2.01569 0.00066 0.00000 -0.00065 -0.00054 2.01515 A8 1.76413 -0.00095 0.00000 0.00207 0.00196 1.76609 A9 1.70565 0.00081 0.00000 -0.00772 -0.00782 1.69782 A10 2.08277 0.00015 0.00000 -0.00059 -0.00089 2.08189 A11 2.08568 0.00038 0.00000 0.00558 0.00564 2.09132 A12 1.65306 -0.00036 0.00000 0.01645 0.01534 1.66840 A13 2.02625 -0.00065 0.00000 0.01395 0.01321 2.03946 A14 1.71689 0.00094 0.00000 -0.05045 -0.05007 1.66682 A15 1.73794 -0.00026 0.00000 -0.00988 -0.00917 1.72877 A16 2.06643 0.00013 0.00000 0.00773 0.00684 2.07327 A17 2.14580 -0.00802 0.00000 -0.05373 -0.05388 2.09193 A18 2.02295 0.00828 0.00000 0.05489 0.05531 2.07826 A19 1.93699 -0.00128 0.00000 -0.00574 -0.00583 1.93116 A20 1.86418 -0.00020 0.00000 -0.00937 -0.00899 1.85519 A21 1.95734 0.00219 0.00000 0.02346 0.02302 1.98036 A22 1.83754 0.00054 0.00000 0.00450 0.00437 1.84192 A23 1.94472 -0.00034 0.00000 -0.00303 -0.00290 1.94183 A24 1.91741 -0.00103 0.00000 -0.01165 -0.01149 1.90591 A25 1.96953 -0.00197 0.00000 -0.01389 -0.01376 1.95577 A26 1.92725 0.00094 0.00000 0.00281 0.00298 1.93023 A27 1.86054 0.00049 0.00000 0.00445 0.00415 1.86469 A28 1.95045 0.00020 0.00000 0.01120 0.01106 1.96151 A29 1.90532 0.00083 0.00000 -0.00497 -0.00491 1.90041 A30 1.84406 -0.00035 0.00000 0.00089 0.00091 1.84497 A31 1.89911 -0.00130 0.00000 -0.00907 -0.00918 1.88993 A32 1.85583 0.00114 0.00000 -0.02062 -0.02212 1.83372 A33 1.58123 0.00021 0.00000 -0.02396 -0.02279 1.55843 A34 1.80015 -0.00133 0.00000 -0.00608 -0.00571 1.79444 A35 2.20538 -0.00078 0.00000 0.00940 0.00890 2.21428 A36 1.87115 -0.00024 0.00000 -0.00093 -0.00143 1.86973 A37 2.05938 0.00096 0.00000 0.02203 0.02149 2.08088 A38 1.87335 -0.00062 0.00000 0.01964 0.01768 1.89103 A39 1.62601 0.00020 0.00000 0.02960 0.02962 1.65563 A40 1.73199 0.00054 0.00000 -0.03788 -0.03639 1.69560 A41 2.18349 0.00037 0.00000 -0.00111 -0.00085 2.18264 A42 1.86717 -0.00005 0.00000 -0.00089 -0.00145 1.86572 A43 2.08433 -0.00039 0.00000 -0.00814 -0.00790 2.07643 A44 1.88191 0.00099 0.00000 0.00767 0.00720 1.88911 A45 2.12039 -0.00070 0.00000 -0.00941 -0.00921 2.11118 A46 2.28088 -0.00029 0.00000 0.00177 0.00197 2.28285 A47 1.88182 0.00076 0.00000 0.00126 0.00082 1.88263 A48 2.12353 -0.00001 0.00000 0.00713 0.00733 2.13086 A49 2.27772 -0.00075 0.00000 -0.00848 -0.00825 2.26947 D1 -0.62836 -0.00076 0.00000 -0.04519 -0.04462 -0.67298 D2 2.98224 0.00063 0.00000 0.00431 0.00496 2.98720 D3 1.21590 -0.00153 0.00000 -0.02206 -0.02396 1.19194 D4 2.84125 -0.00281 0.00000 -0.03121 -0.03116 2.81009 D5 0.16867 -0.00142 0.00000 0.01829 0.01842 0.18708 D6 -1.59768 -0.00359 0.00000 -0.00809 -0.01050 -1.60818 D7 0.01022 0.00135 0.00000 0.06346 0.06351 0.07373 D8 -2.78976 -0.00168 0.00000 0.02178 0.02360 -2.76616 D9 2.85888 -0.00064 0.00000 0.01595 0.01400 2.87288 D10 0.05891 -0.00366 0.00000 -0.02574 -0.02592 0.03299 D11 2.75147 0.00097 0.00000 0.01402 0.01340 2.76487 D12 -1.53762 0.00085 0.00000 0.01123 0.01072 -1.52691 D13 0.56383 0.00074 0.00000 0.00464 0.00416 0.56799 D14 -0.84655 -0.00012 0.00000 -0.02544 -0.02520 -0.87175 D15 1.14754 -0.00024 0.00000 -0.02822 -0.02788 1.11966 D16 -3.03420 -0.00034 0.00000 -0.03481 -0.03444 -3.06863 D17 0.97188 0.00052 0.00000 -0.03343 -0.03334 0.93854 D18 2.96597 0.00040 0.00000 -0.03621 -0.03602 2.92995 D19 -1.21576 0.00030 0.00000 -0.04280 -0.04258 -1.25834 D20 -1.11710 0.00183 0.00000 -0.04445 -0.04585 -1.16295 D21 1.12321 0.00213 0.00000 -0.02635 -0.02668 1.09654 D22 -3.05694 0.00185 0.00000 -0.03421 -0.03463 -3.09158 D23 1.02327 -0.00092 0.00000 -0.08340 -0.08439 0.93887 D24 -3.01961 -0.00062 0.00000 -0.06530 -0.06522 -3.08482 D25 -0.91658 -0.00090 0.00000 -0.07316 -0.07317 -0.98975 D26 3.08235 -0.00023 0.00000 -0.08581 -0.08676 2.99559 D27 -0.96052 0.00006 0.00000 -0.06771 -0.06758 -1.02810 D28 1.14250 -0.00021 0.00000 -0.07557 -0.07554 1.06697 D29 0.62732 0.00104 0.00000 -0.01428 -0.01405 0.61327 D30 -2.83214 0.00080 0.00000 0.00406 0.00452 -2.82763 D31 -2.97059 0.00056 0.00000 0.03528 0.03550 -2.93509 D32 -0.14687 0.00033 0.00000 0.05362 0.05407 -0.09281 D33 -1.15903 0.00012 0.00000 0.03489 0.03538 -1.12364 D34 1.66469 -0.00011 0.00000 0.05323 0.05395 1.71864 D35 -0.62909 -0.00039 0.00000 -0.01908 -0.01875 -0.64783 D36 -2.82599 0.00012 0.00000 -0.02555 -0.02523 -2.85122 D37 1.46228 -0.00020 0.00000 -0.03041 -0.03007 1.43221 D38 2.95374 -0.00018 0.00000 -0.06504 -0.06506 2.88868 D39 0.75683 0.00032 0.00000 -0.07150 -0.07154 0.68529 D40 -1.23808 0.00000 0.00000 -0.07636 -0.07638 -1.31446 D41 1.12062 -0.00021 0.00000 -0.03007 -0.03063 1.09000 D42 -1.07628 0.00030 0.00000 -0.03654 -0.03711 -1.11339 D43 -3.07120 -0.00002 0.00000 -0.04140 -0.04195 -3.11314 D44 0.94101 -0.00040 0.00000 -0.09262 -0.09230 0.84872 D45 -1.29962 0.00007 0.00000 -0.08846 -0.08873 -1.38835 D46 2.90702 -0.00080 0.00000 -0.10390 -0.10420 2.80282 D47 -1.16379 -0.00065 0.00000 -0.08640 -0.08555 -1.24935 D48 2.87875 -0.00018 0.00000 -0.08224 -0.08198 2.79677 D49 0.80221 -0.00104 0.00000 -0.09769 -0.09746 0.70475 D50 3.05282 -0.00015 0.00000 -0.08475 -0.08457 2.96825 D51 0.81218 0.00032 0.00000 -0.08060 -0.08100 0.73118 D52 -1.26437 -0.00055 0.00000 -0.09604 -0.09647 -1.36084 D53 0.04862 -0.00022 0.00000 0.01499 0.01467 0.06329 D54 2.23299 -0.00036 0.00000 0.01678 0.01658 2.24956 D55 -2.01676 -0.00015 0.00000 0.02138 0.02114 -1.99562 D56 -2.13477 0.00006 0.00000 0.00698 0.00686 -2.12792 D57 0.04959 -0.00007 0.00000 0.00876 0.00877 0.05836 D58 2.08303 0.00013 0.00000 0.01336 0.01333 2.09636 D59 2.11890 0.00024 0.00000 0.01043 0.01022 2.12912 D60 -1.97991 0.00010 0.00000 0.01221 0.01213 -1.96779 D61 0.05352 0.00030 0.00000 0.01681 0.01669 0.07021 D62 -0.19396 0.00076 0.00000 0.01757 0.01796 -0.17599 D63 2.94528 0.00072 0.00000 0.02982 0.03029 2.97557 D64 0.20763 -0.00071 0.00000 0.02015 0.01963 0.22726 D65 -2.94867 -0.00110 0.00000 0.01462 0.01386 -2.93480 D66 0.09321 -0.00132 0.00000 0.08099 0.08008 0.17329 D67 -1.77189 -0.00127 0.00000 0.02576 0.02560 -1.74629 D68 1.93856 -0.00098 0.00000 0.04603 0.04564 1.98420 D69 1.89526 -0.00046 0.00000 0.03657 0.03576 1.93103 D70 0.03016 -0.00041 0.00000 -0.01865 -0.01872 0.01144 D71 -2.54257 -0.00013 0.00000 0.00161 0.00132 -2.54125 D72 -1.82319 -0.00021 0.00000 0.09721 0.09650 -1.72670 D73 2.59489 -0.00016 0.00000 0.04198 0.04202 2.63691 D74 0.02216 0.00013 0.00000 0.06225 0.06206 0.08421 D75 -1.85176 -0.00107 0.00000 -0.02513 -0.02393 -1.87569 D76 1.29248 -0.00102 0.00000 -0.03889 -0.03787 1.25460 D77 0.10299 -0.00046 0.00000 -0.05103 -0.05138 0.05161 D78 -3.03595 -0.00041 0.00000 -0.06479 -0.06533 -3.10128 D79 2.72397 -0.00085 0.00000 -0.00035 -0.00023 2.72374 D80 -0.41498 -0.00080 0.00000 -0.01411 -0.01417 -0.42915 D81 1.80425 -0.00027 0.00000 -0.04776 -0.04906 1.75519 D82 -1.32088 0.00015 0.00000 -0.04175 -0.04287 -1.36375 D83 -0.14049 0.00021 0.00000 -0.05398 -0.05378 -0.19427 D84 3.01757 0.00063 0.00000 -0.04797 -0.04759 2.96998 D85 -2.75160 0.00019 0.00000 -0.03763 -0.03775 -2.78934 D86 0.40646 0.00061 0.00000 -0.03162 -0.03156 0.37490 Item Value Threshold Converged? Maximum Force 0.011292 0.000015 NO RMS Force 0.001843 0.000010 NO Maximum Displacement 0.327836 0.000060 NO RMS Displacement 0.075386 0.000040 NO Predicted change in Energy=-3.902104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827371 1.165172 0.575190 2 6 0 0.534949 1.058754 0.255230 3 6 0 -0.644181 3.524956 0.187203 4 6 0 -1.410060 2.436225 0.581840 5 1 0 -1.312420 0.351174 1.108403 6 1 0 -2.326303 2.609762 1.144538 7 6 0 1.081208 1.961597 -0.840673 8 1 0 2.164265 2.072839 -0.744215 9 1 0 0.923742 1.427980 -1.786023 10 6 0 0.373608 3.351186 -0.911500 11 1 0 1.084914 4.180996 -0.911374 12 1 0 -0.170169 3.425436 -1.863964 13 1 0 -1.006893 4.534275 0.365488 14 1 0 1.051653 0.109917 0.380132 15 8 0 3.099370 3.224320 1.145930 16 6 0 0.922641 3.367828 1.977158 17 6 0 1.305389 2.020374 2.008849 18 1 0 0.210202 3.853946 2.625690 19 1 0 0.918853 1.281483 2.695727 20 6 0 2.073529 4.133578 1.471731 21 8 0 2.220886 5.315741 1.311028 22 6 0 2.741661 1.970370 1.631312 23 8 0 3.521529 1.057520 1.677478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403429 0.000000 3 C 2.398473 2.734434 0.000000 4 C 1.398265 2.405652 1.388397 0.000000 5 H 1.087282 2.154378 3.371653 2.152728 0.000000 6 H 2.158192 3.373908 2.140935 1.089149 2.475982 7 C 2.506319 1.521358 2.545111 2.907788 3.481640 8 H 3.393313 2.163777 3.295991 3.829657 4.299263 9 H 2.951405 2.110498 3.278614 3.474185 3.812825 10 C 2.903662 2.577312 1.507726 2.499738 3.990335 11 H 3.868061 3.378139 2.151053 3.390990 4.949166 12 H 3.389716 3.254130 2.107576 2.915103 4.426148 13 H 3.380393 3.803772 1.087230 2.147363 4.259531 14 H 2.163872 1.087601 3.817796 3.392997 2.485442 15 O 4.470473 3.472647 3.876044 4.612402 5.265004 16 C 3.143207 2.906401 2.384023 2.873377 3.853626 17 C 2.708397 2.143238 3.063166 3.095635 3.232639 18 H 3.537034 3.679353 2.604693 2.968587 4.109738 19 H 2.749456 2.480528 3.710653 3.350491 2.891998 20 C 4.246226 3.647142 3.066983 3.975966 5.089522 21 O 5.201976 4.698833 3.560689 4.691173 6.096904 22 C 3.808113 2.755761 3.995762 4.307575 4.396680 23 O 4.487712 3.307937 5.065797 5.236585 4.918315 6 7 8 9 10 6 H 0.000000 7 C 3.996537 0.000000 8 H 4.901109 1.093019 0.000000 9 H 4.532945 1.096918 1.743589 0.000000 10 C 3.473689 1.560984 2.206493 2.183154 0.000000 11 H 4.281583 2.220528 2.374293 2.893110 1.092950 12 H 3.790161 2.180801 2.921120 2.278716 1.099270 13 H 2.459982 3.526140 4.164895 4.243280 2.221751 14 H 4.271315 2.218098 2.520937 2.538873 3.554418 15 O 5.460367 3.100651 2.402703 4.068974 3.417440 16 C 3.438540 3.153221 3.259525 4.233739 2.940418 17 C 3.779365 2.858931 2.884403 3.859746 3.341813 18 H 3.189932 4.044169 4.283336 5.085043 3.576476 19 H 3.834261 3.604863 3.743060 4.484146 4.194407 20 C 4.667718 3.324066 3.027424 4.388079 3.030125 21 O 5.294050 4.144751 3.839746 5.137022 3.494502 22 C 5.131279 2.977900 2.446838 3.908605 3.739013 23 O 6.073765 3.621271 2.955949 4.345293 4.676870 11 12 13 14 15 11 H 0.000000 12 H 1.747436 0.000000 13 H 2.476053 2.626802 0.000000 14 H 4.271157 4.185867 4.879833 0.000000 15 O 3.034101 4.448573 4.380237 3.805141 0.000000 16 C 3.005195 3.993968 2.771495 3.630582 2.334456 17 C 3.639313 4.376089 3.790381 2.523281 2.326474 18 H 3.658265 4.526069 2.655689 4.446158 3.306571 19 H 4.630975 5.154929 4.440627 2.598497 3.306227 20 C 2.580465 4.081974 3.297474 4.292513 1.408988 21 O 2.741742 4.401247 3.453012 5.416113 2.274431 22 C 3.754588 4.776288 4.714613 2.807644 1.391381 23 O 4.732372 5.637151 5.857964 2.946412 2.270634 16 17 18 19 20 16 C 0.000000 17 C 1.401119 0.000000 18 H 1.079107 2.223042 0.000000 19 H 2.206624 1.080357 2.669205 0.000000 20 C 1.471860 2.311745 2.209480 3.311478 0.000000 21 O 2.433831 3.490635 2.812122 4.459587 1.202103 22 C 2.319770 1.485904 3.308312 2.220399 2.269655 23 O 3.490207 2.438886 4.436663 2.803731 3.406048 21 22 23 21 O 0.000000 22 C 3.400779 0.000000 23 O 4.467483 1.201507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195016 -1.083858 -0.526631 2 6 0 1.101068 -1.416449 0.287171 3 6 0 1.703596 1.223453 -0.093624 4 6 0 2.467320 0.269001 -0.751950 5 1 0 2.597829 -1.831291 -1.205798 6 1 0 3.053124 0.566881 -1.620481 7 6 0 0.834984 -0.551614 1.510195 8 1 0 -0.204602 -0.650084 1.833081 9 1 0 1.436630 -0.975415 2.323611 10 6 0 1.225764 0.946246 1.309255 11 1 0 0.415822 1.627835 1.581232 12 1 0 2.059023 1.190110 1.983499 13 1 0 1.764683 2.266428 -0.394524 14 1 0 0.775290 -2.451087 0.366343 15 8 0 -1.986460 0.165397 0.442774 16 6 0 -0.352618 0.647128 -1.153528 17 6 0 -0.442820 -0.746455 -1.039852 18 1 0 -0.045792 1.207267 -2.023341 19 1 0 -0.201562 -1.449886 -1.823530 20 6 0 -1.359552 1.222059 -0.246935 21 8 0 -1.668663 2.365161 -0.040010 22 6 0 -1.593543 -1.033180 -0.144567 23 8 0 -2.135594 -2.075402 0.107574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2141167 0.8578059 0.6595842 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.2497077410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998804 0.034363 0.004413 0.034501 Ang= 5.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676977630 A.U. after 15 cycles NFock= 15 Conv=0.76D-09 -V/T= 2.0091 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 0.004022225 -0.002920384 0.005397705 2 6 -0.001683389 0.004521812 -0.002434083 3 6 0.003915971 0.002039871 0.000881291 4 6 -0.000051976 0.002920574 0.006058917 5 1 -0.001741456 -0.000815614 -0.001642097 6 1 -0.001131861 -0.002066473 -0.002606607 7 6 0.001580127 -0.001578385 -0.002219347 8 1 -0.001128538 -0.000215391 -0.001752621 9 1 -0.000248935 0.000354539 -0.000211738 10 6 -0.000932866 -0.002371662 -0.001896160 11 1 0.001167809 -0.000725256 0.000137917 12 1 0.000320268 0.000463495 0.000186202 13 1 -0.000314443 -0.000122672 -0.000255672 14 1 -0.001415962 -0.000641870 -0.000380693 15 8 0.001779335 0.001615590 0.004612899 16 6 -0.001726414 0.002026975 -0.001416576 17 6 -0.002026274 -0.003055409 -0.001637631 18 1 -0.001310793 -0.000340533 -0.000029358 19 1 0.001482103 -0.000211224 0.001521587 20 6 -0.000921819 0.002168894 -0.001086716 21 8 0.000008461 0.000573320 -0.000642332 22 6 0.000675441 -0.001007300 0.000749989 23 8 -0.000317016 -0.000612898 -0.001334876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058917 RMS 0.001968470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004059317 RMS 0.001134515 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04101 -0.00120 0.00314 0.00625 0.00755 Eigenvalues --- 0.01047 0.01063 0.01224 0.01722 0.01953 Eigenvalues --- 0.02239 0.02321 0.02435 0.02928 0.03074 Eigenvalues --- 0.03147 0.03244 0.03637 0.03746 0.04005 Eigenvalues --- 0.04149 0.04234 0.04350 0.04670 0.04914 Eigenvalues --- 0.05207 0.06051 0.06863 0.07036 0.07343 Eigenvalues --- 0.08062 0.09318 0.10228 0.10549 0.11079 Eigenvalues --- 0.13183 0.13554 0.16470 0.17394 0.19367 Eigenvalues --- 0.20366 0.21365 0.22599 0.23194 0.24081 Eigenvalues --- 0.24811 0.25534 0.25888 0.27716 0.27862 Eigenvalues --- 0.28430 0.28982 0.29019 0.29289 0.29410 Eigenvalues --- 0.29519 0.29576 0.29654 0.29837 0.29927 Eigenvalues --- 0.32565 0.75116 0.75926 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D69 1 -0.61331 -0.60148 0.13158 -0.12534 0.11983 D71 R2 D29 A8 D1 1 0.11381 -0.10934 0.10000 0.09704 -0.09580 RFO step: Lambda0=1.393979573D-04 Lambda=-3.56384395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.10670520 RMS(Int)= 0.00367467 Iteration 2 RMS(Cart)= 0.00476830 RMS(Int)= 0.00124326 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00124325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65210 -0.00181 0.00000 -0.00426 -0.00399 2.64811 R2 2.64234 0.00057 0.00000 0.01035 0.01006 2.65240 R3 2.05467 0.00058 0.00000 -0.00037 -0.00037 2.05429 R4 2.87495 0.00128 0.00000 -0.00692 -0.00663 2.86832 R5 2.05527 -0.00016 0.00000 -0.00011 -0.00011 2.05515 R6 4.05013 0.00212 0.00000 0.17464 0.17414 4.22428 R7 2.62369 0.00168 0.00000 0.00445 0.00390 2.62759 R8 2.84919 0.00233 0.00000 0.00672 0.00769 2.85688 R9 2.05457 -0.00005 0.00000 0.00106 0.00106 2.05563 R10 4.50515 -0.00251 0.00000 -0.19131 -0.19159 4.31355 R11 2.05819 -0.00072 0.00000 -0.00134 -0.00134 2.05686 R12 2.06551 -0.00129 0.00000 0.00055 0.00055 2.06606 R13 2.07288 0.00005 0.00000 0.00165 0.00165 2.07452 R14 2.94983 -0.00066 0.00000 -0.00731 -0.00568 2.94415 R15 2.06538 0.00021 0.00000 0.00021 0.00021 2.06558 R16 2.07732 -0.00029 0.00000 -0.00185 -0.00185 2.07546 R17 2.66260 0.00024 0.00000 -0.01435 -0.01412 2.64848 R18 2.62933 0.00118 0.00000 0.00659 0.00687 2.63620 R19 2.64773 0.00406 0.00000 0.01858 0.01693 2.66466 R20 2.03922 0.00069 0.00000 0.00050 0.00050 2.03972 R21 2.78141 0.00104 0.00000 0.01267 0.01257 2.79398 R22 2.04158 0.00058 0.00000 -0.00058 -0.00058 2.04100 R23 2.80795 0.00077 0.00000 -0.00814 -0.00821 2.79974 R24 2.27164 0.00065 0.00000 -0.00058 -0.00058 2.27107 R25 2.27052 0.00021 0.00000 0.00135 0.00135 2.27187 A1 2.06523 -0.00023 0.00000 0.00574 0.00605 2.07128 A2 2.08069 0.00139 0.00000 0.00881 0.00820 2.08889 A3 2.08553 -0.00055 0.00000 0.00024 -0.00077 2.08476 A4 2.05756 0.00155 0.00000 0.01443 0.01389 2.07145 A5 2.09571 -0.00121 0.00000 -0.00226 -0.00310 2.09261 A6 1.69954 -0.00280 0.00000 -0.01712 -0.01695 1.68259 A7 2.01515 -0.00078 0.00000 0.00581 0.00666 2.02180 A8 1.76609 0.00318 0.00000 -0.04087 -0.04289 1.72320 A9 1.69782 0.00057 0.00000 0.02157 0.02323 1.72105 A10 2.08189 -0.00063 0.00000 0.00723 0.00649 2.08838 A11 2.09132 -0.00021 0.00000 -0.01062 -0.01109 2.08023 A12 1.66840 -0.00186 0.00000 0.00295 0.00197 1.67036 A13 2.03946 0.00064 0.00000 -0.01546 -0.01532 2.02414 A14 1.66682 0.00326 0.00000 0.05263 0.05124 1.71806 A15 1.72877 -0.00084 0.00000 -0.00696 -0.00524 1.72354 A16 2.07327 -0.00032 0.00000 -0.01268 -0.01285 2.06042 A17 2.09193 -0.00125 0.00000 -0.00615 -0.00645 2.08548 A18 2.07826 0.00204 0.00000 0.02517 0.02518 2.10344 A19 1.93116 0.00121 0.00000 -0.00026 -0.00001 1.93115 A20 1.85519 0.00033 0.00000 0.00378 0.00404 1.85922 A21 1.98036 -0.00115 0.00000 -0.00769 -0.00844 1.97191 A22 1.84192 -0.00049 0.00000 -0.00219 -0.00232 1.83960 A23 1.94183 -0.00029 0.00000 0.00590 0.00576 1.94759 A24 1.90591 0.00045 0.00000 0.00075 0.00135 1.90727 A25 1.95577 0.00056 0.00000 0.00832 0.00826 1.96403 A26 1.93023 0.00052 0.00000 0.00271 0.00281 1.93304 A27 1.86469 -0.00026 0.00000 -0.00379 -0.00385 1.86084 A28 1.96151 -0.00091 0.00000 -0.00856 -0.00894 1.95258 A29 1.90041 -0.00008 0.00000 0.00419 0.00460 1.90502 A30 1.84497 0.00015 0.00000 -0.00331 -0.00332 1.84166 A31 1.88993 0.00121 0.00000 0.00459 0.00429 1.89422 A32 1.83372 -0.00047 0.00000 0.03238 0.02711 1.86082 A33 1.55843 -0.00077 0.00000 0.04579 0.04821 1.60665 A34 1.79444 0.00133 0.00000 -0.04866 -0.04645 1.74799 A35 2.21428 0.00070 0.00000 -0.01172 -0.01185 2.20243 A36 1.86973 0.00014 0.00000 -0.00701 -0.00727 1.86245 A37 2.08088 -0.00082 0.00000 -0.00043 -0.00049 2.08039 A38 1.89103 -0.00060 0.00000 -0.01191 -0.01749 1.87354 A39 1.65563 -0.00045 0.00000 -0.04574 -0.04410 1.61153 A40 1.69560 0.00206 0.00000 0.02778 0.03106 1.72666 A41 2.18264 0.00102 0.00000 0.01126 0.01240 2.19505 A42 1.86572 -0.00074 0.00000 0.00422 0.00296 1.86867 A43 2.07643 -0.00080 0.00000 0.00614 0.00591 2.08234 A44 1.88911 -0.00034 0.00000 0.00346 0.00239 1.89150 A45 2.11118 0.00002 0.00000 0.00402 0.00452 2.11570 A46 2.28285 0.00033 0.00000 -0.00755 -0.00702 2.27583 A47 1.88263 0.00010 0.00000 0.00667 0.00571 1.88835 A48 2.13086 0.00006 0.00000 -0.00977 -0.00933 2.12154 A49 2.26947 -0.00015 0.00000 0.00311 0.00361 2.27308 D1 -0.67298 -0.00048 0.00000 0.03057 0.03055 -0.64243 D2 2.98720 0.00065 0.00000 -0.00880 -0.00962 2.97758 D3 1.19194 0.00204 0.00000 -0.02310 -0.02578 1.16617 D4 2.81009 -0.00228 0.00000 -0.01655 -0.01582 2.79426 D5 0.18708 -0.00115 0.00000 -0.05593 -0.05599 0.13109 D6 -1.60818 0.00024 0.00000 -0.07022 -0.07215 -1.68033 D7 0.07373 -0.00067 0.00000 -0.04930 -0.04944 0.02429 D8 -2.76616 -0.00276 0.00000 -0.07708 -0.07615 -2.84230 D9 2.87288 0.00153 0.00000 -0.00032 -0.00139 2.87149 D10 0.03299 -0.00056 0.00000 -0.02811 -0.02810 0.00490 D11 2.76487 0.00050 0.00000 0.01694 0.01637 2.78124 D12 -1.52691 0.00070 0.00000 0.01629 0.01584 -1.51107 D13 0.56799 0.00081 0.00000 0.01524 0.01524 0.58322 D14 -0.87175 -0.00075 0.00000 0.05199 0.05196 -0.81979 D15 1.11966 -0.00055 0.00000 0.05134 0.05142 1.17108 D16 -3.06863 -0.00044 0.00000 0.05029 0.05082 -3.01781 D17 0.93854 0.00137 0.00000 0.05671 0.05757 0.99611 D18 2.92995 0.00157 0.00000 0.05606 0.05703 2.98698 D19 -1.25834 0.00167 0.00000 0.05500 0.05643 -1.20191 D20 -1.16295 -0.00164 0.00000 0.14676 0.14426 -1.01869 D21 1.09654 -0.00096 0.00000 0.13197 0.13143 1.22797 D22 -3.09158 -0.00151 0.00000 0.13411 0.13347 -2.95811 D23 0.93887 -0.00001 0.00000 0.14585 0.14368 1.08255 D24 -3.08482 0.00067 0.00000 0.13106 0.13085 -2.95397 D25 -0.98975 0.00012 0.00000 0.13320 0.13289 -0.85686 D26 2.99559 0.00012 0.00000 0.14805 0.14621 -3.14138 D27 -1.02810 0.00081 0.00000 0.13326 0.13339 -0.89471 D28 1.06697 0.00026 0.00000 0.13540 0.13542 1.20239 D29 0.61327 0.00016 0.00000 0.01422 0.01452 0.62779 D30 -2.82763 0.00166 0.00000 0.03637 0.03589 -2.79174 D31 -2.93509 -0.00024 0.00000 -0.04115 -0.04031 -2.97540 D32 -0.09281 0.00126 0.00000 -0.01900 -0.01895 -0.11175 D33 -1.12364 -0.00242 0.00000 -0.05009 -0.04791 -1.17155 D34 1.71864 -0.00092 0.00000 -0.02795 -0.02654 1.69210 D35 -0.64783 0.00017 0.00000 0.02766 0.02760 -0.62023 D36 -2.85122 0.00053 0.00000 0.03052 0.03090 -2.82032 D37 1.43221 0.00023 0.00000 0.03515 0.03553 1.46774 D38 2.88868 0.00074 0.00000 0.08051 0.07997 2.96865 D39 0.68529 0.00110 0.00000 0.08336 0.08327 0.76856 D40 -1.31446 0.00080 0.00000 0.08800 0.08790 -1.22656 D41 1.09000 -0.00021 0.00000 0.06327 0.06202 1.15201 D42 -1.11339 0.00015 0.00000 0.06612 0.06532 -1.04807 D43 -3.11314 -0.00015 0.00000 0.07075 0.06995 -3.04319 D44 0.84872 0.00129 0.00000 0.15043 0.15253 1.00125 D45 -1.38835 0.00089 0.00000 0.14121 0.14072 -1.24763 D46 2.80282 0.00178 0.00000 0.13563 0.13566 2.93848 D47 -1.24935 0.00169 0.00000 0.13365 0.13586 -1.11348 D48 2.79677 0.00129 0.00000 0.12443 0.12406 2.92083 D49 0.70475 0.00219 0.00000 0.11885 0.11900 0.82375 D50 2.96825 0.00043 0.00000 0.13869 0.14044 3.10869 D51 0.73118 0.00003 0.00000 0.12947 0.12864 0.85982 D52 -1.36084 0.00093 0.00000 0.12389 0.12358 -1.23726 D53 0.06329 -0.00007 0.00000 -0.04038 -0.04047 0.02282 D54 2.24956 0.00037 0.00000 -0.03691 -0.03726 2.21231 D55 -1.99562 -0.00003 0.00000 -0.04339 -0.04371 -2.03933 D56 -2.12792 -0.00055 0.00000 -0.03876 -0.03845 -2.16637 D57 0.05836 -0.00012 0.00000 -0.03529 -0.03523 0.02313 D58 2.09636 -0.00052 0.00000 -0.04177 -0.04169 2.05467 D59 2.12912 -0.00006 0.00000 -0.03995 -0.03979 2.08933 D60 -1.96779 0.00037 0.00000 -0.03648 -0.03657 -2.00436 D61 0.07021 -0.00003 0.00000 -0.04296 -0.04303 0.02719 D62 -0.17599 0.00172 0.00000 -0.00898 -0.00802 -0.18402 D63 2.97557 0.00076 0.00000 -0.00190 -0.00042 2.97515 D64 0.22726 -0.00145 0.00000 -0.04196 -0.04339 0.18387 D65 -2.93480 -0.00100 0.00000 -0.04148 -0.04334 -2.97815 D66 0.17329 -0.00019 0.00000 -0.15541 -0.15637 0.01692 D67 -1.74629 0.00033 0.00000 -0.08951 -0.08885 -1.83514 D68 1.98420 0.00158 0.00000 -0.12710 -0.12723 1.85697 D69 1.93103 -0.00129 0.00000 -0.07361 -0.07542 1.85560 D70 0.01144 -0.00077 0.00000 -0.00771 -0.00790 0.00354 D71 -2.54125 0.00048 0.00000 -0.04530 -0.04628 -2.58753 D72 -1.72670 -0.00154 0.00000 -0.11187 -0.11270 -1.83940 D73 2.63691 -0.00102 0.00000 -0.04597 -0.04518 2.59172 D74 0.08421 0.00023 0.00000 -0.08356 -0.08356 0.00065 D75 -1.87569 -0.00133 0.00000 0.04708 0.05086 -1.82483 D76 1.25460 -0.00024 0.00000 0.03917 0.04242 1.29702 D77 0.05161 -0.00125 0.00000 0.06025 0.05952 0.11112 D78 -3.10128 -0.00016 0.00000 0.05234 0.05108 -3.05020 D79 2.72374 -0.00096 0.00000 0.02171 0.02155 2.74529 D80 -0.42915 0.00013 0.00000 0.01380 0.01312 -0.41604 D81 1.75519 0.00086 0.00000 0.07939 0.07548 1.83067 D82 -1.36375 0.00037 0.00000 0.07906 0.07562 -1.28812 D83 -0.19427 0.00093 0.00000 0.08066 0.08165 -0.11262 D84 2.96998 0.00043 0.00000 0.08033 0.08179 3.05177 D85 -2.78934 0.00136 0.00000 0.04369 0.04353 -2.74581 D86 0.37490 0.00087 0.00000 0.04335 0.04367 0.41857 Item Value Threshold Converged? Maximum Force 0.004059 0.000015 NO RMS Force 0.001135 0.000010 NO Maximum Displacement 0.395451 0.000060 NO RMS Displacement 0.106633 0.000040 NO Predicted change in Energy=-2.575608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872393 1.183021 0.594336 2 6 0 0.467721 0.987554 0.234359 3 6 0 -0.541141 3.524283 0.209785 4 6 0 -1.385683 2.489387 0.595947 5 1 0 -1.408402 0.397540 1.121088 6 1 0 -2.311281 2.700720 1.128218 7 6 0 1.060438 1.851138 -0.864175 8 1 0 2.151688 1.863575 -0.798267 9 1 0 0.831392 1.349615 -1.813467 10 6 0 0.471180 3.293168 -0.888998 11 1 0 1.255337 4.054097 -0.859551 12 1 0 -0.055661 3.450761 -1.839704 13 1 0 -0.864014 4.553361 0.351369 14 1 0 0.929258 0.012444 0.371794 15 8 0 3.038469 3.398984 1.150626 16 6 0 0.863286 3.351375 2.000904 17 6 0 1.355217 2.029890 2.001520 18 1 0 0.120339 3.755176 2.671740 19 1 0 1.049482 1.242794 2.674954 20 6 0 1.972221 4.217605 1.547138 21 8 0 2.044199 5.414814 1.470803 22 6 0 2.764653 2.090373 1.548924 23 8 0 3.594699 1.223757 1.475836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401320 0.000000 3 C 2.395645 2.730092 0.000000 4 C 1.403588 2.412748 1.390461 0.000000 5 H 1.087085 2.157370 3.370332 2.156875 0.000000 6 H 2.158434 3.384785 2.157585 1.088442 2.473838 7 C 2.511866 1.517849 2.553010 2.919387 3.485597 8 H 3.398171 2.160897 3.320459 3.853371 4.302026 9 H 2.954345 2.111146 3.272090 3.466954 3.812445 10 C 2.908297 2.564722 1.511798 2.509794 3.994739 11 H 3.857991 3.349725 2.156737 3.397319 4.938506 12 H 3.425529 3.262369 2.107487 2.936936 4.462998 13 H 3.379097 3.808174 1.087793 2.142883 4.261416 14 H 2.160028 1.087540 3.810687 3.397711 2.484834 15 O 4.529326 3.641879 3.703309 4.550621 5.365091 16 C 3.113323 2.977382 2.282635 2.788331 3.828810 17 C 2.767598 2.235390 3.006609 3.114370 3.328260 18 H 3.452116 3.704218 2.559705 2.859937 4.001910 19 H 2.833046 2.521924 3.716496 3.436029 3.028226 20 C 4.267126 3.797385 2.930222 3.894486 5.118889 21 O 5.213710 4.859496 3.442130 4.592122 6.100475 22 C 3.868156 2.867087 3.844173 4.276992 4.523618 23 O 4.553418 3.372691 4.899028 5.213465 5.083257 6 7 8 9 10 6 H 0.000000 7 C 4.007481 0.000000 8 H 4.932570 1.093310 0.000000 9 H 4.511694 1.097790 1.742977 0.000000 10 C 3.487441 1.557977 2.208184 2.182154 0.000000 11 H 4.301583 2.211568 2.367612 2.898949 1.093060 12 H 3.802492 2.180855 2.911381 2.280869 1.098289 13 H 2.475955 3.533139 4.201318 4.221954 2.215703 14 H 4.277861 2.219374 2.508000 2.563781 3.544373 15 O 5.395174 3.219916 2.634776 4.225749 3.280585 16 C 3.356011 3.240102 3.421825 4.307840 2.916963 17 C 3.828299 2.886356 2.915619 3.910408 3.276048 18 H 3.067101 4.124542 4.443589 5.139008 3.607686 19 H 3.976515 3.591050 3.696417 4.494987 4.152136 20 C 4.563422 3.499421 3.327851 4.562951 3.007070 21 O 5.143333 4.372608 4.215629 5.364995 3.541812 22 C 5.129778 2.963888 2.436487 3.948658 3.556712 23 O 6.097774 3.505957 2.768247 4.297816 4.430719 11 12 13 14 15 11 H 0.000000 12 H 1.744543 0.000000 13 H 2.491433 2.582627 0.000000 14 H 4.237628 4.205093 4.882229 0.000000 15 O 2.765781 4.303301 4.147382 4.064972 0.000000 16 C 2.971485 3.950267 2.673818 3.715752 2.335949 17 C 3.506153 4.331795 3.743780 2.628218 2.330617 18 H 3.721235 4.525127 2.643894 4.466782 3.310007 19 H 4.520899 5.145736 4.474413 2.613955 3.305874 20 C 2.516507 4.021325 3.096260 4.489162 1.401516 21 O 2.811477 4.384789 3.233100 5.624634 2.270387 22 C 3.454706 4.613851 4.546171 3.011992 1.395019 23 O 4.351720 5.410866 5.677218 3.129019 2.268648 16 17 18 19 20 16 C 0.000000 17 C 1.410078 0.000000 18 H 1.079373 2.225024 0.000000 19 H 2.221515 1.080050 2.678690 0.000000 20 C 1.478510 2.318028 2.215409 3.312539 0.000000 21 O 2.435845 3.494863 2.810318 4.454795 1.201798 22 C 2.325857 1.481557 3.320344 2.219943 2.270037 23 O 3.501866 2.437513 4.462000 2.813605 3.405971 21 22 23 21 O 0.000000 22 C 3.402508 0.000000 23 O 4.468672 1.202223 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334279 -0.744635 -0.662700 2 6 0 1.352643 -1.380403 0.109238 3 6 0 1.446352 1.348034 0.093237 4 6 0 2.371858 0.658316 -0.682076 5 1 0 2.859592 -1.304034 -1.432682 6 1 0 2.922466 1.168722 -1.470127 7 6 0 0.961351 -0.765517 1.440656 8 1 0 -0.022879 -1.122395 1.755702 9 1 0 1.665977 -1.158394 2.185164 10 6 0 1.032386 0.790834 1.436253 11 1 0 0.094700 1.242249 1.770544 12 1 0 1.790801 1.118915 2.159721 13 1 0 1.353439 2.425414 -0.024708 14 1 0 1.205374 -2.454350 0.021530 15 8 0 -1.993886 0.019614 0.431696 16 6 0 -0.382497 0.707580 -1.113227 17 6 0 -0.397406 -0.702395 -1.105096 18 1 0 -0.103086 1.337208 -1.944217 19 1 0 -0.126824 -1.341353 -1.932759 20 6 0 -1.461920 1.149397 -0.204581 21 8 0 -1.874435 2.252142 0.036466 22 6 0 -1.486697 -1.120470 -0.192041 23 8 0 -1.914386 -2.216309 0.056071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2043292 0.8632766 0.6638377 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1135686326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997620 -0.048489 0.001387 -0.049006 Ang= -7.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678858649 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0092 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 0.002850995 0.000923044 0.002552058 2 6 -0.001999999 0.005208585 0.000656997 3 6 0.002263512 0.005255751 0.002134074 4 6 0.001957307 -0.006607989 0.002204648 5 1 -0.000972477 -0.000780340 -0.000975357 6 1 -0.000122143 0.000106260 -0.001642060 7 6 0.000135662 -0.001607009 -0.001716626 8 1 -0.000514143 -0.000239551 -0.000942537 9 1 -0.000127664 0.000240731 -0.000069879 10 6 -0.000749317 -0.001684145 -0.001501811 11 1 0.000169259 -0.000167331 -0.000060699 12 1 0.000069284 0.000095091 0.000097620 13 1 0.000399619 0.000132564 0.000146123 14 1 -0.000594684 -0.000002940 0.000288380 15 8 0.000528163 0.000961487 0.002574752 16 6 0.002394199 -0.004873474 -0.002522290 17 6 -0.004137628 0.002754094 -0.002328611 18 1 -0.000402550 0.000131308 0.000529746 19 1 0.000666609 -0.000029865 0.000850149 20 6 -0.001477638 0.002118168 -0.000458331 21 8 -0.000297058 0.000708218 -0.000562488 22 6 0.000236522 -0.002177269 0.001232710 23 8 -0.000275830 -0.000465387 -0.000486569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607989 RMS 0.001885161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018753 RMS 0.000886909 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03620 -0.00378 0.00310 0.00613 0.00756 Eigenvalues --- 0.00937 0.01057 0.01160 0.01693 0.02060 Eigenvalues --- 0.02234 0.02364 0.02373 0.02920 0.03086 Eigenvalues --- 0.03218 0.03328 0.03752 0.03817 0.04021 Eigenvalues --- 0.04133 0.04207 0.04384 0.04696 0.04901 Eigenvalues --- 0.05123 0.06195 0.06867 0.07084 0.07494 Eigenvalues --- 0.08079 0.09643 0.10269 0.10556 0.11168 Eigenvalues --- 0.13139 0.14069 0.16507 0.17417 0.19389 Eigenvalues --- 0.20397 0.21394 0.23086 0.23518 0.24100 Eigenvalues --- 0.24822 0.25581 0.26602 0.27848 0.27965 Eigenvalues --- 0.28432 0.29012 0.29039 0.29290 0.29480 Eigenvalues --- 0.29531 0.29588 0.29670 0.29869 0.29927 Eigenvalues --- 0.32648 0.75119 0.75935 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 R19 1 0.60612 0.60532 -0.13714 0.12766 -0.11703 D1 D67 D69 D73 D13 1 0.11506 0.10958 -0.10829 0.09805 -0.09714 RFO step: Lambda0=1.734291723D-04 Lambda=-4.03049675D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.04648203 RMS(Int)= 0.00174561 Iteration 2 RMS(Cart)= 0.00221316 RMS(Int)= 0.00053765 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00053765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64811 -0.00361 0.00000 -0.03120 -0.03093 2.61718 R2 2.65240 -0.00402 0.00000 -0.02191 -0.02083 2.63157 R3 2.05429 0.00057 0.00000 0.00337 0.00337 2.05766 R4 2.86832 0.00061 0.00000 -0.00379 -0.00384 2.86448 R5 2.05515 -0.00021 0.00000 -0.00047 -0.00047 2.05468 R6 4.22428 -0.00027 0.00000 -0.12242 -0.12212 4.10215 R7 2.62759 0.00231 0.00000 0.01613 0.01689 2.64448 R8 2.85688 0.00104 0.00000 -0.00347 -0.00391 2.85297 R9 2.05563 0.00003 0.00000 -0.00347 -0.00347 2.05217 R10 4.31355 -0.00206 0.00000 0.21249 0.21197 4.52552 R11 2.05686 -0.00068 0.00000 -0.00200 -0.00200 2.05486 R12 2.06606 -0.00057 0.00000 -0.00093 -0.00093 2.06512 R13 2.07452 -0.00002 0.00000 -0.00011 -0.00011 2.07441 R14 2.94415 -0.00029 0.00000 0.01268 0.01198 2.95613 R15 2.06558 0.00000 0.00000 -0.00079 -0.00079 2.06480 R16 2.07546 -0.00010 0.00000 0.00049 0.00049 2.07595 R17 2.64848 0.00010 0.00000 0.01759 0.01746 2.66594 R18 2.63620 0.00124 0.00000 0.00131 0.00104 2.63724 R19 2.66466 -0.00233 0.00000 -0.05453 -0.05463 2.61003 R20 2.03972 0.00066 0.00000 -0.00054 -0.00054 2.03918 R21 2.79398 0.00002 0.00000 -0.01751 -0.01728 2.77670 R22 2.04100 0.00036 0.00000 0.00376 0.00376 2.04476 R23 2.79974 -0.00038 0.00000 0.00285 0.00278 2.80251 R24 2.27107 0.00072 0.00000 0.00115 0.00115 2.27221 R25 2.27187 0.00017 0.00000 -0.00065 -0.00065 2.27122 A1 2.07128 -0.00011 0.00000 0.00084 0.00054 2.07182 A2 2.08889 0.00045 0.00000 0.02105 0.02072 2.10960 A3 2.08476 -0.00012 0.00000 -0.00750 -0.00819 2.07658 A4 2.07145 0.00123 0.00000 -0.00299 -0.00463 2.06682 A5 2.09261 -0.00115 0.00000 -0.01951 -0.01867 2.07394 A6 1.68259 -0.00152 0.00000 0.02653 0.02609 1.70868 A7 2.02180 -0.00042 0.00000 0.01234 0.01263 2.03444 A8 1.72320 0.00227 0.00000 0.04220 0.04305 1.76625 A9 1.72105 0.00006 0.00000 -0.04704 -0.04741 1.67364 A10 2.08838 -0.00135 0.00000 -0.00489 -0.00617 2.08221 A11 2.08023 0.00085 0.00000 0.01772 0.01636 2.09659 A12 1.67036 -0.00193 0.00000 -0.04326 -0.04376 1.62660 A13 2.02414 0.00035 0.00000 0.02446 0.02334 2.04748 A14 1.71806 0.00255 0.00000 -0.01891 -0.01928 1.69878 A15 1.72354 -0.00027 0.00000 -0.02097 -0.02025 1.70329 A16 2.06042 0.00081 0.00000 0.00853 0.00863 2.06905 A17 2.08548 -0.00006 0.00000 0.02789 0.02731 2.11279 A18 2.10344 -0.00063 0.00000 -0.02179 -0.02289 2.08055 A19 1.93115 0.00079 0.00000 0.01220 0.01229 1.94344 A20 1.85922 0.00014 0.00000 -0.00611 -0.00628 1.85294 A21 1.97191 -0.00090 0.00000 -0.01366 -0.01398 1.95794 A22 1.83960 -0.00033 0.00000 0.00716 0.00720 1.84680 A23 1.94759 -0.00022 0.00000 0.01240 0.01264 1.96023 A24 1.90727 0.00058 0.00000 -0.01195 -0.01220 1.89507 A25 1.96403 -0.00039 0.00000 0.00801 0.00736 1.97140 A26 1.93304 0.00022 0.00000 -0.00275 -0.00256 1.93049 A27 1.86084 0.00015 0.00000 -0.00261 -0.00243 1.85842 A28 1.95258 -0.00009 0.00000 0.00541 0.00545 1.95803 A29 1.90502 0.00022 0.00000 -0.00993 -0.00958 1.89544 A30 1.84166 -0.00007 0.00000 0.00071 0.00062 1.84227 A31 1.89422 0.00030 0.00000 0.00218 0.00172 1.89594 A32 1.86082 -0.00005 0.00000 -0.04030 -0.04077 1.82005 A33 1.60665 -0.00019 0.00000 -0.03549 -0.03467 1.57198 A34 1.74799 -0.00005 0.00000 -0.01898 -0.01827 1.72972 A35 2.20243 -0.00024 0.00000 0.02384 0.02119 2.22361 A36 1.86245 0.00135 0.00000 0.01451 0.01378 1.87623 A37 2.08039 -0.00099 0.00000 0.01477 0.01282 2.09321 A38 1.87354 0.00005 0.00000 0.04547 0.04493 1.91847 A39 1.61153 -0.00023 0.00000 -0.01774 -0.01809 1.59344 A40 1.72666 0.00079 0.00000 -0.00304 -0.00398 1.72268 A41 2.19505 0.00036 0.00000 0.01516 0.01445 2.20950 A42 1.86867 0.00014 0.00000 0.01443 0.01491 1.88358 A43 2.08234 -0.00082 0.00000 -0.04520 -0.04527 2.03707 A44 1.89150 -0.00111 0.00000 -0.00883 -0.00872 1.88278 A45 2.11570 0.00071 0.00000 -0.00162 -0.00178 2.11392 A46 2.27583 0.00041 0.00000 0.01007 0.00991 2.28574 A47 1.88835 -0.00051 0.00000 -0.01367 -0.01400 1.87435 A48 2.12154 0.00062 0.00000 0.01198 0.01211 2.13365 A49 2.27308 -0.00010 0.00000 0.00194 0.00207 2.27514 D1 -0.64243 -0.00092 0.00000 -0.03332 -0.03339 -0.67582 D2 2.97758 -0.00003 0.00000 -0.01334 -0.01324 2.96434 D3 1.16617 0.00114 0.00000 0.03082 0.03144 1.19761 D4 2.79426 -0.00173 0.00000 -0.08610 -0.08681 2.70745 D5 0.13109 -0.00084 0.00000 -0.06611 -0.06667 0.06442 D6 -1.68033 0.00033 0.00000 -0.02196 -0.02198 -1.70231 D7 0.02429 -0.00053 0.00000 -0.00139 -0.00127 0.02301 D8 -2.84230 -0.00091 0.00000 -0.05592 -0.05685 -2.89916 D9 2.87149 0.00037 0.00000 0.05617 0.05608 2.92757 D10 0.00490 -0.00001 0.00000 0.00164 0.00051 0.00540 D11 2.78124 0.00073 0.00000 0.09342 0.09350 2.87475 D12 -1.51107 0.00080 0.00000 0.10453 0.10462 -1.40645 D13 0.58322 0.00108 0.00000 0.07772 0.07773 0.66095 D14 -0.81979 -0.00035 0.00000 0.06585 0.06552 -0.75427 D15 1.17108 -0.00027 0.00000 0.07696 0.07664 1.24772 D16 -3.01781 0.00001 0.00000 0.05015 0.04974 -2.96807 D17 0.99611 0.00082 0.00000 0.03809 0.03813 1.03424 D18 2.98698 0.00089 0.00000 0.04920 0.04924 3.03623 D19 -1.20191 0.00117 0.00000 0.02239 0.02235 -1.17956 D20 -1.01869 -0.00144 0.00000 0.03186 0.03262 -0.98608 D21 1.22797 -0.00113 0.00000 0.05448 0.05446 1.28243 D22 -2.95811 -0.00191 0.00000 0.00423 0.00432 -2.95379 D23 1.08255 -0.00003 0.00000 0.04453 0.04585 1.12840 D24 -2.95397 0.00028 0.00000 0.06715 0.06769 -2.88628 D25 -0.85686 -0.00050 0.00000 0.01690 0.01756 -0.83931 D26 -3.14138 0.00012 0.00000 0.05610 0.05662 -3.08476 D27 -0.89471 0.00042 0.00000 0.07872 0.07846 -0.81626 D28 1.20239 -0.00036 0.00000 0.02847 0.02832 1.23071 D29 0.62779 0.00070 0.00000 -0.02103 -0.02115 0.60665 D30 -2.79174 0.00118 0.00000 0.04228 0.04151 -2.75024 D31 -2.97540 0.00046 0.00000 0.07483 0.07509 -2.90031 D32 -0.11175 0.00094 0.00000 0.13814 0.13774 0.02599 D33 -1.17155 -0.00081 0.00000 0.02862 0.02851 -1.14304 D34 1.69210 -0.00033 0.00000 0.09193 0.09116 1.78326 D35 -0.62023 0.00019 0.00000 0.07160 0.07165 -0.54859 D36 -2.82032 0.00045 0.00000 0.06039 0.06069 -2.75963 D37 1.46774 0.00034 0.00000 0.06236 0.06256 1.53030 D38 2.96865 0.00029 0.00000 -0.01988 -0.02041 2.94823 D39 0.76856 0.00054 0.00000 -0.03109 -0.03137 0.73719 D40 -1.22656 0.00043 0.00000 -0.02912 -0.02950 -1.25606 D41 1.15201 -0.00088 0.00000 0.00762 0.00733 1.15935 D42 -1.04807 -0.00063 0.00000 -0.00358 -0.00363 -1.05170 D43 -3.04319 -0.00074 0.00000 -0.00161 -0.00176 -3.04495 D44 1.00125 -0.00073 0.00000 0.02871 0.02832 1.02957 D45 -1.24763 -0.00037 0.00000 0.02907 0.02858 -1.21905 D46 2.93848 0.00070 0.00000 0.02477 0.02487 2.96334 D47 -1.11348 0.00058 0.00000 0.04777 0.04703 -1.06645 D48 2.92083 0.00094 0.00000 0.04814 0.04729 2.96812 D49 0.82375 0.00202 0.00000 0.04383 0.04357 0.86733 D50 3.10869 -0.00036 0.00000 0.03233 0.03219 3.14088 D51 0.85982 0.00000 0.00000 0.03270 0.03244 0.89226 D52 -1.23726 0.00107 0.00000 0.02839 0.02873 -1.20853 D53 0.02282 0.00018 0.00000 -0.08422 -0.08421 -0.06140 D54 2.21231 0.00010 0.00000 -0.07728 -0.07738 2.13493 D55 -2.03933 0.00009 0.00000 -0.07939 -0.07940 -2.11873 D56 -2.16637 0.00000 0.00000 -0.09978 -0.09976 -2.26613 D57 0.02313 -0.00008 0.00000 -0.09283 -0.09293 -0.06980 D58 2.05467 -0.00009 0.00000 -0.09495 -0.09495 1.95972 D59 2.08933 0.00018 0.00000 -0.10846 -0.10840 1.98093 D60 -2.00436 0.00010 0.00000 -0.10152 -0.10157 -2.10593 D61 0.02719 0.00009 0.00000 -0.10363 -0.10358 -0.07640 D62 -0.18402 0.00099 0.00000 0.04241 0.04262 -0.14140 D63 2.97515 0.00041 0.00000 0.06258 0.06248 3.03763 D64 0.18387 -0.00064 0.00000 -0.03989 -0.03987 0.14399 D65 -2.97815 -0.00047 0.00000 -0.02875 -0.02888 -3.00702 D66 0.01692 -0.00008 0.00000 -0.04732 -0.04698 -0.03006 D67 -1.83514 -0.00001 0.00000 -0.06978 -0.06945 -1.90459 D68 1.85697 0.00088 0.00000 -0.02643 -0.02584 1.83114 D69 1.85560 -0.00051 0.00000 -0.11658 -0.11740 1.73820 D70 0.00354 -0.00044 0.00000 -0.13904 -0.13987 -0.13633 D71 -2.58753 0.00045 0.00000 -0.09569 -0.09626 -2.68379 D72 -1.83940 -0.00054 0.00000 -0.01575 -0.01567 -1.85507 D73 2.59172 -0.00047 0.00000 -0.03822 -0.03814 2.55359 D74 0.00065 0.00042 0.00000 0.00514 0.00547 0.00612 D75 -1.82483 -0.00117 0.00000 0.01776 0.01797 -1.80686 D76 1.29702 -0.00051 0.00000 -0.00508 -0.00474 1.29229 D77 0.11112 -0.00083 0.00000 -0.02904 -0.02937 0.08175 D78 -3.05020 -0.00018 0.00000 -0.05189 -0.05208 -3.10229 D79 2.74529 -0.00065 0.00000 0.06680 0.06644 2.81173 D80 -0.41604 0.00000 0.00000 0.04396 0.04373 -0.37231 D81 1.83067 0.00055 0.00000 0.07231 0.07185 1.90253 D82 -1.28812 0.00036 0.00000 0.05975 0.05952 -1.22861 D83 -0.11262 0.00015 0.00000 0.01999 0.01997 -0.09265 D84 3.05177 -0.00004 0.00000 0.00743 0.00763 3.05940 D85 -2.74581 0.00055 0.00000 0.03912 0.03881 -2.70701 D86 0.41857 0.00036 0.00000 0.02656 0.02647 0.44505 Item Value Threshold Converged? Maximum Force 0.004019 0.000015 NO RMS Force 0.000887 0.000010 NO Maximum Displacement 0.199773 0.000060 NO RMS Displacement 0.047221 0.000040 NO Predicted change in Energy=-1.734933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848455 1.201268 0.622821 2 6 0 0.482158 1.021479 0.283349 3 6 0 -0.559705 3.538238 0.158784 4 6 0 -1.383200 2.486186 0.575145 5 1 0 -1.406591 0.416076 1.130358 6 1 0 -2.340198 2.713037 1.038936 7 6 0 1.047893 1.827308 -0.869165 8 1 0 2.140508 1.806464 -0.870695 9 1 0 0.737524 1.309143 -1.785783 10 6 0 0.481629 3.285104 -0.904616 11 1 0 1.273230 4.036578 -0.854338 12 1 0 -0.015051 3.444668 -1.871390 13 1 0 -0.866099 4.567341 0.321191 14 1 0 0.947199 0.058025 0.477510 15 8 0 3.046292 3.430671 1.192762 16 6 0 0.886240 3.335319 2.056979 17 6 0 1.364493 2.041639 1.984227 18 1 0 0.101411 3.709019 2.696376 19 1 0 1.107515 1.221016 2.640998 20 6 0 1.967070 4.231038 1.622783 21 8 0 2.018624 5.430598 1.558168 22 6 0 2.767666 2.099960 1.507709 23 8 0 3.580850 1.225252 1.373073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384954 0.000000 3 C 2.400029 2.726733 0.000000 4 C 1.392567 2.389576 1.399398 0.000000 5 H 1.088869 2.156690 3.377731 2.143400 0.000000 6 H 2.164231 3.376089 2.150763 1.087386 2.481130 7 C 2.492807 1.515819 2.562875 2.903509 3.466145 8 H 3.395696 2.167520 3.368979 3.868978 4.303406 9 H 2.885886 2.104583 3.230017 3.384802 3.728093 10 C 2.905953 2.556416 1.509726 2.511086 3.992220 11 H 3.836995 3.318275 2.152768 3.391719 4.922245 12 H 3.456660 3.280543 2.104046 2.962441 4.485448 13 H 3.379607 3.793728 1.085959 2.159419 4.263787 14 H 2.133657 1.087292 3.805815 3.366936 2.468753 15 O 4.523729 3.634008 3.752851 4.570985 5.377717 16 C 3.101637 2.943281 2.394803 2.840285 3.825923 17 C 2.730712 2.170766 3.045421 3.119768 3.324222 18 H 3.389792 3.631878 2.627854 2.863392 3.945878 19 H 2.810560 2.447324 3.782926 3.474488 3.041495 20 C 4.255187 3.781576 3.001309 3.919996 5.116445 21 O 5.194444 4.840064 3.491000 4.605247 6.087737 22 C 3.829753 2.808154 3.867770 4.271831 4.516889 23 O 4.492459 3.291035 4.895773 5.183477 5.058482 6 7 8 9 10 6 H 0.000000 7 C 3.988048 0.000000 8 H 4.954321 1.092815 0.000000 9 H 4.407078 1.097730 1.747306 0.000000 10 C 3.473811 1.564315 2.222478 2.178614 0.000000 11 H 4.288719 2.220781 2.392875 2.931462 1.092645 12 H 3.796261 2.179486 2.886441 2.265870 1.098546 13 H 2.475191 3.547971 4.252379 4.198429 2.227803 14 H 4.262777 2.225766 2.509717 2.594562 3.541337 15 O 5.436261 3.288755 2.777831 4.324698 3.316275 16 C 3.439993 3.295839 3.532968 4.346761 2.989529 17 C 3.881892 2.878892 2.967842 3.891351 3.266661 18 H 3.114570 4.141225 4.527872 5.123846 3.645739 19 H 4.084049 3.562639 3.706995 4.443091 4.150130 20 C 4.604103 3.582263 3.482251 4.654844 3.080434 21 O 5.162758 4.451737 4.364467 5.459818 3.609820 22 C 5.165839 2.946437 2.477150 3.948919 3.528434 23 O 6.114242 3.435982 2.728898 4.250871 4.363030 11 12 13 14 15 11 H 0.000000 12 H 1.744827 0.000000 13 H 2.498061 2.606164 0.000000 14 H 4.208206 4.232329 4.862758 0.000000 15 O 2.775156 4.331402 4.166349 4.036398 0.000000 16 C 3.019486 4.031919 2.757088 3.638557 2.328473 17 C 3.470672 4.328674 3.757713 2.525679 2.320404 18 H 3.753402 4.576891 2.704496 4.355282 3.318231 19 H 4.491350 5.154264 4.524881 2.461490 3.277014 20 C 2.579798 4.093462 3.135935 4.445877 1.410753 21 O 2.884283 4.454393 3.255296 5.583933 2.278010 22 C 3.400455 4.579309 4.549730 2.923168 1.395570 23 O 4.264976 5.327556 5.661393 3.016714 2.276431 16 17 18 19 20 16 C 0.000000 17 C 1.381169 0.000000 18 H 1.079090 2.209680 0.000000 19 H 2.204613 1.082039 2.684300 0.000000 20 C 1.469365 2.299393 2.214902 3.291782 0.000000 21 O 2.433372 3.477708 2.816923 4.441083 1.202404 22 C 2.316803 1.483026 3.333304 2.193853 2.279405 23 O 3.490134 2.439720 4.475122 2.779395 3.420729 21 22 23 21 O 0.000000 22 C 3.414199 0.000000 23 O 4.489960 1.201877 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305333 -0.677705 -0.726155 2 6 0 1.338133 -1.339174 0.012139 3 6 0 1.460189 1.379959 0.174895 4 6 0 2.364136 0.711987 -0.658778 5 1 0 2.857315 -1.191620 -1.511549 6 1 0 2.945403 1.284335 -1.377773 7 6 0 1.014378 -0.825899 1.401181 8 1 0 0.074629 -1.243703 1.770714 9 1 0 1.797220 -1.219313 2.062540 10 6 0 1.039064 0.736521 1.474092 11 1 0 0.086831 1.148702 1.816484 12 1 0 1.779293 1.040530 2.226716 13 1 0 1.326482 2.453847 0.084384 14 1 0 1.179152 -2.400358 -0.163416 15 8 0 -2.017756 -0.007515 0.425310 16 6 0 -0.437591 0.714161 -1.125191 17 6 0 -0.399428 -0.666278 -1.101556 18 1 0 -0.119656 1.365072 -1.924982 19 1 0 -0.152765 -1.319022 -1.928534 20 6 0 -1.506519 1.142324 -0.212445 21 8 0 -1.921553 2.238354 0.056330 22 6 0 -1.456510 -1.136201 -0.173593 23 8 0 -1.823318 -2.250419 0.088095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1997397 0.8622408 0.6633645 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8394370624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.012443 -0.004669 -0.008284 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677569913 A.U. after 15 cycles NFock= 15 Conv=0.91D-09 -V/T= 2.0090 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 -0.010963158 -0.004847062 0.003249396 2 6 0.010559180 -0.004457496 -0.001130084 3 6 -0.001750632 -0.008092465 0.005359168 4 6 0.001329876 0.015900440 -0.004161342 5 1 0.001722562 -0.000133113 0.000592340 6 1 0.000166286 -0.001783608 0.001561459 7 6 -0.003188261 0.001628676 -0.001119763 8 1 -0.000299635 0.000813760 0.000126113 9 1 0.000767589 -0.000069911 0.000219561 10 6 0.001338327 -0.000174085 -0.000708064 11 1 0.001113903 0.000029783 -0.000151665 12 1 0.000388416 0.000680437 0.000119545 13 1 -0.001034164 0.000572829 -0.001721721 14 1 0.000305275 -0.000668345 -0.002851102 15 8 0.001241318 0.000016432 0.001366918 16 6 -0.004844313 0.013266152 -0.000947510 17 6 0.002942156 -0.021701637 0.002026275 18 1 -0.000006841 -0.000157803 0.000674956 19 1 -0.001714344 0.001541402 0.000947260 20 6 -0.000059864 0.001607378 -0.005387434 21 8 0.000782248 -0.000293201 0.000830361 22 6 0.001902589 0.006113751 0.001886690 23 8 -0.000698513 0.000207687 -0.000781358 ------------------------------------------------------------------- Cartesian Forces: Max 0.021701637 RMS 0.004616698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013193645 RMS 0.001849768 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03611 -0.00186 0.00335 0.00629 0.00730 Eigenvalues --- 0.01000 0.01106 0.01173 0.01755 0.02052 Eigenvalues --- 0.02269 0.02362 0.02397 0.02974 0.03067 Eigenvalues --- 0.03209 0.03411 0.03765 0.03944 0.04039 Eigenvalues --- 0.04164 0.04218 0.04422 0.04642 0.04945 Eigenvalues --- 0.05118 0.06209 0.06869 0.07089 0.07517 Eigenvalues --- 0.08083 0.09796 0.10268 0.10658 0.11211 Eigenvalues --- 0.13147 0.14066 0.16568 0.17521 0.19408 Eigenvalues --- 0.20454 0.21427 0.23064 0.23833 0.24108 Eigenvalues --- 0.24829 0.25660 0.26829 0.27847 0.28058 Eigenvalues --- 0.28432 0.29014 0.29092 0.29290 0.29487 Eigenvalues --- 0.29530 0.29589 0.29670 0.29866 0.29928 Eigenvalues --- 0.32994 0.75123 0.75934 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D1 1 -0.61302 -0.59780 0.13869 -0.13037 -0.11687 D67 R19 D69 D73 D13 1 -0.11315 0.10984 0.10660 -0.10118 0.09928 RFO step: Lambda0=2.671395747D-05 Lambda=-4.24856366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07674131 RMS(Int)= 0.00313366 Iteration 2 RMS(Cart)= 0.00363596 RMS(Int)= 0.00099080 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00099079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61718 0.00974 0.00000 0.07134 0.07143 2.68861 R2 2.63157 0.00782 0.00000 0.03251 0.03291 2.66448 R3 2.05766 -0.00051 0.00000 -0.00386 -0.00386 2.05381 R4 2.86448 0.00112 0.00000 -0.00703 -0.00690 2.85758 R5 2.05468 0.00021 0.00000 -0.00225 -0.00225 2.05244 R6 4.10215 0.00147 0.00000 -0.03413 -0.03404 4.06811 R7 2.64448 -0.00534 0.00000 -0.05812 -0.05784 2.58664 R8 2.85297 0.00190 0.00000 0.00347 0.00316 2.85612 R9 2.05217 0.00058 0.00000 0.00409 0.00409 2.05625 R10 4.52552 -0.00182 0.00000 0.09110 0.09085 4.61637 R11 2.05486 0.00015 0.00000 0.00033 0.00033 2.05519 R12 2.06512 -0.00032 0.00000 0.00303 0.00303 2.06815 R13 2.07441 -0.00037 0.00000 -0.00205 -0.00205 2.07236 R14 2.95613 -0.00022 0.00000 -0.01686 -0.01696 2.93916 R15 2.06480 0.00082 0.00000 0.00056 0.00056 2.06536 R16 2.07595 -0.00018 0.00000 -0.00008 -0.00008 2.07587 R17 2.66594 -0.00022 0.00000 -0.01004 -0.01040 2.65553 R18 2.63724 0.00026 0.00000 -0.01747 -0.01765 2.61959 R19 2.61003 0.01319 0.00000 0.08381 0.08397 2.69400 R20 2.03918 0.00035 0.00000 -0.00100 -0.00100 2.03819 R21 2.77670 0.00254 0.00000 -0.00682 -0.00690 2.76980 R22 2.04476 -0.00019 0.00000 -0.00207 -0.00207 2.04268 R23 2.80251 0.00187 0.00000 0.03027 0.03055 2.83307 R24 2.27221 -0.00030 0.00000 0.00039 0.00039 2.27261 R25 2.27122 -0.00054 0.00000 0.00039 0.00039 2.27161 A1 2.07182 -0.00266 0.00000 -0.01818 -0.01882 2.05300 A2 2.10960 -0.00019 0.00000 -0.04370 -0.04352 2.06608 A3 2.07658 0.00285 0.00000 0.06454 0.06492 2.14150 A4 2.06682 -0.00178 0.00000 -0.02478 -0.02577 2.04105 A5 2.07394 0.00168 0.00000 0.00834 0.00811 2.08205 A6 1.70868 -0.00097 0.00000 0.00706 0.00772 1.71640 A7 2.03444 -0.00002 0.00000 -0.00585 -0.00577 2.02867 A8 1.76625 0.00066 0.00000 0.05021 0.04930 1.81554 A9 1.67364 0.00067 0.00000 -0.01069 -0.00995 1.66369 A10 2.08221 0.00113 0.00000 0.04213 0.04091 2.12312 A11 2.09659 -0.00092 0.00000 0.00496 0.00430 2.10090 A12 1.62660 0.00087 0.00000 -0.02345 -0.02322 1.60338 A13 2.04748 -0.00043 0.00000 -0.02517 -0.02547 2.02201 A14 1.69878 0.00027 0.00000 -0.01806 -0.01833 1.68045 A15 1.70329 -0.00052 0.00000 -0.01836 -0.01796 1.68533 A16 2.06905 0.00143 0.00000 0.00125 0.00069 2.06973 A17 2.11279 -0.00252 0.00000 -0.02006 -0.02006 2.09273 A18 2.08055 0.00118 0.00000 0.01322 0.01337 2.09392 A19 1.94344 -0.00053 0.00000 0.00668 0.00775 1.95118 A20 1.85294 -0.00012 0.00000 -0.02190 -0.02126 1.83169 A21 1.95794 0.00161 0.00000 0.01109 0.00826 1.96620 A22 1.84680 0.00018 0.00000 0.00629 0.00590 1.85270 A23 1.96023 -0.00086 0.00000 0.00060 0.00099 1.96122 A24 1.89507 -0.00033 0.00000 -0.00487 -0.00372 1.89135 A25 1.97140 0.00069 0.00000 -0.00943 -0.01229 1.95910 A26 1.93049 0.00045 0.00000 -0.00403 -0.00318 1.92731 A27 1.85842 -0.00050 0.00000 0.01664 0.01764 1.87605 A28 1.95803 -0.00056 0.00000 0.00520 0.00587 1.96390 A29 1.89544 -0.00010 0.00000 0.00466 0.00568 1.90111 A30 1.84227 -0.00005 0.00000 -0.01233 -0.01276 1.82951 A31 1.89594 0.00164 0.00000 0.00960 0.00853 1.90447 A32 1.82005 0.00021 0.00000 0.00326 0.00132 1.82137 A33 1.57198 -0.00068 0.00000 -0.02550 -0.02504 1.54693 A34 1.72972 0.00047 0.00000 -0.06393 -0.06215 1.66757 A35 2.22361 0.00054 0.00000 0.00753 0.00729 2.23090 A36 1.87623 -0.00070 0.00000 0.02154 0.02039 1.89662 A37 2.09321 0.00023 0.00000 0.00793 0.00556 2.09877 A38 1.91847 -0.00166 0.00000 -0.03230 -0.03267 1.88581 A39 1.59344 0.00095 0.00000 0.06002 0.05881 1.65225 A40 1.72268 0.00255 0.00000 0.06204 0.06037 1.78305 A41 2.20950 0.00080 0.00000 -0.04405 -0.04319 2.16631 A42 1.88358 -0.00379 0.00000 -0.05860 -0.05772 1.82586 A43 2.03707 0.00229 0.00000 0.05880 0.05323 2.09031 A44 1.88278 0.00051 0.00000 0.00224 0.00141 1.88418 A45 2.11392 -0.00073 0.00000 -0.00456 -0.00427 2.10965 A46 2.28574 0.00029 0.00000 0.00314 0.00345 2.28918 A47 1.87435 0.00246 0.00000 0.03491 0.03470 1.90905 A48 2.13365 -0.00116 0.00000 -0.01251 -0.01246 2.12119 A49 2.27514 -0.00131 0.00000 -0.02252 -0.02244 2.25270 D1 -0.67582 0.00110 0.00000 0.01150 0.01198 -0.66384 D2 2.96434 0.00136 0.00000 0.06099 0.06111 3.02545 D3 1.19761 0.00072 0.00000 0.06724 0.06612 1.26373 D4 2.70745 0.00071 0.00000 -0.01008 -0.00916 2.69828 D5 0.06442 0.00097 0.00000 0.03942 0.03997 0.10440 D6 -1.70231 0.00034 0.00000 0.04567 0.04498 -1.65733 D7 0.02301 0.00021 0.00000 -0.04050 -0.04019 -0.01718 D8 -2.89916 -0.00041 0.00000 -0.01319 -0.01298 -2.91214 D9 2.92757 0.00018 0.00000 -0.03431 -0.03391 2.89367 D10 0.00540 -0.00044 0.00000 -0.00699 -0.00670 -0.00130 D11 2.87475 -0.00094 0.00000 0.10393 0.10334 2.97809 D12 -1.40645 -0.00106 0.00000 0.10236 0.10212 -1.30433 D13 0.66095 -0.00065 0.00000 0.08896 0.08897 0.74991 D14 -0.75427 -0.00070 0.00000 0.05972 0.05989 -0.69439 D15 1.24772 -0.00081 0.00000 0.05815 0.05867 1.30638 D16 -2.96807 -0.00040 0.00000 0.04476 0.04551 -2.92256 D17 1.03424 0.00044 0.00000 0.07339 0.07391 1.10815 D18 3.03623 0.00032 0.00000 0.07182 0.07269 3.10892 D19 -1.17956 0.00073 0.00000 0.05842 0.05954 -1.12003 D20 -0.98608 -0.00037 0.00000 0.05640 0.05629 -0.92978 D21 1.28243 0.00044 0.00000 0.02605 0.02545 1.30788 D22 -2.95379 0.00320 0.00000 0.10336 0.10450 -2.84929 D23 1.12840 -0.00237 0.00000 0.04656 0.04622 1.17462 D24 -2.88628 -0.00156 0.00000 0.01622 0.01538 -2.87090 D25 -0.83931 0.00120 0.00000 0.09353 0.09443 -0.74488 D26 -3.08476 -0.00205 0.00000 0.04876 0.04864 -3.03612 D27 -0.81626 -0.00125 0.00000 0.01842 0.01779 -0.79846 D28 1.23071 0.00152 0.00000 0.09573 0.09685 1.32756 D29 0.60665 -0.00053 0.00000 -0.00880 -0.00920 0.59745 D30 -2.75024 -0.00040 0.00000 -0.03985 -0.04071 -2.79095 D31 -2.90031 -0.00129 0.00000 0.05377 0.05468 -2.84563 D32 0.02599 -0.00117 0.00000 0.02273 0.02316 0.04916 D33 -1.14304 -0.00153 0.00000 0.01905 0.02043 -1.12261 D34 1.78326 -0.00140 0.00000 -0.01199 -0.01108 1.77218 D35 -0.54859 -0.00032 0.00000 0.09876 0.09883 -0.44976 D36 -2.75963 -0.00047 0.00000 0.10245 0.10306 -2.65656 D37 1.53030 -0.00037 0.00000 0.10988 0.11008 1.64039 D38 2.94823 0.00053 0.00000 0.03219 0.03227 2.98051 D39 0.73719 0.00038 0.00000 0.03588 0.03651 0.77370 D40 -1.25606 0.00049 0.00000 0.04331 0.04353 -1.21253 D41 1.15935 0.00108 0.00000 0.06961 0.06825 1.22759 D42 -1.05170 0.00093 0.00000 0.07330 0.07248 -0.97921 D43 -3.04495 0.00103 0.00000 0.08073 0.07950 -2.96545 D44 1.02957 0.00153 0.00000 0.08796 0.08813 1.11770 D45 -1.21905 0.00114 0.00000 0.08772 0.08821 -1.13084 D46 2.96334 0.00099 0.00000 0.09049 0.09001 3.05335 D47 -1.06645 0.00019 0.00000 0.05184 0.05274 -1.01371 D48 2.96812 -0.00020 0.00000 0.05160 0.05281 3.02093 D49 0.86733 -0.00035 0.00000 0.05437 0.05461 0.92194 D50 3.14088 0.00068 0.00000 0.08592 0.08627 -3.05604 D51 0.89226 0.00029 0.00000 0.08568 0.08634 0.97860 D52 -1.20853 0.00014 0.00000 0.08845 0.08814 -1.12039 D53 -0.06140 -0.00075 0.00000 -0.14624 -0.14596 -0.20735 D54 2.13493 -0.00004 0.00000 -0.15508 -0.15539 1.97954 D55 -2.11873 -0.00048 0.00000 -0.16428 -0.16410 -2.28283 D56 -2.26613 -0.00065 0.00000 -0.16471 -0.16410 -2.43023 D57 -0.06980 0.00006 0.00000 -0.17355 -0.17353 -0.24333 D58 1.95972 -0.00038 0.00000 -0.18276 -0.18224 1.77748 D59 1.98093 -0.00016 0.00000 -0.16972 -0.16958 1.81135 D60 -2.10593 0.00054 0.00000 -0.17856 -0.17901 -2.28494 D61 -0.07640 0.00010 0.00000 -0.18776 -0.18772 -0.26412 D62 -0.14140 0.00093 0.00000 0.06698 0.06723 -0.07417 D63 3.03763 -0.00061 0.00000 0.04664 0.04749 3.08512 D64 0.14399 -0.00013 0.00000 -0.04885 -0.04959 0.09440 D65 -3.00702 -0.00094 0.00000 -0.06117 -0.06194 -3.06897 D66 -0.03006 0.00092 0.00000 -0.06720 -0.06615 -0.09621 D67 -1.90459 0.00058 0.00000 -0.09472 -0.09254 -1.99713 D68 1.83114 0.00132 0.00000 -0.03788 -0.03721 1.79393 D69 1.73820 0.00041 0.00000 -0.09517 -0.09531 1.64289 D70 -0.13633 0.00008 0.00000 -0.12269 -0.12170 -0.25803 D71 -2.68379 0.00082 0.00000 -0.06585 -0.06636 -2.75016 D72 -1.85507 0.00055 0.00000 -0.00534 -0.00488 -1.85995 D73 2.55359 0.00022 0.00000 -0.03286 -0.03127 2.52231 D74 0.00612 0.00096 0.00000 0.02398 0.02406 0.03019 D75 -1.80686 -0.00153 0.00000 -0.04168 -0.03966 -1.84652 D76 1.29229 0.00019 0.00000 -0.01884 -0.01739 1.27489 D77 0.08175 -0.00131 0.00000 -0.05687 -0.05723 0.02452 D78 -3.10229 0.00041 0.00000 -0.03404 -0.03496 -3.13725 D79 2.81173 -0.00106 0.00000 0.02449 0.02527 2.83700 D80 -0.37231 0.00066 0.00000 0.04732 0.04754 -0.32477 D81 1.90253 -0.00226 0.00000 -0.01154 -0.01443 1.88810 D82 -1.22861 -0.00136 0.00000 0.00201 -0.00099 -1.22959 D83 -0.09265 -0.00033 0.00000 0.01599 0.01613 -0.07652 D84 3.05940 0.00057 0.00000 0.02955 0.02957 3.08897 D85 -2.70701 0.00063 0.00000 0.10125 0.10364 -2.60337 D86 0.44505 0.00153 0.00000 0.11480 0.11708 0.56213 Item Value Threshold Converged? Maximum Force 0.013194 0.000015 NO RMS Force 0.001850 0.000010 NO Maximum Displacement 0.333829 0.000060 NO RMS Displacement 0.076484 0.000040 NO Predicted change in Energy=-3.290497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881051 1.229065 0.658703 2 6 0 0.477516 1.011987 0.296215 3 6 0 -0.545005 3.532075 0.118516 4 6 0 -1.386108 2.540712 0.546685 5 1 0 -1.404592 0.442147 1.195228 6 1 0 -2.337365 2.796648 1.007549 7 6 0 0.999625 1.780797 -0.896674 8 1 0 2.084313 1.680129 -1.001894 9 1 0 0.560870 1.281627 -1.769001 10 6 0 0.539995 3.266668 -0.899645 11 1 0 1.371461 3.962377 -0.761180 12 1 0 0.130888 3.511085 -1.889392 13 1 0 -0.801128 4.577626 0.277377 14 1 0 0.925956 0.038881 0.473936 15 8 0 3.026080 3.517475 1.247219 16 6 0 0.874788 3.289529 2.091587 17 6 0 1.408176 1.971896 1.983458 18 1 0 0.045516 3.619720 2.697046 19 1 0 1.187434 1.169872 2.673722 20 6 0 1.894254 4.245985 1.650906 21 8 0 1.875816 5.446426 1.581070 22 6 0 2.812698 2.171002 1.498426 23 8 0 3.670869 1.351699 1.305322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422752 0.000000 3 C 2.389264 2.725430 0.000000 4 C 1.409982 2.423392 1.368789 0.000000 5 H 1.086828 2.162238 3.383173 2.196572 0.000000 6 H 2.167916 3.408015 2.131617 1.087561 2.539481 7 C 2.502108 1.512168 2.546265 2.890065 3.456631 8 H 3.428472 2.171013 3.405633 3.896475 4.304928 9 H 2.824119 2.084412 3.138503 3.276953 3.654371 10 C 2.932515 2.552953 1.511396 2.515701 4.018436 11 H 3.815871 3.259145 2.152177 3.366872 4.891424 12 H 3.567131 3.338041 2.118718 3.029417 4.614213 13 H 3.371150 3.788015 1.088123 2.136292 4.278879 14 H 2.171623 1.086103 3.806896 3.407358 2.472719 15 O 4.566053 3.698251 3.745241 4.572988 5.393626 16 C 3.062946 2.927180 2.442877 2.838855 3.755878 17 C 2.747241 2.152752 3.118827 3.193100 3.297439 18 H 3.275454 3.570837 2.646736 2.799617 3.802004 19 H 2.888327 2.486252 3.887213 3.609239 3.071502 20 C 4.217652 3.781677 2.967806 3.858502 5.055612 21 O 5.122227 4.823935 3.415286 4.489240 5.996063 22 C 3.903353 2.870837 3.876963 4.321165 4.567977 23 O 4.599253 3.366186 4.892457 5.249980 5.157491 6 7 8 9 10 6 H 0.000000 7 C 3.974106 0.000000 8 H 4.983544 1.094419 0.000000 9 H 4.290022 1.096646 1.751610 0.000000 10 C 3.483893 1.555339 2.216411 2.167164 0.000000 11 H 4.271150 2.217186 2.403073 2.976438 1.092941 12 H 3.872333 2.175796 2.820624 2.273733 1.098502 13 H 2.462734 3.527514 4.284599 4.111728 2.214182 14 H 4.305727 2.217718 2.492702 2.590072 3.529065 15 O 5.416972 3.423280 3.053076 4.491532 3.294320 16 C 3.425785 3.349860 3.690901 4.362839 3.009997 17 C 3.957486 2.915235 3.074836 3.908369 3.277568 18 H 3.034793 4.148106 4.647673 5.067331 3.647649 19 H 4.224540 3.627151 3.817710 4.488080 4.193409 20 C 4.518970 3.656184 3.695551 4.718167 3.049327 21 O 5.010105 4.510406 4.571671 5.504327 3.562263 22 C 5.211099 3.029191 2.650114 4.066670 3.480863 23 O 6.186713 3.488331 2.819268 4.373611 4.281513 11 12 13 14 15 11 H 0.000000 12 H 1.736534 0.000000 13 H 2.485412 2.588638 0.000000 14 H 4.137368 4.274770 4.860212 0.000000 15 O 2.639956 4.268548 4.088036 4.136316 0.000000 16 C 2.972825 4.055942 2.785542 3.631271 2.322278 17 C 3.390634 4.358845 3.818581 2.499548 2.355520 18 H 3.719526 4.588518 2.736638 4.305787 3.316054 19 H 4.430632 5.236370 4.616236 2.487281 3.305567 20 C 2.484332 4.022841 3.043296 4.474661 1.405248 21 O 2.818317 4.339865 3.101687 5.600851 2.270554 22 C 3.223664 4.523852 4.510270 3.025776 1.386227 23 O 4.046399 5.234559 5.609102 3.154242 2.260467 16 17 18 19 20 16 C 0.000000 17 C 1.425605 0.000000 18 H 1.078563 2.254190 0.000000 19 H 2.220265 1.080941 2.703012 0.000000 20 C 1.465715 2.349116 2.214599 3.317864 0.000000 21 O 2.432055 3.528875 2.816426 4.467289 1.202612 22 C 2.314830 1.499194 3.345560 2.241666 2.274279 23 O 3.491628 2.442190 4.497110 2.841308 3.413602 21 22 23 21 O 0.000000 22 C 3.407782 0.000000 23 O 4.479402 1.202083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307350 -0.633093 -0.795955 2 6 0 1.338160 -1.364263 -0.054144 3 6 0 1.468338 1.340079 0.258197 4 6 0 2.358969 0.763132 -0.606379 5 1 0 2.815154 -1.133391 -1.616340 6 1 0 2.925416 1.383525 -1.297060 7 6 0 1.085515 -0.919038 1.368739 8 1 0 0.218390 -1.424683 1.804825 9 1 0 1.958241 -1.268231 1.933581 10 6 0 0.999687 0.627839 1.506155 11 1 0 -0.000161 0.968364 1.786990 12 1 0 1.648297 0.948645 2.332652 13 1 0 1.288821 2.412878 0.228407 14 1 0 1.200226 -2.422136 -0.257855 15 8 0 -2.047293 0.055843 0.392026 16 6 0 -0.428070 0.700664 -1.142672 17 6 0 -0.419098 -0.724743 -1.120635 18 1 0 -0.046190 1.352636 -1.912346 19 1 0 -0.226790 -1.343331 -1.985967 20 6 0 -1.457106 1.177764 -0.214352 21 8 0 -1.806711 2.291324 0.075539 22 6 0 -1.517692 -1.095278 -0.170173 23 8 0 -1.920712 -2.186249 0.133737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938306 0.8559916 0.6615220 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5299478020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.011062 -0.001289 0.008965 Ang= -1.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675426619 A.U. after 16 cycles NFock= 16 Conv=0.39D-09 -V/T= 2.0093 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 0.017593855 -0.001477383 -0.009300263 2 6 -0.014362442 0.002049905 0.010135923 3 6 0.015113393 0.015970004 -0.002956398 4 6 -0.008558727 -0.021700898 0.008960462 5 1 -0.003374867 0.003185277 0.001165156 6 1 -0.000042217 -0.000625838 0.001144034 7 6 -0.000641744 0.000156029 -0.002031140 8 1 -0.000386412 0.001071947 0.001359923 9 1 0.001483313 -0.000336248 -0.001464263 10 6 0.000164653 -0.000173313 0.000702025 11 1 0.000637677 -0.000194861 0.000014091 12 1 -0.000819519 0.000121302 0.000439501 13 1 -0.002100186 -0.000549407 -0.001946126 14 1 -0.001454227 -0.001786108 -0.001805788 15 8 -0.000406505 -0.001036925 -0.001974453 16 6 0.005108934 -0.011810635 -0.004067347 17 6 -0.007895066 0.026601928 -0.004295390 18 1 0.000284043 -0.000642443 0.001376281 19 1 0.001283777 -0.001739119 -0.001234906 20 6 -0.001986053 -0.001646849 0.003916999 21 8 -0.000039186 0.002126132 -0.000228089 22 6 -0.000314801 -0.006326323 0.001988684 23 8 0.000712308 -0.001236174 0.000101085 ------------------------------------------------------------------- Cartesian Forces: Max 0.026601928 RMS 0.006528432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016776154 RMS 0.002641723 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03609 -0.00613 0.00367 0.00629 0.00709 Eigenvalues --- 0.01052 0.01106 0.01177 0.01792 0.02049 Eigenvalues --- 0.02315 0.02359 0.02407 0.03046 0.03167 Eigenvalues --- 0.03204 0.03438 0.03738 0.03988 0.04094 Eigenvalues --- 0.04139 0.04351 0.04419 0.04589 0.04942 Eigenvalues --- 0.05092 0.06237 0.06867 0.07084 0.07548 Eigenvalues --- 0.08128 0.09892 0.10265 0.10914 0.11221 Eigenvalues --- 0.13140 0.14108 0.16630 0.17635 0.19411 Eigenvalues --- 0.20528 0.21465 0.23119 0.23874 0.24263 Eigenvalues --- 0.24830 0.25685 0.27406 0.27835 0.28256 Eigenvalues --- 0.28441 0.29013 0.29178 0.29286 0.29524 Eigenvalues --- 0.29570 0.29588 0.29668 0.29863 0.29941 Eigenvalues --- 0.33366 0.75126 0.75943 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D1 1 0.61584 0.59483 -0.14080 0.13004 0.11417 D67 R19 D69 D13 D73 1 0.11362 -0.11108 -0.10343 -0.10015 0.09902 RFO step: Lambda0=8.494082725D-06 Lambda=-8.71001083D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.07406868 RMS(Int)= 0.00322074 Iteration 2 RMS(Cart)= 0.00384372 RMS(Int)= 0.00119193 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00119191 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68861 -0.01476 0.00000 -0.09011 -0.08988 2.59873 R2 2.66448 -0.00773 0.00000 -0.01261 -0.01153 2.65295 R3 2.05381 -0.00011 0.00000 -0.00192 -0.00192 2.05188 R4 2.85758 0.00286 0.00000 0.02901 0.02863 2.88621 R5 2.05244 0.00070 0.00000 0.00657 0.00657 2.05901 R6 4.06811 -0.00058 0.00000 0.00940 0.01100 4.07911 R7 2.58664 0.01678 0.00000 0.09546 0.09626 2.68290 R8 2.85612 -0.00186 0.00000 -0.00680 -0.00679 2.84933 R9 2.05625 -0.00032 0.00000 -0.00324 -0.00324 2.05302 R10 4.61637 -0.00257 0.00000 -0.00246 -0.00442 4.61195 R11 2.05519 0.00037 0.00000 0.00046 0.00046 2.05565 R12 2.06815 -0.00061 0.00000 -0.00066 -0.00066 2.06749 R13 2.07236 0.00072 0.00000 0.00320 0.00320 2.07556 R14 2.93916 -0.00011 0.00000 0.00351 0.00300 2.94217 R15 2.06536 0.00036 0.00000 0.00135 0.00135 2.06671 R16 2.07587 -0.00006 0.00000 -0.00171 -0.00171 2.07416 R17 2.65553 0.00152 0.00000 0.02974 0.02913 2.68467 R18 2.61959 -0.00016 0.00000 0.00184 0.00173 2.62132 R19 2.69400 -0.01407 0.00000 -0.08059 -0.08036 2.61365 R20 2.03819 0.00036 0.00000 0.00140 0.00140 2.03959 R21 2.76980 -0.00192 0.00000 -0.00503 -0.00529 2.76450 R22 2.04268 0.00024 0.00000 0.00402 0.00402 2.04670 R23 2.83307 -0.00217 0.00000 -0.01526 -0.01473 2.81834 R24 2.27261 0.00214 0.00000 0.00066 0.00066 2.27327 R25 2.27161 0.00134 0.00000 0.00181 0.00181 2.27341 A1 2.05300 0.00354 0.00000 0.01996 0.01838 2.07138 A2 2.06608 0.00294 0.00000 0.08474 0.08261 2.14869 A3 2.14150 -0.00664 0.00000 -0.12071 -0.11931 2.02219 A4 2.04105 0.00247 0.00000 -0.02665 -0.02676 2.01429 A5 2.08205 -0.00244 0.00000 0.02706 0.02481 2.10686 A6 1.71640 0.00110 0.00000 0.03312 0.03076 1.74716 A7 2.02867 -0.00025 0.00000 -0.02801 -0.02702 2.00165 A8 1.81554 -0.00315 0.00000 -0.04790 -0.04659 1.76895 A9 1.66369 0.00222 0.00000 0.06851 0.06689 1.73058 A10 2.12312 -0.00203 0.00000 -0.02651 -0.02736 2.09576 A11 2.10090 0.00146 0.00000 0.00345 0.00400 2.10490 A12 1.60338 -0.00138 0.00000 -0.00700 -0.00712 1.59626 A13 2.02201 0.00058 0.00000 0.01961 0.01971 2.04172 A14 1.68045 0.00018 0.00000 -0.01581 -0.01719 1.66326 A15 1.68533 0.00118 0.00000 0.03470 0.03581 1.72115 A16 2.06973 -0.00230 0.00000 0.00539 0.00490 2.07464 A17 2.09273 0.00025 0.00000 -0.03532 -0.03566 2.05707 A18 2.09392 0.00197 0.00000 0.02210 0.02270 2.11662 A19 1.95118 0.00075 0.00000 0.00278 0.00335 1.95453 A20 1.83169 -0.00013 0.00000 -0.00495 -0.00398 1.82770 A21 1.96620 -0.00014 0.00000 0.00245 0.00003 1.96623 A22 1.85270 -0.00012 0.00000 0.00053 0.00016 1.85286 A23 1.96122 -0.00108 0.00000 -0.00699 -0.00654 1.95468 A24 1.89135 0.00082 0.00000 0.00647 0.00747 1.89883 A25 1.95910 -0.00139 0.00000 -0.00083 -0.00191 1.95719 A26 1.92731 -0.00030 0.00000 -0.00235 -0.00175 1.92556 A27 1.87605 0.00097 0.00000 0.01313 0.01301 1.88906 A28 1.96390 0.00096 0.00000 -0.01338 -0.01384 1.95006 A29 1.90111 -0.00010 0.00000 0.01277 0.01375 1.91486 A30 1.82951 -0.00002 0.00000 -0.00813 -0.00822 1.82129 A31 1.90447 -0.00170 0.00000 -0.00412 -0.00444 1.90003 A32 1.82137 -0.00043 0.00000 -0.04215 -0.04491 1.77646 A33 1.54693 0.00171 0.00000 0.04147 0.04216 1.58910 A34 1.66757 -0.00116 0.00000 -0.02020 -0.01962 1.64794 A35 2.23090 -0.00186 0.00000 -0.02184 -0.02224 2.20867 A36 1.89662 0.00165 0.00000 -0.00650 -0.00602 1.89060 A37 2.09877 0.00007 0.00000 0.03537 0.03524 2.13401 A38 1.88581 0.00306 0.00000 0.06782 0.06531 1.95111 A39 1.65225 -0.00214 0.00000 -0.05573 -0.05463 1.59762 A40 1.78305 -0.00159 0.00000 0.02430 0.02058 1.80363 A41 2.16631 -0.00046 0.00000 -0.00857 -0.00837 2.15794 A42 1.82586 0.00345 0.00000 0.04524 0.04468 1.87054 A43 2.09031 -0.00263 0.00000 -0.05807 -0.05812 2.03219 A44 1.88418 -0.00137 0.00000 -0.00715 -0.00760 1.87658 A45 2.10965 0.00065 0.00000 -0.00341 -0.00324 2.10641 A46 2.28918 0.00071 0.00000 0.01030 0.01049 2.29967 A47 1.90905 -0.00213 0.00000 -0.02879 -0.02805 1.88099 A48 2.12119 0.00163 0.00000 0.01968 0.01926 2.14045 A49 2.25270 0.00051 0.00000 0.00887 0.00848 2.26118 D1 -0.66384 -0.00066 0.00000 -0.03440 -0.03404 -0.69789 D2 3.02545 -0.00020 0.00000 0.02728 0.02755 3.05300 D3 1.26373 -0.00284 0.00000 -0.08007 -0.07978 1.18395 D4 2.69828 0.00097 0.00000 0.05848 0.06169 2.75998 D5 0.10440 0.00143 0.00000 0.12016 0.12329 0.22768 D6 -1.65733 -0.00121 0.00000 0.01281 0.01595 -1.64137 D7 -0.01718 0.00041 0.00000 0.00602 0.00674 -0.01043 D8 -2.91214 0.00049 0.00000 0.03814 0.03691 -2.87523 D9 2.89367 0.00008 0.00000 -0.06235 -0.05623 2.83744 D10 -0.00130 0.00016 0.00000 -0.03023 -0.02606 -0.02736 D11 2.97809 0.00032 0.00000 0.09562 0.09498 3.07307 D12 -1.30433 0.00046 0.00000 0.09478 0.09451 -1.20982 D13 0.74991 0.00129 0.00000 0.10080 0.10107 0.85098 D14 -0.69439 -0.00085 0.00000 0.05326 0.05364 -0.64075 D15 1.30638 -0.00071 0.00000 0.05242 0.05317 1.35955 D16 -2.92256 0.00012 0.00000 0.05844 0.05973 -2.86284 D17 1.10815 -0.00011 0.00000 0.09628 0.09622 1.20437 D18 3.10892 0.00002 0.00000 0.09544 0.09575 -3.07851 D19 -1.12003 0.00085 0.00000 0.10146 0.10231 -1.01771 D20 -0.92978 -0.00065 0.00000 0.11313 0.11638 -0.81341 D21 1.30788 -0.00109 0.00000 0.10135 0.10249 1.41037 D22 -2.84929 -0.00486 0.00000 0.02910 0.02985 -2.81943 D23 1.17462 0.00143 0.00000 0.08164 0.08381 1.25844 D24 -2.87090 0.00099 0.00000 0.06986 0.06993 -2.80097 D25 -0.74488 -0.00279 0.00000 -0.00240 -0.00271 -0.74759 D26 -3.03612 0.00115 0.00000 0.06334 0.06450 -2.97163 D27 -0.79846 0.00071 0.00000 0.05156 0.05061 -0.74785 D28 1.32756 -0.00307 0.00000 -0.02070 -0.02203 1.30553 D29 0.59745 -0.00043 0.00000 -0.03704 -0.03706 0.56039 D30 -2.79095 -0.00076 0.00000 -0.07751 -0.07683 -2.86778 D31 -2.84563 -0.00026 0.00000 -0.04732 -0.04765 -2.89328 D32 0.04916 -0.00059 0.00000 -0.08780 -0.08742 -0.03826 D33 -1.12261 0.00047 0.00000 -0.01064 -0.00958 -1.13219 D34 1.77218 0.00014 0.00000 -0.05111 -0.04936 1.72282 D35 -0.44976 0.00160 0.00000 0.10481 0.10364 -0.34612 D36 -2.65656 0.00163 0.00000 0.12500 0.12465 -2.53191 D37 1.64039 0.00128 0.00000 0.12863 0.12818 1.76856 D38 2.98051 0.00127 0.00000 0.11685 0.11605 3.09655 D39 0.77370 0.00129 0.00000 0.13704 0.13706 0.91076 D40 -1.21253 0.00094 0.00000 0.14067 0.14058 -1.07195 D41 1.22759 -0.00028 0.00000 0.08183 0.08044 1.30803 D42 -0.97921 -0.00025 0.00000 0.10201 0.10145 -0.87776 D43 -2.96545 -0.00061 0.00000 0.10565 0.10497 -2.86047 D44 1.11770 -0.00295 0.00000 0.05180 0.04970 1.16741 D45 -1.13084 -0.00146 0.00000 0.06923 0.06858 -1.06226 D46 3.05335 -0.00166 0.00000 0.03018 0.02990 3.08325 D47 -1.01371 -0.00071 0.00000 0.08137 0.07994 -0.93376 D48 3.02093 0.00078 0.00000 0.09881 0.09882 3.11975 D49 0.92194 0.00058 0.00000 0.05976 0.06014 0.98207 D50 -3.05604 -0.00155 0.00000 0.05792 0.05662 -2.99941 D51 0.97860 -0.00006 0.00000 0.07535 0.07550 1.05410 D52 -1.12039 -0.00027 0.00000 0.03630 0.03682 -1.08358 D53 -0.20735 0.00129 0.00000 -0.10984 -0.11044 -0.31779 D54 1.97954 0.00054 0.00000 -0.12429 -0.12507 1.85447 D55 -2.28283 0.00101 0.00000 -0.13405 -0.13471 -2.41755 D56 -2.43023 0.00129 0.00000 -0.10982 -0.10957 -2.53979 D57 -0.24333 0.00054 0.00000 -0.12427 -0.12420 -0.36753 D58 1.77748 0.00101 0.00000 -0.13404 -0.13385 1.64364 D59 1.81135 0.00156 0.00000 -0.11048 -0.11063 1.70072 D60 -2.28494 0.00081 0.00000 -0.12493 -0.12526 -2.41020 D61 -0.26412 0.00128 0.00000 -0.13470 -0.13491 -0.39904 D62 -0.07417 -0.00104 0.00000 -0.01538 -0.01492 -0.08909 D63 3.08512 -0.00033 0.00000 -0.00221 -0.00181 3.08331 D64 0.09440 0.00087 0.00000 0.01209 0.01193 0.10634 D65 -3.06897 0.00107 0.00000 0.00132 0.00091 -3.06806 D66 -0.09621 -0.00181 0.00000 -0.11558 -0.11604 -0.21225 D67 -1.99713 -0.00121 0.00000 -0.09219 -0.09136 -2.08849 D68 1.79393 -0.00093 0.00000 -0.04303 -0.04164 1.75229 D69 1.64289 -0.00063 0.00000 -0.10421 -0.10548 1.53741 D70 -0.25803 -0.00003 0.00000 -0.08082 -0.08081 -0.33884 D71 -2.75016 0.00025 0.00000 -0.03166 -0.03109 -2.78124 D72 -1.85995 -0.00090 0.00000 -0.07452 -0.07571 -1.93566 D73 2.52231 -0.00030 0.00000 -0.05112 -0.05103 2.47128 D74 0.03019 -0.00002 0.00000 -0.00197 -0.00131 0.02887 D75 -1.84652 0.00128 0.00000 0.06535 0.06669 -1.77983 D76 1.27489 0.00047 0.00000 0.05013 0.05135 1.32624 D77 0.02452 0.00072 0.00000 0.01093 0.01022 0.03474 D78 -3.13725 -0.00010 0.00000 -0.00430 -0.00512 3.14082 D79 2.83700 -0.00003 0.00000 0.02493 0.02498 2.86198 D80 -0.32477 -0.00084 0.00000 0.00970 0.00964 -0.31513 D81 1.88810 0.00327 0.00000 0.09109 0.09070 1.97880 D82 -1.22959 0.00303 0.00000 0.10281 0.10262 -1.12697 D83 -0.07652 -0.00065 0.00000 -0.00722 -0.00771 -0.08423 D84 3.08897 -0.00089 0.00000 0.00450 0.00421 3.09318 D85 -2.60337 -0.00123 0.00000 0.01914 0.01902 -2.58435 D86 0.56213 -0.00147 0.00000 0.03085 0.03094 0.59307 Item Value Threshold Converged? Maximum Force 0.016776 0.000015 NO RMS Force 0.002642 0.000010 NO Maximum Displacement 0.332075 0.000060 NO RMS Displacement 0.074122 0.000040 NO Predicted change in Energy=-7.046428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874743 1.203435 0.641282 2 6 0 0.443548 0.972354 0.325278 3 6 0 -0.501444 3.544927 0.103598 4 6 0 -1.375855 2.509895 0.527555 5 1 0 -1.471615 0.517152 1.234361 6 1 0 -2.324305 2.734429 1.010611 7 6 0 0.966219 1.724952 -0.896650 8 1 0 2.035056 1.554510 -1.056411 9 1 0 0.452032 1.262769 -1.750079 10 6 0 0.616423 3.241676 -0.861741 11 1 0 1.492974 3.854198 -0.632487 12 1 0 0.306614 3.573281 -1.861127 13 1 0 -0.780609 4.588100 0.222526 14 1 0 0.888828 -0.010059 0.479459 15 8 0 2.990571 3.597300 1.220936 16 6 0 0.862906 3.300331 2.112319 17 6 0 1.411108 2.043670 1.930126 18 1 0 0.020170 3.549205 2.739019 19 1 0 1.257729 1.217349 2.613283 20 6 0 1.850802 4.297292 1.699711 21 8 0 1.816266 5.499620 1.681418 22 6 0 2.800814 2.238450 1.425097 23 8 0 3.647517 1.420592 1.177093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375190 0.000000 3 C 2.431263 2.749597 0.000000 4 C 1.403882 2.390644 1.419727 0.000000 5 H 1.085810 2.168291 3.374504 2.116547 0.000000 6 H 2.140462 3.351955 2.191439 1.087804 2.386098 7 C 2.454864 1.527317 2.542998 2.851282 3.455868 8 H 3.387085 2.186520 3.426545 3.880209 4.315146 9 H 2.735409 2.095596 3.090870 3.175549 3.628118 10 C 2.938891 2.566851 1.507802 2.536694 4.022011 11 H 3.775595 3.213042 2.148295 3.373874 4.838366 12 H 3.643327 3.400580 2.124596 3.109227 4.699369 13 H 3.411770 3.818736 1.086411 2.183185 4.251343 14 H 2.146844 1.089579 3.835629 3.388403 2.533677 15 O 4.583366 3.765618 3.666791 4.552901 5.422047 16 C 3.095214 2.964600 2.440540 2.854526 3.737230 17 C 2.755400 2.158571 3.041025 3.154638 3.335332 18 H 3.271698 3.556059 2.686548 2.814183 3.699022 19 H 2.904551 2.440876 3.848483 3.599542 3.137040 20 C 4.256856 3.863243 2.940525 3.870407 5.054153 21 O 5.174999 4.921342 3.417911 4.523217 5.986235 22 C 3.898121 2.892976 3.789214 4.280634 4.610086 23 O 4.559067 3.345433 4.783206 5.180999 5.198557 6 7 8 9 10 6 H 0.000000 7 C 3.935002 0.000000 8 H 4.966772 1.094069 0.000000 9 H 4.182732 1.098337 1.752785 0.000000 10 C 3.522908 1.556929 2.212904 2.175372 0.000000 11 H 4.304100 2.209286 2.400444 3.008003 1.093656 12 H 3.984005 2.186691 2.776781 2.317746 1.097596 13 H 2.537749 3.535758 4.332011 4.058128 2.222654 14 H 4.258940 2.215836 2.473987 2.604174 3.528002 15 O 5.388571 3.476760 3.205044 4.552049 3.178143 16 C 3.419404 3.397997 3.802982 4.386182 2.984832 17 C 3.908449 2.879265 3.089983 3.882466 3.140265 18 H 3.024536 4.176242 4.737495 5.056312 3.662726 19 H 4.207263 3.558407 3.766240 4.437357 4.072463 20 C 4.510977 3.760387 3.892687 4.802702 3.032994 21 O 5.024001 4.649423 4.807023 5.620250 3.606327 22 C 5.165718 3.003319 2.685524 4.068228 3.317778 23 O 6.116907 3.403293 2.757989 4.336401 4.081754 11 12 13 14 15 11 H 0.000000 12 H 1.730873 0.000000 13 H 2.537487 2.559985 0.000000 14 H 4.066190 4.319450 4.898582 0.000000 15 O 2.396659 4.086969 4.024961 4.240301 0.000000 16 C 2.870141 4.021471 2.816169 3.691285 2.325879 17 C 3.138742 4.234763 3.767446 2.568077 2.326246 18 H 3.691777 4.609118 2.837831 4.304479 3.336191 19 H 4.188476 5.145423 4.607874 2.489141 3.256614 20 C 2.400733 3.948199 3.031661 4.579049 1.420665 21 O 2.857636 4.305746 3.114963 5.715016 2.282511 22 C 2.924848 4.336136 4.449003 3.099309 1.387141 23 O 3.720091 5.002648 5.527441 3.184936 2.274106 16 17 18 19 20 16 C 0.000000 17 C 1.383082 0.000000 18 H 1.079304 2.203555 0.000000 19 H 2.178455 1.083067 2.642899 0.000000 20 C 1.462913 2.307647 2.234056 3.266864 0.000000 21 O 2.435455 3.488495 2.854575 4.417938 1.202963 22 C 2.314163 1.491401 3.343120 2.198987 2.284024 23 O 3.487423 2.440657 4.486452 2.795538 3.431723 21 22 23 21 O 0.000000 22 C 3.416177 0.000000 23 O 4.499588 1.203039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377325 -0.377144 -0.798420 2 6 0 1.507120 -1.243424 -0.179186 3 6 0 1.278348 1.436830 0.390188 4 6 0 2.279056 0.994191 -0.514400 5 1 0 2.937932 -0.636942 -1.691285 6 1 0 2.784513 1.689014 -1.181522 7 6 0 1.215403 -0.941116 1.289217 8 1 0 0.466519 -1.620891 1.706428 9 1 0 2.155327 -1.163693 1.812043 10 6 0 0.847493 0.552025 1.532532 11 1 0 -0.220797 0.678935 1.729341 12 1 0 1.337074 0.909617 2.447493 13 1 0 1.021513 2.490225 0.458619 14 1 0 1.498828 -2.302231 -0.436170 15 8 0 -2.041493 -0.120095 0.391212 16 6 0 -0.495968 0.725782 -1.127194 17 6 0 -0.346652 -0.649131 -1.111803 18 1 0 -0.141848 1.402229 -1.890028 19 1 0 -0.126029 -1.238608 -1.993209 20 6 0 -1.578337 1.081159 -0.209427 21 8 0 -2.052854 2.143320 0.096788 22 6 0 -1.385419 -1.194630 -0.191114 23 8 0 -1.643559 -2.337588 0.081491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2003244 0.8619497 0.6629190 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3687448304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998479 -0.026542 0.004374 -0.048124 Ang= -6.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.673797550 A.U. after 16 cycles NFock= 16 Conv=0.36D-09 -V/T= 2.0092 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 -0.018675447 0.008564432 0.011002814 2 6 0.020332875 -0.003481403 -0.012535922 3 6 -0.015567508 -0.020113107 0.008830327 4 6 0.015439692 0.018425142 -0.006479543 5 1 0.002192003 -0.005761629 -0.000873771 6 1 0.000299351 0.003615814 -0.001971501 7 6 -0.002994541 -0.000351303 -0.001657514 8 1 -0.000364669 0.001354243 0.002330641 9 1 0.001524893 0.000959873 -0.001124600 10 6 0.002413508 -0.000944193 0.000034577 11 1 -0.000411370 -0.000219847 -0.001966718 12 1 -0.001595311 -0.001328835 -0.000529003 13 1 -0.001292259 -0.000074037 0.000245147 14 1 -0.001453635 0.001192371 0.002001840 15 8 -0.000252587 0.003292280 0.001477569 16 6 -0.006798674 0.008818115 -0.004961741 17 6 0.005664236 -0.017694105 0.008270727 18 1 0.001440176 0.002430605 0.000744695 19 1 -0.001640120 -0.001371197 -0.001806763 20 6 0.003123756 0.003240380 -0.001211038 21 8 0.000675617 -0.002122196 0.000948907 22 6 -0.002090454 -0.000423549 -0.001918178 23 8 0.000030465 0.001992146 0.001149048 ------------------------------------------------------------------- Cartesian Forces: Max 0.020332875 RMS 0.006818090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022343643 RMS 0.002960178 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03606 -0.00408 0.00351 0.00623 0.00711 Eigenvalues --- 0.01027 0.01105 0.01175 0.01763 0.02057 Eigenvalues --- 0.02327 0.02377 0.02413 0.03046 0.03205 Eigenvalues --- 0.03236 0.03461 0.03733 0.04023 0.04121 Eigenvalues --- 0.04207 0.04364 0.04495 0.04717 0.04952 Eigenvalues --- 0.05326 0.06264 0.06871 0.07076 0.07554 Eigenvalues --- 0.08168 0.09899 0.10271 0.11099 0.11209 Eigenvalues --- 0.13155 0.14174 0.16634 0.17759 0.19411 Eigenvalues --- 0.20562 0.21446 0.23324 0.23727 0.24513 Eigenvalues --- 0.24859 0.25698 0.27712 0.27917 0.28411 Eigenvalues --- 0.28818 0.29011 0.29280 0.29327 0.29523 Eigenvalues --- 0.29586 0.29663 0.29847 0.29905 0.30396 Eigenvalues --- 0.33901 0.75127 0.75957 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D67 1 -0.61637 -0.59186 0.13835 -0.12695 -0.12055 D1 R19 D13 D73 D29 1 -0.11610 0.11184 0.10498 -0.10176 0.09559 RFO step: Lambda0=2.375651265D-05 Lambda=-7.43832656D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.08898797 RMS(Int)= 0.00335038 Iteration 2 RMS(Cart)= 0.00440170 RMS(Int)= 0.00067557 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00067553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59873 0.01590 0.00000 0.08045 0.08108 2.67981 R2 2.65295 0.00338 0.00000 0.01320 0.01383 2.66678 R3 2.05188 0.00196 0.00000 0.00780 0.00780 2.05968 R4 2.88621 -0.00172 0.00000 -0.01598 -0.01665 2.86956 R5 2.05901 -0.00139 0.00000 -0.00679 -0.00679 2.05221 R6 4.07911 -0.00086 0.00000 0.00153 0.00232 4.08143 R7 2.68290 -0.02234 0.00000 -0.08990 -0.08995 2.59295 R8 2.84933 0.00318 0.00000 0.00637 0.00596 2.85529 R9 2.05302 0.00029 0.00000 0.00384 0.00384 2.05686 R10 4.61195 0.00101 0.00000 0.03144 0.03096 4.64291 R11 2.05565 -0.00039 0.00000 0.00387 0.00387 2.05952 R12 2.06749 -0.00091 0.00000 -0.00155 -0.00155 2.06594 R13 2.07556 -0.00024 0.00000 0.00004 0.00004 2.07560 R14 2.94217 -0.00270 0.00000 -0.02553 -0.02650 2.91567 R15 2.06671 -0.00087 0.00000 -0.00479 -0.00479 2.06192 R16 2.07416 0.00053 0.00000 0.00229 0.00229 2.07645 R17 2.68467 -0.00230 0.00000 -0.00848 -0.00838 2.67629 R18 2.62132 0.00239 0.00000 0.02446 0.02497 2.64629 R19 2.61365 0.01201 0.00000 0.01681 0.01706 2.63070 R20 2.03959 -0.00013 0.00000 0.00102 0.00102 2.04060 R21 2.76450 0.00261 0.00000 0.00612 0.00567 2.77017 R22 2.04670 0.00014 0.00000 0.00017 0.00017 2.04687 R23 2.81834 0.00010 0.00000 -0.00768 -0.00746 2.81088 R24 2.27327 -0.00215 0.00000 -0.00146 -0.00146 2.27181 R25 2.27341 -0.00157 0.00000 -0.00254 -0.00254 2.27088 A1 2.07138 -0.00412 0.00000 -0.01717 -0.01800 2.05338 A2 2.14869 -0.00329 0.00000 -0.10731 -0.10671 2.04198 A3 2.02219 0.00768 0.00000 0.12252 0.12276 2.14495 A4 2.01429 -0.00182 0.00000 -0.00257 -0.00280 2.01149 A5 2.10686 0.00147 0.00000 -0.01641 -0.01673 2.09013 A6 1.74716 -0.00411 0.00000 -0.04892 -0.04894 1.69823 A7 2.00165 0.00091 0.00000 0.03098 0.03105 2.03271 A8 1.76895 0.00497 0.00000 0.03816 0.03794 1.80689 A9 1.73058 -0.00148 0.00000 -0.00680 -0.00780 1.72278 A10 2.09576 0.00253 0.00000 0.05368 0.05373 2.14949 A11 2.10490 -0.00237 0.00000 -0.02202 -0.02125 2.08365 A12 1.59626 0.00002 0.00000 -0.03775 -0.03932 1.55694 A13 2.04172 -0.00046 0.00000 -0.03142 -0.03191 2.00981 A14 1.66326 0.00176 0.00000 0.01294 0.01371 1.67697 A15 1.72115 -0.00070 0.00000 0.02779 0.02874 1.74989 A16 2.07464 0.00378 0.00000 -0.00648 -0.00816 2.06647 A17 2.05707 0.00236 0.00000 0.06830 0.06864 2.12571 A18 2.11662 -0.00576 0.00000 -0.06553 -0.06456 2.05207 A19 1.95453 -0.00027 0.00000 -0.00417 -0.00305 1.95148 A20 1.82770 0.00186 0.00000 0.02084 0.02073 1.84843 A21 1.96623 -0.00129 0.00000 -0.02028 -0.02239 1.94384 A22 1.85286 0.00005 0.00000 0.00892 0.00861 1.86147 A23 1.95468 0.00090 0.00000 -0.00332 -0.00326 1.95143 A24 1.89883 -0.00115 0.00000 0.00186 0.00286 1.90169 A25 1.95719 0.00165 0.00000 -0.00476 -0.00648 1.95072 A26 1.92556 0.00032 0.00000 0.00059 0.00045 1.92600 A27 1.88906 -0.00088 0.00000 0.00404 0.00527 1.89432 A28 1.95006 -0.00075 0.00000 -0.00240 -0.00147 1.94859 A29 1.91486 -0.00087 0.00000 0.00475 0.00485 1.91972 A30 1.82129 0.00039 0.00000 -0.00167 -0.00194 1.81935 A31 1.90003 0.00162 0.00000 0.00720 0.00725 1.90728 A32 1.77646 -0.00065 0.00000 -0.04432 -0.04561 1.73085 A33 1.58910 -0.00179 0.00000 0.00412 0.00443 1.59352 A34 1.64794 0.00408 0.00000 0.07148 0.07259 1.72054 A35 2.20867 0.00197 0.00000 -0.00102 -0.00136 2.20731 A36 1.89060 -0.00101 0.00000 0.00943 0.01011 1.90071 A37 2.13401 -0.00140 0.00000 -0.01791 -0.01862 2.11539 A38 1.95111 -0.00196 0.00000 0.01877 0.01817 1.96929 A39 1.59762 0.00025 0.00000 -0.07667 -0.07570 1.52192 A40 1.80363 0.00178 0.00000 0.05610 0.05599 1.85962 A41 2.15794 0.00199 0.00000 0.03684 0.03665 2.19459 A42 1.87054 -0.00282 0.00000 -0.00556 -0.00680 1.86375 A43 2.03219 0.00109 0.00000 -0.02666 -0.02530 2.00689 A44 1.87658 0.00067 0.00000 -0.00935 -0.01030 1.86628 A45 2.10641 -0.00059 0.00000 0.00733 0.00773 2.11414 A46 2.29967 -0.00005 0.00000 0.00259 0.00299 2.30266 A47 1.88099 0.00167 0.00000 -0.00154 -0.00146 1.87953 A48 2.14045 -0.00215 0.00000 -0.00893 -0.00907 2.13139 A49 2.26118 0.00051 0.00000 0.01111 0.01098 2.27216 D1 -0.69789 0.00084 0.00000 0.00509 0.00477 -0.69312 D2 3.05300 -0.00036 0.00000 -0.02625 -0.02587 3.02714 D3 1.18395 0.00369 0.00000 0.02119 0.02068 1.20463 D4 2.75998 -0.00155 0.00000 -0.00999 -0.01047 2.74951 D5 0.22768 -0.00274 0.00000 -0.04133 -0.04110 0.18658 D6 -1.64137 0.00130 0.00000 0.00612 0.00545 -1.63593 D7 -0.01043 -0.00021 0.00000 -0.00296 -0.00311 -0.01354 D8 -2.87523 -0.00071 0.00000 0.02201 0.02351 -2.85172 D9 2.83744 0.00022 0.00000 -0.02816 -0.02948 2.80796 D10 -0.02736 -0.00028 0.00000 -0.00319 -0.00286 -0.03022 D11 3.07307 -0.00272 0.00000 0.02377 0.02388 3.09694 D12 -1.20982 -0.00174 0.00000 0.04407 0.04446 -1.16536 D13 0.85098 -0.00266 0.00000 0.04852 0.04864 0.89962 D14 -0.64075 -0.00133 0.00000 0.03724 0.03706 -0.60369 D15 1.35955 -0.00035 0.00000 0.05754 0.05764 1.41719 D16 -2.86284 -0.00126 0.00000 0.06199 0.06181 -2.80102 D17 1.20437 -0.00007 0.00000 0.06027 0.06084 1.26521 D18 -3.07851 0.00091 0.00000 0.08056 0.08142 -2.99709 D19 -1.01771 0.00000 0.00000 0.08501 0.08560 -0.93212 D20 -0.81341 -0.00095 0.00000 0.05338 0.05465 -0.75876 D21 1.41037 0.00076 0.00000 0.06119 0.06272 1.47309 D22 -2.81943 0.00224 0.00000 0.02055 0.02092 -2.79851 D23 1.25844 -0.00268 0.00000 0.04661 0.04647 1.30490 D24 -2.80097 -0.00097 0.00000 0.05442 0.05453 -2.74644 D25 -0.74759 0.00051 0.00000 0.01378 0.01273 -0.73486 D26 -2.97163 -0.00075 0.00000 0.08828 0.08840 -2.88323 D27 -0.74785 0.00096 0.00000 0.09609 0.09646 -0.65139 D28 1.30553 0.00243 0.00000 0.05545 0.05466 1.36019 D29 0.56039 -0.00028 0.00000 -0.05375 -0.05368 0.50671 D30 -2.86778 0.00164 0.00000 -0.05728 -0.05766 -2.92545 D31 -2.89328 -0.00144 0.00000 -0.05830 -0.05736 -2.95064 D32 -0.03826 0.00048 0.00000 -0.06184 -0.06135 -0.09961 D33 -1.13219 -0.00257 0.00000 -0.05179 -0.04971 -1.18190 D34 1.72282 -0.00066 0.00000 -0.05533 -0.05369 1.66913 D35 -0.34612 -0.00104 0.00000 0.09799 0.09916 -0.24696 D36 -2.53191 -0.00153 0.00000 0.10420 0.10550 -2.42641 D37 1.76856 -0.00168 0.00000 0.10366 0.10467 1.87323 D38 3.09655 0.00044 0.00000 0.10145 0.10165 -3.08498 D39 0.91076 -0.00005 0.00000 0.10766 0.10799 1.01876 D40 -1.07195 -0.00020 0.00000 0.10712 0.10717 -0.96478 D41 1.30803 0.00038 0.00000 0.06925 0.06881 1.37684 D42 -0.87776 -0.00011 0.00000 0.07546 0.07515 -0.80261 D43 -2.86047 -0.00026 0.00000 0.07492 0.07432 -2.78615 D44 1.16741 0.00280 0.00000 0.10700 0.10725 1.27466 D45 -1.06226 0.00137 0.00000 0.11510 0.11521 -0.94705 D46 3.08325 0.00267 0.00000 0.12761 0.12644 -3.07350 D47 -0.93376 0.00009 0.00000 0.05644 0.05694 -0.87683 D48 3.11975 -0.00134 0.00000 0.06454 0.06489 -3.09854 D49 0.98207 -0.00004 0.00000 0.07705 0.07612 1.05820 D50 -2.99941 0.00031 0.00000 0.08068 0.08088 -2.91853 D51 1.05410 -0.00112 0.00000 0.08878 0.08884 1.14294 D52 -1.08358 0.00018 0.00000 0.10129 0.10007 -0.98351 D53 -0.31779 -0.00074 0.00000 -0.10892 -0.10750 -0.42529 D54 1.85447 0.00037 0.00000 -0.11360 -0.11292 1.74155 D55 -2.41755 -0.00012 0.00000 -0.11415 -0.11320 -2.53075 D56 -2.53979 -0.00005 0.00000 -0.08372 -0.08286 -2.62265 D57 -0.36753 0.00106 0.00000 -0.08840 -0.08828 -0.45581 D58 1.64364 0.00057 0.00000 -0.08895 -0.08855 1.55508 D59 1.70072 0.00008 0.00000 -0.09389 -0.09332 1.60740 D60 -2.41020 0.00118 0.00000 -0.09857 -0.09874 -2.50894 D61 -0.39904 0.00070 0.00000 -0.09912 -0.09902 -0.49805 D62 -0.08909 0.00051 0.00000 -0.02664 -0.02651 -0.11560 D63 3.08331 -0.00017 0.00000 -0.04362 -0.04351 3.03979 D64 0.10634 -0.00090 0.00000 -0.00208 -0.00207 0.10426 D65 -3.06806 -0.00001 0.00000 0.01686 0.01661 -3.05145 D66 -0.21225 0.00341 0.00000 -0.05768 -0.05737 -0.26961 D67 -2.08849 0.00344 0.00000 0.00764 0.00810 -2.08039 D68 1.75229 0.00296 0.00000 0.01522 0.01541 1.76770 D69 1.53741 0.00126 0.00000 -0.08776 -0.08773 1.44968 D70 -0.33884 0.00129 0.00000 -0.02245 -0.02226 -0.36110 D71 -2.78124 0.00081 0.00000 -0.01486 -0.01495 -2.79620 D72 -1.93566 -0.00052 0.00000 -0.12146 -0.12145 -2.05711 D73 2.47128 -0.00049 0.00000 -0.05615 -0.05598 2.41530 D74 0.02887 -0.00097 0.00000 -0.04856 -0.04867 -0.01980 D75 -1.77983 -0.00031 0.00000 0.06799 0.06789 -1.71194 D76 1.32624 0.00046 0.00000 0.08764 0.08752 1.41377 D77 0.03474 0.00030 0.00000 0.04804 0.04801 0.08275 D78 3.14082 0.00108 0.00000 0.06770 0.06764 -3.07473 D79 2.86198 -0.00062 0.00000 0.01964 0.01994 2.88192 D80 -0.31513 0.00016 0.00000 0.03929 0.03957 -0.27556 D81 1.97880 -0.00122 0.00000 0.07903 0.07893 2.05773 D82 -1.12697 -0.00213 0.00000 0.05887 0.05875 -1.06822 D83 -0.08423 0.00138 0.00000 0.03337 0.03316 -0.05108 D84 3.09318 0.00047 0.00000 0.01321 0.01298 3.10616 D85 -2.58435 0.00037 0.00000 0.01190 0.01203 -2.57232 D86 0.59307 -0.00054 0.00000 -0.00826 -0.00815 0.58492 Item Value Threshold Converged? Maximum Force 0.022344 0.000015 NO RMS Force 0.002960 0.000010 NO Maximum Displacement 0.518256 0.000060 NO RMS Displacement 0.089381 0.000040 NO Predicted change in Energy=-5.023371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893740 1.232282 0.686660 2 6 0 0.442406 0.954488 0.301258 3 6 0 -0.487660 3.500716 0.049888 4 6 0 -1.355789 2.557521 0.539248 5 1 0 -1.385299 0.502019 1.329349 6 1 0 -2.253326 2.912360 1.045498 7 6 0 0.910609 1.653591 -0.962824 8 1 0 1.959140 1.435913 -1.182805 9 1 0 0.320706 1.221053 -1.782166 10 6 0 0.641585 3.171498 -0.898483 11 1 0 1.539777 3.728289 -0.626859 12 1 0 0.380805 3.549445 -1.896748 13 1 0 -0.761069 4.553252 0.096043 14 1 0 0.867614 -0.025164 0.498343 15 8 0 2.979892 3.701321 1.330149 16 6 0 0.836137 3.301648 2.110085 17 6 0 1.418667 2.058352 1.880226 18 1 0 -0.034138 3.500225 2.717740 19 1 0 1.295932 1.177987 2.499199 20 6 0 1.825812 4.347758 1.836045 21 8 0 1.785190 5.543292 1.955667 22 6 0 2.809984 2.314255 1.420587 23 8 0 3.687768 1.543330 1.139082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418094 0.000000 3 C 2.390853 2.722405 0.000000 4 C 1.411198 2.420715 1.372129 0.000000 5 H 1.089937 2.145275 3.381562 2.202321 0.000000 6 H 2.190868 3.413815 2.110682 1.089850 2.577555 7 C 2.480721 1.518507 2.528362 2.865287 3.442581 8 H 3.416912 2.175935 3.430710 3.900285 4.285830 9 H 2.751382 2.103930 3.034262 3.160023 3.620633 10 C 2.937764 2.528672 1.510956 2.536442 4.024625 11 H 3.725237 3.124036 2.149483 3.333887 4.774059 12 H 3.696986 3.401298 2.132135 3.151785 4.776361 13 H 3.375688 3.800207 1.088445 2.129099 4.280560 14 H 2.172326 1.085984 3.803907 3.408146 2.458477 15 O 4.638454 3.878472 3.701787 4.553233 5.412063 16 C 3.049736 2.989321 2.456924 2.797461 3.658175 17 C 2.730241 2.159801 3.010753 3.121697 3.253899 18 H 3.163506 3.542211 2.706126 2.716851 3.569665 19 H 2.843046 2.368418 3.817774 3.574373 3.002412 20 C 4.292231 3.972866 3.043023 3.874173 5.035641 21 O 5.231812 5.059373 3.601382 4.559256 5.988213 22 C 3.927708 2.950812 3.763106 4.264927 4.570878 23 O 4.614288 3.403095 4.738344 5.179368 5.182329 6 7 8 9 10 6 H 0.000000 7 C 3.953270 0.000000 8 H 4.988998 1.093248 0.000000 9 H 4.181129 1.098360 1.757801 0.000000 10 C 3.496673 1.542905 2.197509 2.165200 0.000000 11 H 4.224944 2.193877 2.395815 3.017797 1.091122 12 H 4.000167 2.178800 2.732741 2.331984 1.098809 13 H 2.412637 3.510519 4.330449 3.975104 2.205848 14 H 4.320728 2.226000 2.480409 2.655726 3.495834 15 O 5.300005 3.705786 3.533970 4.786387 3.273407 16 C 3.290846 3.487751 3.947813 4.443440 3.017660 17 C 3.861299 2.916314 3.172018 3.914038 3.092600 18 H 2.840207 4.224827 4.842395 5.056648 3.693472 19 H 4.209339 3.515719 3.750136 4.391242 3.993307 20 C 4.395987 3.991215 4.196435 5.013290 3.203690 21 O 4.905081 4.940876 5.172120 5.898971 3.883222 22 C 5.112293 3.118453 2.876294 4.201098 3.288603 23 O 6.097508 3.484649 2.896697 4.469302 4.010216 11 12 13 14 15 11 H 0.000000 12 H 1.728531 0.000000 13 H 2.548930 2.506535 0.000000 14 H 3.975713 4.330273 4.876099 0.000000 15 O 2.429926 4.146225 4.030334 4.363520 0.000000 16 C 2.857970 4.040227 2.859011 3.696807 2.315972 17 C 3.014769 4.191186 3.762856 2.560136 2.332243 18 H 3.703454 4.633368 2.917292 4.262306 3.324188 19 H 4.041750 5.077954 4.625887 2.373701 3.251094 20 C 2.555671 4.081555 3.124387 4.672262 1.416231 21 O 3.166055 4.559476 3.304817 5.828674 2.282858 22 C 2.793735 4.293171 4.418138 3.177455 1.400357 23 O 3.536447 4.916987 5.471720 3.289983 2.279149 16 17 18 19 20 16 C 0.000000 17 C 1.392107 0.000000 18 H 1.079841 2.211577 0.000000 19 H 2.207433 1.083159 2.685077 0.000000 20 C 1.465913 2.325747 2.226008 3.281462 0.000000 21 O 2.439162 3.504973 2.839864 4.426137 1.202190 22 C 2.312234 1.487454 3.343376 2.178730 2.297027 23 O 3.488027 2.442000 4.491569 2.775657 3.437652 21 22 23 21 O 0.000000 22 C 3.429751 0.000000 23 O 4.504033 1.201697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361640 -0.095211 -0.937136 2 6 0 1.625224 -1.137112 -0.318166 3 6 0 1.231779 1.421053 0.525920 4 6 0 2.146830 1.221406 -0.476856 5 1 0 2.820002 -0.318119 -1.900556 6 1 0 2.457255 2.090291 -1.056896 7 6 0 1.460692 -1.008881 1.185945 8 1 0 0.848019 -1.815250 1.597761 9 1 0 2.466578 -1.129702 1.610200 10 6 0 0.915970 0.381095 1.575558 11 1 0 -0.157181 0.352604 1.770704 12 1 0 1.355764 0.703004 2.529674 13 1 0 0.920440 2.434878 0.770747 14 1 0 1.682474 -2.146587 -0.714453 15 8 0 -2.077234 -0.233707 0.401699 16 6 0 -0.559618 0.776043 -1.026927 17 6 0 -0.318513 -0.593704 -1.087146 18 1 0 -0.238144 1.516492 -1.744176 19 1 0 -0.063058 -1.152548 -1.979150 20 6 0 -1.708042 1.017936 -0.148571 21 8 0 -2.298177 2.023731 0.143628 22 6 0 -1.321338 -1.245653 -0.202938 23 8 0 -1.512076 -2.409636 0.026929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028374 0.8322039 0.6461791 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.7855462901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998693 -0.035670 -0.013582 -0.033998 Ang= -5.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672485262 A.U. after 16 cycles NFock= 16 Conv=0.62D-09 -V/T= 2.0092 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 0.018228130 -0.005289428 0.001695033 2 6 -0.017597728 0.006972775 -0.003194730 3 6 0.007258386 0.014884692 -0.007013835 4 6 -0.004804833 -0.011315469 0.006562845 5 1 -0.005336788 0.004686199 -0.001317754 6 1 -0.001340616 -0.005407647 -0.001839927 7 6 0.001469955 -0.000953580 -0.000422912 8 1 0.000784959 0.001072252 0.001361268 9 1 0.001375427 -0.000406349 -0.000683685 10 6 -0.001202153 -0.000151707 -0.000522504 11 1 0.001455434 0.001124050 0.000045991 12 1 -0.001808145 -0.001233620 0.000362314 13 1 -0.000094676 -0.000223888 0.001894598 14 1 -0.001121240 -0.000923765 0.000542604 15 8 0.002063593 -0.000533526 -0.000224319 16 6 -0.004490065 0.002898967 -0.000980033 17 6 0.004692690 -0.011967021 0.007674551 18 1 0.001232145 0.001476248 0.000550167 19 1 -0.002591395 0.001801483 0.001112047 20 6 0.002697361 -0.004299319 -0.003474595 21 8 -0.000305706 -0.001089312 0.000190318 22 6 0.000011804 0.008186780 -0.002938053 23 8 -0.000576540 0.000691183 0.000620610 ------------------------------------------------------------------- Cartesian Forces: Max 0.018228130 RMS 0.005037243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013183818 RMS 0.002139211 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03620 -0.00578 0.00330 0.00624 0.00720 Eigenvalues --- 0.01033 0.01142 0.01377 0.01878 0.02049 Eigenvalues --- 0.02323 0.02379 0.02495 0.03073 0.03213 Eigenvalues --- 0.03278 0.03486 0.03745 0.04024 0.04120 Eigenvalues --- 0.04257 0.04401 0.04495 0.04865 0.04924 Eigenvalues --- 0.05988 0.06239 0.06878 0.07080 0.07591 Eigenvalues --- 0.08160 0.09921 0.10262 0.11144 0.11332 Eigenvalues --- 0.13161 0.14090 0.16706 0.17573 0.19400 Eigenvalues --- 0.20595 0.21444 0.23287 0.23540 0.24502 Eigenvalues --- 0.24952 0.25687 0.27649 0.27976 0.28402 Eigenvalues --- 0.28923 0.29006 0.29274 0.29340 0.29520 Eigenvalues --- 0.29584 0.29661 0.29841 0.29913 0.31302 Eigenvalues --- 0.34472 0.75127 0.75960 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D67 1 0.61814 0.59043 -0.14108 0.12650 0.12166 D1 R19 D35 D69 D73 1 0.11578 -0.11072 0.09999 -0.09960 0.09960 RFO step: Lambda0=2.564960419D-05 Lambda=-6.41816895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08963804 RMS(Int)= 0.00313072 Iteration 2 RMS(Cart)= 0.00417292 RMS(Int)= 0.00078566 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00078565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67981 -0.01163 0.00000 -0.02556 -0.02496 2.65485 R2 2.66678 -0.00356 0.00000 -0.00955 -0.00854 2.65824 R3 2.05968 -0.00151 0.00000 -0.00311 -0.00311 2.05658 R4 2.86956 0.00148 0.00000 0.00146 0.00109 2.87065 R5 2.05221 0.00049 0.00000 0.00195 0.00195 2.05417 R6 4.08143 0.00279 0.00000 0.03684 0.03709 4.11852 R7 2.59295 0.01318 0.00000 0.02316 0.02351 2.61645 R8 2.85529 -0.00126 0.00000 0.00026 -0.00029 2.85501 R9 2.05686 -0.00011 0.00000 -0.00143 -0.00143 2.05544 R10 4.64291 -0.00043 0.00000 -0.05306 -0.05325 4.58967 R11 2.05952 -0.00151 0.00000 -0.00219 -0.00219 2.05733 R12 2.06594 0.00027 0.00000 0.00014 0.00014 2.06608 R13 2.07560 -0.00007 0.00000 -0.00078 -0.00078 2.07482 R14 2.91567 0.00059 0.00000 0.01778 0.01671 2.93238 R15 2.06192 0.00178 0.00000 0.00236 0.00236 2.06428 R16 2.07645 -0.00032 0.00000 -0.00052 -0.00052 2.07593 R17 2.67629 -0.00086 0.00000 -0.00660 -0.00673 2.66955 R18 2.64629 -0.00238 0.00000 -0.00949 -0.00936 2.63693 R19 2.63070 0.00156 0.00000 0.00708 0.00723 2.63793 R20 2.04060 -0.00041 0.00000 -0.00062 -0.00062 2.03999 R21 2.77017 0.00006 0.00000 0.00339 0.00317 2.77335 R22 2.04687 -0.00053 0.00000 -0.00163 -0.00163 2.04525 R23 2.81088 0.00307 0.00000 0.00242 0.00264 2.81352 R24 2.27181 -0.00105 0.00000 0.00050 0.00050 2.27231 R25 2.27088 -0.00101 0.00000 0.00060 0.00060 2.27148 A1 2.05338 0.00259 0.00000 0.00884 0.00773 2.06111 A2 2.04198 0.00592 0.00000 0.03890 0.03943 2.08141 A3 2.14495 -0.00788 0.00000 -0.04153 -0.04130 2.10365 A4 2.01149 0.00163 0.00000 0.02185 0.02122 2.03271 A5 2.09013 -0.00154 0.00000 -0.00087 -0.00039 2.08975 A6 1.69823 0.00174 0.00000 0.00718 0.00669 1.70492 A7 2.03271 -0.00002 0.00000 -0.00762 -0.00776 2.02495 A8 1.80689 -0.00154 0.00000 -0.02025 -0.02047 1.78642 A9 1.72278 -0.00041 0.00000 -0.01065 -0.01009 1.71269 A10 2.14949 -0.00344 0.00000 -0.02600 -0.02686 2.12263 A11 2.08365 0.00270 0.00000 0.00505 0.00574 2.08939 A12 1.55694 -0.00082 0.00000 0.03475 0.03439 1.59133 A13 2.00981 0.00089 0.00000 0.01523 0.01535 2.02516 A14 1.67697 -0.00004 0.00000 0.00560 0.00517 1.68214 A15 1.74989 0.00020 0.00000 -0.02539 -0.02441 1.72547 A16 2.06647 -0.00070 0.00000 0.00671 0.00528 2.07176 A17 2.12571 -0.00448 0.00000 -0.02832 -0.02801 2.09770 A18 2.05207 0.00550 0.00000 0.02858 0.02922 2.08129 A19 1.95148 0.00031 0.00000 -0.00580 -0.00425 1.94723 A20 1.84843 -0.00055 0.00000 -0.00574 -0.00516 1.84327 A21 1.94384 0.00075 0.00000 0.02115 0.01753 1.96138 A22 1.86147 0.00017 0.00000 -0.00627 -0.00686 1.85461 A23 1.95143 -0.00071 0.00000 -0.00039 0.00031 1.95174 A24 1.90169 0.00000 0.00000 -0.00462 -0.00325 1.89844 A25 1.95072 -0.00018 0.00000 0.01427 0.01095 1.96167 A26 1.92600 -0.00054 0.00000 0.00019 0.00083 1.92683 A27 1.89432 0.00028 0.00000 -0.01524 -0.01383 1.88050 A28 1.94859 0.00050 0.00000 0.00174 0.00257 1.95117 A29 1.91972 -0.00046 0.00000 -0.01063 -0.00950 1.91022 A30 1.81935 0.00044 0.00000 0.00836 0.00785 1.82720 A31 1.90728 -0.00195 0.00000 -0.00383 -0.00379 1.90350 A32 1.73085 0.00119 0.00000 0.05332 0.05115 1.78200 A33 1.59352 0.00034 0.00000 -0.01497 -0.01456 1.57896 A34 1.72054 -0.00124 0.00000 -0.01634 -0.01513 1.70541 A35 2.20731 -0.00034 0.00000 0.00619 0.00586 2.21317 A36 1.90071 -0.00086 0.00000 -0.00883 -0.00822 1.89250 A37 2.11539 0.00107 0.00000 -0.00516 -0.00560 2.10979 A38 1.96929 -0.00164 0.00000 -0.02854 -0.03134 1.93794 A39 1.52192 0.00113 0.00000 0.04626 0.04784 1.56976 A40 1.85962 0.00118 0.00000 -0.04907 -0.04902 1.81060 A41 2.19459 -0.00044 0.00000 -0.00741 -0.00744 2.18716 A42 1.86375 -0.00220 0.00000 -0.00141 -0.00223 1.86152 A43 2.00689 0.00263 0.00000 0.02951 0.03004 2.03693 A44 1.86628 0.00255 0.00000 0.00973 0.00933 1.87561 A45 2.11414 -0.00079 0.00000 -0.00195 -0.00177 2.11237 A46 2.30266 -0.00176 0.00000 -0.00785 -0.00765 2.29501 A47 1.87953 0.00249 0.00000 0.00550 0.00573 1.88527 A48 2.13139 -0.00131 0.00000 -0.00140 -0.00153 2.12985 A49 2.27216 -0.00118 0.00000 -0.00416 -0.00428 2.26789 D1 -0.69312 0.00080 0.00000 0.01508 0.01524 -0.67787 D2 3.02714 0.00064 0.00000 -0.00615 -0.00616 3.02098 D3 1.20463 0.00046 0.00000 0.00224 0.00174 1.20637 D4 2.74951 0.00008 0.00000 0.00142 0.00143 2.75094 D5 0.18658 -0.00008 0.00000 -0.01981 -0.01998 0.16661 D6 -1.63593 -0.00026 0.00000 -0.01142 -0.01208 -1.64800 D7 -0.01354 -0.00090 0.00000 0.00923 0.00929 -0.00426 D8 -2.85172 -0.00306 0.00000 -0.02237 -0.02133 -2.87305 D9 2.80796 0.00256 0.00000 0.03929 0.03835 2.84631 D10 -0.03022 0.00040 0.00000 0.00769 0.00774 -0.02248 D11 3.09694 0.00019 0.00000 -0.08952 -0.09006 3.00688 D12 -1.16536 0.00024 0.00000 -0.10329 -0.10330 -1.26866 D13 0.89962 0.00030 0.00000 -0.10096 -0.10092 0.79870 D14 -0.60369 -0.00020 0.00000 -0.06713 -0.06740 -0.67110 D15 1.41719 -0.00015 0.00000 -0.08090 -0.08064 1.33655 D16 -2.80102 -0.00009 0.00000 -0.07857 -0.07826 -2.87928 D17 1.26521 -0.00160 0.00000 -0.09491 -0.09417 1.17105 D18 -2.99709 -0.00156 0.00000 -0.10868 -0.10740 -3.10449 D19 -0.93212 -0.00149 0.00000 -0.10635 -0.10503 -1.03714 D20 -0.75876 -0.00164 0.00000 -0.10213 -0.10069 -0.85944 D21 1.47309 -0.00200 0.00000 -0.09507 -0.09433 1.37876 D22 -2.79851 0.00119 0.00000 -0.05428 -0.05439 -2.85290 D23 1.30490 0.00027 0.00000 -0.08197 -0.08156 1.22334 D24 -2.74644 -0.00010 0.00000 -0.07492 -0.07521 -2.82165 D25 -0.73486 0.00310 0.00000 -0.03412 -0.03526 -0.77012 D26 -2.88323 -0.00039 0.00000 -0.10047 -0.09951 -2.98274 D27 -0.65139 -0.00075 0.00000 -0.09342 -0.09315 -0.74454 D28 1.36019 0.00245 0.00000 -0.05263 -0.05321 1.30698 D29 0.50671 -0.00002 0.00000 0.04516 0.04464 0.55135 D30 -2.92545 0.00036 0.00000 0.06562 0.06501 -2.86044 D31 -2.95064 0.00076 0.00000 0.02620 0.02647 -2.92417 D32 -0.09961 0.00113 0.00000 0.04666 0.04684 -0.05277 D33 -1.18190 0.00079 0.00000 0.01731 0.01881 -1.16309 D34 1.66913 0.00116 0.00000 0.03777 0.03918 1.70831 D35 -0.24696 0.00103 0.00000 -0.12361 -0.12327 -0.37023 D36 -2.42641 0.00092 0.00000 -0.13644 -0.13539 -2.56180 D37 1.87323 0.00053 0.00000 -0.13808 -0.13753 1.73570 D38 -3.08498 -0.00005 0.00000 -0.10407 -0.10449 3.09372 D39 1.01876 -0.00016 0.00000 -0.11690 -0.11660 0.90215 D40 -0.96478 -0.00056 0.00000 -0.11854 -0.11875 -1.08353 D41 1.37684 -0.00047 0.00000 -0.08180 -0.08305 1.29379 D42 -0.80261 -0.00058 0.00000 -0.09463 -0.09517 -0.89778 D43 -2.78615 -0.00097 0.00000 -0.09627 -0.09732 -2.88347 D44 1.27466 -0.00367 0.00000 -0.10651 -0.10707 1.16759 D45 -0.94705 -0.00357 0.00000 -0.11762 -0.11788 -1.06493 D46 -3.07350 -0.00458 0.00000 -0.10754 -0.10800 3.10168 D47 -0.87683 -0.00010 0.00000 -0.08473 -0.08489 -0.96172 D48 -3.09854 -0.00001 0.00000 -0.09585 -0.09570 3.08894 D49 1.05820 -0.00102 0.00000 -0.08576 -0.08583 0.97237 D50 -2.91853 -0.00106 0.00000 -0.09661 -0.09694 -3.01547 D51 1.14294 -0.00096 0.00000 -0.10773 -0.10775 1.03519 D52 -0.98351 -0.00197 0.00000 -0.09764 -0.09787 -1.08138 D53 -0.42529 0.00125 0.00000 0.14691 0.14778 -0.27751 D54 1.74155 0.00078 0.00000 0.15917 0.15919 1.90074 D55 -2.53075 0.00133 0.00000 0.16396 0.16451 -2.36624 D56 -2.62265 0.00080 0.00000 0.13845 0.13938 -2.48327 D57 -0.45581 0.00033 0.00000 0.15072 0.15079 -0.30502 D58 1.55508 0.00088 0.00000 0.15551 0.15611 1.71119 D59 1.60740 0.00101 0.00000 0.14933 0.14966 1.75706 D60 -2.50894 0.00054 0.00000 0.16159 0.16107 -2.34787 D61 -0.49805 0.00109 0.00000 0.16638 0.16639 -0.33166 D62 -0.11560 0.00017 0.00000 0.01245 0.01302 -0.10259 D63 3.03979 -0.00003 0.00000 0.01720 0.01791 3.05770 D64 0.10426 -0.00044 0.00000 0.00306 0.00271 0.10697 D65 -3.05145 -0.00038 0.00000 -0.00104 -0.00168 -3.05313 D66 -0.26961 -0.00061 0.00000 0.10341 0.10352 -0.16609 D67 -2.08039 -0.00050 0.00000 0.06842 0.06897 -2.01142 D68 1.76770 -0.00144 0.00000 0.02715 0.02754 1.79524 D69 1.44968 0.00065 0.00000 0.12717 0.12672 1.57640 D70 -0.36110 0.00076 0.00000 0.09219 0.09217 -0.26893 D71 -2.79620 -0.00018 0.00000 0.05092 0.05074 -2.74546 D72 -2.05711 0.00049 0.00000 0.10266 0.10237 -1.95475 D73 2.41530 0.00059 0.00000 0.06767 0.06781 2.48311 D74 -0.01980 -0.00035 0.00000 0.02640 0.02639 0.00659 D75 -1.71194 -0.00041 0.00000 -0.07403 -0.07262 -1.78456 D76 1.41377 -0.00016 0.00000 -0.07941 -0.07812 1.33564 D77 0.08275 0.00019 0.00000 -0.02468 -0.02507 0.05768 D78 -3.07473 0.00044 0.00000 -0.03005 -0.03057 -3.10530 D79 2.88192 -0.00029 0.00000 -0.04480 -0.04482 2.83710 D80 -0.27556 -0.00003 0.00000 -0.05017 -0.05032 -0.32588 D81 2.05773 -0.00203 0.00000 -0.07869 -0.07982 1.97791 D82 -1.06822 -0.00210 0.00000 -0.07418 -0.07501 -1.14322 D83 -0.05108 0.00042 0.00000 -0.01864 -0.01854 -0.06961 D84 3.10616 0.00035 0.00000 -0.01413 -0.01372 3.09244 D85 -2.57232 0.00074 0.00000 -0.03955 -0.04003 -2.61236 D86 0.58492 0.00067 0.00000 -0.03504 -0.03521 0.54970 Item Value Threshold Converged? Maximum Force 0.013184 0.000015 NO RMS Force 0.002139 0.000010 NO Maximum Displacement 0.414721 0.000060 NO RMS Displacement 0.089320 0.000040 NO Predicted change in Energy=-5.415184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881833 1.212848 0.655852 2 6 0 0.452919 0.972794 0.289081 3 6 0 -0.518919 3.520451 0.099230 4 6 0 -1.371333 2.527464 0.551335 5 1 0 -1.411491 0.471371 1.250877 6 1 0 -2.297786 2.807914 1.049611 7 6 0 0.967335 1.726541 -0.925357 8 1 0 2.043497 1.587139 -1.058765 9 1 0 0.486362 1.254081 -1.791920 10 6 0 0.579387 3.228729 -0.896335 11 1 0 1.444925 3.867528 -0.706472 12 1 0 0.220889 3.533142 -1.889102 13 1 0 -0.805406 4.564727 0.201627 14 1 0 0.892585 -0.005742 0.464488 15 8 0 3.017341 3.591139 1.278969 16 6 0 0.858454 3.313485 2.088908 17 6 0 1.403696 2.037575 1.935950 18 1 0 0.018817 3.587853 2.709458 19 1 0 1.215650 1.194538 2.588097 20 6 0 1.880551 4.301617 1.724570 21 8 0 1.866267 5.503932 1.736206 22 6 0 2.806128 2.225497 1.472761 23 8 0 3.662970 1.410807 1.256110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404888 0.000000 3 C 2.401367 2.733325 0.000000 4 C 1.406680 2.411155 1.384568 0.000000 5 H 1.088293 2.156966 3.379329 2.172209 0.000000 6 H 2.168918 3.393000 2.138995 1.088691 2.507082 7 C 2.486669 1.519084 2.544964 2.879490 3.459807 8 H 3.411387 2.173488 3.412422 3.890719 4.303061 9 H 2.804504 2.100192 3.118248 3.250134 3.670572 10 C 2.933978 2.551559 1.510804 2.528404 4.022082 11 H 3.783788 3.217870 2.150884 3.362909 4.850177 12 H 3.616151 3.369526 2.121543 3.082579 4.679592 13 H 3.383379 3.806969 1.087691 2.143130 4.268938 14 H 2.161051 1.087017 3.815730 3.398529 2.480889 15 O 4.609566 3.796297 3.728527 4.573982 5.417407 16 C 3.081383 2.980381 2.428747 2.820267 3.732634 17 C 2.746355 2.179429 3.044488 3.139735 3.293569 18 H 3.266361 3.589596 2.665894 2.777487 3.726352 19 H 2.851901 2.432365 3.822703 3.552122 3.035292 20 C 4.279417 3.896129 3.001568 3.885723 5.072742 21 O 5.208898 4.962150 3.507564 4.554705 6.025439 22 C 3.910735 2.916840 3.823537 4.288518 4.573238 23 O 4.588543 3.381039 4.824641 5.204597 5.160690 6 7 8 9 10 6 H 0.000000 7 C 3.966218 0.000000 8 H 4.978180 1.093323 0.000000 9 H 4.270851 1.097946 1.753030 0.000000 10 C 3.498845 1.551747 2.205634 2.170244 0.000000 11 H 4.267844 2.204502 2.383815 2.987833 1.092368 12 H 3.937730 2.179403 2.792541 2.296527 1.098532 13 H 2.456149 3.531006 4.309392 4.074710 2.215414 14 H 4.293890 2.222175 2.486397 2.616018 3.523030 15 O 5.377417 3.540947 3.229457 4.614982 3.287387 16 C 3.361189 3.408231 3.780535 4.409130 2.999457 17 C 3.883296 2.911053 3.095247 3.918211 3.181222 18 H 2.954665 4.192380 4.722467 5.091904 3.666736 19 H 4.161028 3.562168 3.760195 4.440715 4.084609 20 C 4.488342 3.806192 3.891259 4.857668 3.116611 21 O 5.007920 4.707514 4.815033 5.693246 3.709836 22 C 5.154435 3.062856 2.719877 4.121056 3.402568 23 O 6.125778 3.482087 2.830624 4.405211 4.176882 11 12 13 14 15 11 H 0.000000 12 H 1.734557 0.000000 13 H 2.524820 2.547272 0.000000 14 H 4.083926 4.302820 4.882771 0.000000 15 O 2.547717 4.226131 4.089246 4.256233 0.000000 16 C 2.909478 4.034762 2.809958 3.695562 2.322474 17 C 3.214471 4.273965 3.778161 2.569353 2.334317 18 H 3.712221 4.603323 2.814754 4.326348 3.322266 19 H 4.248721 5.148196 4.597616 2.460641 3.271636 20 C 2.507623 4.050143 3.098862 4.595348 1.412667 21 O 2.970190 4.442313 3.221005 5.737755 2.278774 22 C 3.049295 4.437963 4.486753 3.107521 1.395401 23 O 3.847978 5.122947 5.570056 3.210656 2.274029 16 17 18 19 20 16 C 0.000000 17 C 1.395934 0.000000 18 H 1.079514 2.218010 0.000000 19 H 2.206063 1.082297 2.678636 0.000000 20 C 1.467593 2.323351 2.223852 3.292675 0.000000 21 O 2.436831 3.502785 2.834017 4.440709 1.202457 22 C 2.314474 1.488850 3.339841 2.199197 2.287001 23 O 3.489850 2.441176 4.486826 2.794698 3.428302 21 22 23 21 O 0.000000 22 C 3.420655 0.000000 23 O 4.495810 1.202013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362044 -0.385292 -0.849445 2 6 0 1.508519 -1.260939 -0.157747 3 6 0 1.333795 1.417490 0.358545 4 6 0 2.264624 0.990570 -0.573294 5 1 0 2.867820 -0.734444 -1.747591 6 1 0 2.714158 1.717478 -1.247663 7 6 0 1.254394 -0.943262 1.305851 8 1 0 0.479969 -1.588896 1.728673 9 1 0 2.185636 -1.196859 1.829264 10 6 0 0.943705 0.559079 1.539007 11 1 0 -0.105248 0.720947 1.797394 12 1 0 1.504415 0.917148 2.413172 13 1 0 1.099205 2.476446 0.440105 14 1 0 1.480670 -2.313160 -0.429152 15 8 0 -2.066376 -0.111886 0.400531 16 6 0 -0.497284 0.738738 -1.085496 17 6 0 -0.360100 -0.650376 -1.098697 18 1 0 -0.164792 1.428709 -1.846245 19 1 0 -0.115787 -1.246700 -1.968224 20 6 0 -1.600157 1.087541 -0.182259 21 8 0 -2.087683 2.147864 0.107458 22 6 0 -1.407322 -1.191305 -0.189084 23 8 0 -1.690860 -2.330245 0.070259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963876 0.8441406 0.6528197 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.9302125809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998633 0.037057 0.006078 0.036363 Ang= 5.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677123437 A.U. after 15 cycles NFock= 15 Conv=0.49D-09 -V/T= 2.0092 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 0.008351143 -0.001599879 0.001754320 2 6 -0.006953821 0.002943147 -0.002340888 3 6 0.001440286 0.003763397 -0.000691037 4 6 -0.000186724 -0.002990887 0.001893565 5 1 -0.001975509 0.001273535 -0.000855637 6 1 -0.000219612 -0.001587620 -0.001046772 7 6 -0.000743605 -0.000914354 -0.000481499 8 1 0.000350752 0.000734632 0.001280494 9 1 0.001197020 -0.000266853 -0.000556501 10 6 0.000142868 0.000335584 0.000364873 11 1 0.000703584 0.000623483 -0.000411131 12 1 -0.000878095 -0.000593257 0.000311976 13 1 -0.000287223 -0.000132397 0.000314756 14 1 -0.000728426 -0.000341955 0.000276876 15 8 0.000345184 -0.000075610 -0.000316345 16 6 -0.002459480 0.000808729 -0.002123201 17 6 0.001471203 -0.004883102 0.005096869 18 1 0.000830687 0.000914995 0.000421084 19 1 -0.001392348 0.000552074 -0.000177950 20 6 0.001679578 -0.001619293 -0.001476430 21 8 -0.000098514 -0.000772743 0.000306082 22 6 -0.000361566 0.003398495 -0.001935734 23 8 -0.000227382 0.000429879 0.000392231 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351143 RMS 0.002006591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005566293 RMS 0.000796934 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03559 0.00044 0.00187 0.00618 0.00709 Eigenvalues --- 0.00955 0.01132 0.01379 0.01932 0.02101 Eigenvalues --- 0.02274 0.02366 0.02549 0.03081 0.03178 Eigenvalues --- 0.03234 0.03518 0.03766 0.04032 0.04138 Eigenvalues --- 0.04276 0.04380 0.04570 0.04934 0.04962 Eigenvalues --- 0.06216 0.06292 0.06876 0.07083 0.07649 Eigenvalues --- 0.08284 0.09925 0.10268 0.11184 0.11439 Eigenvalues --- 0.13387 0.14169 0.16777 0.17836 0.19435 Eigenvalues --- 0.20630 0.21465 0.23362 0.23808 0.24557 Eigenvalues --- 0.24988 0.25743 0.27801 0.28023 0.28414 Eigenvalues --- 0.28952 0.29012 0.29288 0.29384 0.29526 Eigenvalues --- 0.29588 0.29664 0.29861 0.29926 0.31786 Eigenvalues --- 0.35198 0.75127 0.75974 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D1 1 0.61080 0.59917 -0.13851 0.12298 0.11777 D67 R19 D69 D35 D73 1 0.11157 -0.10832 -0.10343 0.10337 0.09988 RFO step: Lambda0=8.854709638D-08 Lambda=-2.84669773D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.04141517 RMS(Int)= 0.00145888 Iteration 2 RMS(Cart)= 0.00145100 RMS(Int)= 0.00065231 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00065231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65485 -0.00557 0.00000 -0.03818 -0.03802 2.61684 R2 2.65824 -0.00087 0.00000 -0.00171 -0.00164 2.65660 R3 2.05658 -0.00037 0.00000 0.00102 0.00102 2.05760 R4 2.87065 0.00000 0.00000 -0.01404 -0.01413 2.85652 R5 2.05417 0.00006 0.00000 0.00087 0.00087 2.05504 R6 4.11852 0.00058 0.00000 0.17246 0.17262 4.29114 R7 2.61645 0.00267 0.00000 0.00508 0.00499 2.62144 R8 2.85501 -0.00043 0.00000 0.01517 0.01490 2.86991 R9 2.05544 -0.00002 0.00000 0.00055 0.00055 2.05599 R10 4.58967 -0.00111 0.00000 -0.17980 -0.17971 4.40995 R11 2.05733 -0.00070 0.00000 -0.00213 -0.00213 2.05520 R12 2.06608 0.00010 0.00000 0.00132 0.00132 2.06740 R13 2.07482 0.00003 0.00000 0.00012 0.00012 2.07493 R14 2.93238 0.00014 0.00000 0.00847 0.00798 2.94036 R15 2.06428 0.00085 0.00000 0.00235 0.00235 2.06663 R16 2.07593 -0.00016 0.00000 -0.00112 -0.00112 2.07481 R17 2.66955 -0.00088 0.00000 -0.02517 -0.02596 2.64359 R18 2.63693 -0.00102 0.00000 0.00136 0.00121 2.63814 R19 2.63793 0.00032 0.00000 0.00507 0.00606 2.64400 R20 2.03999 -0.00017 0.00000 0.00055 0.00055 2.04054 R21 2.77335 0.00026 0.00000 0.01664 0.01622 2.78957 R22 2.04525 -0.00029 0.00000 -0.00570 -0.00570 2.03955 R23 2.81352 0.00105 0.00000 -0.01004 -0.00929 2.80423 R24 2.27231 -0.00077 0.00000 -0.00082 -0.00082 2.27149 R25 2.27148 -0.00052 0.00000 0.00120 0.00120 2.27268 A1 2.06111 0.00085 0.00000 0.00239 0.00196 2.06307 A2 2.08141 0.00199 0.00000 0.01708 0.01631 2.09772 A3 2.10365 -0.00255 0.00000 -0.00224 -0.00304 2.10062 A4 2.03271 0.00084 0.00000 0.04361 0.04233 2.07503 A5 2.08975 -0.00062 0.00000 -0.01782 -0.01935 2.07039 A6 1.70492 0.00018 0.00000 -0.03154 -0.03084 1.67408 A7 2.02495 -0.00006 0.00000 0.01792 0.01684 2.04179 A8 1.78642 -0.00041 0.00000 -0.04181 -0.04093 1.74549 A9 1.71269 -0.00009 0.00000 -0.00871 -0.00869 1.70400 A10 2.12263 -0.00105 0.00000 -0.02271 -0.02387 2.09876 A11 2.08939 0.00104 0.00000 0.01090 0.00974 2.09913 A12 1.59133 -0.00046 0.00000 0.03071 0.03109 1.62241 A13 2.02516 0.00008 0.00000 -0.01126 -0.01206 2.01310 A14 1.68214 0.00001 0.00000 0.02255 0.02293 1.70506 A15 1.72547 0.00023 0.00000 0.01767 0.01771 1.74319 A16 2.07176 -0.00006 0.00000 0.00352 0.00354 2.07530 A17 2.09770 -0.00126 0.00000 -0.00331 -0.00328 2.09443 A18 2.08129 0.00146 0.00000 0.00118 0.00118 2.08247 A19 1.94723 0.00002 0.00000 -0.01110 -0.01085 1.93638 A20 1.84327 -0.00002 0.00000 0.01631 0.01662 1.85990 A21 1.96138 0.00015 0.00000 -0.00392 -0.00500 1.95638 A22 1.85461 0.00005 0.00000 -0.00705 -0.00713 1.84748 A23 1.95174 -0.00029 0.00000 -0.00355 -0.00364 1.94810 A24 1.89844 0.00011 0.00000 0.01109 0.01162 1.91005 A25 1.96167 -0.00024 0.00000 0.01203 0.01121 1.97288 A26 1.92683 -0.00013 0.00000 0.00439 0.00473 1.93156 A27 1.88050 0.00017 0.00000 -0.01502 -0.01482 1.86567 A28 1.95117 0.00041 0.00000 -0.00557 -0.00574 1.94542 A29 1.91022 -0.00030 0.00000 0.00060 0.00126 1.91148 A30 1.82720 0.00011 0.00000 0.00232 0.00220 1.82940 A31 1.90350 -0.00083 0.00000 -0.00857 -0.00930 1.89419 A32 1.78200 0.00040 0.00000 0.04934 0.04944 1.83144 A33 1.57896 0.00027 0.00000 0.03412 0.03371 1.61268 A34 1.70541 -0.00046 0.00000 -0.01723 -0.01730 1.68811 A35 2.21317 -0.00014 0.00000 0.00297 0.00006 2.21322 A36 1.89250 -0.00028 0.00000 -0.01090 -0.01058 1.88191 A37 2.10979 0.00032 0.00000 -0.01997 -0.02030 2.08949 A38 1.93794 -0.00055 0.00000 -0.04797 -0.04883 1.88911 A39 1.56976 0.00039 0.00000 -0.00509 -0.00346 1.56631 A40 1.81060 -0.00002 0.00000 -0.04995 -0.05077 1.75982 A41 2.18716 -0.00002 0.00000 0.02682 0.02483 2.21199 A42 1.86152 -0.00105 0.00000 -0.00383 -0.00624 1.85528 A43 2.03693 0.00130 0.00000 0.04530 0.04363 2.08057 A44 1.87561 0.00099 0.00000 0.00833 0.00752 1.88313 A45 2.11237 -0.00026 0.00000 0.00783 0.00823 2.12060 A46 2.29501 -0.00073 0.00000 -0.01609 -0.01568 2.27933 A47 1.88527 0.00117 0.00000 0.01083 0.01180 1.89707 A48 2.12985 -0.00067 0.00000 -0.01098 -0.01148 2.11838 A49 2.26789 -0.00050 0.00000 0.00000 -0.00050 2.26738 D1 -0.67787 0.00051 0.00000 0.04936 0.04989 -0.62799 D2 3.02098 0.00023 0.00000 -0.03865 -0.03746 2.98352 D3 1.20637 0.00040 0.00000 -0.00370 -0.00388 1.20249 D4 2.75094 -0.00015 0.00000 -0.01540 -0.01544 2.73550 D5 0.16661 -0.00043 0.00000 -0.10341 -0.10278 0.06382 D6 -1.64800 -0.00026 0.00000 -0.06845 -0.06920 -1.71720 D7 -0.00426 -0.00045 0.00000 -0.04088 -0.04055 -0.04481 D8 -2.87305 -0.00125 0.00000 -0.04680 -0.04677 -2.91982 D9 2.84631 0.00101 0.00000 0.02804 0.02819 2.87450 D10 -0.02248 0.00020 0.00000 0.02213 0.02197 -0.00051 D11 3.00688 -0.00040 0.00000 -0.09651 -0.09723 2.90966 D12 -1.26866 -0.00035 0.00000 -0.10108 -0.10172 -1.37037 D13 0.79870 -0.00014 0.00000 -0.07968 -0.07994 0.71875 D14 -0.67110 -0.00032 0.00000 -0.02379 -0.02316 -0.69426 D15 1.33655 -0.00027 0.00000 -0.02836 -0.02765 1.30890 D16 -2.87928 -0.00007 0.00000 -0.00696 -0.00588 -2.88516 D17 1.17105 -0.00068 0.00000 -0.05121 -0.05089 1.12015 D18 -3.10449 -0.00063 0.00000 -0.05578 -0.05538 3.12331 D19 -1.03714 -0.00043 0.00000 -0.03438 -0.03361 -1.07075 D20 -0.85944 -0.00084 0.00000 -0.03125 -0.03059 -0.89003 D21 1.37876 -0.00083 0.00000 -0.01836 -0.01861 1.36015 D22 -2.85290 0.00062 0.00000 0.02091 0.01962 -2.83328 D23 1.22334 -0.00001 0.00000 -0.00692 -0.00561 1.21773 D24 -2.82165 0.00000 0.00000 0.00596 0.00637 -2.81528 D25 -0.77012 0.00146 0.00000 0.04524 0.04460 -0.72553 D26 -2.98274 -0.00022 0.00000 -0.00266 -0.00149 -2.98423 D27 -0.74454 -0.00021 0.00000 0.01023 0.01049 -0.73405 D28 1.30698 0.00125 0.00000 0.04950 0.04872 1.35570 D29 0.55135 -0.00021 0.00000 0.03659 0.03617 0.58752 D30 -2.86044 0.00015 0.00000 0.04173 0.04163 -2.81881 D31 -2.92417 0.00004 0.00000 -0.04657 -0.04737 -2.97154 D32 -0.05277 0.00041 0.00000 -0.04143 -0.04191 -0.09468 D33 -1.16309 0.00018 0.00000 -0.00671 -0.00657 -1.16965 D34 1.70831 0.00055 0.00000 -0.00157 -0.00111 1.70720 D35 -0.37023 0.00072 0.00000 -0.06150 -0.06170 -0.43193 D36 -2.56180 0.00046 0.00000 -0.06660 -0.06634 -2.62814 D37 1.73570 0.00031 0.00000 -0.06338 -0.06324 1.67246 D38 3.09372 0.00029 0.00000 0.01466 0.01381 3.10753 D39 0.90215 0.00003 0.00000 0.00956 0.00916 0.91132 D40 -1.08353 -0.00013 0.00000 0.01278 0.01227 -1.07126 D41 1.29379 0.00000 0.00000 -0.01474 -0.01542 1.27837 D42 -0.89778 -0.00025 0.00000 -0.01984 -0.02007 -0.91785 D43 -2.88347 -0.00041 0.00000 -0.01662 -0.01696 -2.90043 D44 1.16759 -0.00146 0.00000 -0.02691 -0.02675 1.14084 D45 -1.06493 -0.00146 0.00000 -0.04823 -0.04890 -1.11383 D46 3.10168 -0.00179 0.00000 -0.03199 -0.03199 3.06969 D47 -0.96172 -0.00034 0.00000 -0.01053 -0.01042 -0.97214 D48 3.08894 -0.00034 0.00000 -0.03185 -0.03257 3.05637 D49 0.97237 -0.00067 0.00000 -0.01561 -0.01566 0.95671 D50 -3.01547 -0.00047 0.00000 -0.00786 -0.00764 -3.02311 D51 1.03519 -0.00046 0.00000 -0.02919 -0.02979 1.00540 D52 -1.08138 -0.00079 0.00000 -0.01294 -0.01288 -1.09426 D53 -0.27751 0.00043 0.00000 0.09017 0.09008 -0.18743 D54 1.90074 0.00039 0.00000 0.10096 0.10059 2.00133 D55 -2.36624 0.00058 0.00000 0.10093 0.10070 -2.26553 D56 -2.48327 0.00052 0.00000 0.11110 0.11138 -2.37190 D57 -0.30502 0.00048 0.00000 0.12190 0.12188 -0.18313 D58 1.71119 0.00067 0.00000 0.12187 0.12200 1.83319 D59 1.75706 0.00057 0.00000 0.11493 0.11504 1.87210 D60 -2.34787 0.00053 0.00000 0.12573 0.12555 -2.22232 D61 -0.33166 0.00071 0.00000 0.12569 0.12567 -0.20599 D62 -0.10259 -0.00007 0.00000 -0.05507 -0.05501 -0.15760 D63 3.05770 -0.00005 0.00000 -0.05877 -0.05856 2.99914 D64 0.10697 -0.00015 0.00000 0.02013 0.02003 0.12700 D65 -3.05313 -0.00007 0.00000 0.01239 0.01251 -3.04062 D66 -0.16609 0.00004 0.00000 0.02295 0.02241 -0.14368 D67 -2.01142 -0.00002 0.00000 0.05434 0.05452 -1.95690 D68 1.79524 -0.00081 0.00000 -0.06092 -0.06083 1.73441 D69 1.57640 0.00066 0.00000 0.10752 0.10723 1.68362 D70 -0.26893 0.00060 0.00000 0.13891 0.13934 -0.12959 D71 -2.74546 -0.00019 0.00000 0.02365 0.02399 -2.72147 D72 -1.95475 0.00047 0.00000 0.02581 0.02561 -1.92913 D73 2.48311 0.00041 0.00000 0.05720 0.05772 2.54083 D74 0.00659 -0.00038 0.00000 -0.05806 -0.05763 -0.05104 D75 -1.78456 0.00012 0.00000 0.02766 0.02775 -1.75681 D76 1.33564 0.00011 0.00000 0.03229 0.03212 1.36777 D77 0.05768 0.00031 0.00000 0.07178 0.07199 0.12967 D78 -3.10530 0.00029 0.00000 0.07641 0.07636 -3.02894 D79 2.83710 0.00002 0.00000 0.00173 0.00240 2.83949 D80 -0.32588 0.00001 0.00000 0.00637 0.00677 -0.31911 D81 1.97791 -0.00077 0.00000 -0.05404 -0.05315 1.92476 D82 -1.14322 -0.00086 0.00000 -0.04534 -0.04463 -1.18785 D83 -0.06961 0.00031 0.00000 0.02489 0.02520 -0.04442 D84 3.09244 0.00022 0.00000 0.03359 0.03371 3.12615 D85 -2.61236 0.00007 0.00000 -0.07282 -0.07338 -2.68574 D86 0.54970 -0.00001 0.00000 -0.06412 -0.06487 0.48483 Item Value Threshold Converged? Maximum Force 0.005566 0.000015 NO RMS Force 0.000797 0.000010 NO Maximum Displacement 0.204759 0.000060 NO RMS Displacement 0.041430 0.000040 NO Predicted change in Energy=-1.937218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882083 1.201518 0.647805 2 6 0 0.421142 0.950500 0.252605 3 6 0 -0.488083 3.524583 0.163997 4 6 0 -1.355690 2.523129 0.574715 5 1 0 -1.444521 0.444750 1.192345 6 1 0 -2.288777 2.794225 1.063231 7 6 0 0.994542 1.728479 -0.909682 8 1 0 2.080380 1.606567 -0.964253 9 1 0 0.594715 1.267573 -1.822549 10 6 0 0.587685 3.229700 -0.866626 11 1 0 1.456734 3.875602 -0.713165 12 1 0 0.184573 3.528695 -1.843137 13 1 0 -0.777531 4.569905 0.248997 14 1 0 0.843376 -0.033163 0.444264 15 8 0 2.974617 3.585106 1.183631 16 6 0 0.841882 3.321153 2.070753 17 6 0 1.405110 2.043402 1.982861 18 1 0 0.036725 3.629959 2.720632 19 1 0 1.198817 1.201345 2.625693 20 6 0 1.872542 4.298022 1.667553 21 8 0 1.862905 5.499777 1.690846 22 6 0 2.777900 2.229070 1.450847 23 8 0 3.634043 1.415534 1.223819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384770 0.000000 3 C 2.405398 2.731381 0.000000 4 C 1.405810 2.394587 1.387207 0.000000 5 H 1.088833 2.149323 3.384915 2.170027 0.000000 6 H 2.165199 3.376403 2.141156 1.087563 2.499895 7 C 2.495030 1.511605 2.564557 2.891106 3.466338 8 H 3.396908 2.159685 3.398344 3.874931 4.292512 9 H 2.878879 2.106401 3.195765 3.335772 3.731635 10 C 2.926985 2.544634 1.518689 2.520598 4.015615 11 H 3.804344 3.249828 2.162161 3.376026 4.880471 12 H 3.571876 3.330944 2.116854 3.038023 4.623723 13 H 3.393525 3.812731 1.087981 2.151663 4.283887 14 H 2.131448 1.087478 3.809054 3.374543 2.454077 15 O 4.565384 3.785259 3.610209 4.500015 5.421318 16 C 3.080534 3.017064 2.333648 2.775661 3.777954 17 C 2.778919 2.270773 3.014356 3.136085 3.361695 18 H 3.322371 3.663118 2.612070 2.787266 3.830837 19 H 2.870921 2.509830 3.781933 3.532581 3.100671 20 C 4.268042 3.913379 2.903694 3.842658 5.106509 21 O 5.205567 4.984289 3.429257 4.523886 6.061425 22 C 3.885385 2.936807 3.741789 4.235640 4.591237 23 O 4.557739 3.388547 4.750078 5.152237 5.170611 6 7 8 9 10 6 H 0.000000 7 C 3.975976 0.000000 8 H 4.960924 1.094023 0.000000 9 H 4.355792 1.098008 1.748939 0.000000 10 C 3.491135 1.555972 2.207313 2.182609 0.000000 11 H 4.284136 2.205080 2.366538 2.962368 1.093612 12 H 3.886372 2.183612 2.839207 2.298111 1.097940 13 H 2.469794 3.543512 4.291970 4.132766 2.214628 14 H 4.264696 2.226972 2.490545 2.625298 3.525632 15 O 5.323843 3.427786 3.054125 4.480179 3.166592 16 C 3.330733 3.382736 3.699317 4.408637 2.949775 17 C 3.879981 2.938460 3.054881 3.967340 3.192970 18 H 2.975464 4.208589 4.674294 5.150992 3.651326 19 H 4.140274 3.580290 3.718746 4.489564 4.084605 20 C 4.465779 3.743737 3.770084 4.795547 3.035495 21 O 4.995036 4.662562 4.717408 5.644803 3.649671 22 C 5.112814 3.000509 2.589740 4.050419 3.342002 23 O 6.083287 3.408332 2.690357 4.305783 4.116000 11 12 13 14 15 11 H 0.000000 12 H 1.736541 0.000000 13 H 2.529773 2.527209 0.000000 14 H 4.122414 4.284047 4.884025 0.000000 15 O 2.446669 4.116898 3.990236 4.263885 0.000000 16 C 2.904420 3.974124 2.738736 3.727855 2.324912 17 C 3.260089 4.281829 3.762103 2.644795 2.340721 18 H 3.723940 4.567286 2.766856 4.387596 3.315961 19 H 4.285574 5.139620 4.571852 2.531596 3.303835 20 C 2.453396 3.970648 3.018130 4.616793 1.398928 21 O 2.929537 4.380753 3.148888 5.762537 2.271374 22 C 3.023160 4.389157 4.423239 3.142179 1.396043 23 O 3.813727 5.076467 5.510202 3.239483 2.267929 16 17 18 19 20 16 C 0.000000 17 C 1.399142 0.000000 18 H 1.079807 2.221249 0.000000 19 H 2.220123 1.079282 2.694000 0.000000 20 C 1.476178 2.324053 2.219348 3.310792 0.000000 21 O 2.435821 3.498769 2.809202 4.448761 1.202020 22 C 2.307617 1.483936 3.329998 2.220357 2.268743 23 O 3.484945 2.436905 4.481610 2.818059 3.407128 21 22 23 21 O 0.000000 22 C 3.404753 0.000000 23 O 4.476169 1.202648 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388058 -0.332258 -0.802336 2 6 0 1.583329 -1.228533 -0.119190 3 6 0 1.228562 1.441121 0.336363 4 6 0 2.221820 1.039752 -0.544933 5 1 0 2.974554 -0.664607 -1.657394 6 1 0 2.680602 1.775676 -1.201232 7 6 0 1.210809 -0.929337 1.314916 8 1 0 0.398745 -1.580327 1.652036 9 1 0 2.082611 -1.195853 1.926922 10 6 0 0.867585 0.573115 1.529123 11 1 0 -0.182854 0.708760 1.801455 12 1 0 1.432389 0.959667 2.387637 13 1 0 0.973903 2.494464 0.432906 14 1 0 1.598551 -2.274272 -0.417196 15 8 0 -2.007068 -0.158014 0.420464 16 6 0 -0.484270 0.744010 -1.087068 17 6 0 -0.349902 -0.646820 -1.158727 18 1 0 -0.207102 1.460697 -1.845699 19 1 0 -0.053549 -1.223154 -2.021782 20 6 0 -1.602620 1.043373 -0.171221 21 8 0 -2.131098 2.087621 0.102844 22 6 0 -1.351678 -1.210911 -0.220477 23 8 0 -1.607835 -2.357373 0.037149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015077 0.8608453 0.6643836 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5482070636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.002438 0.007021 -0.012889 Ang= -1.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677972656 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0091 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 -0.003937746 0.001586186 -0.000445833 2 6 0.002310232 -0.005564626 -0.000237450 3 6 0.002746634 -0.000517131 -0.004660903 4 6 -0.002523970 0.000515590 0.001991112 5 1 0.000006710 0.001661012 0.000446871 6 1 -0.000621451 -0.000934682 -0.000082824 7 6 0.000772520 0.001879796 0.000063325 8 1 -0.000459861 0.000491012 0.000328351 9 1 -0.000096099 -0.000181568 0.000073860 10 6 -0.000532009 0.001618274 -0.000249318 11 1 -0.000862803 -0.000235423 -0.001106195 12 1 -0.000709580 -0.000785580 0.000072681 13 1 -0.000388230 -0.000589891 0.001740434 14 1 0.001073811 -0.000030640 -0.001580941 15 8 0.001416277 -0.000203008 0.001907996 16 6 0.001348121 -0.001831622 0.000827457 17 6 0.001332455 0.006536507 -0.000214180 18 1 0.000368960 0.000200316 0.000418151 19 1 -0.000637148 -0.000438826 0.000095329 20 6 -0.002233162 0.000780617 0.000945282 21 8 -0.000205875 0.000325073 -0.000690408 22 6 0.001360295 -0.004234644 -0.000275303 23 8 0.000471921 -0.000046741 0.000632509 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536507 RMS 0.001709421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126995 RMS 0.000816830 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03575 -0.00200 0.00415 0.00617 0.00729 Eigenvalues --- 0.01031 0.01144 0.01372 0.02007 0.02175 Eigenvalues --- 0.02340 0.02376 0.02584 0.03095 0.03177 Eigenvalues --- 0.03286 0.03583 0.03847 0.04041 0.04165 Eigenvalues --- 0.04283 0.04376 0.04617 0.04938 0.05046 Eigenvalues --- 0.06217 0.06348 0.06879 0.07093 0.07697 Eigenvalues --- 0.08361 0.09910 0.10269 0.11188 0.11442 Eigenvalues --- 0.13648 0.14153 0.16796 0.17922 0.19454 Eigenvalues --- 0.20624 0.21448 0.23352 0.23949 0.24617 Eigenvalues --- 0.24982 0.25776 0.27859 0.28004 0.28419 Eigenvalues --- 0.28952 0.29017 0.29301 0.29421 0.29529 Eigenvalues --- 0.29593 0.29667 0.29863 0.29927 0.31818 Eigenvalues --- 0.35232 0.75125 0.75977 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D1 D4 1 0.63464 0.56774 -0.12971 0.12640 0.12308 D67 D13 D73 R19 D12 1 0.12226 -0.11142 0.10938 -0.10738 -0.09384 RFO step: Lambda0=1.797577900D-04 Lambda=-4.30658645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10433247 RMS(Int)= 0.00480539 Iteration 2 RMS(Cart)= 0.00616640 RMS(Int)= 0.00093545 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00093537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61684 0.00413 0.00000 0.03278 0.03329 2.65012 R2 2.65660 -0.00163 0.00000 -0.01001 -0.00848 2.64811 R3 2.05760 -0.00093 0.00000 -0.00773 -0.00773 2.04987 R4 2.85652 0.00128 0.00000 0.01627 0.01625 2.87277 R5 2.05504 0.00017 0.00000 -0.00047 -0.00047 2.05456 R6 4.29114 0.00273 0.00000 0.01777 0.01729 4.30843 R7 2.62144 0.00146 0.00000 -0.00287 -0.00191 2.61953 R8 2.86991 -0.00069 0.00000 -0.02468 -0.02516 2.84475 R9 2.05599 -0.00033 0.00000 -0.00073 -0.00073 2.05525 R10 4.40995 0.00271 0.00000 -0.15446 -0.15453 4.25542 R11 2.05520 0.00026 0.00000 0.00092 0.00092 2.05611 R12 2.06740 -0.00053 0.00000 -0.00081 -0.00081 2.06659 R13 2.07493 0.00005 0.00000 0.00001 0.00001 2.07494 R14 2.94036 0.00032 0.00000 0.01018 0.00953 2.94989 R15 2.06663 -0.00098 0.00000 -0.00386 -0.00386 2.06276 R16 2.07481 -0.00002 0.00000 -0.00044 -0.00044 2.07437 R17 2.64359 0.00174 0.00000 0.01738 0.01725 2.66084 R18 2.63814 0.00063 0.00000 0.01113 0.01082 2.64896 R19 2.64400 -0.00055 0.00000 -0.02073 -0.02132 2.62268 R20 2.04054 0.00003 0.00000 0.00182 0.00182 2.04236 R21 2.78957 -0.00072 0.00000 0.00498 0.00516 2.79473 R22 2.03955 0.00052 0.00000 0.00491 0.00491 2.04446 R23 2.80423 0.00036 0.00000 -0.00971 -0.00973 2.79450 R24 2.27149 0.00031 0.00000 -0.00177 -0.00177 2.26972 R25 2.27268 0.00025 0.00000 -0.00177 -0.00177 2.27090 A1 2.06307 0.00058 0.00000 0.01739 0.01559 2.07866 A2 2.09772 0.00072 0.00000 0.00993 0.01004 2.10776 A3 2.10062 -0.00139 0.00000 -0.03676 -0.03614 2.06447 A4 2.07503 -0.00129 0.00000 -0.00958 -0.01111 2.06393 A5 2.07039 0.00096 0.00000 0.04686 0.04773 2.11813 A6 1.67408 -0.00045 0.00000 -0.02246 -0.02343 1.65065 A7 2.04179 0.00026 0.00000 -0.03441 -0.03354 2.00825 A8 1.74549 0.00057 0.00000 -0.02591 -0.02671 1.71878 A9 1.70400 0.00006 0.00000 0.04428 0.04449 1.74849 A10 2.09876 0.00088 0.00000 0.01521 0.01240 2.11116 A11 2.09913 -0.00132 0.00000 -0.04259 -0.04172 2.05740 A12 1.62241 -0.00038 0.00000 0.02073 0.01988 1.64230 A13 2.01310 0.00038 0.00000 0.01759 0.01913 2.03223 A14 1.70506 0.00089 0.00000 0.04808 0.04755 1.75262 A15 1.74319 -0.00033 0.00000 -0.04508 -0.04524 1.69795 A16 2.07530 -0.00060 0.00000 -0.01929 -0.02056 2.05474 A17 2.09443 -0.00075 0.00000 -0.01506 -0.01519 2.07924 A18 2.08247 0.00142 0.00000 0.04513 0.04558 2.12805 A19 1.93638 0.00017 0.00000 -0.00623 -0.00495 1.93143 A20 1.85990 -0.00042 0.00000 -0.01679 -0.01565 1.84425 A21 1.95638 0.00033 0.00000 0.02734 0.02315 1.97952 A22 1.84748 0.00020 0.00000 -0.00464 -0.00538 1.84210 A23 1.94810 -0.00023 0.00000 -0.00491 -0.00347 1.94464 A24 1.91005 -0.00008 0.00000 0.00288 0.00395 1.91401 A25 1.97288 -0.00014 0.00000 -0.01392 -0.01865 1.95423 A26 1.93156 0.00041 0.00000 0.00819 0.00981 1.94138 A27 1.86567 -0.00019 0.00000 -0.00245 -0.00127 1.86441 A28 1.94542 -0.00034 0.00000 0.00898 0.01090 1.95632 A29 1.91148 0.00028 0.00000 -0.00671 -0.00595 1.90554 A30 1.82940 0.00000 0.00000 0.00672 0.00602 1.83542 A31 1.89419 0.00050 0.00000 0.00975 0.00931 1.90351 A32 1.83144 0.00039 0.00000 0.04047 0.03857 1.87001 A33 1.61268 -0.00077 0.00000 -0.00701 -0.00628 1.60640 A34 1.68811 0.00088 0.00000 0.04221 0.04361 1.73172 A35 2.21322 0.00036 0.00000 -0.00552 -0.00606 2.20717 A36 1.88191 -0.00020 0.00000 -0.01125 -0.01285 1.86906 A37 2.08949 -0.00035 0.00000 -0.01712 -0.01787 2.07162 A38 1.88911 -0.00043 0.00000 -0.01557 -0.01778 1.87133 A39 1.56631 -0.00026 0.00000 0.00409 0.00542 1.57173 A40 1.75982 0.00079 0.00000 0.00388 0.00460 1.76443 A41 2.21199 -0.00020 0.00000 -0.00863 -0.00884 2.20315 A42 1.85528 0.00145 0.00000 0.03528 0.03607 1.89134 A43 2.08057 -0.00135 0.00000 -0.02446 -0.02496 2.05561 A44 1.88313 -0.00020 0.00000 -0.00126 -0.00137 1.88176 A45 2.12060 0.00002 0.00000 -0.00106 -0.00104 2.11957 A46 2.27933 0.00019 0.00000 0.00225 0.00231 2.28164 A47 1.89707 -0.00143 0.00000 -0.02509 -0.02561 1.87145 A48 2.11838 0.00065 0.00000 0.01054 0.01059 2.12897 A49 2.26738 0.00079 0.00000 0.01533 0.01538 2.28276 D1 -0.62799 -0.00008 0.00000 -0.00234 -0.00210 -0.63009 D2 2.98352 0.00002 0.00000 0.00027 -0.00017 2.98334 D3 1.20249 -0.00001 0.00000 -0.04853 -0.04926 1.15323 D4 2.73550 0.00051 0.00000 0.04980 0.05089 2.78640 D5 0.06382 0.00061 0.00000 0.05240 0.05282 0.11665 D6 -1.71720 0.00058 0.00000 0.00361 0.00373 -1.71347 D7 -0.04481 0.00064 0.00000 0.06645 0.06652 0.02171 D8 -2.91982 0.00014 0.00000 0.01413 0.01512 -2.90470 D9 2.87450 0.00033 0.00000 0.02039 0.02073 2.89523 D10 -0.00051 -0.00016 0.00000 -0.03192 -0.03067 -0.03118 D11 2.90966 -0.00041 0.00000 -0.11797 -0.11893 2.79073 D12 -1.37037 -0.00032 0.00000 -0.13599 -0.13623 -1.50660 D13 0.71875 -0.00049 0.00000 -0.12747 -0.12824 0.59051 D14 -0.69426 -0.00031 0.00000 -0.09905 -0.09941 -0.79367 D15 1.30890 -0.00022 0.00000 -0.11707 -0.11671 1.19218 D16 -2.88516 -0.00039 0.00000 -0.10854 -0.10873 -2.99389 D17 1.12015 0.00017 0.00000 -0.07286 -0.07275 1.04741 D18 3.12331 0.00026 0.00000 -0.09088 -0.09005 3.03326 D19 -1.07075 0.00009 0.00000 -0.08236 -0.08206 -1.15281 D20 -0.89003 0.00064 0.00000 -0.07694 -0.07616 -0.96619 D21 1.36015 0.00020 0.00000 -0.08864 -0.08799 1.27216 D22 -2.83328 -0.00116 0.00000 -0.11237 -0.11186 -2.94515 D23 1.21773 -0.00070 0.00000 -0.09875 -0.09865 1.11908 D24 -2.81528 -0.00114 0.00000 -0.11045 -0.11048 -2.92576 D25 -0.72553 -0.00249 0.00000 -0.13419 -0.13436 -0.85988 D26 -2.98423 -0.00026 0.00000 -0.12902 -0.12890 -3.11313 D27 -0.73405 -0.00070 0.00000 -0.14072 -0.14073 -0.87478 D28 1.35570 -0.00206 0.00000 -0.16445 -0.16461 1.19109 D29 0.58752 0.00044 0.00000 0.02910 0.02912 0.61664 D30 -2.81881 0.00059 0.00000 0.07181 0.07228 -2.74653 D31 -2.97154 0.00035 0.00000 0.00625 0.00665 -2.96489 D32 -0.09468 0.00051 0.00000 0.04896 0.04981 -0.04487 D33 -1.16965 -0.00052 0.00000 -0.04207 -0.04170 -1.21136 D34 1.70720 -0.00037 0.00000 0.00063 0.00146 1.70866 D35 -0.43193 -0.00101 0.00000 -0.15835 -0.15787 -0.58980 D36 -2.62814 -0.00077 0.00000 -0.16610 -0.16568 -2.79383 D37 1.67246 -0.00087 0.00000 -0.17675 -0.17702 1.49544 D38 3.10753 -0.00053 0.00000 -0.12275 -0.12183 2.98570 D39 0.91132 -0.00029 0.00000 -0.13050 -0.12965 0.78167 D40 -1.07126 -0.00039 0.00000 -0.14115 -0.14098 -1.21225 D41 1.27837 -0.00072 0.00000 -0.10139 -0.10111 1.17726 D42 -0.91785 -0.00048 0.00000 -0.10914 -0.10892 -1.02677 D43 -2.90043 -0.00058 0.00000 -0.11979 -0.12026 -3.02069 D44 1.14084 0.00107 0.00000 -0.06597 -0.06668 1.07416 D45 -1.11383 0.00086 0.00000 -0.06839 -0.06860 -1.18243 D46 3.06969 0.00124 0.00000 -0.05487 -0.05472 3.01497 D47 -0.97214 0.00012 0.00000 -0.09220 -0.09206 -1.06420 D48 3.05637 -0.00009 0.00000 -0.09462 -0.09398 2.96239 D49 0.95671 0.00029 0.00000 -0.08110 -0.08010 0.87661 D50 -3.02311 -0.00043 0.00000 -0.11242 -0.11241 -3.13552 D51 1.00540 -0.00064 0.00000 -0.11485 -0.11433 0.89107 D52 -1.09426 -0.00026 0.00000 -0.10133 -0.10045 -1.19471 D53 -0.18743 0.00028 0.00000 0.17835 0.17821 -0.00922 D54 2.00133 0.00044 0.00000 0.18560 0.18533 2.18665 D55 -2.26553 0.00042 0.00000 0.19497 0.19541 -2.07012 D56 -2.37190 -0.00003 0.00000 0.16935 0.16948 -2.20241 D57 -0.18313 0.00014 0.00000 0.17660 0.17660 -0.00654 D58 1.83319 0.00011 0.00000 0.18597 0.18668 2.01987 D59 1.87210 -0.00009 0.00000 0.17619 0.17571 2.04781 D60 -2.22232 0.00008 0.00000 0.18344 0.18282 -2.03950 D61 -0.20599 0.00005 0.00000 0.19281 0.19290 -0.01309 D62 -0.15760 0.00067 0.00000 0.04229 0.04306 -0.11454 D63 2.99914 0.00014 0.00000 0.04682 0.04819 3.04733 D64 0.12700 -0.00062 0.00000 -0.01107 -0.01196 0.11504 D65 -3.04062 0.00007 0.00000 0.01757 0.01641 -3.02421 D66 -0.14368 -0.00006 0.00000 0.09780 0.09899 -0.04470 D67 -1.95690 0.00077 0.00000 0.11003 0.11108 -1.84582 D68 1.73441 0.00129 0.00000 0.11126 0.11231 1.84672 D69 1.68362 -0.00058 0.00000 0.11998 0.12029 1.80391 D70 -0.12959 0.00025 0.00000 0.13220 0.13238 0.00279 D71 -2.72147 0.00077 0.00000 0.13343 0.13361 -2.58786 D72 -1.92913 -0.00112 0.00000 0.03934 0.03998 -1.88916 D73 2.54083 -0.00029 0.00000 0.05157 0.05207 2.59291 D74 -0.05104 0.00023 0.00000 0.05280 0.05330 0.00226 D75 -1.75681 -0.00136 0.00000 -0.11874 -0.11682 -1.87363 D76 1.36777 -0.00076 0.00000 -0.12388 -0.12264 1.24513 D77 0.12967 -0.00065 0.00000 -0.06191 -0.06174 0.06792 D78 -3.02894 -0.00005 0.00000 -0.06704 -0.06756 -3.09650 D79 2.83949 -0.00092 0.00000 -0.13224 -0.13107 2.70842 D80 -0.31911 -0.00032 0.00000 -0.13738 -0.13689 -0.45600 D81 1.92476 0.00052 0.00000 -0.03120 -0.03273 1.89203 D82 -1.18785 -0.00024 0.00000 -0.06290 -0.06433 -1.25219 D83 -0.04442 0.00019 0.00000 -0.02739 -0.02734 -0.07176 D84 3.12615 -0.00056 0.00000 -0.05908 -0.05895 3.06721 D85 -2.68574 0.00033 0.00000 -0.03024 -0.03007 -2.71581 D86 0.48483 -0.00043 0.00000 -0.06194 -0.06168 0.42316 Item Value Threshold Converged? Maximum Force 0.004127 0.000015 NO RMS Force 0.000817 0.000010 NO Maximum Displacement 0.496907 0.000060 NO RMS Displacement 0.104158 0.000040 NO Predicted change in Energy=-4.262309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873149 1.196817 0.616240 2 6 0 0.449583 0.957277 0.216634 3 6 0 -0.495452 3.516769 0.206374 4 6 0 -1.354983 2.512672 0.624139 5 1 0 -1.437220 0.439653 1.150278 6 1 0 -2.289521 2.731475 1.136596 7 6 0 1.029815 1.810536 -0.899744 8 1 0 2.122859 1.784083 -0.877344 9 1 0 0.742485 1.311228 -1.834499 10 6 0 0.494984 3.277071 -0.901661 11 1 0 1.304188 4.009143 -0.873787 12 1 0 -0.032048 3.467488 -1.845557 13 1 0 -0.801356 4.547903 0.367753 14 1 0 0.907392 -0.021933 0.333351 15 8 0 3.053070 3.466872 1.243649 16 6 0 0.850622 3.333827 2.002356 17 6 0 1.376102 2.049346 1.990614 18 1 0 0.082421 3.707479 2.664413 19 1 0 1.089394 1.235188 2.642850 20 6 0 1.932747 4.249939 1.581745 21 8 0 1.952973 5.446992 1.485552 22 6 0 2.791131 2.128646 1.568457 23 8 0 3.634968 1.276956 1.486771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402386 0.000000 3 C 2.385964 2.728405 0.000000 4 C 1.401321 2.416976 1.386194 0.000000 5 H 1.084744 2.167868 3.353584 2.140326 0.000000 6 H 2.152221 3.390693 2.168106 1.088047 2.445210 7 C 2.509209 1.520203 2.541883 2.915901 3.488290 8 H 3.398785 2.163388 3.321475 3.857548 4.311949 9 H 2.937598 2.101955 3.249932 3.447860 3.797321 10 C 2.916036 2.575672 1.505377 2.516893 3.999351 11 H 3.856184 3.351604 2.155895 3.399176 4.934918 12 H 3.453091 3.284167 2.104185 2.959938 4.485233 13 H 3.361053 3.805296 1.087593 2.124712 4.230176 14 H 2.176167 1.087228 3.808740 3.409857 2.525398 15 O 4.578427 3.759118 3.697355 4.552497 5.416223 16 C 3.075633 2.999604 2.251873 2.727356 3.786357 17 C 2.770350 2.279925 2.973139 3.088810 3.348440 18 H 3.378099 3.700005 2.532245 2.767022 3.909041 19 H 2.821382 2.524504 3.695100 3.417914 3.040464 20 C 4.257559 3.860690 2.885365 3.839827 5.105009 21 O 5.177515 4.901823 3.369991 4.504979 6.056340 22 C 3.898971 2.946587 3.818872 4.269599 4.572365 23 O 4.592098 3.444142 4.869963 5.212556 5.151833 6 7 8 9 10 6 H 0.000000 7 C 4.001600 0.000000 8 H 4.941923 1.093593 0.000000 9 H 4.476334 1.098013 1.745041 0.000000 10 C 3.493656 1.561016 2.208977 2.189972 0.000000 11 H 4.311475 2.215813 2.370891 2.918427 1.091567 12 H 3.811973 2.183484 2.900846 2.291174 1.097707 13 H 2.470863 3.528869 4.211888 4.208256 2.215158 14 H 4.294963 2.212115 2.490951 2.550311 3.546655 15 O 5.394029 3.380997 2.862811 4.411417 3.343978 16 C 3.312532 3.282485 3.508984 4.338669 2.926263 17 C 3.825106 2.920807 2.975432 3.946869 3.263270 18 H 2.985451 4.147187 4.517397 5.139835 3.615570 19 H 3.990582 3.589505 3.709596 4.491412 4.133542 20 C 4.509039 3.594963 3.487651 4.660844 3.030007 21 O 5.049213 4.445860 4.362229 5.439904 3.540209 22 C 5.134485 3.048843 2.558760 4.055272 3.562675 23 O 6.110467 3.573091 2.851787 4.404368 4.423185 11 12 13 14 15 11 H 0.000000 12 H 1.738750 0.000000 13 H 2.502999 2.580286 0.000000 14 H 4.226606 4.219744 4.878976 0.000000 15 O 2.799318 4.365908 4.097856 4.195752 0.000000 16 C 2.988975 3.950115 2.622010 3.748323 2.333263 17 C 3.471422 4.325531 3.690229 2.693772 2.319388 18 H 3.755340 4.517801 2.600389 4.474700 3.301699 19 H 4.484161 5.136788 4.441293 2.635766 3.285454 20 C 2.546117 4.027288 3.006306 4.567136 1.408058 21 O 2.838101 4.353738 3.105505 5.685943 2.278071 22 C 3.422254 4.627994 4.494492 3.114314 1.401771 23 O 4.297629 5.417549 5.624257 3.233753 2.278913 16 17 18 19 20 16 C 0.000000 17 C 1.387861 0.000000 18 H 1.080772 2.208397 0.000000 19 H 2.207155 1.081882 2.669584 0.000000 20 C 1.478908 2.306434 2.211365 3.305437 0.000000 21 O 2.438797 3.483083 2.813287 4.452460 1.201082 22 C 2.325146 1.478788 3.321286 2.201931 2.288424 23 O 3.499875 2.439860 4.462608 2.796107 3.427128 21 22 23 21 O 0.000000 22 C 3.423566 0.000000 23 O 4.496477 1.201710 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336506 -0.670995 -0.724512 2 6 0 1.427358 -1.382173 0.071958 3 6 0 1.386791 1.345375 0.127025 4 6 0 2.307199 0.729910 -0.706992 5 1 0 2.875134 -1.163870 -1.526774 6 1 0 2.845770 1.280625 -1.475433 7 6 0 1.062967 -0.811222 1.432932 8 1 0 0.120615 -1.236068 1.789898 9 1 0 1.832328 -1.179216 2.124523 10 6 0 1.032484 0.749204 1.463142 11 1 0 0.078139 1.134149 1.827231 12 1 0 1.780421 1.110681 2.180697 13 1 0 1.243261 2.418341 0.022142 14 1 0 1.317158 -2.459894 -0.019900 15 8 0 -2.049737 0.008574 0.398452 16 6 0 -0.392645 0.698713 -1.092141 17 6 0 -0.410065 -0.689026 -1.086265 18 1 0 -0.106175 1.333956 -1.918258 19 1 0 -0.136267 -1.335444 -1.909458 20 6 0 -1.474416 1.150740 -0.190691 21 8 0 -1.857450 2.256209 0.081009 22 6 0 -1.497357 -1.137569 -0.189929 23 8 0 -1.908227 -2.239908 0.055310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959479 0.8577613 0.6595791 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3962989110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997817 0.042201 -0.001673 0.050761 Ang= 7.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678119094 A.U. after 16 cycles NFock= 16 Conv=0.47D-09 -V/T= 2.0091 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 0.004620144 -0.003390821 0.000299540 2 6 -0.005100634 0.009621474 -0.000281651 3 6 -0.002751082 0.012941382 0.006768416 4 6 -0.000210631 -0.010956071 -0.004886698 5 1 0.000201579 -0.003502994 0.000097932 6 1 0.001565735 0.002203093 0.000157941 7 6 0.000727454 -0.001483968 -0.000281723 8 1 0.000139242 -0.000369236 0.000002856 9 1 0.000276291 0.001283826 -0.000836752 10 6 0.000050347 -0.006299056 -0.001967649 11 1 0.001181142 0.000384795 0.001086492 12 1 -0.000540827 -0.000124965 -0.000005522 13 1 0.001159896 0.001335785 -0.001764759 14 1 -0.001990130 -0.000384392 0.002205409 15 8 -0.000049552 0.001775688 -0.001274260 16 6 -0.002051943 0.010473768 -0.001305204 17 6 0.001434006 -0.017998405 0.002778904 18 1 0.000172453 -0.000482897 -0.000105344 19 1 -0.000538489 0.001153921 0.000032576 20 6 0.004101519 -0.002756231 -0.000929034 21 8 0.000169887 0.000299482 0.000074717 22 6 -0.002102448 0.005867470 0.001278323 23 8 -0.000463957 0.000408353 -0.001144510 ------------------------------------------------------------------- Cartesian Forces: Max 0.017998405 RMS 0.004041191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007791677 RMS 0.001542688 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03626 -0.00031 0.00207 0.00434 0.00632 Eigenvalues --- 0.00950 0.01105 0.01403 0.01894 0.02201 Eigenvalues --- 0.02256 0.02460 0.02597 0.03125 0.03161 Eigenvalues --- 0.03305 0.03634 0.03985 0.04047 0.04182 Eigenvalues --- 0.04313 0.04459 0.04668 0.04954 0.06004 Eigenvalues --- 0.06215 0.06831 0.06915 0.07158 0.07870 Eigenvalues --- 0.09318 0.10035 0.10298 0.11224 0.11503 Eigenvalues --- 0.13541 0.14396 0.17050 0.18012 0.19533 Eigenvalues --- 0.20648 0.21505 0.23488 0.24053 0.24717 Eigenvalues --- 0.24995 0.26017 0.27892 0.28051 0.28426 Eigenvalues --- 0.28955 0.29031 0.29303 0.29442 0.29534 Eigenvalues --- 0.29641 0.29683 0.29884 0.29961 0.32315 Eigenvalues --- 0.35440 0.75128 0.75981 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D1 D4 1 0.63555 0.57362 -0.12562 0.12260 0.12033 D67 R19 D73 D13 D69 1 0.11070 -0.10867 0.10688 -0.10192 -0.09827 RFO step: Lambda0=5.157967314D-05 Lambda=-3.04526822D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04026656 RMS(Int)= 0.00135593 Iteration 2 RMS(Cart)= 0.00134084 RMS(Int)= 0.00045395 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00045395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65012 -0.00579 0.00000 -0.03204 -0.03207 2.61805 R2 2.64811 0.00189 0.00000 0.00222 0.00251 2.65062 R3 2.04987 0.00239 0.00000 0.00477 0.00477 2.05464 R4 2.87277 -0.00023 0.00000 -0.00934 -0.00947 2.86330 R5 2.05456 -0.00025 0.00000 0.00165 0.00165 2.05621 R6 4.30843 -0.00070 0.00000 0.16617 0.16625 4.47469 R7 2.61953 0.00609 0.00000 0.03351 0.03382 2.65335 R8 2.84475 0.00178 0.00000 0.01338 0.01332 2.85808 R9 2.05525 0.00068 0.00000 0.00016 0.00016 2.05541 R10 4.25542 -0.00049 0.00000 -0.17740 -0.17752 4.07791 R11 2.05611 -0.00083 0.00000 -0.00165 -0.00165 2.05446 R12 2.06659 0.00015 0.00000 0.00081 0.00081 2.06740 R13 2.07494 0.00006 0.00000 0.00149 0.00149 2.07644 R14 2.94989 -0.00189 0.00000 -0.01088 -0.01112 2.93877 R15 2.06276 0.00116 0.00000 0.00168 0.00168 2.06444 R16 2.07437 0.00024 0.00000 -0.00057 -0.00057 2.07380 R17 2.66084 -0.00238 0.00000 -0.02608 -0.02602 2.63483 R18 2.64896 0.00051 0.00000 0.01136 0.01128 2.66024 R19 2.62268 0.00779 0.00000 0.03123 0.03119 2.65387 R20 2.04236 -0.00035 0.00000 0.00057 0.00057 2.04294 R21 2.79473 0.00174 0.00000 0.01929 0.01945 2.81418 R22 2.04446 -0.00071 0.00000 -0.00265 -0.00265 2.04181 R23 2.79450 -0.00020 0.00000 -0.01373 -0.01388 2.78062 R24 2.26972 0.00030 0.00000 0.00174 0.00174 2.27146 R25 2.27090 -0.00054 0.00000 0.00009 0.00009 2.27099 A1 2.07866 -0.00097 0.00000 -0.00713 -0.00739 2.07127 A2 2.10776 -0.00175 0.00000 -0.03612 -0.03627 2.07148 A3 2.06447 0.00284 0.00000 0.03343 0.03300 2.09747 A4 2.06393 0.00200 0.00000 0.03376 0.03324 2.09716 A5 2.11813 -0.00244 0.00000 -0.00860 -0.00857 2.10956 A6 1.65065 0.00164 0.00000 -0.01099 -0.01066 1.63999 A7 2.00825 0.00012 0.00000 -0.01062 -0.01073 1.99751 A8 1.71878 -0.00007 0.00000 -0.04246 -0.04175 1.67703 A9 1.74849 -0.00087 0.00000 0.02130 0.02108 1.76956 A10 2.11116 -0.00428 0.00000 -0.03037 -0.03125 2.07991 A11 2.05740 0.00372 0.00000 0.01742 0.01639 2.07380 A12 1.64230 0.00064 0.00000 0.03925 0.03964 1.68194 A13 2.03223 0.00044 0.00000 -0.01385 -0.01440 2.01783 A14 1.75262 -0.00037 0.00000 0.02130 0.02178 1.77439 A15 1.69795 0.00015 0.00000 0.00242 0.00241 1.70036 A16 2.05474 0.00128 0.00000 0.00342 0.00353 2.05827 A17 2.07924 0.00178 0.00000 0.04934 0.04857 2.12781 A18 2.12805 -0.00324 0.00000 -0.06092 -0.06107 2.06698 A19 1.93143 0.00014 0.00000 -0.00255 -0.00246 1.92897 A20 1.84425 0.00069 0.00000 0.00725 0.00725 1.85150 A21 1.97952 -0.00012 0.00000 -0.00785 -0.00798 1.97155 A22 1.84210 -0.00011 0.00000 -0.00325 -0.00326 1.83884 A23 1.94464 0.00010 0.00000 0.01077 0.01074 1.95538 A24 1.91401 -0.00068 0.00000 -0.00439 -0.00426 1.90974 A25 1.95423 0.00162 0.00000 0.00900 0.00893 1.96315 A26 1.94138 -0.00135 0.00000 -0.00556 -0.00555 1.93582 A27 1.86441 0.00001 0.00000 -0.00494 -0.00490 1.85950 A28 1.95632 -0.00026 0.00000 -0.00109 -0.00112 1.95520 A29 1.90554 -0.00073 0.00000 -0.00159 -0.00148 1.90406 A30 1.83542 0.00066 0.00000 0.00363 0.00360 1.83902 A31 1.90351 -0.00018 0.00000 0.00210 0.00160 1.90511 A32 1.87001 -0.00106 0.00000 0.03263 0.03232 1.90233 A33 1.60640 0.00049 0.00000 0.04414 0.04486 1.65126 A34 1.73172 0.00063 0.00000 -0.00583 -0.00507 1.72665 A35 2.20717 -0.00042 0.00000 -0.03277 -0.03418 2.17298 A36 1.86906 -0.00026 0.00000 -0.01296 -0.01350 1.85556 A37 2.07162 0.00071 0.00000 0.00537 0.00403 2.07565 A38 1.87133 -0.00010 0.00000 -0.04202 -0.04219 1.82914 A39 1.57173 0.00006 0.00000 -0.01635 -0.01644 1.55529 A40 1.76443 0.00098 0.00000 0.02870 0.02857 1.79299 A41 2.20315 0.00088 0.00000 0.00678 0.00570 2.20885 A42 1.89134 -0.00352 0.00000 -0.00262 -0.00231 1.88904 A43 2.05561 0.00238 0.00000 0.01507 0.01520 2.07081 A44 1.88176 0.00096 0.00000 0.01124 0.01097 1.89273 A45 2.11957 -0.00063 0.00000 0.00201 0.00187 2.12143 A46 2.28164 -0.00034 0.00000 -0.01395 -0.01409 2.26755 A47 1.87145 0.00297 0.00000 0.00916 0.00857 1.88002 A48 2.12897 -0.00187 0.00000 -0.01427 -0.01399 2.11498 A49 2.28276 -0.00110 0.00000 0.00508 0.00535 2.28811 D1 -0.63009 -0.00035 0.00000 0.03343 0.03380 -0.59629 D2 2.98334 0.00033 0.00000 0.00116 0.00138 2.98472 D3 1.15323 0.00090 0.00000 -0.01505 -0.01480 1.13843 D4 2.78640 -0.00134 0.00000 0.06901 0.06882 2.85522 D5 0.11665 -0.00066 0.00000 0.03674 0.03640 0.15305 D6 -1.71347 -0.00009 0.00000 0.02052 0.02023 -1.69324 D7 0.02171 -0.00131 0.00000 -0.03985 -0.03988 -0.01817 D8 -2.90470 -0.00001 0.00000 0.00892 0.01042 -2.89428 D9 2.89523 -0.00105 0.00000 -0.08535 -0.08647 2.80876 D10 -0.03118 0.00025 0.00000 -0.03657 -0.03617 -0.06735 D11 2.79073 0.00151 0.00000 -0.03339 -0.03373 2.75700 D12 -1.50660 0.00181 0.00000 -0.03451 -0.03483 -1.54143 D13 0.59051 0.00137 0.00000 -0.03963 -0.03990 0.55061 D14 -0.79367 0.00015 0.00000 -0.00353 -0.00366 -0.79733 D15 1.19218 0.00045 0.00000 -0.00465 -0.00477 1.18742 D16 -2.99389 0.00000 0.00000 -0.00977 -0.00983 -3.00372 D17 1.04741 -0.00085 0.00000 -0.00463 -0.00406 1.04335 D18 3.03326 -0.00055 0.00000 -0.00575 -0.00516 3.02810 D19 -1.15281 -0.00099 0.00000 -0.01087 -0.01023 -1.16304 D20 -0.96619 -0.00259 0.00000 -0.00660 -0.00701 -0.97320 D21 1.27216 -0.00165 0.00000 -0.01609 -0.01591 1.25625 D22 -2.94515 0.00091 0.00000 -0.00123 -0.00110 -2.94625 D23 1.11908 -0.00020 0.00000 0.01820 0.01818 1.13726 D24 -2.92576 0.00074 0.00000 0.00871 0.00928 -2.91647 D25 -0.85988 0.00330 0.00000 0.02356 0.02409 -0.83579 D26 -3.11313 -0.00032 0.00000 0.00074 0.00037 -3.11276 D27 -0.87478 0.00062 0.00000 -0.00876 -0.00853 -0.88331 D28 1.19109 0.00318 0.00000 0.00610 0.00628 1.19737 D29 0.61664 -0.00013 0.00000 0.03283 0.03235 0.64899 D30 -2.74653 -0.00080 0.00000 -0.00269 -0.00212 -2.74865 D31 -2.96489 -0.00026 0.00000 -0.03791 -0.03884 -3.00372 D32 -0.04487 -0.00093 0.00000 -0.07343 -0.07331 -0.11818 D33 -1.21136 0.00090 0.00000 -0.01054 -0.01021 -1.22157 D34 1.70866 0.00023 0.00000 -0.04606 -0.04468 1.66398 D35 -0.58980 0.00084 0.00000 -0.04076 -0.04042 -0.63022 D36 -2.79383 0.00099 0.00000 -0.04195 -0.04148 -2.83531 D37 1.49544 0.00088 0.00000 -0.04066 -0.04023 1.45522 D38 2.98570 0.00016 0.00000 0.02142 0.02095 3.00665 D39 0.78167 0.00031 0.00000 0.02023 0.01989 0.80156 D40 -1.21225 0.00020 0.00000 0.02152 0.02114 -1.19110 D41 1.17726 0.00005 0.00000 0.01106 0.01078 1.18804 D42 -1.02677 0.00020 0.00000 0.00987 0.00972 -1.01705 D43 -3.02069 0.00009 0.00000 0.01116 0.01098 -3.00971 D44 1.07416 -0.00352 0.00000 -0.00864 -0.00787 1.06630 D45 -1.18243 -0.00296 0.00000 -0.00159 -0.00204 -1.18447 D46 3.01497 -0.00387 0.00000 -0.01543 -0.01513 2.99984 D47 -1.06420 0.00082 0.00000 0.00819 0.00837 -1.05582 D48 2.96239 0.00138 0.00000 0.01524 0.01421 2.97659 D49 0.87661 0.00047 0.00000 0.00140 0.00112 0.87772 D50 -3.13552 0.00041 0.00000 0.01676 0.01729 -3.11823 D51 0.89107 0.00097 0.00000 0.02381 0.02312 0.91419 D52 -1.19471 0.00006 0.00000 0.00997 0.01003 -1.18468 D53 -0.00922 0.00083 0.00000 0.05563 0.05566 0.04644 D54 2.18665 0.00009 0.00000 0.05445 0.05441 2.24106 D55 -2.07012 0.00030 0.00000 0.05728 0.05725 -2.01287 D56 -2.20241 0.00065 0.00000 0.05652 0.05661 -2.14580 D57 -0.00654 -0.00008 0.00000 0.05535 0.05536 0.04882 D58 2.01987 0.00012 0.00000 0.05818 0.05820 2.07807 D59 2.04781 0.00115 0.00000 0.05681 0.05689 2.10470 D60 -2.03950 0.00042 0.00000 0.05564 0.05563 -1.98387 D61 -0.01309 0.00063 0.00000 0.05847 0.05847 0.04538 D62 -0.11454 -0.00023 0.00000 0.05361 0.05356 -0.06098 D63 3.04733 0.00010 0.00000 0.08616 0.08620 3.13353 D64 0.11504 0.00039 0.00000 -0.04987 -0.04990 0.06514 D65 -3.02421 -0.00037 0.00000 -0.04022 -0.04066 -3.06487 D66 -0.04470 0.00059 0.00000 -0.00604 -0.00584 -0.05054 D67 -1.84582 0.00017 0.00000 0.04712 0.04758 -1.79824 D68 1.84672 0.00013 0.00000 0.00653 0.00670 1.85342 D69 1.80391 0.00012 0.00000 0.06417 0.06300 1.86692 D70 0.00279 -0.00030 0.00000 0.11733 0.11643 0.11922 D71 -2.58786 -0.00034 0.00000 0.07675 0.07555 -2.51231 D72 -1.88916 0.00042 0.00000 -0.00747 -0.00746 -1.89662 D73 2.59291 0.00000 0.00000 0.04569 0.04596 2.63887 D74 0.00226 -0.00004 0.00000 0.00511 0.00509 0.00735 D75 -1.87363 0.00118 0.00000 -0.06470 -0.06461 -1.93824 D76 1.24513 0.00081 0.00000 -0.10105 -0.10058 1.14455 D77 0.06792 0.00020 0.00000 -0.03535 -0.03548 0.03244 D78 -3.09650 -0.00017 0.00000 -0.07170 -0.07146 3.11522 D79 2.70842 0.00008 0.00000 -0.11401 -0.11504 2.59338 D80 -0.45600 -0.00029 0.00000 -0.15036 -0.15102 -0.60702 D81 1.89203 -0.00101 0.00000 -0.00700 -0.00765 1.88438 D82 -1.25219 -0.00016 0.00000 -0.01784 -0.01818 -1.27036 D83 -0.07176 -0.00010 0.00000 0.02793 0.02757 -0.04419 D84 3.06721 0.00075 0.00000 0.01708 0.01705 3.08425 D85 -2.71581 0.00020 0.00000 -0.00634 -0.00669 -2.72250 D86 0.42316 0.00104 0.00000 -0.01719 -0.01721 0.40594 Item Value Threshold Converged? Maximum Force 0.007792 0.000015 NO RMS Force 0.001543 0.000010 NO Maximum Displacement 0.241277 0.000060 NO RMS Displacement 0.040163 0.000040 NO Predicted change in Energy=-1.539787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895957 1.175221 0.589360 2 6 0 0.400432 0.933251 0.164866 3 6 0 -0.460361 3.517299 0.259555 4 6 0 -1.354131 2.500261 0.631415 5 1 0 -1.416786 0.398968 1.144626 6 1 0 -2.263139 2.777585 1.159371 7 6 0 1.025585 1.803519 -0.906408 8 1 0 2.117127 1.752925 -0.852983 9 1 0 0.759540 1.341752 -1.867325 10 6 0 0.507283 3.269424 -0.876078 11 1 0 1.325561 3.992945 -0.856137 12 1 0 -0.040763 3.475696 -1.804194 13 1 0 -0.753814 4.553859 0.409464 14 1 0 0.841450 -0.057432 0.254396 15 8 0 3.060610 3.497331 1.286045 16 6 0 0.831107 3.341622 1.979417 17 6 0 1.386465 2.051967 2.004207 18 1 0 0.092017 3.703663 2.680413 19 1 0 1.084985 1.233587 2.642011 20 6 0 1.921215 4.258266 1.544505 21 8 0 1.902171 5.445541 1.357874 22 6 0 2.798980 2.151180 1.604086 23 8 0 3.661428 1.316997 1.536692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385412 0.000000 3 C 2.404962 2.725296 0.000000 4 C 1.402649 2.398266 1.404090 0.000000 5 H 1.087269 2.132526 3.379658 2.163965 0.000000 6 H 2.182125 3.388985 2.146358 1.087172 2.524747 7 C 2.514836 1.515194 2.550401 2.917772 3.484922 8 H 3.390099 2.157528 3.315751 3.848582 4.279274 9 H 2.967103 2.103719 3.277923 3.471807 3.833678 10 C 2.915866 2.559822 1.512428 2.515752 4.003100 11 H 3.868354 3.355599 2.158825 3.409056 4.943702 12 H 3.428212 3.245902 2.106383 2.934041 4.478307 13 H 3.386408 3.808007 1.087678 2.151024 4.271196 14 H 2.156436 1.088101 3.804398 3.391831 2.469908 15 O 4.640257 3.861100 3.667604 4.573032 5.446735 16 C 3.099726 3.046035 2.157935 2.701900 3.795934 17 C 2.824876 2.367902 2.932879 3.097805 3.365933 18 H 3.426604 3.754768 2.490062 2.781710 3.944127 19 H 2.853229 2.587482 3.644110 3.405326 3.032756 20 C 4.284149 3.907930 2.805715 3.827820 5.118236 21 O 5.162922 4.902984 3.241293 4.450384 6.043910 22 C 3.954077 3.050859 3.781184 4.279752 4.588467 23 O 4.656962 3.558548 4.843713 5.232157 5.175399 6 7 8 9 10 6 H 0.000000 7 C 4.003992 0.000000 8 H 4.928106 1.094020 0.000000 9 H 4.512105 1.098804 1.743846 0.000000 10 C 3.472779 1.555131 2.211764 2.182229 0.000000 11 H 4.291636 2.210452 2.375768 2.893390 1.092455 12 H 3.769486 2.176991 2.920485 2.279953 1.097407 13 H 2.448586 3.530176 4.204914 4.218013 2.211957 14 H 4.300556 2.201025 2.476092 2.542858 3.529534 15 O 5.373675 3.437612 2.916942 4.459281 3.353534 16 C 3.250381 3.275908 3.492892 4.336131 2.874705 17 C 3.815742 2.943406 2.964258 3.985750 3.248261 18 H 2.952618 4.165019 4.515677 5.167797 3.606887 19 H 3.973926 3.594389 3.681035 4.522359 4.105524 20 C 4.455286 3.582585 3.473193 4.636392 2.972581 21 O 4.950475 4.377179 4.309235 5.343089 3.416392 22 C 5.120079 3.093280 2.580837 4.106725 3.557184 23 O 6.113606 3.626722 2.878445 4.473131 4.425162 11 12 13 14 15 11 H 0.000000 12 H 1.741609 0.000000 13 H 2.498033 2.563427 0.000000 14 H 4.227671 4.183191 4.881897 0.000000 15 O 2.800887 4.378191 4.053945 4.315704 0.000000 16 C 2.951114 3.885080 2.538946 3.811741 2.340020 17 C 3.457263 4.309049 3.658341 2.794359 2.325423 18 H 3.756660 4.492359 2.568165 4.537956 3.286241 19 H 4.461947 5.105203 4.403368 2.725206 3.296404 20 C 2.487626 3.959238 2.920869 4.632011 1.394290 21 O 2.710048 4.201661 2.957843 5.711874 2.267744 22 C 3.408190 4.629779 4.452228 3.245235 1.407737 23 O 4.282826 5.433941 5.589479 3.389043 2.275447 16 17 18 19 20 16 C 0.000000 17 C 1.404367 0.000000 18 H 1.081075 2.204756 0.000000 19 H 2.224252 1.080477 2.662468 0.000000 20 C 1.489201 2.316256 2.223474 3.324528 0.000000 21 O 2.441304 3.492856 2.838997 4.478544 1.202004 22 C 2.330354 1.471441 3.300959 2.203870 2.283382 23 O 3.507966 2.436022 4.443530 2.804772 3.417523 21 22 23 21 O 0.000000 22 C 3.423113 0.000000 23 O 4.491306 1.201757 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378646 -0.685938 -0.687323 2 6 0 1.503381 -1.378794 0.133182 3 6 0 1.323735 1.339747 0.066075 4 6 0 2.303417 0.714272 -0.721626 5 1 0 2.885805 -1.225669 -1.483334 6 1 0 2.794060 1.297374 -1.497000 7 6 0 1.067164 -0.783005 1.456271 8 1 0 0.123979 -1.229063 1.785380 9 1 0 1.814254 -1.103540 2.195517 10 6 0 0.999837 0.770434 1.429311 11 1 0 0.039240 1.145189 1.790240 12 1 0 1.748609 1.174299 2.122518 13 1 0 1.165122 2.409908 -0.046345 14 1 0 1.429525 -2.463149 0.081381 15 8 0 -2.087378 0.023331 0.353612 16 6 0 -0.372343 0.682989 -1.095248 17 6 0 -0.417996 -0.720592 -1.084211 18 1 0 -0.121902 1.280750 -1.960514 19 1 0 -0.116281 -1.380632 -1.884677 20 6 0 -1.463192 1.144168 -0.192430 21 8 0 -1.784006 2.258820 0.122919 22 6 0 -1.519415 -1.138500 -0.202527 23 8 0 -1.951343 -2.228920 0.059468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014476 0.8550342 0.6577064 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2796508435 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.15D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006417 0.002033 0.000701 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677835861 A.U. after 15 cycles NFock= 15 Conv=0.35D-09 -V/T= 2.0092 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 -0.003241674 0.001592916 0.007279328 2 6 0.009819439 0.004129760 -0.003989155 3 6 -0.002086262 -0.000296196 0.004772856 4 6 0.004275121 0.002837027 -0.003318883 5 1 -0.003629918 -0.000130207 -0.002305824 6 1 -0.000769248 -0.003722283 0.000665098 7 6 -0.000935704 -0.001992371 -0.001244008 8 1 -0.000127539 -0.000004393 0.000213200 9 1 0.000461781 0.000796432 -0.000548173 10 6 -0.000402177 -0.001662803 -0.002364412 11 1 0.000499485 -0.000018089 0.000142000 12 1 -0.000332660 0.000286284 0.000075660 13 1 -0.000327912 0.000078599 -0.000672529 14 1 -0.001520756 0.000114543 0.003491370 15 8 -0.001358992 0.000339698 -0.002919554 16 6 0.001813338 -0.002151642 -0.002283036 17 6 -0.002254636 -0.005516745 0.000674860 18 1 -0.000523954 0.001360238 -0.000911112 19 1 -0.000373025 0.000669929 0.000235524 20 6 0.001781074 0.000197036 -0.000641094 21 8 0.000323947 0.000797430 0.002375376 22 6 -0.001167733 0.002861925 0.002391059 23 8 0.000078005 -0.000567088 -0.001118553 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819439 RMS 0.002452733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005227335 RMS 0.001019457 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03656 -0.00272 0.00337 0.00570 0.00666 Eigenvalues --- 0.01032 0.01157 0.01347 0.01961 0.02237 Eigenvalues --- 0.02315 0.02491 0.02641 0.03126 0.03235 Eigenvalues --- 0.03517 0.03657 0.04007 0.04050 0.04211 Eigenvalues --- 0.04320 0.04464 0.04696 0.04986 0.06007 Eigenvalues --- 0.06284 0.06867 0.07053 0.07422 0.07890 Eigenvalues --- 0.09150 0.10075 0.10291 0.11190 0.11511 Eigenvalues --- 0.13570 0.14474 0.17096 0.18038 0.19549 Eigenvalues --- 0.20675 0.21523 0.23600 0.24065 0.24821 Eigenvalues --- 0.25014 0.26179 0.27908 0.28074 0.28428 Eigenvalues --- 0.28961 0.29034 0.29303 0.29450 0.29536 Eigenvalues --- 0.29645 0.29691 0.29893 0.29996 0.32804 Eigenvalues --- 0.35487 0.75131 0.75984 Eigenvectors required to have negative eigenvalues: R10 R6 D80 D1 D71 1 -0.60706 -0.60045 -0.12225 -0.11881 0.11781 D30 D69 R19 D79 D35 1 0.10986 0.10879 0.10813 -0.10788 -0.10368 RFO step: Lambda0=1.977274752D-04 Lambda=-2.86768947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.05222057 RMS(Int)= 0.00249280 Iteration 2 RMS(Cart)= 0.00232264 RMS(Int)= 0.00111362 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00111360 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61805 0.00523 0.00000 0.02809 0.02838 2.64643 R2 2.65062 -0.00285 0.00000 -0.00188 -0.00152 2.64910 R3 2.05464 0.00065 0.00000 0.00113 0.00113 2.05577 R4 2.86330 -0.00034 0.00000 -0.02410 -0.02417 2.83913 R5 2.05621 -0.00043 0.00000 -0.00239 -0.00239 2.05382 R6 4.47469 -0.00303 0.00000 0.14066 0.13991 4.61460 R7 2.65335 -0.00202 0.00000 -0.02813 -0.02803 2.62532 R8 2.85808 0.00220 0.00000 0.02431 0.02417 2.88224 R9 2.05541 0.00007 0.00000 0.00098 0.00098 2.05639 R10 4.07791 -0.00026 0.00000 -0.09117 -0.09045 3.98745 R11 2.05446 0.00002 0.00000 -0.00065 -0.00065 2.05380 R12 2.06740 -0.00012 0.00000 0.00011 0.00011 2.06751 R13 2.07644 0.00003 0.00000 0.00030 0.00030 2.07674 R14 2.93877 0.00003 0.00000 0.01076 0.01049 2.94927 R15 2.06444 0.00036 0.00000 0.00142 0.00142 2.06586 R16 2.07380 0.00016 0.00000 0.00018 0.00018 2.07398 R17 2.63483 -0.00124 0.00000 -0.01922 -0.01965 2.61518 R18 2.66024 0.00043 0.00000 0.01617 0.01563 2.67587 R19 2.65387 -0.00001 0.00000 -0.02317 -0.02256 2.63131 R20 2.04294 0.00022 0.00000 0.00272 0.00272 2.04565 R21 2.81418 0.00104 0.00000 0.01608 0.01632 2.83051 R22 2.04181 -0.00026 0.00000 -0.00370 -0.00370 2.03811 R23 2.78062 -0.00056 0.00000 -0.01644 -0.01633 2.76429 R24 2.27146 0.00041 0.00000 0.00081 0.00081 2.27227 R25 2.27099 0.00051 0.00000 0.00132 0.00132 2.27231 A1 2.07127 -0.00090 0.00000 0.00205 0.00191 2.07317 A2 2.07148 0.00303 0.00000 0.05202 0.05256 2.12404 A3 2.09747 -0.00174 0.00000 -0.05138 -0.05145 2.04602 A4 2.09716 -0.00024 0.00000 0.02849 0.02648 2.12365 A5 2.10956 -0.00089 0.00000 -0.04713 -0.04949 2.06007 A6 1.63999 -0.00065 0.00000 -0.04126 -0.04078 1.59920 A7 1.99751 0.00110 0.00000 0.05597 0.05549 2.05301 A8 1.67703 0.00160 0.00000 -0.02073 -0.02063 1.65640 A9 1.76956 -0.00083 0.00000 -0.02545 -0.02546 1.74410 A10 2.07991 -0.00079 0.00000 -0.02412 -0.02485 2.05506 A11 2.07380 0.00048 0.00000 0.01019 0.00826 2.08206 A12 1.68194 0.00018 0.00000 0.03829 0.03777 1.71971 A13 2.01783 0.00003 0.00000 -0.02271 -0.02315 1.99468 A14 1.77439 -0.00006 0.00000 0.00407 0.00474 1.77913 A15 1.70036 0.00049 0.00000 0.03254 0.03238 1.73274 A16 2.05827 0.00145 0.00000 0.00259 0.00201 2.06028 A17 2.12781 -0.00467 0.00000 -0.11702 -0.11595 2.01186 A18 2.06698 0.00325 0.00000 0.09780 0.09568 2.16266 A19 1.92897 0.00011 0.00000 -0.00308 -0.00272 1.92625 A20 1.85150 0.00103 0.00000 0.02663 0.02692 1.87842 A21 1.97155 -0.00091 0.00000 -0.01628 -0.01744 1.95411 A22 1.83884 -0.00020 0.00000 -0.00669 -0.00688 1.83196 A23 1.95538 0.00021 0.00000 -0.00130 -0.00204 1.95334 A24 1.90974 -0.00015 0.00000 0.00314 0.00455 1.91429 A25 1.96315 0.00062 0.00000 0.01321 0.01122 1.97437 A26 1.93582 -0.00014 0.00000 0.00083 0.00153 1.93735 A27 1.85950 -0.00036 0.00000 -0.01792 -0.01732 1.84219 A28 1.95520 -0.00070 0.00000 -0.01152 -0.01177 1.94343 A29 1.90406 0.00042 0.00000 0.00722 0.00876 1.91282 A30 1.83902 0.00017 0.00000 0.00761 0.00729 1.84631 A31 1.90511 -0.00029 0.00000 -0.00626 -0.00674 1.89837 A32 1.90233 -0.00010 0.00000 0.04142 0.04027 1.94260 A33 1.65126 -0.00044 0.00000 0.00611 0.00765 1.65891 A34 1.72665 0.00074 0.00000 0.05022 0.04990 1.77655 A35 2.17298 0.00004 0.00000 -0.01624 -0.01860 2.15438 A36 1.85556 0.00055 0.00000 0.00103 -0.00022 1.85534 A37 2.07565 -0.00069 0.00000 -0.04504 -0.04645 2.02920 A38 1.82914 0.00041 0.00000 -0.03451 -0.03604 1.79309 A39 1.55529 0.00032 0.00000 -0.02178 -0.02054 1.53475 A40 1.79299 -0.00071 0.00000 -0.02543 -0.02508 1.76791 A41 2.20885 -0.00006 0.00000 0.01279 0.01053 2.21938 A42 1.88904 -0.00101 0.00000 0.00340 0.00339 1.89243 A43 2.07081 0.00109 0.00000 0.02576 0.02421 2.09502 A44 1.89273 -0.00027 0.00000 -0.00234 -0.00203 1.89070 A45 2.12143 0.00053 0.00000 0.01306 0.01287 2.13430 A46 2.26755 -0.00025 0.00000 -0.01073 -0.01086 2.25669 A47 1.88002 0.00096 0.00000 0.00196 0.00200 1.88202 A48 2.11498 -0.00048 0.00000 -0.00976 -0.00989 2.10509 A49 2.28811 -0.00046 0.00000 0.00806 0.00792 2.29604 D1 -0.59629 -0.00080 0.00000 0.05348 0.05378 -0.54252 D2 2.98472 -0.00098 0.00000 -0.05884 -0.05517 2.92955 D3 1.13843 0.00064 0.00000 0.00923 0.00817 1.14660 D4 2.85522 -0.00182 0.00000 0.05335 0.05212 2.90734 D5 0.15305 -0.00200 0.00000 -0.05897 -0.05682 0.09622 D6 -1.69324 -0.00038 0.00000 0.00909 0.00651 -1.68673 D7 -0.01817 -0.00041 0.00000 -0.03214 -0.03111 -0.04928 D8 -2.89428 -0.00108 0.00000 0.02404 0.01927 -2.87501 D9 2.80876 0.00149 0.00000 -0.01302 -0.01101 2.79775 D10 -0.06735 0.00082 0.00000 0.04317 0.03937 -0.02798 D11 2.75700 0.00005 0.00000 -0.11981 -0.12058 2.63642 D12 -1.54143 0.00042 0.00000 -0.11485 -0.11544 -1.65688 D13 0.55061 0.00039 0.00000 -0.10295 -0.10252 0.44810 D14 -0.79733 -0.00023 0.00000 -0.03866 -0.03703 -0.83437 D15 1.18742 0.00014 0.00000 -0.03370 -0.03190 1.15552 D16 -3.00372 0.00011 0.00000 -0.02180 -0.01897 -3.02270 D17 1.04335 -0.00010 0.00000 -0.06441 -0.06428 0.97907 D18 3.02810 0.00027 0.00000 -0.05945 -0.05914 2.96895 D19 -1.16304 0.00024 0.00000 -0.04755 -0.04622 -1.20926 D20 -0.97320 -0.00048 0.00000 -0.06360 -0.06220 -1.03540 D21 1.25625 -0.00037 0.00000 -0.06356 -0.06284 1.19341 D22 -2.94625 0.00075 0.00000 -0.04521 -0.04503 -2.99127 D23 1.13726 -0.00061 0.00000 -0.04449 -0.04362 1.09364 D24 -2.91647 -0.00049 0.00000 -0.04445 -0.04426 -2.96074 D25 -0.83579 0.00063 0.00000 -0.02611 -0.02644 -0.86224 D26 -3.11276 0.00081 0.00000 0.00256 0.00329 -3.10948 D27 -0.88331 0.00092 0.00000 0.00260 0.00264 -0.88066 D28 1.19737 0.00204 0.00000 0.02094 0.02046 1.21784 D29 0.64899 0.00062 0.00000 0.03257 0.03200 0.68099 D30 -2.74865 0.00005 0.00000 -0.05447 -0.05727 -2.80591 D31 -3.00372 0.00002 0.00000 -0.05169 -0.05214 -3.05586 D32 -0.11818 -0.00055 0.00000 -0.13872 -0.14140 -0.25958 D33 -1.22157 0.00082 0.00000 0.01105 0.01105 -1.21052 D34 1.66398 0.00025 0.00000 -0.07599 -0.07821 1.58577 D35 -0.63022 -0.00068 0.00000 -0.08219 -0.08299 -0.71321 D36 -2.83531 -0.00011 0.00000 -0.07777 -0.07726 -2.91257 D37 1.45522 -0.00004 0.00000 -0.07727 -0.07708 1.37814 D38 3.00665 -0.00023 0.00000 -0.00995 -0.01198 2.99467 D39 0.80156 0.00033 0.00000 -0.00553 -0.00624 0.79531 D40 -1.19110 0.00041 0.00000 -0.00503 -0.00606 -1.19717 D41 1.18804 -0.00078 0.00000 -0.04228 -0.04400 1.14404 D42 -1.01705 -0.00021 0.00000 -0.03786 -0.03826 -1.05531 D43 -3.00971 -0.00014 0.00000 -0.03736 -0.03808 -3.04779 D44 1.06630 -0.00104 0.00000 -0.06762 -0.06941 0.99689 D45 -1.18447 -0.00082 0.00000 -0.06829 -0.06865 -1.25312 D46 2.99984 -0.00014 0.00000 -0.03263 -0.03241 2.96743 D47 -1.05582 -0.00025 0.00000 -0.05518 -0.05663 -1.11245 D48 2.97659 -0.00003 0.00000 -0.05584 -0.05587 2.92073 D49 0.87772 0.00065 0.00000 -0.02018 -0.01963 0.85809 D50 -3.11823 -0.00041 0.00000 -0.04219 -0.04359 3.12137 D51 0.91419 -0.00019 0.00000 -0.04286 -0.04283 0.87137 D52 -1.18468 0.00048 0.00000 -0.00720 -0.00659 -1.19127 D53 0.04644 -0.00009 0.00000 0.10722 0.10739 0.15383 D54 2.24106 -0.00035 0.00000 0.10962 0.10888 2.34994 D55 -2.01287 -0.00030 0.00000 0.11670 0.11631 -1.89657 D56 -2.14580 0.00032 0.00000 0.12546 0.12629 -2.01951 D57 0.04882 0.00006 0.00000 0.12787 0.12777 0.17659 D58 2.07807 0.00011 0.00000 0.13495 0.13520 2.21327 D59 2.10470 0.00054 0.00000 0.13250 0.13314 2.23784 D60 -1.98387 0.00027 0.00000 0.13491 0.13462 -1.84925 D61 0.04538 0.00033 0.00000 0.14199 0.14205 0.18743 D62 -0.06098 -0.00122 0.00000 -0.04542 -0.04485 -0.10583 D63 3.13353 -0.00119 0.00000 -0.04485 -0.04411 3.08942 D64 0.06514 0.00084 0.00000 0.02313 0.02289 0.08803 D65 -3.06487 0.00014 0.00000 0.00250 0.00233 -3.06253 D66 -0.05054 0.00136 0.00000 0.08006 0.08024 0.02970 D67 -1.79824 0.00065 0.00000 0.13105 0.13185 -1.66639 D68 1.85342 0.00035 0.00000 0.03762 0.03811 1.89153 D69 1.86692 0.00070 0.00000 0.11381 0.11330 1.98021 D70 0.11922 -0.00001 0.00000 0.16480 0.16490 0.28412 D71 -2.51231 -0.00031 0.00000 0.07137 0.07116 -2.44114 D72 -1.89662 0.00032 0.00000 0.00616 0.00591 -1.89070 D73 2.63887 -0.00039 0.00000 0.05715 0.05752 2.69639 D74 0.00735 -0.00069 0.00000 -0.03627 -0.03622 -0.02887 D75 -1.93824 0.00087 0.00000 -0.01305 -0.01299 -1.95123 D76 1.14455 0.00087 0.00000 -0.01269 -0.01281 1.13173 D77 0.03244 0.00121 0.00000 0.05139 0.05133 0.08377 D78 3.11522 0.00121 0.00000 0.05176 0.05152 -3.11645 D79 2.59338 0.00112 0.00000 -0.03812 -0.03688 2.55650 D80 -0.60702 0.00113 0.00000 -0.03776 -0.03670 -0.64372 D81 1.88438 -0.00026 0.00000 -0.03836 -0.03912 1.84526 D82 -1.27036 0.00053 0.00000 -0.01510 -0.01565 -1.28601 D83 -0.04419 -0.00004 0.00000 0.00995 0.01027 -0.03392 D84 3.08425 0.00076 0.00000 0.03320 0.03375 3.11800 D85 -2.72250 0.00001 0.00000 -0.07118 -0.07155 -2.79404 D86 0.40594 0.00081 0.00000 -0.04793 -0.04807 0.35787 Item Value Threshold Converged? Maximum Force 0.005227 0.000015 NO RMS Force 0.001019 0.000010 NO Maximum Displacement 0.243360 0.000060 NO RMS Displacement 0.052160 0.000040 NO Predicted change in Energy=-2.050042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896616 1.175088 0.568171 2 6 0 0.402278 0.933864 0.103539 3 6 0 -0.470217 3.513730 0.293455 4 6 0 -1.354291 2.498367 0.636215 5 1 0 -1.449995 0.427398 1.132249 6 1 0 -2.248996 2.649673 1.234380 7 6 0 1.054497 1.826025 -0.914238 8 1 0 2.140561 1.824055 -0.782049 9 1 0 0.888320 1.378593 -1.904140 10 6 0 0.466740 3.271518 -0.885416 11 1 0 1.259068 4.024047 -0.917215 12 1 0 -0.141018 3.439729 -1.783662 13 1 0 -0.777017 4.550607 0.415651 14 1 0 0.817724 -0.060871 0.241801 15 8 0 3.083577 3.459237 1.275383 16 6 0 0.844303 3.352038 1.936099 17 6 0 1.378014 2.069577 2.032571 18 1 0 0.148622 3.764287 2.655760 19 1 0 1.016750 1.257874 2.643993 20 6 0 1.970535 4.245655 1.515894 21 8 0 1.972410 5.434228 1.333873 22 6 0 2.788459 2.125614 1.648793 23 8 0 3.637295 1.275096 1.604072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400428 0.000000 3 C 2.393018 2.730023 0.000000 4 C 1.401843 2.411835 1.389257 0.000000 5 H 1.087865 2.178455 3.344994 2.131694 0.000000 6 H 2.108831 3.354409 2.189975 1.086826 2.363755 7 C 2.535369 1.502402 2.575194 2.942483 3.523740 8 H 3.386547 2.144373 3.290573 3.831470 4.302009 9 H 3.056097 2.113006 3.351694 3.568838 3.948689 10 C 2.892520 2.539057 1.525218 2.495852 3.979178 11 H 3.869098 3.365302 2.171767 3.401543 4.947242 12 H 3.351216 3.183718 2.104344 2.866008 4.392049 13 H 3.381080 3.816934 1.088197 2.143265 4.238781 14 H 2.138474 1.086834 3.799899 3.379780 2.484724 15 O 4.643213 3.865241 3.687357 4.585464 5.455805 16 C 3.105019 3.066143 2.110068 2.693004 3.803091 17 C 2.849302 2.441940 2.919942 3.098251 3.391897 18 H 3.486331 3.819616 2.454837 2.817776 4.001435 19 H 2.824334 2.633717 3.581199 3.345419 3.009965 20 C 4.306637 3.927103 2.826189 3.857632 5.140651 21 O 5.192099 4.922633 3.276768 4.491431 6.068102 22 C 3.956138 3.082522 3.792464 4.280963 4.595133 23 O 4.651822 3.582370 4.858071 5.229634 5.178969 6 7 8 9 10 6 H 0.000000 7 C 4.025919 0.000000 8 H 4.900596 1.094081 0.000000 9 H 4.616135 1.098962 1.739434 0.000000 10 C 3.500778 1.560685 2.215290 2.190592 0.000000 11 H 4.338753 2.207523 2.373871 2.847789 1.093205 12 H 3.765148 2.188423 2.969720 2.307019 1.097502 13 H 2.539801 3.542089 4.169033 4.268074 2.208116 14 H 4.211536 2.225503 2.520141 2.584976 3.535339 15 O 5.393830 3.402791 2.792155 4.388348 3.398842 16 C 3.248726 3.239956 3.376885 4.317853 2.847804 17 C 3.758832 2.974502 2.926405 4.026779 3.284773 18 H 3.001875 4.162012 4.421634 5.199170 3.589421 19 H 3.819582 3.603502 3.649833 4.551547 4.100488 20 C 4.520050 3.549545 3.342693 4.592152 2.996103 21 O 5.058054 4.349218 4.187930 5.301713 3.445230 22 C 5.081568 3.108940 2.533714 4.097792 3.622940 23 O 6.055951 3.649144 2.869694 4.458152 4.498407 11 12 13 14 15 11 H 0.000000 12 H 1.747112 0.000000 13 H 2.489868 2.544705 0.000000 14 H 4.269034 4.156427 4.882535 0.000000 15 O 2.907805 4.444789 4.102976 4.312022 0.000000 16 C 2.960579 3.849048 2.525274 3.810420 2.337174 17 C 3.540528 4.329944 3.662526 2.838942 2.326678 18 H 3.750562 4.460683 2.548174 4.572387 3.257676 19 H 4.515820 5.070015 4.361788 2.747585 3.315247 20 C 2.544664 3.999406 2.975328 4.636642 1.383893 21 O 2.750431 4.261882 3.030391 5.720318 2.266871 22 C 3.539418 4.700052 4.484847 3.262536 1.416008 23 O 4.423751 5.517067 5.623830 3.404492 2.277083 16 17 18 19 20 16 C 0.000000 17 C 1.392430 0.000000 18 H 1.082512 2.184447 0.000000 19 H 2.217290 1.078522 2.652525 0.000000 20 C 1.497839 2.313731 2.202357 3.333039 0.000000 21 O 2.443525 3.487458 2.803978 4.480138 1.202432 22 C 2.316550 1.462800 3.266186 2.209604 2.276233 23 O 3.496389 2.432933 4.412817 2.819395 3.407357 21 22 23 21 O 0.000000 22 C 3.422286 0.000000 23 O 4.488121 1.202456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378672 -0.724386 -0.662020 2 6 0 1.510811 -1.384264 0.216944 3 6 0 1.340941 1.330997 -0.010059 4 6 0 2.311423 0.672754 -0.754987 5 1 0 2.891038 -1.252457 -1.463314 6 1 0 2.808978 1.104718 -1.619300 7 6 0 1.036764 -0.740659 1.489053 8 1 0 0.048235 -1.121219 1.762911 9 1 0 1.702606 -1.072336 2.297979 10 6 0 1.056449 0.817217 1.397557 11 1 0 0.134595 1.250876 1.794069 12 1 0 1.866051 1.212550 2.024269 13 1 0 1.217393 2.405736 -0.127724 14 1 0 1.428001 -2.465032 0.137634 15 8 0 -2.085539 0.023600 0.372757 16 6 0 -0.363455 0.674881 -1.066910 17 6 0 -0.437651 -0.715303 -1.094185 18 1 0 -0.170181 1.279218 -1.943981 19 1 0 -0.088166 -1.371161 -1.875798 20 6 0 -1.473833 1.137792 -0.174556 21 8 0 -1.799426 2.257822 0.117617 22 6 0 -1.530785 -1.137303 -0.218539 23 8 0 -1.966855 -2.226580 0.044559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031611 0.8474060 0.6545532 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4608278816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008414 -0.000934 0.002797 Ang= 1.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676320426 A.U. after 15 cycles NFock= 15 Conv=0.50D-09 -V/T= 2.0091 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 0.010858000 0.003017278 -0.003384038 2 6 -0.010789958 -0.003386690 0.011169647 3 6 0.006172730 0.009881359 -0.003576459 4 6 -0.003296093 -0.014574310 0.006032119 5 1 0.002010201 -0.004046378 -0.004051738 6 1 -0.001064342 0.008384446 -0.002110834 7 6 -0.001434093 0.003013335 -0.002072408 8 1 -0.000081839 -0.000124244 -0.000351762 9 1 -0.000693255 0.000595321 -0.000165733 10 6 -0.001699095 -0.001731058 -0.000918777 11 1 -0.000369195 0.000048267 0.000670740 12 1 0.000892290 -0.000760269 -0.000614381 13 1 0.000512577 0.000039353 0.001626522 14 1 0.002570070 0.000196157 -0.000781047 15 8 0.000491026 -0.001666443 -0.000716402 16 6 -0.002700011 0.011268837 0.004566247 17 6 0.000114378 -0.010977984 -0.002129686 18 1 -0.002653917 0.000438488 -0.001814730 19 1 0.000515019 0.000026475 0.001335813 20 6 -0.002525787 -0.000080885 -0.003266168 21 8 0.000801913 0.000199361 0.002015770 22 6 0.002768256 0.000240642 -0.001616449 23 8 -0.000398875 -0.000001058 0.000153756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014574310 RMS 0.004300844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009867176 RMS 0.001896456 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03620 -0.00602 0.00338 0.00623 0.00741 Eigenvalues --- 0.01092 0.01172 0.01465 0.01973 0.02231 Eigenvalues --- 0.02324 0.02508 0.02688 0.03118 0.03251 Eigenvalues --- 0.03656 0.03684 0.04003 0.04051 0.04226 Eigenvalues --- 0.04320 0.04439 0.04680 0.05008 0.06004 Eigenvalues --- 0.06304 0.06873 0.07051 0.07850 0.07929 Eigenvalues --- 0.09667 0.10067 0.10373 0.11186 0.11522 Eigenvalues --- 0.13553 0.14502 0.17084 0.18016 0.19568 Eigenvalues --- 0.20673 0.21509 0.23568 0.24014 0.24836 Eigenvalues --- 0.25037 0.26339 0.27896 0.28084 0.28426 Eigenvalues --- 0.28966 0.29035 0.29306 0.29439 0.29535 Eigenvalues --- 0.29648 0.29690 0.29903 0.30015 0.33326 Eigenvalues --- 0.35484 0.75129 0.75985 Eigenvectors required to have negative eigenvalues: R10 R6 D80 D71 D69 1 0.62364 0.58137 0.13071 -0.12817 -0.12322 D79 D1 D35 D29 R19 1 0.11517 0.11422 0.11273 -0.10395 -0.10385 RFO step: Lambda0=1.855496548D-04 Lambda=-8.34614482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.06016530 RMS(Int)= 0.00315088 Iteration 2 RMS(Cart)= 0.00314382 RMS(Int)= 0.00116139 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00116133 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64643 -0.00980 0.00000 -0.05878 -0.05829 2.58814 R2 2.64910 0.00379 0.00000 0.01762 0.01864 2.66774 R3 2.05577 -0.00034 0.00000 0.00023 0.00023 2.05600 R4 2.83913 0.00315 0.00000 0.02109 0.02123 2.86035 R5 2.05382 0.00070 0.00000 0.00362 0.00362 2.05744 R6 4.61460 -0.00176 0.00000 0.12164 0.12117 4.73577 R7 2.62532 0.00710 0.00000 0.05898 0.05944 2.68476 R8 2.88224 -0.00118 0.00000 -0.02281 -0.02320 2.85904 R9 2.05639 0.00008 0.00000 -0.00191 -0.00191 2.05449 R10 3.98745 -0.00191 0.00000 -0.04118 -0.04121 3.94624 R11 2.05380 0.00088 0.00000 0.00533 0.00533 2.05913 R12 2.06751 -0.00012 0.00000 -0.00212 -0.00212 2.06539 R13 2.07674 0.00001 0.00000 -0.00017 -0.00017 2.07657 R14 2.94927 -0.00174 0.00000 -0.01824 -0.01825 2.93102 R15 2.06586 -0.00025 0.00000 0.00082 0.00082 2.06668 R16 2.07398 -0.00011 0.00000 -0.00031 -0.00031 2.07367 R17 2.61518 0.00238 0.00000 0.01250 0.01212 2.62730 R18 2.67587 0.00002 0.00000 -0.01269 -0.01281 2.66306 R19 2.63131 0.00987 0.00000 0.04743 0.04692 2.67823 R20 2.04565 0.00067 0.00000 0.00063 0.00063 2.04628 R21 2.83051 -0.00071 0.00000 -0.00544 -0.00554 2.82496 R22 2.03811 0.00056 0.00000 0.00073 0.00073 2.03884 R23 2.76429 0.00175 0.00000 0.00634 0.00663 2.77092 R24 2.27227 -0.00011 0.00000 -0.00203 -0.00203 2.27024 R25 2.27231 -0.00029 0.00000 0.00140 0.00140 2.27372 A1 2.07317 0.00221 0.00000 0.01319 0.01223 2.08540 A2 2.12404 -0.00583 0.00000 -0.06744 -0.06913 2.05490 A3 2.04602 0.00394 0.00000 0.07911 0.07817 2.12419 A4 2.12365 -0.00109 0.00000 0.01099 0.00914 2.13279 A5 2.06007 0.00123 0.00000 0.03368 0.03405 2.09412 A6 1.59920 0.00074 0.00000 -0.00859 -0.00769 1.59151 A7 2.05301 -0.00040 0.00000 -0.02980 -0.02966 2.02335 A8 1.65640 0.00016 0.00000 -0.04297 -0.04278 1.61362 A9 1.74410 -0.00017 0.00000 0.00791 0.00661 1.75071 A10 2.05506 -0.00196 0.00000 -0.00717 -0.00789 2.04717 A11 2.08206 0.00137 0.00000 -0.02454 -0.02447 2.05759 A12 1.71971 -0.00136 0.00000 -0.00637 -0.00576 1.71395 A13 1.99468 0.00054 0.00000 0.02557 0.02630 2.02098 A14 1.77913 0.00211 0.00000 0.03536 0.03504 1.81417 A15 1.73274 -0.00056 0.00000 -0.01808 -0.01938 1.71336 A16 2.06028 -0.00146 0.00000 -0.01300 -0.01401 2.04627 A17 2.01186 0.00868 0.00000 0.15009 0.15050 2.16236 A18 2.16266 -0.00699 0.00000 -0.10967 -0.11240 2.05027 A19 1.92625 -0.00051 0.00000 -0.00673 -0.00614 1.92011 A20 1.87842 -0.00041 0.00000 0.00491 0.00561 1.88403 A21 1.95411 0.00193 0.00000 0.01202 0.00989 1.96400 A22 1.83196 0.00041 0.00000 -0.00942 -0.00975 1.82221 A23 1.95334 -0.00075 0.00000 0.00091 0.00186 1.95520 A24 1.91429 -0.00079 0.00000 -0.00291 -0.00268 1.91161 A25 1.97437 -0.00001 0.00000 -0.00926 -0.01180 1.96257 A26 1.93735 -0.00074 0.00000 0.00442 0.00536 1.94271 A27 1.84219 0.00114 0.00000 0.00357 0.00413 1.84632 A28 1.94343 0.00050 0.00000 0.00392 0.00473 1.94816 A29 1.91282 -0.00094 0.00000 -0.00725 -0.00658 1.90623 A30 1.84631 0.00008 0.00000 0.00527 0.00488 1.85119 A31 1.89837 0.00204 0.00000 0.00189 0.00113 1.89950 A32 1.94260 -0.00106 0.00000 0.00675 0.00679 1.94939 A33 1.65891 0.00041 0.00000 -0.02400 -0.02384 1.63506 A34 1.77655 -0.00058 0.00000 0.01565 0.01545 1.79200 A35 2.15438 0.00084 0.00000 0.02511 0.02502 2.17940 A36 1.85534 -0.00070 0.00000 -0.01354 -0.01337 1.84197 A37 2.02920 0.00073 0.00000 -0.00945 -0.00940 2.01981 A38 1.79309 -0.00007 0.00000 -0.02278 -0.02339 1.76970 A39 1.53475 -0.00011 0.00000 0.00112 0.00152 1.53628 A40 1.76791 0.00041 0.00000 -0.03691 -0.03687 1.73104 A41 2.21938 0.00091 0.00000 0.01347 0.01312 2.23250 A42 1.89243 -0.00121 0.00000 -0.00377 -0.00464 1.88779 A43 2.09502 0.00027 0.00000 0.01396 0.01336 2.10838 A44 1.89070 0.00004 0.00000 0.00570 0.00488 1.89558 A45 2.13430 -0.00032 0.00000 -0.00426 -0.00433 2.12997 A46 2.25669 0.00031 0.00000 0.00096 0.00088 2.25758 A47 1.88202 -0.00014 0.00000 0.00269 0.00277 1.88478 A48 2.10509 0.00043 0.00000 0.00296 0.00282 2.10791 A49 2.29604 -0.00028 0.00000 -0.00583 -0.00596 2.29008 D1 -0.54252 -0.00016 0.00000 0.01729 0.01618 -0.52633 D2 2.92955 0.00078 0.00000 -0.02849 -0.03022 2.89933 D3 1.14660 0.00039 0.00000 -0.03764 -0.03844 1.10816 D4 2.90734 -0.00206 0.00000 -0.09032 -0.08918 2.81816 D5 0.09622 -0.00113 0.00000 -0.13610 -0.13558 -0.03936 D6 -1.68673 -0.00152 0.00000 -0.14525 -0.14380 -1.83053 D7 -0.04928 0.00048 0.00000 0.05934 0.05927 0.00999 D8 -2.87501 0.00106 0.00000 -0.00681 -0.01512 -2.89014 D9 2.79775 0.00059 0.00000 0.13688 0.14261 2.94037 D10 -0.02798 0.00117 0.00000 0.07073 0.06822 0.04024 D11 2.63642 0.00086 0.00000 -0.09940 -0.09913 2.53729 D12 -1.65688 0.00087 0.00000 -0.11132 -0.11075 -1.76763 D13 0.44810 0.00080 0.00000 -0.10440 -0.10424 0.34386 D14 -0.83437 0.00022 0.00000 -0.04236 -0.04326 -0.87763 D15 1.15552 0.00023 0.00000 -0.05428 -0.05488 1.10064 D16 -3.02270 0.00016 0.00000 -0.04736 -0.04836 -3.07106 D17 0.97907 0.00003 0.00000 -0.06384 -0.06409 0.91498 D18 2.96895 0.00004 0.00000 -0.07576 -0.07571 2.89324 D19 -1.20926 -0.00003 0.00000 -0.06884 -0.06919 -1.27845 D20 -1.03540 -0.00044 0.00000 -0.04276 -0.04220 -1.07761 D21 1.19341 0.00046 0.00000 -0.03150 -0.03118 1.16223 D22 -2.99127 0.00075 0.00000 -0.01975 -0.01971 -3.01098 D23 1.09364 -0.00144 0.00000 -0.03646 -0.03669 1.05694 D24 -2.96074 -0.00054 0.00000 -0.02520 -0.02567 -2.98641 D25 -0.86224 -0.00025 0.00000 -0.01345 -0.01420 -0.87643 D26 -3.10948 -0.00184 0.00000 -0.07639 -0.07625 3.09746 D27 -0.88066 -0.00094 0.00000 -0.06513 -0.06523 -0.94589 D28 1.21784 -0.00065 0.00000 -0.05338 -0.05375 1.16408 D29 0.68099 -0.00020 0.00000 -0.02994 -0.02890 0.65209 D30 -2.80591 0.00233 0.00000 0.09488 0.09078 -2.71514 D31 -3.05586 -0.00012 0.00000 -0.03218 -0.03049 -3.08635 D32 -0.25958 0.00240 0.00000 0.09264 0.08919 -0.17039 D33 -1.21052 -0.00122 0.00000 -0.06537 -0.06400 -1.27452 D34 1.58577 0.00131 0.00000 0.05946 0.05567 1.64144 D35 -0.71321 0.00066 0.00000 -0.06538 -0.06543 -0.77864 D36 -2.91257 0.00060 0.00000 -0.06694 -0.06680 -2.97937 D37 1.37814 0.00024 0.00000 -0.07718 -0.07742 1.30071 D38 2.99467 0.00025 0.00000 -0.04719 -0.04730 2.94737 D39 0.79531 0.00019 0.00000 -0.04875 -0.04867 0.74664 D40 -1.19717 -0.00016 0.00000 -0.05898 -0.05929 -1.25646 D41 1.14404 -0.00041 0.00000 -0.05406 -0.05396 1.09008 D42 -1.05531 -0.00047 0.00000 -0.05562 -0.05533 -1.11065 D43 -3.04779 -0.00083 0.00000 -0.06586 -0.06595 -3.11375 D44 0.99689 -0.00051 0.00000 -0.03382 -0.03432 0.96257 D45 -1.25312 -0.00126 0.00000 -0.05200 -0.05243 -1.30555 D46 2.96743 -0.00202 0.00000 -0.03864 -0.03893 2.92850 D47 -1.11245 0.00140 0.00000 -0.03469 -0.03463 -1.14708 D48 2.92073 0.00065 0.00000 -0.05287 -0.05274 2.86799 D49 0.85809 -0.00011 0.00000 -0.03951 -0.03924 0.81885 D50 3.12137 0.00038 0.00000 -0.06644 -0.06652 3.05485 D51 0.87137 -0.00037 0.00000 -0.08461 -0.08464 0.78673 D52 -1.19127 -0.00113 0.00000 -0.07126 -0.07114 -1.26241 D53 0.15383 0.00046 0.00000 0.12859 0.12853 0.28237 D54 2.34994 -0.00014 0.00000 0.13039 0.13021 2.48014 D55 -1.89657 -0.00033 0.00000 0.13472 0.13493 -1.76164 D56 -2.01951 0.00023 0.00000 0.12760 0.12761 -1.89190 D57 0.17659 -0.00037 0.00000 0.12939 0.12929 0.30588 D58 2.21327 -0.00056 0.00000 0.13373 0.13401 2.34728 D59 2.23784 0.00066 0.00000 0.14047 0.14015 2.37799 D60 -1.84925 0.00006 0.00000 0.14226 0.14182 -1.70742 D61 0.18743 -0.00013 0.00000 0.14660 0.14655 0.33398 D62 -0.10583 0.00014 0.00000 -0.06370 -0.06410 -0.16993 D63 3.08942 -0.00035 0.00000 -0.10690 -0.10716 2.98226 D64 0.08803 -0.00013 0.00000 0.04396 0.04373 0.13176 D65 -3.06253 -0.00018 0.00000 0.02548 0.02522 -3.03731 D66 0.02970 -0.00138 0.00000 0.03506 0.03456 0.06425 D67 -1.66639 -0.00147 0.00000 0.04731 0.04725 -1.61915 D68 1.89153 -0.00137 0.00000 -0.01650 -0.01676 1.87477 D69 1.98021 -0.00116 0.00000 0.02497 0.02465 2.00486 D70 0.28412 -0.00125 0.00000 0.03722 0.03734 0.32146 D71 -2.44114 -0.00115 0.00000 -0.02659 -0.02667 -2.46781 D72 -1.89070 0.00014 0.00000 0.02082 0.02053 -1.87018 D73 2.69639 0.00005 0.00000 0.03307 0.03322 2.72961 D74 -0.02887 0.00015 0.00000 -0.03073 -0.03079 -0.05966 D75 -1.95123 0.00134 0.00000 0.04906 0.04901 -1.90222 D76 1.13173 0.00185 0.00000 0.09606 0.09602 1.22775 D77 0.08377 -0.00035 0.00000 0.05816 0.05800 0.14177 D78 -3.11645 0.00016 0.00000 0.10516 0.10501 -3.01144 D79 2.55650 0.00095 0.00000 0.07129 0.07123 2.62773 D80 -0.64372 0.00146 0.00000 0.11829 0.11824 -0.52548 D81 1.84526 -0.00029 0.00000 -0.04775 -0.04767 1.79760 D82 -1.28601 -0.00024 0.00000 -0.02657 -0.02660 -1.31261 D83 -0.03392 0.00001 0.00000 -0.00624 -0.00612 -0.04004 D84 3.11800 0.00006 0.00000 0.01494 0.01494 3.13294 D85 -2.79404 -0.00011 0.00000 -0.06498 -0.06507 -2.85911 D86 0.35787 -0.00006 0.00000 -0.04380 -0.04400 0.31387 Item Value Threshold Converged? Maximum Force 0.009867 0.000015 NO RMS Force 0.001896 0.000010 NO Maximum Displacement 0.268077 0.000060 NO RMS Displacement 0.060249 0.000040 NO Predicted change in Energy=-6.027556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885650 1.145845 0.556215 2 6 0 0.382393 0.919475 0.090830 3 6 0 -0.462039 3.513833 0.309785 4 6 0 -1.351126 2.472110 0.687628 5 1 0 -1.423242 0.305484 0.990389 6 1 0 -2.241370 2.750656 1.250838 7 6 0 1.064837 1.858802 -0.880264 8 1 0 2.136721 1.899580 -0.670602 9 1 0 0.999188 1.415046 -1.883407 10 6 0 0.420833 3.269739 -0.894351 11 1 0 1.174069 4.055467 -1.000709 12 1 0 -0.235960 3.358308 -1.768951 13 1 0 -0.789738 4.540112 0.455867 14 1 0 0.832645 -0.066236 0.195829 15 8 0 3.081057 3.402770 1.211166 16 6 0 0.849951 3.387897 1.929552 17 6 0 1.374922 2.079846 2.077983 18 1 0 0.157864 3.858849 2.616409 19 1 0 0.992981 1.277732 2.690176 20 6 0 2.000461 4.233197 1.486228 21 8 0 2.062297 5.425347 1.351255 22 6 0 2.779921 2.100951 1.658952 23 8 0 3.609990 1.230619 1.624362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369584 0.000000 3 C 2.418169 2.737097 0.000000 4 C 1.411707 2.402484 1.420713 0.000000 5 H 1.087989 2.108675 3.417695 2.188866 0.000000 6 H 2.212667 3.403377 2.152682 1.089646 2.591532 7 C 2.525110 1.513634 2.546899 2.944709 3.478890 8 H 3.347824 2.148965 3.212557 3.786510 4.239502 9 H 3.094647 2.126885 3.369003 3.640272 3.918929 10 C 2.884782 2.548686 1.512940 2.505735 3.967325 11 H 3.890033 3.413599 2.165089 3.425509 4.977236 12 H 3.274674 3.128746 2.096770 2.839669 4.282912 13 H 3.397104 3.823108 1.087187 2.155343 4.314988 14 H 2.133438 1.088751 3.808686 3.384365 2.420440 15 O 4.610578 3.834669 3.657643 4.558998 5.470890 16 C 3.150422 3.113296 2.088258 2.688081 3.943439 17 C 2.880680 2.506062 2.925280 3.085173 3.487255 18 H 3.562824 3.881866 2.413262 2.814302 4.215477 19 H 2.846126 2.694023 3.575401 3.306293 3.110093 20 C 4.327389 3.942845 2.822305 3.869409 5.233979 21 O 5.257054 4.971280 3.333290 4.562178 6.204209 22 C 3.945208 3.098875 3.785075 4.259904 4.619227 23 O 4.621569 3.586908 4.850010 5.199177 5.156668 6 7 8 9 10 6 H 0.000000 7 C 4.033362 0.000000 8 H 4.856331 1.092958 0.000000 9 H 4.701974 1.098874 1.731950 0.000000 10 C 3.458122 1.551027 2.207187 2.180049 0.000000 11 H 4.293858 2.202675 2.384014 2.789545 1.093638 12 H 3.675600 2.174938 2.993973 2.305419 1.097336 13 H 2.437492 3.523367 4.099451 4.294007 2.214140 14 H 4.300872 2.217579 2.513115 2.558350 3.533668 15 O 5.362374 3.289842 2.586968 4.226299 3.395245 16 C 3.228466 3.206146 3.260623 4.295703 2.858764 17 C 3.769844 2.982656 2.857893 4.034321 3.340793 18 H 2.974761 4.129106 4.308022 5.189253 3.569543 19 H 3.834348 3.618128 3.604118 4.575648 4.140565 20 C 4.499607 3.480435 3.180605 4.505436 3.015067 21 O 5.068097 4.323754 4.065031 5.260775 3.519062 22 C 5.079571 3.073722 2.425094 4.023653 3.667522 23 O 6.057099 3.625682 2.808004 4.376613 4.546718 11 12 13 14 15 11 H 0.000000 12 H 1.750545 0.000000 13 H 2.492595 2.579369 0.000000 14 H 4.305428 4.090205 4.890623 0.000000 15 O 2.992492 4.459336 4.104518 4.256791 0.000000 16 C 3.022769 3.854738 2.487554 3.864858 2.343956 17 C 3.663573 4.362145 3.656490 2.905553 2.326455 18 H 3.762296 4.431368 2.455608 4.660562 3.275327 19 H 4.622904 5.071776 4.337435 2.837908 3.326156 20 C 2.626664 4.045145 2.990158 4.638324 1.390308 21 O 2.863085 4.392075 3.117606 5.744958 2.268989 22 C 3.670517 4.735716 4.487692 3.260262 1.409230 23 O 4.561192 5.552744 5.628119 3.381742 2.273486 16 17 18 19 20 16 C 0.000000 17 C 1.417259 0.000000 18 H 1.082845 2.221707 0.000000 19 H 2.247621 1.078910 2.713859 0.000000 20 C 1.494905 2.319136 2.193766 3.346533 0.000000 21 O 2.440372 3.491847 2.771533 4.487634 1.201359 22 C 2.335431 1.466306 3.298805 2.221321 2.276810 23 O 3.516362 2.433616 4.450721 2.826113 3.409566 21 22 23 21 O 0.000000 22 C 3.414860 0.000000 23 O 4.479473 1.203199 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392025 -0.736575 -0.629519 2 6 0 1.547060 -1.366701 0.244973 3 6 0 1.320027 1.346903 -0.031624 4 6 0 2.297866 0.661471 -0.801326 5 1 0 2.977250 -1.357527 -1.304538 6 1 0 2.762255 1.205303 -1.623468 7 6 0 1.004279 -0.678973 1.479277 8 1 0 -0.013918 -1.021253 1.680962 9 1 0 1.586007 -1.026911 2.344179 10 6 0 1.090256 0.866772 1.384592 11 1 0 0.214474 1.347115 1.829924 12 1 0 1.955107 1.216516 1.962396 13 1 0 1.202482 2.415480 -0.193801 14 1 0 1.451092 -2.450994 0.223108 15 8 0 -2.040698 -0.024269 0.419777 16 6 0 -0.377117 0.701777 -1.063290 17 6 0 -0.445225 -0.712398 -1.127265 18 1 0 -0.195049 1.351748 -1.910015 19 1 0 -0.073981 -1.359407 -1.906755 20 6 0 -1.490072 1.115597 -0.155091 21 8 0 -1.894864 2.217423 0.100614 22 6 0 -1.509277 -1.160115 -0.223165 23 8 0 -1.920019 -2.261480 0.033689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2003616 0.8456966 0.6534281 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6487440737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.004368 -0.000568 -0.007319 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675679289 A.U. after 16 cycles NFock= 16 Conv=0.44D-09 -V/T= 2.0093 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 -0.017874880 0.005675912 0.007715328 2 6 0.019549116 0.003036310 -0.004688092 3 6 -0.008688005 -0.009762301 0.008242710 4 6 0.011887893 0.008797665 -0.008291826 5 1 -0.002994941 0.003031787 0.002564952 6 1 0.000153255 -0.007179251 -0.000362665 7 6 0.000949885 -0.001731703 -0.000492165 8 1 0.000214913 0.000089194 -0.001350993 9 1 -0.001651343 -0.000214559 0.000142475 10 6 0.000601747 -0.001034807 -0.002399710 11 1 0.000435770 -0.000279145 0.000517247 12 1 0.000461522 0.000217761 -0.000772265 13 1 0.000126560 0.000600593 -0.000197770 14 1 -0.001306717 0.000248965 -0.000567906 15 8 -0.000403245 0.002574473 0.000766194 16 6 0.003275851 -0.007955835 0.003034650 17 6 -0.002406623 0.007522851 -0.004141037 18 1 -0.000761975 -0.001669274 0.000355795 19 1 0.000159923 0.000801736 0.001074065 20 6 0.002038281 -0.000729684 -0.000826661 21 8 -0.000559934 0.000439719 -0.000833631 22 6 -0.003815234 -0.002194091 0.000239721 23 8 0.000608180 -0.000286314 0.000271584 ------------------------------------------------------------------- Cartesian Forces: Max 0.019549116 RMS 0.004888840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014853026 RMS 0.002283962 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03599 -0.00071 0.00322 0.00625 0.00742 Eigenvalues --- 0.01090 0.01310 0.01504 0.01976 0.02254 Eigenvalues --- 0.02305 0.02520 0.02687 0.03101 0.03241 Eigenvalues --- 0.03646 0.03673 0.04000 0.04049 0.04229 Eigenvalues --- 0.04317 0.04404 0.04644 0.05010 0.05994 Eigenvalues --- 0.06312 0.06877 0.07057 0.07858 0.08143 Eigenvalues --- 0.10047 0.10101 0.10759 0.11239 0.11528 Eigenvalues --- 0.13447 0.14425 0.17036 0.17925 0.19545 Eigenvalues --- 0.20657 0.21470 0.23645 0.23828 0.24860 Eigenvalues --- 0.25062 0.26471 0.27882 0.28049 0.28420 Eigenvalues --- 0.28981 0.29034 0.29302 0.29433 0.29537 Eigenvalues --- 0.29662 0.29706 0.29904 0.30035 0.34492 Eigenvalues --- 0.35692 0.75127 0.75984 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D80 1 -0.62902 -0.57463 0.13036 0.12797 -0.12618 D35 D1 D79 R19 D30 1 -0.11630 -0.11253 -0.11239 0.10611 0.10346 RFO step: Lambda0=8.823559122D-05 Lambda=-4.48019757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.06715039 RMS(Int)= 0.00258299 Iteration 2 RMS(Cart)= 0.00301101 RMS(Int)= 0.00075821 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00075820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58814 0.01485 0.00000 0.02450 0.02524 2.61338 R2 2.66774 -0.01042 0.00000 -0.01371 -0.01223 2.65551 R3 2.05600 0.00016 0.00000 -0.00007 -0.00007 2.05593 R4 2.86035 -0.00197 0.00000 -0.00170 -0.00223 2.85813 R5 2.05744 -0.00082 0.00000 -0.00147 -0.00147 2.05597 R6 4.73577 -0.00144 0.00000 -0.19682 -0.19699 4.53878 R7 2.68476 -0.01142 0.00000 -0.02744 -0.02677 2.65799 R8 2.85904 0.00428 0.00000 0.00601 0.00566 2.86470 R9 2.05449 0.00050 0.00000 0.00049 0.00049 2.05498 R10 3.94624 0.00050 0.00000 0.14982 0.14980 4.09604 R11 2.05913 -0.00215 0.00000 -0.00271 -0.00271 2.05642 R12 2.06539 -0.00004 0.00000 0.00081 0.00081 2.06620 R13 2.07657 0.00005 0.00000 -0.00046 -0.00046 2.07611 R14 2.93102 -0.00045 0.00000 0.00962 0.00849 2.93950 R15 2.06668 0.00005 0.00000 -0.00051 -0.00051 2.06617 R16 2.07367 0.00036 0.00000 0.00049 0.00049 2.07415 R17 2.62730 -0.00195 0.00000 0.00591 0.00548 2.63278 R18 2.66306 0.00128 0.00000 -0.00470 -0.00507 2.65798 R19 2.67823 -0.00826 0.00000 -0.01741 -0.01725 2.66098 R20 2.04628 -0.00001 0.00000 -0.00225 -0.00225 2.04403 R21 2.82496 0.00106 0.00000 -0.01152 -0.01145 2.81352 R22 2.03884 -0.00004 0.00000 0.00079 0.00079 2.03964 R23 2.77092 -0.00244 0.00000 0.01061 0.01082 2.78174 R24 2.27024 0.00050 0.00000 0.00079 0.00079 2.27103 R25 2.27372 0.00062 0.00000 -0.00106 -0.00106 2.27265 A1 2.08540 -0.00281 0.00000 -0.00762 -0.00835 2.07706 A2 2.05490 0.00632 0.00000 0.02599 0.02604 2.08094 A3 2.12419 -0.00355 0.00000 -0.02420 -0.02396 2.10023 A4 2.13279 -0.00082 0.00000 -0.01842 -0.02148 2.11131 A5 2.09412 0.00067 0.00000 -0.00974 -0.00969 2.08443 A6 1.59151 -0.00227 0.00000 0.03427 0.03480 1.62632 A7 2.02335 0.00000 0.00000 0.00717 0.00672 2.03007 A8 1.61362 0.00246 0.00000 0.05162 0.05187 1.66549 A9 1.75071 0.00040 0.00000 -0.01133 -0.01133 1.73939 A10 2.04717 0.00029 0.00000 0.02270 0.02059 2.06776 A11 2.05759 -0.00057 0.00000 0.01539 0.01573 2.07332 A12 1.71395 0.00053 0.00000 -0.02667 -0.02657 1.68738 A13 2.02098 -0.00012 0.00000 -0.00287 -0.00325 2.01773 A14 1.81417 0.00002 0.00000 -0.04225 -0.04182 1.77235 A15 1.71336 0.00011 0.00000 0.00887 0.00895 1.72231 A16 2.04627 0.00443 0.00000 0.01227 0.01162 2.05789 A17 2.16236 -0.00907 0.00000 -0.04845 -0.04809 2.11427 A18 2.05027 0.00457 0.00000 0.03193 0.03211 2.08238 A19 1.92011 0.00077 0.00000 0.00455 0.00572 1.92583 A20 1.88403 0.00075 0.00000 -0.01440 -0.01330 1.87072 A21 1.96400 -0.00217 0.00000 0.00576 0.00219 1.96619 A22 1.82221 -0.00021 0.00000 0.01152 0.01100 1.83321 A23 1.95520 0.00049 0.00000 -0.00497 -0.00397 1.95123 A24 1.91161 0.00054 0.00000 -0.00265 -0.00157 1.91004 A25 1.96257 0.00023 0.00000 0.01262 0.00916 1.97173 A26 1.94271 0.00078 0.00000 -0.00793 -0.00671 1.93600 A27 1.84632 -0.00050 0.00000 0.00362 0.00452 1.85084 A28 1.94816 -0.00107 0.00000 -0.00350 -0.00243 1.94573 A29 1.90623 0.00053 0.00000 0.00058 0.00147 1.90770 A30 1.85119 0.00005 0.00000 -0.00595 -0.00648 1.84472 A31 1.89950 -0.00147 0.00000 0.00121 0.00087 1.90037 A32 1.94939 0.00036 0.00000 -0.03656 -0.03772 1.91167 A33 1.63506 -0.00037 0.00000 -0.00672 -0.00580 1.62926 A34 1.79200 -0.00045 0.00000 -0.02810 -0.02780 1.76420 A35 2.17940 -0.00063 0.00000 0.00714 0.00549 2.18489 A36 1.84197 0.00052 0.00000 0.01612 0.01605 1.85802 A37 2.01981 0.00046 0.00000 0.02807 0.02713 2.04693 A38 1.76970 0.00045 0.00000 0.04908 0.04782 1.81753 A39 1.53628 0.00102 0.00000 0.01413 0.01509 1.55136 A40 1.73104 -0.00153 0.00000 0.02312 0.02365 1.75469 A41 2.23250 -0.00150 0.00000 -0.01059 -0.01282 2.21968 A42 1.88779 0.00169 0.00000 -0.00810 -0.00858 1.87921 A43 2.10838 -0.00029 0.00000 -0.01167 -0.01323 2.09514 A44 1.89558 -0.00034 0.00000 -0.00496 -0.00493 1.89065 A45 2.12997 0.00054 0.00000 -0.00353 -0.00358 2.12639 A46 2.25758 -0.00020 0.00000 0.00838 0.00834 2.26591 A47 1.88478 -0.00035 0.00000 0.00168 0.00199 1.88677 A48 2.10791 0.00004 0.00000 0.00363 0.00346 2.11137 A49 2.29008 0.00031 0.00000 -0.00509 -0.00525 2.28483 D1 -0.52633 -0.00085 0.00000 -0.05045 -0.04980 -0.57613 D2 2.89933 -0.00021 0.00000 0.03694 0.03665 2.93598 D3 1.10816 0.00058 0.00000 0.03118 0.03080 1.13896 D4 2.81816 -0.00024 0.00000 -0.01635 -0.01544 2.80272 D5 -0.03936 0.00040 0.00000 0.07104 0.07100 0.03165 D6 -1.83053 0.00119 0.00000 0.06528 0.06515 -1.76538 D7 0.00999 -0.00104 0.00000 -0.01674 -0.01678 -0.00679 D8 -2.89014 -0.00148 0.00000 -0.00096 -0.00158 -2.89171 D9 2.94037 -0.00049 0.00000 -0.04615 -0.04551 2.89486 D10 0.04024 -0.00092 0.00000 -0.03036 -0.03030 0.00994 D11 2.53729 -0.00027 0.00000 0.14471 0.14406 2.68135 D12 -1.76763 0.00028 0.00000 0.15290 0.15275 -1.61488 D13 0.34386 0.00010 0.00000 0.14343 0.14320 0.48706 D14 -0.87763 -0.00078 0.00000 0.05824 0.05785 -0.81978 D15 1.10064 -0.00023 0.00000 0.06644 0.06654 1.16718 D16 -3.07106 -0.00040 0.00000 0.05696 0.05699 -3.01406 D17 0.91498 0.00092 0.00000 0.07285 0.07326 0.98824 D18 2.89324 0.00147 0.00000 0.08105 0.08195 2.97520 D19 -1.27845 0.00129 0.00000 0.07157 0.07240 -1.20605 D20 -1.07761 0.00171 0.00000 0.06125 0.06198 -1.01562 D21 1.16223 0.00045 0.00000 0.05928 0.05964 1.22186 D22 -3.01098 0.00024 0.00000 0.05111 0.05067 -2.96032 D23 1.05694 0.00087 0.00000 0.04763 0.04855 1.10550 D24 -2.98641 -0.00039 0.00000 0.04566 0.04621 -2.94020 D25 -0.87643 -0.00060 0.00000 0.03750 0.03724 -0.83919 D26 3.09746 0.00148 0.00000 0.06505 0.06570 -3.12002 D27 -0.94589 0.00022 0.00000 0.06309 0.06335 -0.88254 D28 1.16408 0.00002 0.00000 0.05492 0.05439 1.21847 D29 0.65209 0.00135 0.00000 -0.01259 -0.01303 0.63906 D30 -2.71514 -0.00018 0.00000 -0.03859 -0.03925 -2.75438 D31 -3.08635 0.00064 0.00000 0.04628 0.04657 -3.03978 D32 -0.17039 -0.00090 0.00000 0.02029 0.02035 -0.15003 D33 -1.27452 0.00092 0.00000 0.04542 0.04561 -1.22892 D34 1.64144 -0.00062 0.00000 0.01942 0.01939 1.66083 D35 -0.77864 -0.00138 0.00000 0.11224 0.11252 -0.66613 D36 -2.97937 -0.00075 0.00000 0.11333 0.11396 -2.86541 D37 1.30071 -0.00092 0.00000 0.12223 0.12237 1.42308 D38 2.94737 -0.00052 0.00000 0.04862 0.04864 2.99601 D39 0.74664 0.00011 0.00000 0.04971 0.05008 0.79673 D40 -1.25646 -0.00006 0.00000 0.05861 0.05849 -1.19797 D41 1.09008 -0.00061 0.00000 0.06368 0.06303 1.15311 D42 -1.11065 0.00001 0.00000 0.06477 0.06447 -1.04618 D43 -3.11375 -0.00015 0.00000 0.07367 0.07288 -3.04087 D44 0.96257 0.00034 0.00000 0.05889 0.05775 1.02032 D45 -1.30555 0.00114 0.00000 0.06975 0.06938 -1.23617 D46 2.92850 0.00085 0.00000 0.04773 0.04784 2.97634 D47 -1.14708 -0.00017 0.00000 0.05781 0.05692 -1.09016 D48 2.86799 0.00062 0.00000 0.06867 0.06855 2.93654 D49 0.81885 0.00034 0.00000 0.04665 0.04701 0.86586 D50 3.05485 -0.00010 0.00000 0.07048 0.06964 3.12448 D51 0.78673 0.00070 0.00000 0.08134 0.08127 0.86800 D52 -1.26241 0.00042 0.00000 0.05932 0.05973 -1.20268 D53 0.28237 -0.00109 0.00000 -0.16745 -0.16758 0.11478 D54 2.48014 -0.00071 0.00000 -0.17090 -0.17130 2.30884 D55 -1.76164 -0.00095 0.00000 -0.17992 -0.17977 -1.94141 D56 -1.89190 -0.00082 0.00000 -0.17410 -0.17380 -2.06570 D57 0.30588 -0.00044 0.00000 -0.17755 -0.17752 0.12836 D58 2.34728 -0.00068 0.00000 -0.18658 -0.18598 2.16130 D59 2.37799 -0.00118 0.00000 -0.18370 -0.18400 2.19399 D60 -1.70742 -0.00080 0.00000 -0.18716 -0.18772 -1.89514 D61 0.33398 -0.00105 0.00000 -0.19618 -0.19618 0.13780 D62 -0.16993 0.00050 0.00000 0.03344 0.03370 -0.13623 D63 2.98226 0.00048 0.00000 0.04362 0.04406 3.02632 D64 0.13176 -0.00013 0.00000 -0.02162 -0.02203 0.10973 D65 -3.03731 0.00014 0.00000 -0.01408 -0.01448 -3.05179 D66 0.06425 0.00126 0.00000 -0.06531 -0.06551 -0.00126 D67 -1.61915 0.00001 0.00000 -0.12020 -0.11955 -1.73870 D68 1.87477 0.00026 0.00000 -0.02342 -0.02337 1.85140 D69 2.00486 0.00062 0.00000 -0.10274 -0.10331 1.90155 D70 0.32146 -0.00063 0.00000 -0.15762 -0.15735 0.16411 D71 -2.46781 -0.00039 0.00000 -0.06085 -0.06116 -2.52897 D72 -1.87018 0.00135 0.00000 -0.02470 -0.02489 -1.89507 D73 2.72961 0.00010 0.00000 -0.07958 -0.07893 2.65068 D74 -0.05966 0.00034 0.00000 0.01719 0.01726 -0.04241 D75 -1.90222 -0.00072 0.00000 0.01519 0.01606 -1.88617 D76 1.22775 -0.00070 0.00000 0.00393 0.00449 1.23224 D77 0.14177 -0.00032 0.00000 -0.03105 -0.03133 0.11045 D78 -3.01144 -0.00030 0.00000 -0.04232 -0.04289 -3.05433 D79 2.62773 -0.00020 0.00000 0.02898 0.02970 2.65743 D80 -0.52548 -0.00018 0.00000 0.01771 0.01813 -0.50735 D81 1.79760 0.00018 0.00000 0.06114 0.06037 1.85797 D82 -1.31261 -0.00013 0.00000 0.05232 0.05159 -1.26102 D83 -0.04004 -0.00016 0.00000 0.00117 0.00149 -0.03854 D84 3.13294 -0.00046 0.00000 -0.00766 -0.00729 3.12566 D85 -2.85911 0.00040 0.00000 0.08956 0.08953 -2.76959 D86 0.31387 0.00010 0.00000 0.08074 0.08075 0.39461 Item Value Threshold Converged? Maximum Force 0.014853 0.000015 NO RMS Force 0.002284 0.000010 NO Maximum Displacement 0.278668 0.000060 NO RMS Displacement 0.067028 0.000040 NO Predicted change in Energy=-3.242309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888882 1.167624 0.586833 2 6 0 0.402806 0.933326 0.151897 3 6 0 -0.479082 3.519249 0.262413 4 6 0 -1.358743 2.490686 0.645338 5 1 0 -1.436414 0.367737 1.080830 6 1 0 -2.267300 2.741658 1.189160 7 6 0 1.043624 1.816550 -0.895380 8 1 0 2.131490 1.807824 -0.785999 9 1 0 0.851723 1.352802 -1.872673 10 6 0 0.474006 3.264005 -0.888471 11 1 0 1.273927 4.009181 -0.905640 12 1 0 -0.106130 3.429994 -1.805314 13 1 0 -0.792857 4.552280 0.392537 14 1 0 0.840304 -0.054093 0.283373 15 8 0 3.065451 3.464166 1.234102 16 6 0 0.848955 3.363366 1.968345 17 6 0 1.383194 2.062053 2.031670 18 1 0 0.118923 3.771468 2.654260 19 1 0 1.053308 1.251598 2.663566 20 6 0 1.962884 4.256544 1.546369 21 8 0 1.991544 5.453186 1.439156 22 6 0 2.788426 2.134399 1.599267 23 8 0 3.629847 1.279826 1.509541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382939 0.000000 3 C 2.409009 2.734398 0.000000 4 C 1.405234 2.402479 1.406548 0.000000 5 H 1.087954 2.136712 3.393864 2.168547 0.000000 6 H 2.177250 3.387542 2.158988 1.088212 2.517460 7 C 2.520444 1.512455 2.560918 2.932514 3.486410 8 H 3.378930 2.152381 3.292905 3.833634 4.276545 9 H 3.018803 2.115744 3.320109 3.538548 3.863821 10 C 2.903238 2.553330 1.515934 2.511883 3.989513 11 H 3.870357 3.367212 2.162735 3.412084 4.955010 12 H 3.384285 3.212949 2.102986 2.908098 4.413264 13 H 3.391588 3.818945 1.087447 2.152744 4.289325 14 H 2.138870 1.087974 3.809198 3.382709 2.448943 15 O 4.618421 3.829621 3.675722 4.568129 5.466092 16 C 3.122489 3.066533 2.167531 2.717692 3.870967 17 C 2.837232 2.401818 2.953263 3.102235 3.424177 18 H 3.474180 3.794398 2.478337 2.803510 4.059573 19 H 2.844640 2.613987 3.640878 3.380322 3.079770 20 C 4.312158 3.927108 2.855757 3.868246 5.186017 21 O 5.233483 4.960872 3.350945 4.542134 6.143377 22 C 3.934752 3.037867 3.792308 4.270355 4.608595 23 O 4.613339 3.518104 4.842896 5.205676 5.165530 6 7 8 9 10 6 H 0.000000 7 C 4.020367 0.000000 8 H 4.911481 1.093386 0.000000 9 H 4.586071 1.098631 1.739456 0.000000 10 C 3.479102 1.555519 2.208668 2.182663 0.000000 11 H 4.305240 2.204717 2.365523 2.858279 1.093370 12 H 3.756505 2.180165 2.945740 2.288394 1.097594 13 H 2.467173 3.537741 4.180047 4.251174 2.214853 14 H 4.277134 2.220383 2.505485 2.574494 3.537960 15 O 5.381661 3.367064 2.774268 4.360104 3.355737 16 C 3.271803 3.260592 3.413359 4.335412 2.883029 17 C 3.807597 2.956890 2.926403 4.003672 3.286112 18 H 2.983468 4.156527 4.443164 5.184599 3.596462 19 H 3.926906 3.603521 3.656687 4.541844 4.123389 20 C 4.507431 3.572220 3.385942 4.621282 3.021645 21 O 5.054961 4.424221 4.273121 5.392638 3.537412 22 C 5.108554 3.060821 2.495538 4.051676 3.580697 23 O 6.084073 3.572152 2.791659 4.377519 4.432467 11 12 13 14 15 11 H 0.000000 12 H 1.746262 0.000000 13 H 2.500364 2.561575 0.000000 14 H 4.255817 4.170997 4.888538 0.000000 15 O 2.843431 4.392966 4.096190 4.270049 0.000000 16 C 2.976151 3.893216 2.567536 3.810279 2.337120 17 C 3.525768 4.337256 3.690960 2.798096 2.330671 18 H 3.750124 4.478286 2.560547 4.558115 3.285318 19 H 4.515769 5.104958 4.411394 2.723145 3.314746 20 C 2.558945 4.024647 3.002150 4.630004 1.393208 21 O 2.845733 4.361207 3.108044 5.743806 2.269696 22 C 3.476071 4.652762 4.486417 3.211892 1.406545 23 O 4.339682 5.437740 5.613998 3.326316 2.272829 16 17 18 19 20 16 C 0.000000 17 C 1.408132 0.000000 18 H 1.081653 2.215424 0.000000 19 H 2.232634 1.079330 2.687547 0.000000 20 C 1.488848 2.321067 2.205202 3.332440 0.000000 21 O 2.439856 3.495847 2.794881 4.475802 1.201776 22 C 2.325538 1.472034 3.304430 2.218717 2.277678 23 O 3.504997 2.435559 4.454801 2.823318 3.411887 21 22 23 21 O 0.000000 22 C 3.416870 0.000000 23 O 4.483963 1.202637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391053 -0.644339 -0.688463 2 6 0 1.531206 -1.350710 0.132648 3 6 0 1.320034 1.374859 0.072511 4 6 0 2.298247 0.757283 -0.727538 5 1 0 2.961699 -1.178536 -1.445193 6 1 0 2.783510 1.331662 -1.514185 7 6 0 1.057226 -0.770283 1.446409 8 1 0 0.088194 -1.195115 1.722066 9 1 0 1.751873 -1.116833 2.223815 10 6 0 1.024573 0.784866 1.437307 11 1 0 0.079588 1.167836 1.832016 12 1 0 1.803803 1.168070 2.108624 13 1 0 1.170629 2.448194 -0.017885 14 1 0 1.460810 -2.431494 0.029511 15 8 0 -2.057249 -0.039399 0.396186 16 6 0 -0.397401 0.708173 -1.069477 17 6 0 -0.412925 -0.699034 -1.118114 18 1 0 -0.174176 1.358255 -1.904664 19 1 0 -0.076263 -1.327401 -1.928525 20 6 0 -1.513189 1.111451 -0.170004 21 8 0 -1.925775 2.207174 0.100979 22 6 0 -1.480612 -1.165478 -0.218470 23 8 0 -1.861843 -2.275946 0.042030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1997670 0.8489937 0.6545658 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9355106467 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.016560 0.000975 -0.007919 Ang= -2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678566681 A.U. after 16 cycles NFock= 16 Conv=0.32D-09 -V/T= 2.0092 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 -0.006204194 0.002753666 0.003167032 2 6 0.007379386 0.001188197 -0.000427177 3 6 -0.003635032 -0.004785880 0.003819209 4 6 0.005917740 0.003854072 -0.003791037 5 1 -0.001113491 0.001066524 0.000397229 6 1 -0.000043738 -0.002329261 -0.000460656 7 6 0.000141554 -0.000716613 -0.000145383 8 1 0.000136253 -0.000211663 -0.000481740 9 1 -0.000601599 0.000027301 0.000136072 10 6 -0.000459445 -0.000234864 -0.001290080 11 1 0.000014034 0.000100598 0.000128146 12 1 0.000275319 0.000016045 -0.000281974 13 1 0.000362613 0.000268270 0.000528026 14 1 0.000071174 0.000317606 -0.000306024 15 8 -0.000596955 0.000655042 -0.000215227 16 6 0.001227216 -0.003852072 0.002090089 17 6 -0.001910643 0.003630450 -0.002215372 18 1 -0.000624205 -0.000566952 -0.000317201 19 1 0.000127111 0.000400644 0.000532888 20 6 0.000844109 -0.000472305 -0.000967876 21 8 -0.000250069 0.000088747 0.000009052 22 6 -0.001229191 -0.001031321 -0.000165975 23 8 0.000172053 -0.000166230 0.000257978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379386 RMS 0.002044893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006080400 RMS 0.000952217 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03339 0.00152 0.00198 0.00624 0.00666 Eigenvalues --- 0.01092 0.01316 0.01419 0.01974 0.02264 Eigenvalues --- 0.02334 0.02540 0.02677 0.03125 0.03260 Eigenvalues --- 0.03650 0.03695 0.04003 0.04051 0.04233 Eigenvalues --- 0.04328 0.04454 0.04698 0.05022 0.06005 Eigenvalues --- 0.06335 0.06876 0.07066 0.07867 0.08320 Eigenvalues --- 0.10059 0.10126 0.10816 0.11280 0.11553 Eigenvalues --- 0.13567 0.14488 0.17101 0.18028 0.19586 Eigenvalues --- 0.20691 0.21510 0.23788 0.24066 0.24869 Eigenvalues --- 0.25089 0.26575 0.27950 0.28081 0.28429 Eigenvalues --- 0.28991 0.29036 0.29313 0.29455 0.29540 Eigenvalues --- 0.29670 0.29715 0.29907 0.30063 0.34910 Eigenvalues --- 0.35980 0.75129 0.75985 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D71 D69 1 0.62164 0.58217 0.12235 -0.12084 -0.11375 D30 R19 D80 D35 D73 1 -0.11239 -0.11120 0.10967 0.10847 0.10643 RFO step: Lambda0=7.934339790D-05 Lambda=-1.64771483D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.03412426 RMS(Int)= 0.00084210 Iteration 2 RMS(Cart)= 0.00083401 RMS(Int)= 0.00046968 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00046968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61338 0.00492 0.00000 0.01913 0.01929 2.63267 R2 2.65551 -0.00402 0.00000 -0.00406 -0.00372 2.65179 R3 2.05593 -0.00004 0.00000 -0.00002 -0.00002 2.05592 R4 2.85813 -0.00083 0.00000 0.00266 0.00263 2.86075 R5 2.05597 -0.00030 0.00000 -0.00070 -0.00070 2.05527 R6 4.53878 -0.00164 0.00000 -0.17208 -0.17207 4.36671 R7 2.65799 -0.00608 0.00000 -0.03502 -0.03485 2.62314 R8 2.86470 0.00141 0.00000 -0.00119 -0.00115 2.86355 R9 2.05498 0.00021 0.00000 0.00080 0.00080 2.05578 R10 4.09604 -0.00051 0.00000 0.19694 0.19673 4.29277 R11 2.05642 -0.00073 0.00000 -0.00160 -0.00160 2.05482 R12 2.06620 0.00009 0.00000 -0.00048 -0.00048 2.06572 R13 2.07611 -0.00003 0.00000 -0.00143 -0.00143 2.07468 R14 2.93950 -0.00005 0.00000 0.00629 0.00629 2.94580 R15 2.06617 0.00008 0.00000 0.00094 0.00094 2.06711 R16 2.07415 0.00009 0.00000 0.00077 0.00077 2.07492 R17 2.63278 -0.00074 0.00000 0.00912 0.00903 2.64181 R18 2.65798 0.00026 0.00000 -0.00856 -0.00905 2.64893 R19 2.66098 -0.00405 0.00000 -0.02306 -0.02306 2.63793 R20 2.04403 0.00001 0.00000 -0.00375 -0.00375 2.04028 R21 2.81352 0.00029 0.00000 -0.01445 -0.01400 2.79951 R22 2.03964 -0.00003 0.00000 0.00173 0.00173 2.04137 R23 2.78174 -0.00100 0.00000 0.00804 0.00780 2.78955 R24 2.27103 0.00008 0.00000 0.00117 0.00117 2.27219 R25 2.27265 0.00022 0.00000 -0.00086 -0.00086 2.27179 A1 2.07706 -0.00107 0.00000 -0.01282 -0.01242 2.06463 A2 2.08094 0.00221 0.00000 0.02145 0.02120 2.10213 A3 2.10023 -0.00113 0.00000 -0.00608 -0.00625 2.09399 A4 2.11131 -0.00060 0.00000 -0.01558 -0.01696 2.09435 A5 2.08443 0.00067 0.00000 0.00846 0.00815 2.09258 A6 1.62632 -0.00096 0.00000 0.02810 0.02853 1.65484 A7 2.03007 -0.00017 0.00000 -0.01273 -0.01292 2.01715 A8 1.66549 0.00116 0.00000 0.04133 0.04176 1.70725 A9 1.73939 0.00008 0.00000 -0.01511 -0.01517 1.72421 A10 2.06776 0.00010 0.00000 0.00897 0.00788 2.07564 A11 2.07332 -0.00015 0.00000 0.01357 0.01287 2.08619 A12 1.68738 0.00011 0.00000 -0.02024 -0.02018 1.66721 A13 2.01773 -0.00009 0.00000 0.01342 0.01248 2.03021 A14 1.77235 0.00019 0.00000 -0.03282 -0.03259 1.73976 A15 1.72231 -0.00003 0.00000 -0.01598 -0.01575 1.70655 A16 2.05789 0.00196 0.00000 0.01438 0.01476 2.07265 A17 2.11427 -0.00325 0.00000 -0.02721 -0.02750 2.08677 A18 2.08238 0.00127 0.00000 0.01620 0.01604 2.09841 A19 1.92583 0.00017 0.00000 0.00599 0.00597 1.93180 A20 1.87072 0.00035 0.00000 -0.00893 -0.00895 1.86177 A21 1.96619 -0.00088 0.00000 0.00238 0.00239 1.96858 A22 1.83321 -0.00011 0.00000 0.00045 0.00048 1.83369 A23 1.95123 0.00034 0.00000 0.00277 0.00267 1.95391 A24 1.91004 0.00019 0.00000 -0.00350 -0.00346 1.90659 A25 1.97173 -0.00011 0.00000 -0.00487 -0.00477 1.96696 A26 1.93600 0.00025 0.00000 0.00250 0.00246 1.93846 A27 1.85084 -0.00006 0.00000 0.00063 0.00060 1.85144 A28 1.94573 -0.00033 0.00000 0.00601 0.00597 1.95170 A29 1.90770 0.00033 0.00000 -0.00177 -0.00178 1.90591 A30 1.84472 -0.00006 0.00000 -0.00277 -0.00275 1.84197 A31 1.90037 -0.00063 0.00000 -0.00413 -0.00451 1.89586 A32 1.91167 0.00026 0.00000 -0.03349 -0.03383 1.87784 A33 1.62926 -0.00012 0.00000 -0.04306 -0.04188 1.58738 A34 1.76420 -0.00066 0.00000 -0.02995 -0.02962 1.73458 A35 2.18489 -0.00021 0.00000 0.02656 0.02374 2.20863 A36 1.85802 0.00013 0.00000 0.00944 0.00812 1.86615 A37 2.04693 0.00040 0.00000 0.03444 0.03198 2.07892 A38 1.81753 0.00028 0.00000 0.03797 0.03763 1.85516 A39 1.55136 0.00064 0.00000 0.03788 0.03795 1.58931 A40 1.75469 -0.00118 0.00000 -0.02824 -0.02809 1.72660 A41 2.21968 -0.00077 0.00000 -0.00586 -0.00780 2.21188 A42 1.87921 0.00096 0.00000 -0.00133 -0.00091 1.87830 A43 2.09514 -0.00018 0.00000 -0.01717 -0.01734 2.07781 A44 1.89065 -0.00014 0.00000 -0.00253 -0.00197 1.88868 A45 2.12639 0.00035 0.00000 -0.00455 -0.00484 2.12155 A46 2.26591 -0.00021 0.00000 0.00721 0.00692 2.27283 A47 1.88677 -0.00034 0.00000 -0.00249 -0.00293 1.88384 A48 2.11137 0.00026 0.00000 0.00879 0.00900 2.12036 A49 2.28483 0.00007 0.00000 -0.00643 -0.00621 2.27862 D1 -0.57613 -0.00051 0.00000 -0.02995 -0.02970 -0.60583 D2 2.93598 -0.00016 0.00000 0.03429 0.03481 2.97080 D3 1.13896 0.00018 0.00000 0.03365 0.03376 1.17272 D4 2.80272 -0.00036 0.00000 -0.04102 -0.04096 2.76176 D5 0.03165 -0.00002 0.00000 0.02322 0.02356 0.05520 D6 -1.76538 0.00033 0.00000 0.02259 0.02250 -1.74288 D7 -0.00679 -0.00042 0.00000 0.00772 0.00780 0.00101 D8 -2.89171 -0.00053 0.00000 -0.00971 -0.00951 -2.90122 D9 2.89486 -0.00011 0.00000 0.02272 0.02283 2.91769 D10 0.00994 -0.00022 0.00000 0.00529 0.00552 0.01546 D11 2.68135 -0.00005 0.00000 0.06193 0.06173 2.74308 D12 -1.61488 0.00010 0.00000 0.06063 0.06040 -1.55448 D13 0.48706 0.00003 0.00000 0.05178 0.05163 0.53869 D14 -0.81978 -0.00021 0.00000 0.00393 0.00423 -0.81555 D15 1.16718 -0.00006 0.00000 0.00263 0.00291 1.17008 D16 -3.01406 -0.00013 0.00000 -0.00621 -0.00587 -3.01993 D17 0.98824 0.00047 0.00000 0.00598 0.00599 0.99423 D18 2.97520 0.00062 0.00000 0.00467 0.00467 2.97986 D19 -1.20605 0.00055 0.00000 -0.00417 -0.00411 -1.21015 D20 -1.01562 0.00092 0.00000 -0.00745 -0.00822 -1.02385 D21 1.22186 0.00036 0.00000 0.00457 0.00484 1.22670 D22 -2.96032 0.00020 0.00000 -0.00766 -0.00810 -2.96841 D23 1.10550 0.00031 0.00000 -0.01403 -0.01403 1.09147 D24 -2.94020 -0.00024 0.00000 -0.00200 -0.00097 -2.94117 D25 -0.83919 -0.00040 0.00000 -0.01424 -0.01391 -0.85310 D26 -3.12002 0.00044 0.00000 -0.02013 -0.02049 -3.14052 D27 -0.88254 -0.00011 0.00000 -0.00811 -0.00743 -0.88997 D28 1.21847 -0.00027 0.00000 -0.02034 -0.02037 1.19810 D29 0.63906 0.00090 0.00000 -0.00345 -0.00366 0.63540 D30 -2.75438 0.00032 0.00000 0.00707 0.00718 -2.74720 D31 -3.03978 0.00059 0.00000 0.07196 0.07190 -2.96788 D32 -0.15003 0.00001 0.00000 0.08247 0.08274 -0.06730 D33 -1.22892 0.00058 0.00000 0.04470 0.04448 -1.18444 D34 1.66083 0.00000 0.00000 0.05521 0.05532 1.71615 D35 -0.66613 -0.00075 0.00000 0.03000 0.03007 -0.63605 D36 -2.86541 -0.00043 0.00000 0.02377 0.02385 -2.84156 D37 1.42308 -0.00045 0.00000 0.02546 0.02556 1.44864 D38 2.99601 -0.00043 0.00000 -0.04315 -0.04328 2.95273 D39 0.79673 -0.00011 0.00000 -0.04939 -0.04950 0.74722 D40 -1.19797 -0.00013 0.00000 -0.04770 -0.04780 -1.24576 D41 1.15311 -0.00047 0.00000 -0.01102 -0.01104 1.14207 D42 -1.04618 -0.00015 0.00000 -0.01726 -0.01726 -1.06344 D43 -3.04087 -0.00016 0.00000 -0.01557 -0.01556 -3.05642 D44 1.02032 0.00013 0.00000 -0.01713 -0.01710 1.00322 D45 -1.23617 0.00033 0.00000 -0.01290 -0.01299 -1.24915 D46 2.97634 0.00007 0.00000 -0.03231 -0.03203 2.94432 D47 -1.09016 -0.00006 0.00000 -0.01184 -0.01196 -1.10212 D48 2.93654 0.00015 0.00000 -0.00760 -0.00784 2.92869 D49 0.86586 -0.00012 0.00000 -0.02701 -0.02688 0.83898 D50 3.12448 -0.00001 0.00000 -0.01167 -0.01181 3.11268 D51 0.86800 0.00020 0.00000 -0.00744 -0.00769 0.86031 D52 -1.20268 -0.00007 0.00000 -0.02684 -0.02673 -1.22941 D53 0.11478 -0.00035 0.00000 -0.05241 -0.05241 0.06237 D54 2.30884 -0.00036 0.00000 -0.04807 -0.04808 2.26076 D55 -1.94141 -0.00042 0.00000 -0.04902 -0.04905 -1.99045 D56 -2.06570 -0.00016 0.00000 -0.06445 -0.06442 -2.13012 D57 0.12836 -0.00018 0.00000 -0.06011 -0.06009 0.06827 D58 2.16130 -0.00024 0.00000 -0.06105 -0.06106 2.10024 D59 2.19399 -0.00034 0.00000 -0.06448 -0.06445 2.12954 D60 -1.89514 -0.00036 0.00000 -0.06014 -0.06012 -1.95525 D61 0.13780 -0.00042 0.00000 -0.06108 -0.06108 0.07671 D62 -0.13623 0.00001 0.00000 -0.00800 -0.00799 -0.14422 D63 3.02632 0.00006 0.00000 -0.01408 -0.01393 3.01239 D64 0.10973 0.00013 0.00000 0.03322 0.03299 0.14272 D65 -3.05179 0.00012 0.00000 0.02709 0.02678 -3.02501 D66 -0.00126 0.00046 0.00000 0.01252 0.01272 0.01146 D67 -1.73870 -0.00033 0.00000 -0.06576 -0.06524 -1.80394 D68 1.85140 -0.00040 0.00000 -0.00387 -0.00359 1.84782 D69 1.90155 0.00038 0.00000 -0.05916 -0.05973 1.84182 D70 0.16411 -0.00040 0.00000 -0.13744 -0.13769 0.02642 D71 -2.52897 -0.00047 0.00000 -0.07555 -0.07604 -2.60501 D72 -1.89507 0.00103 0.00000 0.05676 0.05688 -1.83819 D73 2.65068 0.00025 0.00000 -0.02152 -0.02109 2.62959 D74 -0.04241 0.00018 0.00000 0.04037 0.04057 -0.00184 D75 -1.88617 -0.00012 0.00000 0.02492 0.02502 -1.86114 D76 1.23224 -0.00017 0.00000 0.03143 0.03144 1.26368 D77 0.11045 -0.00006 0.00000 -0.02099 -0.02126 0.08918 D78 -3.05433 -0.00011 0.00000 -0.01447 -0.01484 -3.06918 D79 2.65743 0.00027 0.00000 0.08171 0.08232 2.73974 D80 -0.50735 0.00023 0.00000 0.08823 0.08874 -0.41862 D81 1.85797 -0.00008 0.00000 -0.01733 -0.01762 1.84034 D82 -1.26102 -0.00007 0.00000 -0.01062 -0.01089 -1.27191 D83 -0.03854 -0.00021 0.00000 -0.04715 -0.04718 -0.08573 D84 3.12566 -0.00020 0.00000 -0.04044 -0.04045 3.08520 D85 -2.76959 -0.00007 0.00000 0.00645 0.00644 -2.76315 D86 0.39461 -0.00006 0.00000 0.01316 0.01317 0.40778 Item Value Threshold Converged? Maximum Force 0.006080 0.000015 NO RMS Force 0.000952 0.000010 NO Maximum Displacement 0.123417 0.000060 NO RMS Displacement 0.034210 0.000040 NO Predicted change in Energy=-9.605554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872394 1.179915 0.605923 2 6 0 0.446049 0.972903 0.206280 3 6 0 -0.523849 3.526216 0.227177 4 6 0 -1.366056 2.493445 0.615642 5 1 0 -1.430720 0.385724 1.096999 6 1 0 -2.299736 2.711882 1.128367 7 6 0 1.053999 1.839919 -0.875573 8 1 0 2.144446 1.844832 -0.799144 9 1 0 0.837284 1.347601 -1.832645 10 6 0 0.464729 3.282967 -0.895213 11 1 0 1.251105 4.043332 -0.898205 12 1 0 -0.092728 3.432708 -1.829249 13 1 0 -0.833179 4.557557 0.382477 14 1 0 0.905613 -0.003905 0.338668 15 8 0 3.053833 3.420041 1.185366 16 6 0 0.872502 3.352198 2.010503 17 6 0 1.372557 2.049042 2.029227 18 1 0 0.116844 3.760302 2.664814 19 1 0 1.063551 1.247838 2.684606 20 6 0 1.971377 4.229061 1.543336 21 8 0 2.017726 5.425783 1.436289 22 6 0 2.776008 2.102431 1.574768 23 8 0 3.602042 1.233637 1.484766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393147 0.000000 3 C 2.402096 2.731400 0.000000 4 C 1.403268 2.400698 1.388105 0.000000 5 H 1.087944 2.158801 3.382558 2.162955 0.000000 6 H 2.158050 3.378406 2.151526 1.087364 2.483382 7 C 2.518218 1.513845 2.559152 2.916759 3.489921 8 H 3.393766 2.157704 3.316652 3.840044 4.301879 9 H 2.982906 2.109663 3.292706 3.487374 3.827775 10 C 2.909319 2.559303 1.515326 2.501560 3.994453 11 H 3.869213 3.360883 2.164337 3.397560 4.954909 12 H 3.407788 3.237947 2.103212 2.912228 4.431395 13 H 3.385253 3.810146 1.087873 2.144500 4.274551 14 H 2.152711 1.087603 3.810190 3.387323 2.487032 15 O 4.557321 3.707780 3.705294 4.551767 5.415358 16 C 3.120309 3.016311 2.271636 2.773849 3.865138 17 C 2.796602 2.310764 3.004294 3.113795 3.390286 18 H 3.446161 3.731268 2.531276 2.828962 4.029985 19 H 2.841377 2.568852 3.708072 3.425659 3.079793 20 C 4.273531 3.836263 2.907304 3.874460 5.152157 21 O 5.202855 4.879675 3.395572 4.552148 6.116298 22 C 3.885941 2.928704 3.838258 4.269603 4.568579 23 O 4.560245 3.415085 4.884713 5.198509 5.118400 6 7 8 9 10 6 H 0.000000 7 C 4.002953 0.000000 8 H 4.921161 1.093133 0.000000 9 H 4.524351 1.097875 1.738975 0.000000 10 C 3.473224 1.558850 2.213348 2.182480 0.000000 11 H 4.299794 2.212327 2.375136 2.882948 1.093869 12 H 3.760050 2.182076 2.930428 2.283113 1.098000 13 H 2.472582 3.539730 4.197780 4.242762 2.222979 14 H 4.274739 2.212711 2.499430 2.558484 3.538414 15 O 5.400504 3.277742 2.691941 4.279777 3.324313 16 C 3.354291 3.263337 3.432799 4.334679 2.935005 17 C 3.838833 2.929689 2.938911 3.961388 3.301374 18 H 3.049543 4.135272 4.447381 5.154347 3.608693 19 H 3.984596 3.609090 3.696113 4.524014 4.161182 20 C 4.551532 3.521463 3.346896 4.581073 3.018543 21 O 5.108870 4.374002 4.223320 5.358259 3.526947 22 C 5.131656 3.006394 2.469957 3.992353 3.582804 23 O 6.094524 3.525806 2.777479 4.319964 4.439232 11 12 13 14 15 11 H 0.000000 12 H 1.745162 0.000000 13 H 2.499763 2.589457 0.000000 14 H 4.246098 4.184120 4.881829 0.000000 15 O 2.824817 4.357627 4.128854 4.129788 0.000000 16 C 3.013568 3.960032 2.648152 3.749608 2.333165 17 C 3.544264 4.353095 3.724205 2.700115 2.327752 18 H 3.749902 4.510859 2.597542 4.494704 3.306123 19 H 4.548241 5.146409 4.455516 2.663688 3.305663 20 C 2.552334 4.033489 3.053037 4.528254 1.397987 21 O 2.819352 4.369223 3.161012 5.650051 2.271449 22 C 3.493998 4.646140 4.524979 3.076195 1.401755 23 O 4.370337 5.428622 5.651077 3.180532 2.273881 16 17 18 19 20 16 C 0.000000 17 C 1.395930 0.000000 18 H 1.079671 2.215670 0.000000 19 H 2.217937 1.080247 2.684980 0.000000 20 C 1.481438 2.312393 2.217373 3.318785 0.000000 21 O 2.437419 3.488581 2.810063 4.463627 1.202393 22 C 2.318431 1.476164 3.317814 2.212370 2.273978 23 O 3.495010 2.435556 4.463536 2.807803 3.411021 21 22 23 21 O 0.000000 22 C 3.411574 0.000000 23 O 4.481796 1.202179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338925 -0.729800 -0.681043 2 6 0 1.404294 -1.376270 0.124811 3 6 0 1.416184 1.354674 0.076307 4 6 0 2.340809 0.673291 -0.703192 5 1 0 2.901173 -1.286003 -1.428130 6 1 0 2.894739 1.196856 -1.478694 7 6 0 0.993134 -0.764565 1.447116 8 1 0 0.013086 -1.136896 1.756659 9 1 0 1.694153 -1.144870 2.201614 10 6 0 1.047282 0.793294 1.434607 11 1 0 0.117231 1.235496 1.803407 12 1 0 1.829135 1.133016 2.126634 13 1 0 1.294988 2.428245 -0.051061 14 1 0 1.270835 -2.452604 0.043729 15 8 0 -2.020642 0.013178 0.419562 16 6 0 -0.402094 0.696450 -1.115723 17 6 0 -0.423393 -0.699318 -1.116529 18 1 0 -0.116849 1.335545 -1.937844 19 1 0 -0.136744 -1.349351 -1.930299 20 6 0 -1.470954 1.143488 -0.192492 21 8 0 -1.858830 2.251404 0.067937 22 6 0 -1.496091 -1.130343 -0.198597 23 8 0 -1.901819 -2.230185 0.067800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984717 0.8591164 0.6615238 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7490188762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.006588 0.001187 0.015441 Ang= 1.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679118850 A.U. after 15 cycles NFock= 15 Conv=0.44D-09 -V/T= 2.0092 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 0.002354047 -0.000286483 -0.002768058 2 6 -0.000611975 -0.000551179 0.000699139 3 6 0.001988167 0.002879669 -0.000677144 4 6 -0.002675995 -0.002409092 0.001518752 5 1 0.000681182 0.000460565 0.000590215 6 1 -0.000042658 0.000146526 0.000618759 7 6 -0.000739182 0.000583961 -0.000729841 8 1 -0.000062298 0.000233361 -0.000217429 9 1 -0.000519735 0.000002929 -0.000037463 10 6 0.000088886 -0.000281277 -0.000226313 11 1 -0.000037627 -0.000391059 0.000419738 12 1 0.000297741 0.000032905 -0.000128761 13 1 -0.000060555 -0.000201541 -0.000769004 14 1 -0.000531166 -0.000194508 0.000622225 15 8 0.000534382 -0.000199810 0.001212118 16 6 0.000866391 0.001149454 -0.000507288 17 6 -0.000640319 -0.002809666 0.001211224 18 1 -0.000113124 -0.000065843 0.000446591 19 1 -0.000454844 0.000272182 0.000058253 20 6 -0.000477011 0.001661626 0.000127129 21 8 -0.000116980 -0.000292670 -0.000367740 22 6 0.000189064 0.000052033 -0.001272239 23 8 0.000083606 0.000207917 0.000177138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879669 RMS 0.000985016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002893989 RMS 0.000464548 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02998 0.00073 0.00206 0.00576 0.00742 Eigenvalues --- 0.01028 0.01328 0.01507 0.01885 0.02342 Eigenvalues --- 0.02378 0.02581 0.02648 0.03124 0.03249 Eigenvalues --- 0.03610 0.03731 0.04027 0.04052 0.04196 Eigenvalues --- 0.04337 0.04536 0.04689 0.05035 0.06030 Eigenvalues --- 0.06319 0.06877 0.07082 0.07865 0.08413 Eigenvalues --- 0.10120 0.10141 0.10855 0.11351 0.11468 Eigenvalues --- 0.13618 0.14474 0.17128 0.18013 0.19597 Eigenvalues --- 0.20678 0.21498 0.23806 0.24103 0.24851 Eigenvalues --- 0.25078 0.26639 0.27956 0.28105 0.28432 Eigenvalues --- 0.28994 0.29039 0.29321 0.29461 0.29543 Eigenvalues --- 0.29678 0.29726 0.29908 0.30072 0.35066 Eigenvalues --- 0.36485 0.75128 0.75986 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D30 D80 1 0.63855 0.54392 -0.13597 -0.13003 0.12980 D35 D79 D69 R19 D4 1 0.11545 0.11498 -0.11344 -0.11279 0.11143 RFO step: Lambda0=4.516668343D-06 Lambda=-5.26732819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03157125 RMS(Int)= 0.00065800 Iteration 2 RMS(Cart)= 0.00073677 RMS(Int)= 0.00019417 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 -0.00229 0.00000 0.00168 0.00184 2.63450 R2 2.65179 0.00014 0.00000 -0.00293 -0.00266 2.64913 R3 2.05592 -0.00042 0.00000 -0.00028 -0.00028 2.05563 R4 2.86075 0.00068 0.00000 0.00060 0.00052 2.86127 R5 2.05527 0.00003 0.00000 0.00003 0.00003 2.05531 R6 4.36671 0.00036 0.00000 -0.10455 -0.10464 4.26207 R7 2.62314 0.00289 0.00000 0.01210 0.01220 2.63534 R8 2.86355 0.00007 0.00000 -0.00140 -0.00144 2.86211 R9 2.05578 -0.00028 0.00000 -0.00091 -0.00091 2.05487 R10 4.29277 0.00047 0.00000 0.05340 0.05343 4.34620 R11 2.05482 0.00036 0.00000 0.00050 0.00050 2.05532 R12 2.06572 -0.00008 0.00000 0.00042 0.00042 2.06614 R13 2.07468 0.00013 0.00000 0.00004 0.00004 2.07472 R14 2.94580 -0.00027 0.00000 -0.00138 -0.00154 2.94426 R15 2.06711 -0.00030 0.00000 -0.00110 -0.00110 2.06601 R16 2.07492 -0.00004 0.00000 0.00027 0.00027 2.07519 R17 2.64181 0.00040 0.00000 0.00703 0.00682 2.64863 R18 2.64893 0.00015 0.00000 -0.00525 -0.00533 2.64360 R19 2.63793 0.00171 0.00000 0.01061 0.01068 2.64860 R20 2.04028 0.00032 0.00000 0.00066 0.00066 2.04095 R21 2.79951 0.00020 0.00000 -0.00698 -0.00704 2.79247 R22 2.04137 -0.00004 0.00000 0.00016 0.00016 2.04153 R23 2.78955 0.00063 0.00000 0.01111 0.01127 2.80082 R24 2.27219 -0.00026 0.00000 -0.00045 -0.00045 2.27174 R25 2.27179 -0.00011 0.00000 -0.00037 -0.00037 2.27142 A1 2.06463 0.00127 0.00000 0.00295 0.00276 2.06739 A2 2.10213 -0.00083 0.00000 -0.00548 -0.00559 2.09654 A3 2.09399 -0.00050 0.00000 -0.00364 -0.00376 2.09023 A4 2.09435 -0.00030 0.00000 -0.01268 -0.01339 2.08096 A5 2.09258 -0.00034 0.00000 -0.01190 -0.01192 2.08066 A6 1.65484 -0.00044 0.00000 0.01577 0.01602 1.67086 A7 2.01715 0.00061 0.00000 0.00888 0.00879 2.02594 A8 1.70725 0.00071 0.00000 0.02726 0.02724 1.73450 A9 1.72421 -0.00018 0.00000 -0.00609 -0.00618 1.71803 A10 2.07564 -0.00039 0.00000 0.01151 0.01090 2.08654 A11 2.08619 0.00031 0.00000 0.00336 0.00352 2.08971 A12 1.66721 -0.00064 0.00000 -0.01433 -0.01414 1.65306 A13 2.03021 0.00002 0.00000 -0.00597 -0.00577 2.02444 A14 1.73976 0.00080 0.00000 -0.02327 -0.02317 1.71659 A15 1.70655 -0.00001 0.00000 0.01806 0.01796 1.72451 A16 2.07265 -0.00104 0.00000 -0.00439 -0.00452 2.06813 A17 2.08677 0.00062 0.00000 0.00294 0.00297 2.08974 A18 2.09841 0.00040 0.00000 -0.00135 -0.00133 2.09709 A19 1.93180 0.00008 0.00000 0.00334 0.00363 1.93543 A20 1.86177 -0.00013 0.00000 -0.00542 -0.00511 1.85666 A21 1.96858 0.00031 0.00000 -0.00049 -0.00144 1.96713 A22 1.83369 0.00017 0.00000 0.00726 0.00712 1.84081 A23 1.95391 -0.00042 0.00000 -0.00510 -0.00473 1.94917 A24 1.90659 0.00000 0.00000 0.00090 0.00109 1.90768 A25 1.96696 0.00005 0.00000 0.00396 0.00303 1.96999 A26 1.93846 -0.00003 0.00000 -0.00652 -0.00618 1.93228 A27 1.85144 0.00013 0.00000 0.00723 0.00746 1.85890 A28 1.95170 -0.00007 0.00000 -0.00208 -0.00176 1.94994 A29 1.90591 -0.00014 0.00000 0.00060 0.00078 1.90669 A30 1.84197 0.00007 0.00000 -0.00299 -0.00312 1.83885 A31 1.89586 0.00057 0.00000 0.00394 0.00376 1.89962 A32 1.87784 -0.00028 0.00000 -0.01911 -0.01929 1.85854 A33 1.58738 0.00005 0.00000 0.00410 0.00415 1.59153 A34 1.73458 0.00019 0.00000 0.00803 0.00803 1.74261 A35 2.20863 -0.00010 0.00000 -0.00462 -0.00473 2.20390 A36 1.86615 0.00043 0.00000 0.00887 0.00908 1.87523 A37 2.07892 -0.00031 0.00000 -0.00030 -0.00039 2.07852 A38 1.85516 0.00004 0.00000 0.02046 0.02028 1.87544 A39 1.58931 -0.00016 0.00000 0.00414 0.00437 1.59369 A40 1.72660 0.00038 0.00000 0.02655 0.02670 1.75330 A41 2.21188 0.00020 0.00000 -0.01182 -0.01216 2.19972 A42 1.87830 -0.00067 0.00000 -0.01053 -0.01095 1.86736 A43 2.07781 0.00039 0.00000 -0.00233 -0.00297 2.07484 A44 1.88868 -0.00040 0.00000 -0.00276 -0.00288 1.88580 A45 2.12155 0.00016 0.00000 -0.00315 -0.00309 2.11846 A46 2.27283 0.00024 0.00000 0.00585 0.00591 2.27875 A47 1.88384 0.00014 0.00000 0.00392 0.00414 1.88798 A48 2.12036 -0.00022 0.00000 0.00045 0.00033 2.12069 A49 2.27862 0.00009 0.00000 -0.00417 -0.00430 2.27432 D1 -0.60583 -0.00018 0.00000 -0.02830 -0.02804 -0.63387 D2 2.97080 -0.00024 0.00000 0.01048 0.01030 2.98109 D3 1.17272 0.00032 0.00000 0.01063 0.01057 1.18328 D4 2.76176 0.00021 0.00000 0.00276 0.00300 2.76476 D5 0.05520 0.00015 0.00000 0.04154 0.04133 0.09654 D6 -1.74288 0.00070 0.00000 0.04169 0.04160 -1.70128 D7 0.00101 0.00018 0.00000 0.00347 0.00346 0.00447 D8 -2.90122 0.00024 0.00000 0.01667 0.01666 -2.88456 D9 2.91769 -0.00025 0.00000 -0.02769 -0.02770 2.88999 D10 0.01546 -0.00019 0.00000 -0.01449 -0.01451 0.00095 D11 2.74308 0.00003 0.00000 0.06712 0.06696 2.81003 D12 -1.55448 0.00019 0.00000 0.07437 0.07434 -1.48014 D13 0.53869 0.00029 0.00000 0.07164 0.07150 0.61019 D14 -0.81555 -0.00013 0.00000 0.02525 0.02504 -0.79051 D15 1.17008 0.00003 0.00000 0.03249 0.03242 1.20251 D16 -3.01993 0.00013 0.00000 0.02976 0.02958 -2.99035 D17 0.99423 0.00019 0.00000 0.03494 0.03501 1.02924 D18 2.97986 0.00036 0.00000 0.04219 0.04239 3.02225 D19 -1.21015 0.00045 0.00000 0.03946 0.03955 -1.17060 D20 -1.02385 -0.00049 0.00000 0.01733 0.01741 -1.00644 D21 1.22670 -0.00033 0.00000 0.01158 0.01155 1.23825 D22 -2.96841 0.00007 0.00000 0.01294 0.01266 -2.95575 D23 1.09147 -0.00077 0.00000 0.01261 0.01275 1.10421 D24 -2.94117 -0.00061 0.00000 0.00686 0.00688 -2.93429 D25 -0.85310 -0.00020 0.00000 0.00822 0.00800 -0.84510 D26 -3.14052 0.00000 0.00000 0.02710 0.02721 -3.11331 D27 -0.88997 0.00016 0.00000 0.02135 0.02134 -0.86862 D28 1.19810 0.00057 0.00000 0.02271 0.02246 1.22056 D29 0.63540 -0.00010 0.00000 -0.02060 -0.02074 0.61465 D30 -2.74720 -0.00013 0.00000 -0.03329 -0.03339 -2.78059 D31 -2.96788 -0.00024 0.00000 -0.00096 -0.00097 -2.96886 D32 -0.06730 -0.00027 0.00000 -0.01365 -0.01362 -0.08092 D33 -1.18444 -0.00057 0.00000 0.01232 0.01230 -1.17213 D34 1.71615 -0.00060 0.00000 -0.00037 -0.00034 1.71581 D35 -0.63605 0.00021 0.00000 0.06387 0.06395 -0.57210 D36 -2.84156 0.00029 0.00000 0.06878 0.06889 -2.77267 D37 1.44864 0.00015 0.00000 0.07150 0.07150 1.52014 D38 2.95273 0.00026 0.00000 0.04260 0.04269 2.99542 D39 0.74722 0.00034 0.00000 0.04751 0.04762 0.79484 D40 -1.24576 0.00020 0.00000 0.05024 0.05023 -1.19553 D41 1.14207 -0.00017 0.00000 0.03634 0.03632 1.17838 D42 -1.06344 -0.00010 0.00000 0.04125 0.04125 -1.02219 D43 -3.05642 -0.00024 0.00000 0.04398 0.04386 -3.01256 D44 1.00322 -0.00022 0.00000 0.01840 0.01836 1.02158 D45 -1.24915 -0.00005 0.00000 0.02700 0.02699 -1.22216 D46 2.94432 0.00024 0.00000 0.02558 0.02559 2.96991 D47 -1.10212 0.00018 0.00000 0.01510 0.01508 -1.08705 D48 2.92869 0.00035 0.00000 0.02370 0.02371 2.95240 D49 0.83898 0.00064 0.00000 0.02228 0.02231 0.86129 D50 3.11268 -0.00004 0.00000 0.02226 0.02226 3.13494 D51 0.86031 0.00013 0.00000 0.03086 0.03090 0.89120 D52 -1.22941 0.00042 0.00000 0.02944 0.02950 -1.19991 D53 0.06237 -0.00008 0.00000 -0.08464 -0.08469 -0.02231 D54 2.26076 -0.00014 0.00000 -0.09194 -0.09201 2.16876 D55 -1.99045 -0.00018 0.00000 -0.09647 -0.09638 -2.08684 D56 -2.13012 -0.00009 0.00000 -0.08464 -0.08462 -2.21474 D57 0.06827 -0.00015 0.00000 -0.09194 -0.09194 -0.02367 D58 2.10024 -0.00019 0.00000 -0.09646 -0.09632 2.00392 D59 2.12954 -0.00005 0.00000 -0.09112 -0.09126 2.03829 D60 -1.95525 -0.00011 0.00000 -0.09842 -0.09858 -2.05383 D61 0.07671 -0.00015 0.00000 -0.10294 -0.10295 -0.02624 D62 -0.14422 0.00043 0.00000 0.02326 0.02329 -0.12093 D63 3.01239 0.00031 0.00000 0.02654 0.02662 3.03902 D64 0.14272 -0.00037 0.00000 -0.01742 -0.01750 0.12522 D65 -3.02501 0.00001 0.00000 -0.01010 -0.01014 -3.03515 D66 0.01146 0.00011 0.00000 -0.02040 -0.02055 -0.00908 D67 -1.80394 0.00019 0.00000 -0.03742 -0.03731 -1.84126 D68 1.84782 0.00029 0.00000 0.01357 0.01338 1.86119 D69 1.84182 -0.00011 0.00000 -0.03355 -0.03361 1.80822 D70 0.02642 -0.00004 0.00000 -0.05057 -0.05037 -0.02396 D71 -2.60501 0.00006 0.00000 0.00042 0.00032 -2.60469 D72 -1.83819 -0.00016 0.00000 -0.02536 -0.02536 -1.86355 D73 2.62959 -0.00008 0.00000 -0.04238 -0.04213 2.58746 D74 -0.00184 0.00002 0.00000 0.00861 0.00856 0.00672 D75 -1.86114 -0.00021 0.00000 -0.00516 -0.00500 -1.86614 D76 1.26368 -0.00008 0.00000 -0.00893 -0.00885 1.25483 D77 0.08918 -0.00031 0.00000 -0.02012 -0.02007 0.06911 D78 -3.06918 -0.00018 0.00000 -0.02389 -0.02393 -3.09311 D79 2.73974 -0.00030 0.00000 -0.01452 -0.01441 2.72534 D80 -0.41862 -0.00017 0.00000 -0.01830 -0.01827 -0.43688 D81 1.84034 0.00026 0.00000 0.03483 0.03465 1.87499 D82 -1.27191 -0.00017 0.00000 0.02650 0.02631 -1.24560 D83 -0.08573 0.00026 0.00000 0.00504 0.00516 -0.08056 D84 3.08520 -0.00017 0.00000 -0.00329 -0.00318 3.08202 D85 -2.76315 0.00038 0.00000 0.05443 0.05449 -2.70866 D86 0.40778 -0.00005 0.00000 0.04610 0.04614 0.45393 Item Value Threshold Converged? Maximum Force 0.002894 0.000015 NO RMS Force 0.000465 0.000010 NO Maximum Displacement 0.154848 0.000060 NO RMS Displacement 0.031540 0.000040 NO Predicted change in Energy=-3.073627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869514 1.184444 0.616091 2 6 0 0.454149 0.981246 0.228539 3 6 0 -0.534024 3.527463 0.200043 4 6 0 -1.375798 2.491633 0.604112 5 1 0 -1.411381 0.400306 1.140309 6 1 0 -2.307124 2.714135 1.119921 7 6 0 1.034764 1.821938 -0.888902 8 1 0 2.127661 1.803402 -0.863297 9 1 0 0.755342 1.325211 -1.827284 10 6 0 0.483796 3.279294 -0.893738 11 1 0 1.289586 4.016695 -0.846625 12 1 0 -0.028971 3.469245 -1.846055 13 1 0 -0.846828 4.560171 0.334527 14 1 0 0.905876 0.002762 0.374930 15 8 0 3.061931 3.447443 1.222433 16 6 0 0.871381 3.346466 2.011579 17 6 0 1.371558 2.037244 1.997722 18 1 0 0.107720 3.731810 2.670958 19 1 0 1.075804 1.236875 2.660337 20 6 0 1.962659 4.242191 1.575203 21 8 0 2.000154 5.440023 1.480485 22 6 0 2.785058 2.118215 1.559348 23 8 0 3.617204 1.257218 1.454544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394119 0.000000 3 C 2.403203 2.731395 0.000000 4 C 1.401859 2.402296 1.394560 0.000000 5 H 1.087795 2.156158 3.381266 2.159263 0.000000 6 H 2.158825 3.379659 2.156748 1.087628 2.481244 7 C 2.509517 1.514117 2.560413 2.913484 3.481718 8 H 3.399228 2.160715 3.344794 3.860204 4.302085 9 H 2.937695 2.106047 3.259207 3.437147 3.789029 10 C 2.915378 2.557618 1.514564 2.514370 4.002201 11 H 3.850051 3.326843 2.158800 3.396280 4.931673 12 H 3.462512 3.275284 2.108313 2.961922 4.499757 13 H 3.387525 3.809524 1.087390 2.152054 4.274632 14 H 2.146285 1.087621 3.811485 3.384234 2.472555 15 O 4.576579 3.724310 3.739329 4.581412 5.413161 16 C 3.106838 2.991250 2.299910 2.785950 3.827528 17 C 2.767412 2.255388 3.013908 3.113933 3.340579 18 H 3.415632 3.694729 2.561057 2.830322 3.968560 19 H 2.822402 2.522983 3.727115 3.436980 3.032560 20 C 4.276788 3.837039 2.938593 3.892655 5.131604 21 O 5.205009 4.882437 3.423372 4.567065 6.095329 22 C 3.888130 2.914942 3.853569 4.285398 4.553779 23 O 4.564968 3.403552 4.894944 5.213164 5.110745 6 7 8 9 10 6 H 0.000000 7 C 3.999950 0.000000 8 H 4.942662 1.093354 0.000000 9 H 4.471445 1.097895 1.743903 0.000000 10 C 3.487616 1.558036 2.209406 2.182586 0.000000 11 H 4.301196 2.209905 2.366710 2.913965 1.093287 12 H 3.815388 2.182039 2.896879 2.283064 1.098143 13 H 2.481362 3.540493 4.228729 4.207771 2.218072 14 H 4.269652 2.218848 2.503651 2.573184 3.538832 15 O 5.419871 3.348046 2.815316 4.373214 3.339646 16 C 3.361219 3.280803 3.496312 4.340023 2.931826 17 C 3.842058 2.914170 2.968468 3.939210 3.269763 18 H 3.045135 4.144832 4.504429 5.142501 3.612930 19 H 3.999922 3.597371 3.720666 4.499915 4.141666 20 C 4.557771 3.576371 3.452710 4.641476 3.034778 21 O 5.110099 4.431310 4.328347 5.424257 3.550356 22 C 5.145729 3.024110 2.529919 4.027143 3.558307 23 O 6.110012 3.532655 2.808816 4.354914 4.406979 11 12 13 14 15 11 H 0.000000 12 H 1.742743 0.000000 13 H 2.500950 2.571760 0.000000 14 H 4.213204 4.221755 4.882989 0.000000 15 O 2.783210 4.355430 4.159920 4.151225 0.000000 16 C 2.965372 3.963212 2.690320 3.722925 2.330548 17 C 3.466303 4.334366 3.748681 2.643754 2.333902 18 H 3.721741 4.526702 2.656361 4.451359 3.302492 19 H 4.480166 5.148939 4.488897 2.602882 3.301345 20 C 2.523713 4.033490 3.087653 4.531028 1.401596 21 O 2.818902 4.366598 3.192595 5.655396 2.272517 22 C 3.410187 4.619612 4.544660 3.067461 1.398935 23 O 4.281110 5.392737 5.664937 3.176560 2.271407 16 17 18 19 20 16 C 0.000000 17 C 1.401581 0.000000 18 H 1.080023 2.218577 0.000000 19 H 2.216540 1.080333 2.676191 0.000000 20 C 1.477712 2.321576 2.214038 3.316014 0.000000 21 O 2.437041 3.498795 2.813632 4.462390 1.202156 22 C 2.318463 1.482130 3.317755 2.215961 2.277689 23 O 3.494966 2.438526 4.463154 2.813017 3.414988 21 22 23 21 O 0.000000 22 C 3.414191 0.000000 23 O 4.484571 1.201984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338663 -0.695007 -0.707188 2 6 0 1.403361 -1.362937 0.081892 3 6 0 1.422870 1.368156 0.117474 4 6 0 2.346801 0.706736 -0.691026 5 1 0 2.874258 -1.229113 -1.488959 6 1 0 2.887995 1.251935 -1.460962 7 6 0 1.035971 -0.792587 1.435508 8 1 0 0.085544 -1.203358 1.786762 9 1 0 1.792386 -1.159399 2.141666 10 6 0 1.030197 0.765368 1.450275 11 1 0 0.068986 1.163294 1.786440 12 1 0 1.765470 1.123126 2.183284 13 1 0 1.300228 2.444792 0.026736 14 1 0 1.283120 -2.437807 -0.032639 15 8 0 -2.046852 0.002893 0.399733 16 6 0 -0.408439 0.700991 -1.103503 17 6 0 -0.401000 -0.700560 -1.098073 18 1 0 -0.120124 1.338341 -1.926369 19 1 0 -0.124744 -1.337846 -1.925521 20 6 0 -1.489940 1.141714 -0.198103 21 8 0 -1.885862 2.245248 0.067675 22 6 0 -1.489828 -1.135966 -0.191659 23 8 0 -1.885418 -2.239318 0.074589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992495 0.8546195 0.6580344 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8992943749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005502 -0.000526 -0.003933 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679303293 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -V/T= 2.0092 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 -0.000068877 0.000796125 0.000267955 2 6 0.001042350 -0.000369999 0.001345354 3 6 0.001024248 -0.001286274 0.001614095 4 6 0.001283703 0.000875143 -0.000265636 5 1 -0.000107143 0.000077348 -0.000228894 6 1 -0.000154713 0.000049517 -0.000293573 7 6 -0.000526962 0.000218229 -0.000706807 8 1 0.000006701 -0.000066116 0.000130822 9 1 0.000024714 0.000205767 -0.000138124 10 6 -0.000595251 -0.000071021 -0.000633783 11 1 0.000020835 0.000124871 -0.000024229 12 1 0.000061061 -0.000079624 -0.000026478 13 1 -0.000159409 -0.000065776 0.000260430 14 1 0.000294758 0.000118150 -0.000169369 15 8 -0.000322956 -0.000244822 -0.000108524 16 6 -0.001225793 -0.000420024 -0.000437193 17 6 -0.000630465 0.000380121 -0.000460673 18 1 -0.000206180 -0.000009430 0.000008324 19 1 0.000121361 0.000103742 0.000262647 20 6 0.000313951 -0.000116223 -0.000218201 21 8 -0.000103707 -0.000003424 0.000026403 22 6 -0.000065212 -0.000048709 -0.000205710 23 8 -0.000027014 -0.000167572 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614095 RMS 0.000493872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655168 RMS 0.000256344 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02561 0.00145 0.00277 0.00600 0.00783 Eigenvalues --- 0.01003 0.01309 0.01543 0.01862 0.02354 Eigenvalues --- 0.02370 0.02552 0.02678 0.03127 0.03325 Eigenvalues --- 0.03600 0.03762 0.04016 0.04048 0.04173 Eigenvalues --- 0.04338 0.04525 0.04730 0.04978 0.06127 Eigenvalues --- 0.06333 0.06877 0.07096 0.07876 0.08511 Eigenvalues --- 0.10110 0.10208 0.10919 0.11402 0.11457 Eigenvalues --- 0.13680 0.14572 0.17235 0.18041 0.19727 Eigenvalues --- 0.20685 0.21572 0.24097 0.24146 0.24841 Eigenvalues --- 0.25089 0.26738 0.27979 0.28179 0.28433 Eigenvalues --- 0.29000 0.29065 0.29323 0.29465 0.29541 Eigenvalues --- 0.29688 0.29732 0.29908 0.30077 0.35538 Eigenvalues --- 0.36719 0.75130 0.75990 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D1 1 0.61189 0.56212 -0.13706 0.12872 0.12487 D80 R19 D4 D79 D13 1 0.12414 -0.11637 0.11400 0.11257 -0.11176 RFO step: Lambda0=8.079284935D-05 Lambda=-1.19062093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01062865 RMS(Int)= 0.00007874 Iteration 2 RMS(Cart)= 0.00008721 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00000 0.00000 -0.00581 -0.00577 2.62873 R2 2.64913 -0.00045 0.00000 0.00283 0.00286 2.65199 R3 2.05563 -0.00011 0.00000 -0.00040 -0.00040 2.05523 R4 2.86127 0.00047 0.00000 0.00077 0.00075 2.86202 R5 2.05531 -0.00001 0.00000 -0.00028 -0.00028 2.05502 R6 4.26207 -0.00087 0.00000 0.06168 0.06166 4.32373 R7 2.63534 -0.00166 0.00000 -0.00623 -0.00623 2.62911 R8 2.86211 0.00008 0.00000 -0.00070 -0.00070 2.86142 R9 2.05487 0.00002 0.00000 0.00004 0.00004 2.05491 R10 4.34620 -0.00133 0.00000 -0.01319 -0.01319 4.33301 R11 2.05532 0.00000 0.00000 0.00042 0.00042 2.05574 R12 2.06614 0.00001 0.00000 0.00018 0.00018 2.06632 R13 2.07472 0.00002 0.00000 0.00004 0.00004 2.07477 R14 2.94426 -0.00017 0.00000 0.00010 0.00009 2.94435 R15 2.06601 0.00010 0.00000 0.00024 0.00024 2.06626 R16 2.07519 -0.00002 0.00000 -0.00025 -0.00025 2.07494 R17 2.64863 -0.00002 0.00000 -0.00255 -0.00260 2.64603 R18 2.64360 -0.00021 0.00000 0.00132 0.00130 2.64491 R19 2.64860 -0.00043 0.00000 -0.00546 -0.00543 2.64317 R20 2.04095 0.00015 0.00000 0.00010 0.00010 2.04105 R21 2.79247 0.00005 0.00000 0.00277 0.00276 2.79523 R22 2.04153 0.00005 0.00000 -0.00047 -0.00047 2.04106 R23 2.80082 -0.00025 0.00000 -0.00438 -0.00434 2.79648 R24 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R25 2.27142 0.00010 0.00000 0.00039 0.00039 2.27181 A1 2.06739 0.00001 0.00000 0.00270 0.00272 2.07011 A2 2.09654 0.00012 0.00000 0.00096 0.00094 2.09749 A3 2.09023 -0.00011 0.00000 -0.00249 -0.00251 2.08772 A4 2.08096 -0.00040 0.00000 0.00400 0.00384 2.08480 A5 2.08066 0.00039 0.00000 0.00487 0.00480 2.08546 A6 1.67086 -0.00047 0.00000 -0.01329 -0.01325 1.65761 A7 2.02594 -0.00003 0.00000 0.00117 0.00112 2.02706 A8 1.73450 0.00051 0.00000 -0.00815 -0.00815 1.72634 A9 1.71803 0.00007 0.00000 -0.00018 -0.00017 1.71787 A10 2.08654 0.00006 0.00000 -0.00133 -0.00139 2.08515 A11 2.08971 -0.00012 0.00000 -0.00262 -0.00261 2.08711 A12 1.65306 -0.00030 0.00000 -0.00016 -0.00017 1.65290 A13 2.02444 -0.00003 0.00000 0.00257 0.00261 2.02705 A14 1.71659 0.00057 0.00000 0.01255 0.01257 1.72916 A15 1.72451 -0.00006 0.00000 -0.00919 -0.00922 1.71528 A16 2.06813 0.00030 0.00000 0.00003 0.00000 2.06813 A17 2.08974 -0.00009 0.00000 -0.00031 -0.00030 2.08943 A18 2.09709 -0.00018 0.00000 0.00149 0.00150 2.09858 A19 1.93543 -0.00009 0.00000 -0.00236 -0.00233 1.93310 A20 1.85666 0.00024 0.00000 0.00209 0.00213 1.85879 A21 1.96713 -0.00012 0.00000 0.00180 0.00170 1.96883 A22 1.84081 0.00000 0.00000 -0.00163 -0.00164 1.83917 A23 1.94917 0.00003 0.00000 0.00071 0.00075 1.94992 A24 1.90768 -0.00003 0.00000 -0.00077 -0.00075 1.90693 A25 1.96999 -0.00010 0.00000 -0.00024 -0.00032 1.96967 A26 1.93228 -0.00001 0.00000 0.00143 0.00146 1.93375 A27 1.85890 0.00011 0.00000 -0.00181 -0.00180 1.85711 A28 1.94994 -0.00002 0.00000 -0.00004 -0.00001 1.94993 A29 1.90669 0.00007 0.00000 -0.00050 -0.00048 1.90621 A30 1.83885 -0.00003 0.00000 0.00113 0.00112 1.83997 A31 1.89962 0.00004 0.00000 -0.00054 -0.00057 1.89906 A32 1.85854 0.00018 0.00000 0.00706 0.00703 1.86558 A33 1.59153 0.00005 0.00000 -0.00389 -0.00386 1.58766 A34 1.74261 -0.00032 0.00000 -0.00818 -0.00821 1.73440 A35 2.20390 0.00001 0.00000 0.00262 0.00259 2.20649 A36 1.87523 -0.00015 0.00000 -0.00218 -0.00211 1.87312 A37 2.07852 0.00019 0.00000 0.00204 0.00200 2.08052 A38 1.87544 -0.00005 0.00000 -0.00820 -0.00823 1.86721 A39 1.59369 0.00029 0.00000 -0.00419 -0.00413 1.58956 A40 1.75330 -0.00046 0.00000 -0.01595 -0.01593 1.73737 A41 2.19972 -0.00012 0.00000 0.00629 0.00617 2.20589 A42 1.86736 0.00029 0.00000 0.00373 0.00360 1.87096 A43 2.07484 -0.00010 0.00000 0.00528 0.00509 2.07993 A44 1.88580 -0.00005 0.00000 0.00039 0.00037 1.88617 A45 2.11846 0.00014 0.00000 0.00165 0.00165 2.12012 A46 2.27875 -0.00010 0.00000 -0.00206 -0.00206 2.27669 A47 1.88798 -0.00014 0.00000 -0.00081 -0.00074 1.88724 A48 2.12069 0.00022 0.00000 -0.00053 -0.00057 2.12013 A49 2.27432 -0.00008 0.00000 0.00129 0.00126 2.27558 D1 -0.63387 -0.00016 0.00000 0.01250 0.01254 -0.62133 D2 2.98109 -0.00005 0.00000 -0.01109 -0.01112 2.96998 D3 1.18328 0.00006 0.00000 -0.00407 -0.00407 1.17921 D4 2.76476 -0.00020 0.00000 0.00779 0.00782 2.77258 D5 0.09654 -0.00010 0.00000 -0.01580 -0.01584 0.08070 D6 -1.70128 0.00002 0.00000 -0.00879 -0.00879 -1.71007 D7 0.00447 0.00002 0.00000 0.00122 0.00122 0.00570 D8 -2.88456 -0.00006 0.00000 -0.00431 -0.00431 -2.88887 D9 2.88999 0.00009 0.00000 0.00643 0.00643 2.89642 D10 0.00095 0.00001 0.00000 0.00090 0.00090 0.00185 D11 2.81003 -0.00010 0.00000 -0.02765 -0.02767 2.78237 D12 -1.48014 -0.00003 0.00000 -0.02957 -0.02958 -1.50972 D13 0.61019 0.00002 0.00000 -0.02811 -0.02813 0.58206 D14 -0.79051 -0.00009 0.00000 -0.00382 -0.00383 -0.79434 D15 1.20251 -0.00001 0.00000 -0.00575 -0.00575 1.19676 D16 -2.99035 0.00003 0.00000 -0.00428 -0.00430 -2.99464 D17 1.02924 0.00026 0.00000 -0.00814 -0.00815 1.02109 D18 3.02225 0.00034 0.00000 -0.01007 -0.01006 3.01219 D19 -1.17060 0.00038 0.00000 -0.00861 -0.00861 -1.17922 D20 -1.00644 0.00023 0.00000 -0.00537 -0.00536 -1.01180 D21 1.23825 0.00020 0.00000 -0.00261 -0.00264 1.23560 D22 -2.95575 0.00011 0.00000 -0.00024 -0.00031 -2.95606 D23 1.10421 -0.00019 0.00000 -0.00635 -0.00630 1.09792 D24 -2.93429 -0.00022 0.00000 -0.00359 -0.00358 -2.93787 D25 -0.84510 -0.00031 0.00000 -0.00122 -0.00125 -0.84635 D26 -3.11331 -0.00008 0.00000 -0.00728 -0.00725 -3.12056 D27 -0.86862 -0.00010 0.00000 -0.00451 -0.00453 -0.87316 D28 1.22056 -0.00020 0.00000 -0.00215 -0.00220 1.21836 D29 0.61465 0.00034 0.00000 0.00128 0.00127 0.61593 D30 -2.78059 0.00043 0.00000 0.00657 0.00657 -2.77403 D31 -2.96886 0.00011 0.00000 -0.00157 -0.00157 -2.97043 D32 -0.08092 0.00021 0.00000 0.00372 0.00372 -0.07719 D33 -1.17213 -0.00017 0.00000 -0.01300 -0.01302 -1.18515 D34 1.71581 -0.00007 0.00000 -0.00772 -0.00772 1.70808 D35 -0.57210 -0.00027 0.00000 -0.01701 -0.01700 -0.58910 D36 -2.77267 -0.00015 0.00000 -0.01791 -0.01791 -2.79058 D37 1.52014 -0.00017 0.00000 -0.01895 -0.01896 1.50118 D38 2.99542 -0.00003 0.00000 -0.01303 -0.01301 2.98240 D39 0.79484 0.00009 0.00000 -0.01393 -0.01391 0.78093 D40 -1.19553 0.00007 0.00000 -0.01498 -0.01497 -1.21050 D41 1.17838 -0.00026 0.00000 -0.00997 -0.00997 1.16841 D42 -1.02219 -0.00014 0.00000 -0.01087 -0.01087 -1.03306 D43 -3.01256 -0.00016 0.00000 -0.01192 -0.01193 -3.02449 D44 1.02158 0.00018 0.00000 -0.00234 -0.00238 1.01919 D45 -1.22216 0.00011 0.00000 -0.00547 -0.00549 -1.22765 D46 2.96991 -0.00006 0.00000 -0.00573 -0.00575 2.96415 D47 -1.08705 0.00007 0.00000 -0.00325 -0.00327 -1.09032 D48 2.95240 0.00000 0.00000 -0.00638 -0.00637 2.94603 D49 0.86129 -0.00016 0.00000 -0.00664 -0.00664 0.85464 D50 3.13494 -0.00003 0.00000 -0.00682 -0.00682 3.12812 D51 0.89120 -0.00010 0.00000 -0.00995 -0.00992 0.88128 D52 -1.19991 -0.00026 0.00000 -0.01021 -0.01019 -1.21010 D53 -0.02231 -0.00004 0.00000 0.02799 0.02798 0.00567 D54 2.16876 -0.00016 0.00000 0.02969 0.02968 2.19844 D55 -2.08684 -0.00016 0.00000 0.03074 0.03075 -2.05609 D56 -2.21474 0.00015 0.00000 0.02917 0.02917 -2.18558 D57 -0.02367 0.00004 0.00000 0.03087 0.03087 0.00720 D58 2.00392 0.00003 0.00000 0.03192 0.03193 2.03585 D59 2.03829 0.00016 0.00000 0.03122 0.03120 2.06949 D60 -2.05383 0.00004 0.00000 0.03292 0.03290 -2.02093 D61 -0.02624 0.00004 0.00000 0.03397 0.03397 0.00773 D62 -0.12093 -0.00008 0.00000 0.00173 0.00173 -0.11920 D63 3.03902 0.00002 0.00000 0.00325 0.00326 3.04228 D64 0.12522 0.00003 0.00000 -0.00595 -0.00595 0.11927 D65 -3.03515 -0.00003 0.00000 -0.00824 -0.00824 -3.04339 D66 -0.00908 -0.00001 0.00000 0.00600 0.00595 -0.00313 D67 -1.84126 -0.00029 0.00000 0.01521 0.01522 -1.82604 D68 1.86119 -0.00042 0.00000 -0.01383 -0.01388 1.84731 D69 1.80822 0.00022 0.00000 0.00796 0.00794 1.81616 D70 -0.02396 -0.00007 0.00000 0.01717 0.01720 -0.00675 D71 -2.60469 -0.00019 0.00000 -0.01187 -0.01190 -2.61659 D72 -1.86355 0.00034 0.00000 0.01313 0.01311 -1.85044 D73 2.58746 0.00005 0.00000 0.02234 0.02238 2.60984 D74 0.00672 -0.00007 0.00000 -0.00670 -0.00672 0.00000 D75 -1.86614 0.00007 0.00000 -0.00032 -0.00032 -1.86646 D76 1.25483 -0.00003 0.00000 -0.00197 -0.00197 1.25285 D77 0.06911 0.00009 0.00000 0.00342 0.00343 0.07254 D78 -3.09311 -0.00001 0.00000 0.00177 0.00178 -3.09133 D79 2.72534 0.00015 0.00000 0.00849 0.00850 2.73383 D80 -0.43688 0.00004 0.00000 0.00684 0.00685 -0.43004 D81 1.87499 -0.00011 0.00000 -0.00627 -0.00627 1.86872 D82 -1.24560 -0.00005 0.00000 -0.00368 -0.00368 -1.24929 D83 -0.08056 0.00003 0.00000 0.00795 0.00797 -0.07259 D84 3.08202 0.00009 0.00000 0.01053 0.01056 3.09258 D85 -2.70866 -0.00007 0.00000 -0.01907 -0.01910 -2.72776 D86 0.45393 0.00000 0.00000 -0.01648 -0.01651 0.43742 Item Value Threshold Converged? Maximum Force 0.001655 0.000015 NO RMS Force 0.000256 0.000010 NO Maximum Displacement 0.047141 0.000060 NO RMS Displacement 0.010648 0.000040 NO Predicted change in Energy=-2.020655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866526 1.183446 0.611049 2 6 0 0.450451 0.974049 0.215092 3 6 0 -0.526909 3.526527 0.207706 4 6 0 -1.367940 2.494186 0.610884 5 1 0 -1.412614 0.399130 1.130157 6 1 0 -2.297305 2.716084 1.130947 7 6 0 1.040231 1.825726 -0.889701 8 1 0 2.132785 1.813592 -0.847090 9 1 0 0.780288 1.333009 -1.835790 10 6 0 0.479499 3.279394 -0.896313 11 1 0 1.280995 4.022462 -0.864443 12 1 0 -0.047800 3.459069 -1.842519 13 1 0 -0.837426 4.558806 0.350674 14 1 0 0.904175 -0.003483 0.360564 15 8 0 3.057625 3.441183 1.217137 16 6 0 0.870197 3.348405 2.017099 17 6 0 1.371490 2.042618 2.016447 18 1 0 0.104611 3.741083 2.669979 19 1 0 1.069275 1.239908 2.672882 20 6 0 1.961812 4.239448 1.567243 21 8 0 1.997674 5.436330 1.460749 22 6 0 2.779161 2.114562 1.565678 23 8 0 3.607257 1.249895 1.456746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391063 0.000000 3 C 2.401677 2.733209 0.000000 4 C 1.403373 2.402917 1.391263 0.000000 5 H 1.087583 2.153807 3.378757 2.158911 0.000000 6 H 2.160186 3.379888 2.154877 1.087853 2.480112 7 C 2.510079 1.514517 2.559873 2.915112 3.483023 8 H 3.393983 2.159470 3.334773 3.852787 4.298844 9 H 2.953199 2.108023 3.270498 3.456795 3.804969 10 C 2.911515 2.559430 1.514196 2.510224 3.997824 11 H 3.853431 3.338865 2.159623 3.395449 4.935837 12 H 3.445108 3.264558 2.106542 2.948382 4.479145 13 H 3.385513 3.811495 1.087410 2.147513 4.270988 14 H 2.146375 1.087472 3.812130 3.385781 2.474244 15 O 4.567677 3.726687 3.724932 4.566176 5.407835 16 C 3.111307 3.010147 2.292932 2.777838 3.833552 17 C 2.778855 2.288020 3.012881 3.111912 3.352282 18 H 3.424004 3.715179 2.551008 2.821884 3.980160 19 H 2.828722 2.548403 3.722032 3.430024 3.040836 20 C 4.272347 3.843873 2.924095 3.879150 5.130871 21 O 5.197370 4.884416 3.404554 4.550367 6.092023 22 C 3.881923 2.923653 3.842894 4.272492 4.550095 23 O 4.553498 3.403413 4.882057 5.197723 5.101918 6 7 8 9 10 6 H 0.000000 7 C 4.001862 0.000000 8 H 4.934858 1.093452 0.000000 9 H 4.492884 1.097919 1.742910 0.000000 10 C 3.483926 1.558081 2.210058 2.182088 0.000000 11 H 4.300283 2.210035 2.367479 2.902995 1.093417 12 H 3.801816 2.181624 2.907477 2.281645 1.098013 13 H 2.477034 3.540318 4.218174 4.219406 2.219496 14 H 4.270716 2.219837 2.503931 2.574010 3.540815 15 O 5.404486 3.334417 2.786649 4.353277 3.337600 16 C 3.349353 3.285871 3.486167 4.349099 2.940302 17 C 3.833761 2.932997 2.971846 3.961413 3.287771 18 H 3.031245 4.149132 4.494272 5.153379 3.615541 19 H 3.986292 3.610543 3.721608 4.518883 4.152890 20 C 4.544345 3.565381 3.426808 4.628609 3.031182 21 O 5.094640 4.413363 4.297512 5.402448 3.537368 22 C 5.130431 3.022613 2.515916 4.021978 3.564643 23 O 6.092594 3.525197 2.792755 4.340444 4.408926 11 12 13 14 15 11 H 0.000000 12 H 1.743485 0.000000 13 H 2.500376 2.577407 0.000000 14 H 4.225028 4.212967 4.883416 0.000000 15 O 2.797726 4.359527 4.143821 4.151720 0.000000 16 C 2.987706 3.968831 2.675447 3.739040 2.330963 17 C 3.496784 4.348832 3.739694 2.673361 2.331937 18 H 3.735664 4.523870 2.633492 4.471518 3.304690 19 H 4.505563 5.153773 4.476968 2.630607 3.304291 20 C 2.534500 4.034106 3.068837 4.536203 1.400217 21 O 2.814102 4.359485 3.168613 5.656652 2.272324 22 C 3.433668 4.627658 4.531033 3.074733 1.399624 23 O 4.299598 5.396762 5.650442 3.174779 2.271839 16 17 18 19 20 16 C 0.000000 17 C 1.398705 0.000000 18 H 1.080078 2.217402 0.000000 19 H 2.217080 1.080085 2.680758 0.000000 20 C 1.479172 2.318691 2.216661 3.319081 0.000000 21 O 2.437244 3.495453 2.814211 4.465551 1.202145 22 C 2.317389 1.479833 3.319377 2.216896 2.276666 23 O 3.494172 2.437279 4.466148 2.814327 3.414254 21 22 23 21 O 0.000000 22 C 3.414070 0.000000 23 O 4.485199 1.202189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336689 -0.697016 -0.701210 2 6 0 1.413394 -1.366138 0.095571 3 6 0 1.411827 1.367049 0.106454 4 6 0 2.334120 0.706352 -0.698823 5 1 0 2.877675 -1.232200 -1.478223 6 1 0 2.871308 1.247901 -1.474436 7 6 0 1.030316 -0.784259 1.440350 8 1 0 0.072245 -1.188288 1.778723 9 1 0 1.772155 -1.151336 2.161705 10 6 0 1.033883 0.773802 1.447351 11 1 0 0.080170 1.179112 1.796228 12 1 0 1.783196 1.130277 2.166440 13 1 0 1.283417 2.442060 0.004849 14 1 0 1.292065 -2.441315 -0.013380 15 8 0 -2.040297 -0.000335 0.403463 16 6 0 -0.412916 0.700026 -1.111302 17 6 0 -0.411589 -0.698678 -1.112307 18 1 0 -0.123981 1.342170 -1.930288 19 1 0 -0.126849 -1.338583 -1.934516 20 6 0 -1.487747 1.138756 -0.194676 21 8 0 -1.878076 2.242660 0.077709 22 6 0 -1.486789 -1.137909 -0.195286 23 8 0 -1.875193 -2.242539 0.077099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966714 0.8571258 0.6601722 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1410692554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000978 -0.000589 -0.000529 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679325470 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0092 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 -0.000488425 0.000063217 0.000243282 2 6 0.000414455 -0.000192834 -0.000040587 3 6 -0.000059480 0.000342344 0.000562028 4 6 0.000162681 -0.000032190 -0.000509391 5 1 0.000049052 -0.000088868 0.000093893 6 1 0.000150895 -0.000000597 -0.000058927 7 6 -0.000030952 -0.000040598 -0.000116850 8 1 -0.000041612 -0.000017790 -0.000069203 9 1 -0.000084728 0.000028807 0.000003558 10 6 -0.000166769 -0.000168047 -0.000207204 11 1 0.000033226 0.000021820 0.000067907 12 1 0.000046978 0.000026054 -0.000009489 13 1 0.000009674 0.000074242 -0.000110575 14 1 0.000171313 0.000038129 -0.000109688 15 8 -0.000163815 0.000005306 -0.000084335 16 6 0.000041077 -0.000492049 0.000204344 17 6 -0.000034632 0.000769085 0.000236198 18 1 -0.000025842 -0.000027861 0.000027103 19 1 -0.000117066 -0.000049444 -0.000022076 20 6 -0.000021057 0.000044040 -0.000198525 21 8 0.000023303 0.000044485 0.000079787 22 6 0.000052807 -0.000343405 -0.000117326 23 8 0.000078918 -0.000003843 0.000136073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769085 RMS 0.000197006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317006 RMS 0.000077433 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02631 0.00129 0.00280 0.00644 0.00722 Eigenvalues --- 0.01018 0.01325 0.01570 0.01850 0.02351 Eigenvalues --- 0.02374 0.02472 0.02689 0.03138 0.03294 Eigenvalues --- 0.03589 0.03783 0.04008 0.04045 0.04155 Eigenvalues --- 0.04336 0.04501 0.04720 0.04966 0.06118 Eigenvalues --- 0.06331 0.06875 0.07101 0.07873 0.08560 Eigenvalues --- 0.10074 0.10206 0.10990 0.11438 0.11485 Eigenvalues --- 0.13700 0.14537 0.17215 0.18037 0.19739 Eigenvalues --- 0.20683 0.21565 0.24061 0.24140 0.24827 Eigenvalues --- 0.25083 0.26772 0.27976 0.28180 0.28433 Eigenvalues --- 0.29000 0.29065 0.29322 0.29463 0.29538 Eigenvalues --- 0.29682 0.29733 0.29906 0.30076 0.35605 Eigenvalues --- 0.36771 0.75131 0.75990 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 D73 1 0.60283 0.56087 -0.14679 0.14666 0.13665 D79 R19 D1 D4 D86 1 0.12931 -0.12867 0.12719 0.12009 -0.11617 RFO step: Lambda0=6.679171800D-07 Lambda=-1.47834846D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311671 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62873 0.00032 0.00000 0.00192 0.00192 2.63065 R2 2.65199 -0.00002 0.00000 -0.00040 -0.00039 2.65160 R3 2.05523 0.00008 0.00000 0.00033 0.00033 2.05556 R4 2.86202 0.00007 0.00000 -0.00047 -0.00047 2.86155 R5 2.05502 0.00002 0.00000 0.00008 0.00008 2.05511 R6 4.32373 0.00016 0.00000 0.00210 0.00211 4.32584 R7 2.62911 -0.00015 0.00000 0.00094 0.00094 2.63005 R8 2.86142 0.00012 0.00000 0.00103 0.00103 2.86244 R9 2.05491 0.00005 0.00000 0.00020 0.00020 2.05511 R10 4.33301 0.00003 0.00000 -0.00996 -0.00996 4.32305 R11 2.05574 -0.00016 0.00000 -0.00039 -0.00039 2.05535 R12 2.06632 -0.00004 0.00000 0.00004 0.00004 2.06636 R13 2.07477 0.00000 0.00000 0.00002 0.00002 2.07478 R14 2.94435 0.00007 0.00000 -0.00006 -0.00006 2.94428 R15 2.06626 0.00004 0.00000 0.00015 0.00015 2.06641 R16 2.07494 -0.00001 0.00000 -0.00015 -0.00015 2.07479 R17 2.64603 -0.00002 0.00000 -0.00048 -0.00048 2.64555 R18 2.64491 0.00003 0.00000 0.00105 0.00105 2.64595 R19 2.64317 -0.00029 0.00000 -0.00086 -0.00086 2.64231 R20 2.04105 0.00002 0.00000 0.00013 0.00013 2.04119 R21 2.79523 0.00004 0.00000 0.00119 0.00119 2.79642 R22 2.04106 0.00006 0.00000 0.00021 0.00021 2.04128 R23 2.79648 0.00002 0.00000 -0.00078 -0.00078 2.79569 R24 2.27172 0.00004 0.00000 0.00003 0.00003 2.27176 R25 2.27181 0.00004 0.00000 -0.00013 -0.00013 2.27168 A1 2.07011 -0.00013 0.00000 -0.00154 -0.00154 2.06857 A2 2.09749 -0.00001 0.00000 -0.00020 -0.00019 2.09729 A3 2.08772 0.00013 0.00000 0.00196 0.00196 2.08968 A4 2.08480 -0.00008 0.00000 0.00060 0.00060 2.08539 A5 2.08546 0.00009 0.00000 0.00109 0.00109 2.08655 A6 1.65761 -0.00011 0.00000 -0.00232 -0.00232 1.65529 A7 2.02706 -0.00003 0.00000 -0.00142 -0.00142 2.02564 A8 1.72634 0.00012 0.00000 0.00058 0.00058 1.72692 A9 1.71787 0.00003 0.00000 0.00125 0.00125 1.71911 A10 2.08515 -0.00014 0.00000 -0.00203 -0.00203 2.08312 A11 2.08711 0.00009 0.00000 0.00064 0.00064 2.08775 A12 1.65290 -0.00006 0.00000 0.00210 0.00209 1.65499 A13 2.02705 0.00001 0.00000 -0.00067 -0.00067 2.02638 A14 1.72916 0.00010 0.00000 0.00102 0.00102 1.73018 A15 1.71528 0.00005 0.00000 0.00164 0.00164 1.71692 A16 2.06813 0.00021 0.00000 0.00142 0.00141 2.06955 A17 2.08943 -0.00008 0.00000 -0.00051 -0.00051 2.08892 A18 2.09858 -0.00015 0.00000 -0.00169 -0.00169 2.09689 A19 1.93310 0.00001 0.00000 -0.00008 -0.00008 1.93302 A20 1.85879 0.00001 0.00000 -0.00018 -0.00018 1.85860 A21 1.96883 -0.00001 0.00000 0.00029 0.00029 1.96912 A22 1.83917 0.00000 0.00000 0.00025 0.00025 1.83942 A23 1.94992 -0.00004 0.00000 0.00004 0.00004 1.94996 A24 1.90693 0.00003 0.00000 -0.00034 -0.00033 1.90659 A25 1.96967 0.00005 0.00000 -0.00010 -0.00010 1.96957 A26 1.93375 -0.00003 0.00000 -0.00050 -0.00051 1.93324 A27 1.85711 -0.00001 0.00000 0.00068 0.00068 1.85779 A28 1.94993 -0.00005 0.00000 -0.00050 -0.00050 1.94943 A29 1.90621 0.00003 0.00000 0.00041 0.00041 1.90662 A30 1.83997 0.00001 0.00000 0.00011 0.00011 1.84008 A31 1.89906 0.00004 0.00000 -0.00017 -0.00018 1.89888 A32 1.86558 0.00008 0.00000 0.00162 0.00161 1.86719 A33 1.58766 0.00001 0.00000 0.00152 0.00152 1.58918 A34 1.73440 -0.00014 0.00000 -0.00047 -0.00047 1.73394 A35 2.20649 -0.00001 0.00000 -0.00025 -0.00025 2.20624 A36 1.87312 0.00000 0.00000 -0.00122 -0.00122 1.87190 A37 2.08052 0.00003 0.00000 0.00001 0.00001 2.08052 A38 1.86721 0.00003 0.00000 -0.00069 -0.00069 1.86653 A39 1.58956 0.00003 0.00000 -0.00044 -0.00044 1.58912 A40 1.73737 -0.00014 0.00000 -0.00003 -0.00003 1.73734 A41 2.20589 -0.00005 0.00000 0.00011 0.00011 2.20600 A42 1.87096 0.00013 0.00000 0.00157 0.00157 1.87253 A43 2.07993 -0.00006 0.00000 -0.00113 -0.00113 2.07881 A44 1.88617 -0.00005 0.00000 0.00022 0.00021 1.88638 A45 2.12012 0.00003 0.00000 0.00027 0.00027 2.12039 A46 2.27669 0.00002 0.00000 -0.00047 -0.00046 2.27622 A47 1.88724 -0.00014 0.00000 -0.00117 -0.00117 1.88607 A48 2.12013 0.00006 0.00000 0.00028 0.00028 2.12041 A49 2.27558 0.00007 0.00000 0.00092 0.00092 2.27650 D1 -0.62133 -0.00003 0.00000 0.00233 0.00233 -0.61900 D2 2.96998 0.00002 0.00000 0.00205 0.00204 2.97202 D3 1.17921 0.00003 0.00000 0.00175 0.00174 1.18095 D4 2.77258 -0.00003 0.00000 0.00105 0.00105 2.77363 D5 0.08070 0.00002 0.00000 0.00077 0.00077 0.08146 D6 -1.71007 0.00003 0.00000 0.00047 0.00047 -1.70960 D7 0.00570 -0.00010 0.00000 -0.00505 -0.00505 0.00064 D8 -2.88887 0.00001 0.00000 -0.00130 -0.00130 -2.89017 D9 2.89642 -0.00012 0.00000 -0.00409 -0.00410 2.89232 D10 0.00185 -0.00001 0.00000 -0.00034 -0.00034 0.00151 D11 2.78237 0.00002 0.00000 0.00052 0.00052 2.78288 D12 -1.50972 0.00004 0.00000 0.00067 0.00067 -1.50905 D13 0.58206 0.00007 0.00000 0.00030 0.00030 0.58236 D14 -0.79434 0.00000 0.00000 0.00140 0.00140 -0.79294 D15 1.19676 0.00002 0.00000 0.00155 0.00155 1.19831 D16 -2.99464 0.00005 0.00000 0.00119 0.00119 -2.99345 D17 1.02109 0.00009 0.00000 0.00274 0.00275 1.02383 D18 3.01219 0.00011 0.00000 0.00289 0.00290 3.01508 D19 -1.17922 0.00015 0.00000 0.00253 0.00253 -1.17668 D20 -1.01180 0.00002 0.00000 -0.00312 -0.00312 -1.01492 D21 1.23560 -0.00001 0.00000 -0.00337 -0.00337 1.23224 D22 -2.95606 -0.00008 0.00000 -0.00461 -0.00461 -2.96067 D23 1.09792 -0.00006 0.00000 -0.00294 -0.00294 1.09497 D24 -2.93787 -0.00009 0.00000 -0.00319 -0.00319 -2.94106 D25 -0.84635 -0.00016 0.00000 -0.00443 -0.00443 -0.85078 D26 -3.12056 -0.00005 0.00000 -0.00396 -0.00396 -3.12451 D27 -0.87316 -0.00008 0.00000 -0.00420 -0.00420 -0.87736 D28 1.21836 -0.00015 0.00000 -0.00545 -0.00544 1.21292 D29 0.61593 0.00013 0.00000 0.00464 0.00464 0.62057 D30 -2.77403 0.00004 0.00000 0.00104 0.00104 -2.77298 D31 -2.97043 0.00004 0.00000 -0.00067 -0.00067 -2.97110 D32 -0.07719 -0.00005 0.00000 -0.00427 -0.00427 -0.08146 D33 -1.18515 0.00009 0.00000 0.00263 0.00264 -1.18251 D34 1.70808 -0.00001 0.00000 -0.00097 -0.00096 1.70712 D35 -0.58910 -0.00006 0.00000 -0.00196 -0.00196 -0.59106 D36 -2.79058 -0.00001 0.00000 -0.00082 -0.00081 -2.79139 D37 1.50118 -0.00001 0.00000 -0.00107 -0.00107 1.50011 D38 2.98240 0.00000 0.00000 0.00283 0.00283 2.98524 D39 0.78093 0.00005 0.00000 0.00398 0.00398 0.78491 D40 -1.21050 0.00006 0.00000 0.00372 0.00372 -1.20678 D41 1.16841 -0.00011 0.00000 0.00058 0.00058 1.16899 D42 -1.03306 -0.00006 0.00000 0.00173 0.00173 -1.03133 D43 -3.02449 -0.00006 0.00000 0.00147 0.00147 -3.02302 D44 1.01919 -0.00003 0.00000 -0.00314 -0.00314 1.01605 D45 -1.22765 -0.00005 0.00000 -0.00392 -0.00392 -1.23156 D46 2.96415 -0.00006 0.00000 -0.00417 -0.00418 2.95998 D47 -1.09032 0.00011 0.00000 -0.00174 -0.00174 -1.09206 D48 2.94603 0.00010 0.00000 -0.00251 -0.00252 2.94351 D49 0.85464 0.00009 0.00000 -0.00277 -0.00277 0.85187 D50 3.12812 0.00006 0.00000 -0.00172 -0.00172 3.12640 D51 0.88128 0.00005 0.00000 -0.00250 -0.00250 0.87878 D52 -1.21010 0.00003 0.00000 -0.00275 -0.00276 -1.21286 D53 0.00567 -0.00002 0.00000 0.00026 0.00026 0.00593 D54 2.19844 -0.00006 0.00000 -0.00090 -0.00089 2.19754 D55 -2.05609 -0.00006 0.00000 -0.00079 -0.00079 -2.05689 D56 -2.18558 0.00001 0.00000 0.00011 0.00011 -2.18547 D57 0.00720 -0.00003 0.00000 -0.00105 -0.00105 0.00615 D58 2.03585 -0.00003 0.00000 -0.00095 -0.00095 2.03490 D59 2.06949 0.00001 0.00000 -0.00001 -0.00001 2.06948 D60 -2.02093 -0.00003 0.00000 -0.00117 -0.00117 -2.02209 D61 0.00773 -0.00003 0.00000 -0.00107 -0.00107 0.00666 D62 -0.11920 -0.00003 0.00000 -0.00463 -0.00463 -0.12382 D63 3.04228 -0.00006 0.00000 -0.00557 -0.00557 3.03671 D64 0.11927 0.00004 0.00000 0.00648 0.00647 0.12574 D65 -3.04339 0.00006 0.00000 0.00799 0.00799 -3.03540 D66 -0.00313 -0.00001 0.00000 0.00245 0.00245 -0.00068 D67 -1.82604 -0.00005 0.00000 0.00356 0.00356 -1.82247 D68 1.84731 -0.00010 0.00000 0.00277 0.00278 1.85008 D69 1.81616 0.00007 0.00000 0.00572 0.00572 1.82188 D70 -0.00675 0.00003 0.00000 0.00683 0.00683 0.00008 D71 -2.61659 -0.00002 0.00000 0.00604 0.00604 -2.61055 D72 -1.85044 0.00011 0.00000 0.00281 0.00281 -1.84763 D73 2.60984 0.00007 0.00000 0.00392 0.00392 2.61376 D74 0.00000 0.00002 0.00000 0.00313 0.00313 0.00313 D75 -1.86646 -0.00003 0.00000 -0.00041 -0.00041 -1.86687 D76 1.25285 0.00000 0.00000 0.00065 0.00065 1.25351 D77 0.07254 0.00001 0.00000 0.00080 0.00080 0.07333 D78 -3.09133 0.00004 0.00000 0.00186 0.00186 -3.08947 D79 2.73383 0.00003 0.00000 -0.00192 -0.00192 2.73191 D80 -0.43004 0.00006 0.00000 -0.00085 -0.00086 -0.43089 D81 1.86872 -0.00002 0.00000 -0.00625 -0.00625 1.86247 D82 -1.24929 -0.00004 0.00000 -0.00794 -0.00794 -1.25723 D83 -0.07259 -0.00003 0.00000 -0.00596 -0.00597 -0.07856 D84 3.09258 -0.00006 0.00000 -0.00765 -0.00765 3.08493 D85 -2.72776 -0.00007 0.00000 -0.00705 -0.00705 -2.73481 D86 0.43742 -0.00010 0.00000 -0.00873 -0.00873 0.42868 Item Value Threshold Converged? Maximum Force 0.000317 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.024911 0.000060 NO RMS Displacement 0.003116 0.000040 NO Predicted change in Energy=-7.066739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866005 1.182126 0.611833 2 6 0 0.451454 0.974050 0.213227 3 6 0 -0.526065 3.526853 0.210840 4 6 0 -1.367234 2.492713 0.610833 5 1 0 -1.410321 0.396816 1.131662 6 1 0 -2.296168 2.714554 1.131255 7 6 0 1.039581 1.827075 -0.891065 8 1 0 2.132211 1.814747 -0.850003 9 1 0 0.777980 1.335623 -1.837366 10 6 0 0.478996 3.280772 -0.895385 11 1 0 1.281006 4.023372 -0.862800 12 1 0 -0.048836 3.462204 -1.840863 13 1 0 -0.837980 4.558925 0.353056 14 1 0 0.907207 -0.002923 0.356419 15 8 0 3.056251 3.437907 1.212697 16 6 0 0.869040 3.348863 2.015112 17 6 0 1.370136 2.043488 2.016685 18 1 0 0.105575 3.743297 2.669532 19 1 0 1.065952 1.240982 2.672643 20 6 0 1.961957 4.237949 1.562489 21 8 0 1.999220 5.434716 1.455001 22 6 0 2.778634 2.112707 1.569449 23 8 0 3.608413 1.248615 1.469929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392077 0.000000 3 C 2.402935 2.733560 0.000000 4 C 1.403164 2.402510 1.391763 0.000000 5 H 1.087757 2.154746 3.380377 2.160070 0.000000 6 H 2.159514 3.379579 2.154126 1.087645 2.481256 7 C 2.511158 1.514267 2.560212 2.914023 3.484119 8 H 3.395066 2.159207 3.335135 3.852246 4.299658 9 H 2.953781 2.107673 3.270653 3.454632 3.805936 10 C 2.912911 2.559443 1.514740 2.509641 3.999456 11 H 3.854462 3.338316 2.159801 3.395244 4.936905 12 H 3.447062 3.265040 2.107466 2.947694 4.481757 13 H 3.386816 3.812285 1.087515 2.148439 4.272815 14 H 2.147989 1.087516 3.812451 3.386150 2.476233 15 O 4.564392 3.722162 3.720835 4.563205 5.404171 16 C 3.110357 3.010133 2.287662 2.775952 3.832825 17 C 2.777747 2.289134 3.009489 3.109890 3.350483 18 H 3.426031 3.717767 2.547741 2.823361 3.982702 19 H 2.825396 2.549037 3.717553 3.426118 3.036308 20 C 4.270733 3.841244 2.919395 3.877500 5.129539 21 O 5.196630 4.882123 3.400727 4.549836 6.091794 22 C 3.881546 2.924319 3.842741 4.272185 4.547888 23 O 4.556442 3.408970 4.885650 5.200277 5.101733 6 7 8 9 10 6 H 0.000000 7 C 4.000577 0.000000 8 H 4.934124 1.093471 0.000000 9 H 4.490496 1.097928 1.743097 0.000000 10 C 3.482731 1.558047 2.210070 2.181818 0.000000 11 H 4.299469 2.209708 2.367011 2.902898 1.093497 12 H 3.800391 2.181838 2.907385 2.281663 1.097931 13 H 2.476613 3.540632 4.218993 4.218881 2.219618 14 H 4.271612 2.218700 2.502002 2.573150 3.540203 15 O 5.401690 3.329797 2.782666 4.348908 3.333308 16 C 3.346952 3.284933 3.486832 4.347760 2.937305 17 C 3.830940 2.934470 2.975060 3.963008 3.287120 18 H 3.031993 4.149955 4.495964 5.153752 3.614140 19 H 3.981349 3.611677 3.724936 4.520185 4.151637 20 C 4.542942 3.561322 3.423596 4.624317 3.025971 21 O 5.094551 4.409083 4.293590 5.397562 3.531978 22 C 5.129118 3.026553 2.521982 4.026520 3.567649 23 O 6.093255 3.536638 2.807447 4.353977 4.417875 11 12 13 14 15 11 H 0.000000 12 H 1.743559 0.000000 13 H 2.501044 2.576592 0.000000 14 H 4.223420 4.212977 4.884275 0.000000 15 O 2.793197 4.355041 4.142547 4.146192 0.000000 16 C 2.984469 3.965336 2.672189 3.739945 2.331457 17 C 3.495614 4.348208 3.737761 2.675553 2.331048 18 H 3.733289 4.521783 2.630895 4.475184 3.304863 19 H 4.504142 5.152506 4.473721 2.633893 3.304422 20 C 2.528193 4.028384 3.066822 4.533442 1.399965 21 O 2.807120 4.352937 3.167175 5.653963 2.272284 22 C 3.436476 4.630978 4.532492 3.074015 1.400178 23 O 4.307867 5.407105 5.654729 3.178485 2.272454 16 17 18 19 20 16 C 0.000000 17 C 1.398250 0.000000 18 H 1.080149 2.216906 0.000000 19 H 2.216818 1.080196 2.680282 0.000000 20 C 1.479800 2.317801 2.217291 3.319198 0.000000 21 O 2.437584 3.494519 2.814583 4.465539 1.202162 22 C 2.318026 1.479418 3.318772 2.215901 2.276766 23 O 3.494628 2.437345 4.464566 2.812595 3.414015 21 22 23 21 O 0.000000 22 C 3.414137 0.000000 23 O 4.484770 1.202120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334506 -0.706366 -0.699230 2 6 0 1.409857 -1.368958 0.103189 3 6 0 1.413042 1.364596 0.098340 4 6 0 2.335518 0.696796 -0.701713 5 1 0 2.872605 -1.247556 -1.474328 6 1 0 2.873400 1.233694 -1.479784 7 6 0 1.029192 -0.778864 1.444788 8 1 0 0.070778 -1.179415 1.786375 9 1 0 1.771353 -1.143028 2.167302 10 6 0 1.035519 0.779169 1.443401 11 1 0 0.082282 1.187565 1.790225 12 1 0 1.785410 1.138581 2.160298 13 1 0 1.288765 2.439798 -0.007420 14 1 0 1.284829 -2.444468 0.001512 15 8 0 -2.036382 0.004186 0.407174 16 6 0 -0.409891 0.697886 -1.112366 17 6 0 -0.412728 -0.700359 -1.109780 18 1 0 -0.122532 1.336889 -1.934449 19 1 0 -0.127840 -1.343383 -1.929647 20 6 0 -1.482971 1.140629 -0.194603 21 8 0 -1.871404 2.245961 0.074757 22 6 0 -1.489971 -1.136126 -0.194176 23 8 0 -1.886150 -2.238785 0.074671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966689 0.8573767 0.6603643 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2039355410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001435 -0.000031 0.001239 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679331444 A.U. after 12 cycles NFock= 12 Conv=0.85D-09 -V/T= 2.0092 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 0.000389253 0.000090604 -0.000341544 2 6 -0.000081556 -0.000117452 0.000390991 3 6 0.000218749 -0.000065040 0.000144979 4 6 -0.000034637 0.000034505 0.000010250 5 1 0.000018466 0.000088583 -0.000028379 6 1 -0.000052389 -0.000030538 -0.000000603 7 6 -0.000160614 0.000043766 -0.000174557 8 1 -0.000033258 0.000003306 -0.000050108 9 1 -0.000046916 0.000002407 -0.000010599 10 6 -0.000042342 0.000028416 -0.000023856 11 1 -0.000029342 -0.000007874 -0.000014579 12 1 -0.000000747 0.000003364 -0.000002885 13 1 -0.000007259 -0.000038171 -0.000038922 14 1 0.000054214 0.000030759 0.000049603 15 8 -0.000019506 -0.000007777 0.000076603 16 6 0.000019193 0.000177909 -0.000201204 17 6 0.000001782 -0.000368344 0.000335155 18 1 0.000013884 -0.000032109 0.000022094 19 1 -0.000085709 0.000077488 0.000037334 20 6 -0.000059921 0.000136247 0.000075006 21 8 -0.000000869 -0.000021273 -0.000014502 22 6 -0.000071380 -0.000037434 -0.000234205 23 8 0.000010904 0.000008658 -0.000006073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390991 RMS 0.000123305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373208 RMS 0.000060517 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 25 26 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02659 0.00037 0.00247 0.00511 0.00765 Eigenvalues --- 0.00998 0.01306 0.01602 0.01809 0.02333 Eigenvalues --- 0.02386 0.02488 0.02772 0.03142 0.03238 Eigenvalues --- 0.03587 0.03821 0.04012 0.04044 0.04138 Eigenvalues --- 0.04334 0.04510 0.04719 0.04962 0.06088 Eigenvalues --- 0.06336 0.06873 0.07095 0.07867 0.08590 Eigenvalues --- 0.10108 0.10328 0.11027 0.11407 0.11547 Eigenvalues --- 0.13582 0.14587 0.17202 0.18055 0.19728 Eigenvalues --- 0.20679 0.21562 0.24068 0.24137 0.24825 Eigenvalues --- 0.25081 0.26787 0.27975 0.28209 0.28433 Eigenvalues --- 0.29001 0.29075 0.29325 0.29464 0.29536 Eigenvalues --- 0.29695 0.29726 0.29904 0.30099 0.35648 Eigenvalues --- 0.36904 0.75130 0.75989 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 D79 1 0.58390 0.57709 -0.16271 0.15249 0.13651 R19 D73 D1 D4 D69 1 -0.13174 0.12411 0.11905 0.11707 -0.11227 RFO step: Lambda0=2.264386024D-07 Lambda=-1.11285478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01334251 RMS(Int)= 0.00006833 Iteration 2 RMS(Cart)= 0.00009008 RMS(Int)= 0.00002513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63065 -0.00037 0.00000 -0.00407 -0.00405 2.62660 R2 2.65160 -0.00006 0.00000 -0.00007 -0.00005 2.65155 R3 2.05556 -0.00009 0.00000 -0.00080 -0.00080 2.05476 R4 2.86155 0.00012 0.00000 0.00027 0.00026 2.86181 R5 2.05511 0.00000 0.00000 -0.00005 -0.00005 2.05506 R6 4.32584 -0.00004 0.00000 0.01856 0.01856 4.34440 R7 2.63005 -0.00009 0.00000 -0.00149 -0.00149 2.62856 R8 2.86244 -0.00004 0.00000 0.00015 0.00016 2.86260 R9 2.05511 -0.00004 0.00000 -0.00024 -0.00024 2.05487 R10 4.32305 -0.00001 0.00000 -0.00792 -0.00793 4.31512 R11 2.05535 0.00004 0.00000 0.00040 0.00040 2.05575 R12 2.06636 -0.00004 0.00000 0.00013 0.00013 2.06649 R13 2.07478 0.00002 0.00000 0.00005 0.00005 2.07484 R14 2.94428 -0.00001 0.00000 0.00030 0.00028 2.94456 R15 2.06641 -0.00003 0.00000 -0.00033 -0.00033 2.06608 R16 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 R17 2.64555 0.00003 0.00000 -0.00096 -0.00097 2.64457 R18 2.64595 0.00004 0.00000 0.00161 0.00161 2.64756 R19 2.64231 0.00017 0.00000 0.00103 0.00103 2.64334 R20 2.04119 -0.00001 0.00000 0.00028 0.00028 2.04147 R21 2.79642 -0.00005 0.00000 0.00013 0.00012 2.79654 R22 2.04128 -0.00001 0.00000 -0.00069 -0.00069 2.04059 R23 2.79569 -0.00001 0.00000 -0.00138 -0.00137 2.79433 R24 2.27176 -0.00002 0.00000 -0.00012 -0.00012 2.27164 R25 2.27168 0.00000 0.00000 -0.00005 -0.00005 2.27163 A1 2.06857 0.00018 0.00000 0.00286 0.00285 2.07142 A2 2.09729 -0.00005 0.00000 0.00019 0.00019 2.09748 A3 2.08968 -0.00013 0.00000 -0.00415 -0.00415 2.08553 A4 2.08539 -0.00016 0.00000 -0.00084 -0.00084 2.08455 A5 2.08655 0.00008 0.00000 0.00335 0.00333 2.08988 A6 1.65529 -0.00005 0.00000 -0.00661 -0.00664 1.64865 A7 2.02564 0.00005 0.00000 0.00089 0.00089 2.02652 A8 1.72692 0.00016 0.00000 0.00245 0.00243 1.72935 A9 1.71911 -0.00005 0.00000 -0.00351 -0.00347 1.71564 A10 2.08312 -0.00006 0.00000 -0.00205 -0.00206 2.08106 A11 2.08775 0.00003 0.00000 -0.00039 -0.00039 2.08735 A12 1.65499 -0.00005 0.00000 0.00491 0.00488 1.65987 A13 2.02638 -0.00001 0.00000 -0.00087 -0.00089 2.02549 A14 1.73018 0.00015 0.00000 0.00292 0.00291 1.73309 A15 1.71692 -0.00002 0.00000 -0.00031 -0.00027 1.71666 A16 2.06955 -0.00006 0.00000 -0.00157 -0.00160 2.06795 A17 2.08892 -0.00001 0.00000 -0.00145 -0.00144 2.08748 A18 2.09689 0.00007 0.00000 0.00313 0.00314 2.10003 A19 1.93302 0.00002 0.00000 0.00047 0.00048 1.93350 A20 1.85860 0.00000 0.00000 -0.00062 -0.00061 1.85800 A21 1.96912 0.00001 0.00000 0.00069 0.00065 1.96977 A22 1.83942 0.00000 0.00000 -0.00048 -0.00049 1.83893 A23 1.94996 -0.00005 0.00000 -0.00019 -0.00019 1.94978 A24 1.90659 0.00003 0.00000 0.00002 0.00004 1.90663 A25 1.96957 -0.00002 0.00000 -0.00082 -0.00084 1.96873 A26 1.93324 0.00002 0.00000 0.00076 0.00077 1.93401 A27 1.85779 -0.00002 0.00000 -0.00047 -0.00046 1.85732 A28 1.94943 -0.00001 0.00000 -0.00025 -0.00025 1.94918 A29 1.90662 0.00002 0.00000 0.00020 0.00023 1.90684 A30 1.84008 -0.00001 0.00000 0.00065 0.00065 1.84073 A31 1.89888 0.00009 0.00000 0.00081 0.00081 1.89969 A32 1.86719 -0.00001 0.00000 0.00288 0.00278 1.86997 A33 1.58918 0.00004 0.00000 -0.00122 -0.00116 1.58802 A34 1.73394 -0.00002 0.00000 0.00392 0.00394 1.73787 A35 2.20624 -0.00005 0.00000 -0.00232 -0.00234 2.20390 A36 1.87190 0.00006 0.00000 0.00098 0.00101 1.87291 A37 2.08052 -0.00002 0.00000 -0.00141 -0.00143 2.07909 A38 1.86653 -0.00002 0.00000 -0.00380 -0.00393 1.86260 A39 1.58912 0.00004 0.00000 0.00170 0.00177 1.59089 A40 1.73734 -0.00007 0.00000 -0.01261 -0.01257 1.72477 A41 2.20600 -0.00001 0.00000 0.00062 0.00059 2.20659 A42 1.87253 -0.00004 0.00000 -0.00056 -0.00060 1.87193 A43 2.07881 0.00008 0.00000 0.00736 0.00733 2.08613 A44 1.88638 -0.00007 0.00000 -0.00094 -0.00095 1.88543 A45 2.12039 0.00003 0.00000 0.00081 0.00081 2.12120 A46 2.27622 0.00004 0.00000 0.00013 0.00014 2.27636 A47 1.88607 -0.00002 0.00000 -0.00006 -0.00004 1.88603 A48 2.12041 0.00000 0.00000 -0.00108 -0.00109 2.11932 A49 2.27650 0.00003 0.00000 0.00119 0.00118 2.27768 D1 -0.61900 -0.00010 0.00000 -0.00055 -0.00056 -0.61955 D2 2.97202 -0.00004 0.00000 -0.00920 -0.00923 2.96279 D3 1.18095 0.00003 0.00000 -0.00184 -0.00188 1.17908 D4 2.77363 -0.00006 0.00000 0.00494 0.00495 2.77858 D5 0.08146 -0.00001 0.00000 -0.00371 -0.00372 0.07774 D6 -1.70960 0.00006 0.00000 0.00365 0.00363 -1.70597 D7 0.00064 0.00003 0.00000 0.00456 0.00456 0.00520 D8 -2.89017 0.00001 0.00000 0.00365 0.00366 -2.88651 D9 2.89232 0.00001 0.00000 -0.00027 -0.00028 2.89204 D10 0.00151 -0.00001 0.00000 -0.00118 -0.00118 0.00033 D11 2.78288 0.00003 0.00000 -0.00954 -0.00955 2.77333 D12 -1.50905 0.00004 0.00000 -0.01021 -0.01022 -1.51927 D13 0.58236 0.00008 0.00000 -0.01020 -0.01019 0.57217 D14 -0.79294 -0.00001 0.00000 -0.00054 -0.00055 -0.79348 D15 1.19831 0.00000 0.00000 -0.00122 -0.00122 1.19709 D16 -2.99345 0.00003 0.00000 -0.00120 -0.00119 -2.99464 D17 1.02383 0.00004 0.00000 -0.00299 -0.00296 1.02087 D18 3.01508 0.00005 0.00000 -0.00367 -0.00364 3.01145 D19 -1.17668 0.00008 0.00000 -0.00365 -0.00361 -1.18029 D20 -1.01492 0.00002 0.00000 -0.01965 -0.01961 -1.03452 D21 1.23224 0.00002 0.00000 -0.01931 -0.01931 1.21293 D22 -2.96067 0.00010 0.00000 -0.01293 -0.01294 -2.97361 D23 1.09497 -0.00012 0.00000 -0.02159 -0.02156 1.07341 D24 -2.94106 -0.00012 0.00000 -0.02125 -0.02126 -2.96232 D25 -0.85078 -0.00004 0.00000 -0.01487 -0.01489 -0.86567 D26 -3.12451 -0.00004 0.00000 -0.02095 -0.02092 3.13775 D27 -0.87736 -0.00004 0.00000 -0.02061 -0.02062 -0.89798 D28 1.21292 0.00005 0.00000 -0.01423 -0.01425 1.19866 D29 0.62057 0.00009 0.00000 0.00229 0.00229 0.62286 D30 -2.77298 0.00009 0.00000 0.00252 0.00251 -2.77047 D31 -2.97110 0.00000 0.00000 -0.00612 -0.00611 -2.97721 D32 -0.08146 0.00000 0.00000 -0.00589 -0.00589 -0.08735 D33 -1.18251 -0.00004 0.00000 -0.00361 -0.00357 -1.18608 D34 1.70712 -0.00004 0.00000 -0.00338 -0.00335 1.70377 D35 -0.59106 -0.00005 0.00000 -0.01235 -0.01236 -0.60342 D36 -2.79139 -0.00005 0.00000 -0.01200 -0.01198 -2.80336 D37 1.50011 -0.00004 0.00000 -0.01288 -0.01287 1.48724 D38 2.98524 0.00003 0.00000 -0.00437 -0.00439 2.98085 D39 0.78491 0.00003 0.00000 -0.00401 -0.00401 0.78090 D40 -1.20678 0.00004 0.00000 -0.00490 -0.00490 -1.21168 D41 1.16899 -0.00004 0.00000 -0.00536 -0.00541 1.16358 D42 -1.03133 -0.00003 0.00000 -0.00500 -0.00503 -1.03637 D43 -3.02302 -0.00003 0.00000 -0.00589 -0.00592 -3.02895 D44 1.01605 -0.00005 0.00000 -0.02008 -0.02012 0.99593 D45 -1.23156 -0.00001 0.00000 -0.01785 -0.01787 -1.24943 D46 2.95998 0.00000 0.00000 -0.01662 -0.01662 2.94335 D47 -1.09206 -0.00001 0.00000 -0.01970 -0.01974 -1.11180 D48 2.94351 0.00003 0.00000 -0.01748 -0.01749 2.92602 D49 0.85187 0.00005 0.00000 -0.01624 -0.01625 0.83562 D50 3.12640 -0.00003 0.00000 -0.01945 -0.01948 3.10692 D51 0.87878 0.00001 0.00000 -0.01722 -0.01723 0.86156 D52 -1.21286 0.00002 0.00000 -0.01599 -0.01599 -1.22885 D53 0.00593 -0.00003 0.00000 0.01476 0.01476 0.02069 D54 2.19754 -0.00002 0.00000 0.01493 0.01492 2.21247 D55 -2.05689 -0.00002 0.00000 0.01572 0.01571 -2.04118 D56 -2.18547 -0.00002 0.00000 0.01373 0.01375 -2.17172 D57 0.00615 -0.00001 0.00000 0.01391 0.01391 0.02006 D58 2.03490 -0.00001 0.00000 0.01469 0.01470 2.04960 D59 2.06948 -0.00001 0.00000 0.01443 0.01443 2.08391 D60 -2.02209 0.00000 0.00000 0.01460 0.01459 -2.00750 D61 0.00666 0.00000 0.00000 0.01538 0.01538 0.02204 D62 -0.12382 0.00001 0.00000 0.00195 0.00197 -0.12186 D63 3.03671 0.00003 0.00000 0.00203 0.00206 3.03877 D64 0.12574 -0.00005 0.00000 -0.00125 -0.00127 0.12447 D65 -3.03540 0.00000 0.00000 0.00114 0.00110 -3.03430 D66 -0.00068 0.00003 0.00000 0.02291 0.02288 0.02221 D67 -1.82247 0.00000 0.00000 0.02351 0.02351 -1.79896 D68 1.85008 -0.00007 0.00000 0.00695 0.00695 1.85703 D69 1.82188 0.00004 0.00000 0.02252 0.02248 1.84436 D70 0.00008 0.00001 0.00000 0.02312 0.02311 0.02319 D71 -2.61055 -0.00006 0.00000 0.00656 0.00654 -2.60400 D72 -1.84763 0.00003 0.00000 0.01693 0.01690 -1.83073 D73 2.61376 0.00000 0.00000 0.01753 0.01753 2.63129 D74 0.00313 -0.00007 0.00000 0.00097 0.00097 0.00410 D75 -1.86687 0.00004 0.00000 -0.00677 -0.00670 -1.87358 D76 1.25351 0.00001 0.00000 -0.00685 -0.00680 1.24671 D77 0.07333 0.00004 0.00000 -0.00179 -0.00180 0.07153 D78 -3.08947 0.00001 0.00000 -0.00188 -0.00190 -3.09137 D79 2.73191 0.00001 0.00000 -0.00730 -0.00730 2.72461 D80 -0.43089 -0.00002 0.00000 -0.00739 -0.00740 -0.43829 D81 1.86247 0.00001 0.00000 -0.00912 -0.00917 1.85330 D82 -1.25723 -0.00003 0.00000 -0.01176 -0.01179 -1.26902 D83 -0.07856 0.00008 0.00000 0.00023 0.00024 -0.07832 D84 3.08493 0.00003 0.00000 -0.00241 -0.00239 3.08255 D85 -2.73481 0.00004 0.00000 -0.01273 -0.01277 -2.74758 D86 0.42868 0.00000 0.00000 -0.01537 -0.01540 0.41328 Item Value Threshold Converged? Maximum Force 0.000373 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.052660 0.000060 NO RMS Displacement 0.013343 0.000040 NO Predicted change in Energy=-5.540416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858568 1.178780 0.605133 2 6 0 0.457350 0.975986 0.206192 3 6 0 -0.529294 3.525371 0.217384 4 6 0 -1.365454 2.487130 0.614497 5 1 0 -1.400092 0.391197 1.123546 6 1 0 -2.293868 2.700016 1.140005 7 6 0 1.043220 1.837966 -0.892518 8 1 0 2.135779 1.835991 -0.846268 9 1 0 0.791354 1.346196 -1.841325 10 6 0 0.469005 3.286494 -0.896630 11 1 0 1.264345 4.036313 -0.872875 12 1 0 -0.068949 3.460022 -1.837848 13 1 0 -0.846337 4.555443 0.361781 14 1 0 0.920473 0.002471 0.349094 15 8 0 3.060180 3.419250 1.211703 16 6 0 0.872510 3.354916 2.011848 17 6 0 1.363462 2.045217 2.028529 18 1 0 0.115127 3.761974 2.665851 19 1 0 1.042622 1.248438 2.682931 20 6 0 1.971699 4.231339 1.549602 21 8 0 2.016874 5.426329 1.427135 22 6 0 2.772238 2.099208 1.582466 23 8 0 3.597329 1.229383 1.494946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389935 0.000000 3 C 2.401095 2.733671 0.000000 4 C 1.403139 2.402682 1.390974 0.000000 5 H 1.087331 2.152581 3.376754 2.157143 0.000000 6 H 2.158781 3.378385 2.155496 1.087857 2.475834 7 C 2.508841 1.514404 2.559691 2.914484 3.482446 8 H 3.391843 2.159724 3.329860 3.849213 4.297672 9 H 2.955575 2.107354 3.275850 3.461879 3.808533 10 C 2.908642 2.560234 1.514823 2.507533 3.994669 11 H 3.854446 3.343834 2.160293 3.395303 4.936780 12 H 3.434489 3.259682 2.107170 2.939633 4.467604 13 H 3.385442 3.812652 1.087389 2.147386 4.269412 14 H 2.148080 1.087491 3.811824 3.386655 2.477077 15 O 4.554582 3.708816 3.726158 4.561988 5.391744 16 C 3.116256 3.015305 2.283465 2.777432 3.838937 17 C 2.777443 2.298958 3.008924 3.105117 3.345446 18 H 3.444928 3.732126 2.542882 2.832914 4.004589 19 H 2.817201 2.559494 3.705977 3.407581 3.022151 20 C 4.268553 3.833449 2.920301 3.879855 5.128079 21 O 5.194759 4.871178 3.400016 4.554055 6.092650 22 C 3.871062 2.917956 3.846752 4.267076 4.531694 23 O 4.544155 3.403610 4.892110 5.194836 5.080818 6 7 8 9 10 6 H 0.000000 7 C 4.001305 0.000000 8 H 4.930881 1.093539 0.000000 9 H 4.498861 1.097956 1.742847 0.000000 10 C 3.482141 1.558196 2.210120 2.181998 0.000000 11 H 4.300960 2.209527 2.366753 2.897989 1.093324 12 H 3.794138 2.182117 2.912307 2.282190 1.097907 13 H 2.478626 3.539544 4.212815 4.223147 2.218998 14 H 4.270162 2.219394 2.503528 2.572976 3.541251 15 O 5.402617 3.316072 2.756169 4.331986 3.343184 16 C 3.348874 3.281102 3.474451 4.346089 2.937132 17 C 3.820249 2.945849 2.984075 3.973878 3.301117 18 H 3.042896 4.150320 4.486359 5.158284 3.611451 19 H 3.952198 3.623725 3.741050 4.532283 4.158842 20 C 4.550580 3.543199 3.391873 4.606045 3.022395 21 O 5.108593 4.382368 4.251238 5.369564 3.517766 22 C 5.120760 3.030396 2.524503 4.026571 3.586147 23 O 6.082347 3.548779 2.825842 4.360945 4.442718 11 12 13 14 15 11 H 0.000000 12 H 1.743834 0.000000 13 H 2.499770 2.577333 0.000000 14 H 4.228869 4.209077 4.883783 0.000000 15 O 2.819797 4.369539 4.156221 4.122720 0.000000 16 C 2.989894 3.964537 2.668037 3.742452 2.330294 17 C 3.520288 4.359168 3.736641 2.681335 2.331099 18 H 3.730756 4.517562 2.619684 4.488854 3.302324 19 H 4.523844 5.154041 4.460065 2.648425 3.308698 20 C 2.531162 4.029143 3.075270 4.519914 1.399449 21 O 2.790787 4.344783 3.176696 5.637598 2.272282 22 C 3.472005 4.650023 4.540621 3.057213 1.401030 23 O 4.350660 5.433678 5.665059 3.159722 2.272504 16 17 18 19 20 16 C 0.000000 17 C 1.398794 0.000000 18 H 1.080298 2.216252 0.000000 19 H 2.217328 1.079833 2.679254 0.000000 20 C 1.479866 2.319149 2.216568 3.323450 0.000000 21 O 2.437665 3.495789 2.814452 4.470007 1.202098 22 C 2.317356 1.478694 3.316437 2.219551 2.277702 23 O 3.494240 2.437305 4.462148 2.817481 3.414294 21 22 23 21 O 0.000000 22 C 3.415324 0.000000 23 O 4.485175 1.202094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324298 -0.738539 -0.682894 2 6 0 1.394620 -1.375821 0.130425 3 6 0 1.425484 1.356997 0.069514 4 6 0 2.339253 0.664088 -0.717703 5 1 0 2.855623 -1.298693 -1.448539 6 1 0 2.881416 1.176253 -1.509650 7 6 0 1.017621 -0.753853 1.458750 8 1 0 0.050942 -1.131356 1.803498 9 1 0 1.750000 -1.117507 2.191473 10 6 0 1.050912 0.803703 1.429017 11 1 0 0.108425 1.234556 1.777503 12 1 0 1.814478 1.162979 2.131360 13 1 0 1.314712 2.431440 -0.055850 14 1 0 1.252728 -2.450848 0.047849 15 8 0 -2.033121 0.012778 0.409185 16 6 0 -0.409151 0.693504 -1.117120 17 6 0 -0.419550 -0.705242 -1.112281 18 1 0 -0.126410 1.327721 -1.944689 19 1 0 -0.127981 -1.351473 -1.926782 20 6 0 -1.475059 1.144949 -0.195142 21 8 0 -1.854281 2.253221 0.074976 22 6 0 -1.495245 -1.132661 -0.192102 23 8 0 -1.899226 -2.231726 0.079719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957520 0.8582072 0.6610646 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2865544961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005299 -0.000466 0.003329 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679312100 A.U. after 13 cycles NFock= 13 Conv=0.77D-09 -V/T= 2.0092 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 -0.000930580 -0.000301889 0.000730624 2 6 0.000786169 0.000078326 -0.000381840 3 6 -0.000122239 0.000685928 -0.000393706 4 6 -0.000178723 -0.000024683 -0.000200684 5 1 -0.000040269 -0.000361477 0.000072368 6 1 0.000132904 0.000111606 -0.000118181 7 6 0.000172723 -0.000043245 -0.000008619 8 1 -0.000046320 0.000010239 -0.000038236 9 1 -0.000022039 0.000010759 0.000013526 10 6 -0.000006804 -0.000273331 0.000101216 11 1 0.000040391 0.000063180 0.000071248 12 1 0.000012580 -0.000009984 -0.000002578 13 1 0.000045086 0.000090378 0.000076453 14 1 -0.000120543 -0.000029952 -0.000035293 15 8 0.000062217 -0.000045946 -0.000061096 16 6 -0.000403740 -0.000700289 0.000490002 17 6 0.000180659 0.001371820 -0.000545529 18 1 -0.000109022 -0.000054897 -0.000119539 19 1 0.000208025 -0.000115186 0.000121282 20 6 0.000217334 -0.000405165 0.000054724 21 8 -0.000020707 0.000075764 0.000024062 22 6 0.000140567 -0.000034031 0.000312151 23 8 0.000002330 -0.000097925 -0.000162354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371820 RMS 0.000316503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935727 RMS 0.000140450 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 25 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02666 0.00110 0.00251 0.00469 0.00765 Eigenvalues --- 0.01065 0.01295 0.01546 0.01777 0.02331 Eigenvalues --- 0.02405 0.02496 0.02788 0.03141 0.03230 Eigenvalues --- 0.03583 0.03820 0.04024 0.04059 0.04144 Eigenvalues --- 0.04331 0.04521 0.04726 0.04962 0.06068 Eigenvalues --- 0.06282 0.06874 0.07091 0.07865 0.08533 Eigenvalues --- 0.10105 0.10331 0.11058 0.11380 0.11561 Eigenvalues --- 0.13510 0.14594 0.17185 0.18051 0.19736 Eigenvalues --- 0.20673 0.21565 0.24045 0.24129 0.24825 Eigenvalues --- 0.25086 0.26813 0.27972 0.28222 0.28434 Eigenvalues --- 0.29002 0.29072 0.29325 0.29459 0.29534 Eigenvalues --- 0.29693 0.29725 0.29903 0.30112 0.35666 Eigenvalues --- 0.37106 0.75130 0.75990 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 R19 1 0.58212 0.57714 -0.16433 0.14782 -0.13905 D79 D73 D4 D1 D30 1 0.13610 0.12926 0.12341 0.12132 -0.10913 RFO step: Lambda0=2.116527708D-06 Lambda=-4.80678108D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01400444 RMS(Int)= 0.00007878 Iteration 2 RMS(Cart)= 0.00010135 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 0.00094 0.00000 0.00271 0.00274 2.62933 R2 2.65155 0.00036 0.00000 0.00019 0.00023 2.65178 R3 2.05476 0.00032 0.00000 0.00055 0.00055 2.05531 R4 2.86181 0.00001 0.00000 0.00054 0.00052 2.86233 R5 2.05506 -0.00003 0.00000 0.00001 0.00001 2.05507 R6 4.34440 0.00016 0.00000 -0.02433 -0.02433 4.32007 R7 2.62856 0.00033 0.00000 0.00020 0.00022 2.62877 R8 2.86260 -0.00002 0.00000 -0.00065 -0.00066 2.86194 R9 2.05487 0.00008 0.00000 0.00018 0.00018 2.05505 R10 4.31512 0.00019 0.00000 0.01610 0.01610 4.33122 R11 2.05575 -0.00015 0.00000 -0.00031 -0.00031 2.05544 R12 2.06649 -0.00005 0.00000 -0.00008 -0.00008 2.06640 R13 2.07484 -0.00001 0.00000 -0.00009 -0.00009 2.07475 R14 2.94456 0.00001 0.00000 -0.00013 -0.00016 2.94441 R15 2.06608 0.00007 0.00000 0.00020 0.00020 2.06629 R16 2.07474 -0.00001 0.00000 0.00007 0.00007 2.07481 R17 2.64457 -0.00002 0.00000 0.00146 0.00145 2.64602 R18 2.64756 -0.00020 0.00000 -0.00196 -0.00196 2.64560 R19 2.64334 -0.00052 0.00000 -0.00058 -0.00059 2.64275 R20 2.04147 -0.00002 0.00000 -0.00037 -0.00037 2.04110 R21 2.79654 0.00010 0.00000 -0.00126 -0.00127 2.79528 R22 2.04059 0.00010 0.00000 0.00055 0.00055 2.04114 R23 2.79433 0.00007 0.00000 0.00179 0.00180 2.79612 R24 2.27164 0.00007 0.00000 0.00011 0.00011 2.27174 R25 2.27163 0.00009 0.00000 0.00004 0.00004 2.27167 A1 2.07142 -0.00041 0.00000 -0.00234 -0.00235 2.06907 A2 2.09748 0.00003 0.00000 0.00038 0.00039 2.09787 A3 2.08553 0.00039 0.00000 0.00276 0.00277 2.08829 A4 2.08455 0.00014 0.00000 -0.00166 -0.00169 2.08286 A5 2.08988 -0.00015 0.00000 -0.00180 -0.00181 2.08807 A6 1.64865 0.00010 0.00000 0.00720 0.00717 1.65583 A7 2.02652 0.00000 0.00000 -0.00088 -0.00090 2.02563 A8 1.72935 -0.00016 0.00000 0.00161 0.00160 1.73095 A9 1.71564 0.00007 0.00000 0.00123 0.00126 1.71690 A10 2.08106 0.00001 0.00000 0.00297 0.00293 2.08399 A11 2.08735 -0.00004 0.00000 0.00033 0.00033 2.08769 A12 1.65987 0.00000 0.00000 -0.00567 -0.00570 1.65417 A13 2.02549 0.00006 0.00000 0.00103 0.00101 2.02650 A14 1.73309 -0.00017 0.00000 -0.00433 -0.00433 1.72876 A15 1.71666 0.00009 0.00000 0.00034 0.00037 1.71703 A16 2.06795 0.00015 0.00000 0.00161 0.00158 2.06953 A17 2.08748 0.00006 0.00000 0.00090 0.00091 2.08839 A18 2.10003 -0.00023 0.00000 -0.00242 -0.00240 2.09763 A19 1.93350 -0.00001 0.00000 -0.00005 -0.00002 1.93348 A20 1.85800 0.00002 0.00000 -0.00044 -0.00042 1.85758 A21 1.96977 0.00001 0.00000 -0.00017 -0.00024 1.96954 A22 1.83893 0.00000 0.00000 0.00098 0.00097 1.83989 A23 1.94978 -0.00002 0.00000 0.00001 0.00002 1.94979 A24 1.90663 0.00000 0.00000 -0.00029 -0.00025 1.90638 A25 1.96873 0.00013 0.00000 0.00043 0.00037 1.96909 A26 1.93401 -0.00006 0.00000 -0.00078 -0.00076 1.93325 A27 1.85732 -0.00005 0.00000 0.00098 0.00100 1.85832 A28 1.94918 -0.00005 0.00000 0.00038 0.00039 1.94956 A29 1.90684 -0.00001 0.00000 -0.00007 -0.00004 1.90681 A30 1.84073 0.00003 0.00000 -0.00100 -0.00101 1.83972 A31 1.89969 -0.00020 0.00000 -0.00046 -0.00046 1.89923 A32 1.86997 0.00017 0.00000 -0.00462 -0.00471 1.86525 A33 1.58802 -0.00009 0.00000 0.00019 0.00025 1.58827 A34 1.73787 0.00000 0.00000 -0.00478 -0.00475 1.73312 A35 2.20390 0.00013 0.00000 0.00231 0.00228 2.20618 A36 1.87291 -0.00026 0.00000 -0.00002 0.00000 1.87290 A37 2.07909 0.00010 0.00000 0.00247 0.00244 2.08153 A38 1.86260 0.00002 0.00000 0.00570 0.00560 1.86820 A39 1.59089 -0.00004 0.00000 -0.00023 -0.00018 1.59071 A40 1.72477 -0.00002 0.00000 0.00869 0.00873 1.73350 A41 2.20659 -0.00002 0.00000 -0.00112 -0.00117 2.20542 A42 1.87193 0.00026 0.00000 -0.00023 -0.00025 1.87168 A43 2.08613 -0.00022 0.00000 -0.00573 -0.00577 2.08037 A44 1.88543 0.00023 0.00000 0.00045 0.00044 1.88587 A45 2.12120 -0.00008 0.00000 -0.00103 -0.00103 2.12017 A46 2.27636 -0.00015 0.00000 0.00059 0.00059 2.27695 A47 1.88603 -0.00003 0.00000 0.00023 0.00024 1.88627 A48 2.11932 0.00003 0.00000 0.00112 0.00111 2.12044 A49 2.27768 0.00000 0.00000 -0.00139 -0.00140 2.27628 D1 -0.61955 0.00009 0.00000 -0.00267 -0.00266 -0.62221 D2 2.96279 0.00010 0.00000 0.00856 0.00855 2.97134 D3 1.17908 -0.00001 0.00000 0.00316 0.00313 1.18221 D4 2.77858 0.00000 0.00000 -0.00659 -0.00658 2.77201 D5 0.07774 0.00000 0.00000 0.00463 0.00463 0.08237 D6 -1.70597 -0.00010 0.00000 -0.00077 -0.00079 -1.70676 D7 0.00520 -0.00011 0.00000 -0.00376 -0.00376 0.00144 D8 -2.88651 -0.00001 0.00000 -0.00380 -0.00380 -2.89030 D9 2.89204 -0.00007 0.00000 -0.00021 -0.00021 2.89183 D10 0.00033 0.00003 0.00000 -0.00025 -0.00025 0.00008 D11 2.77333 0.00003 0.00000 0.01681 0.01679 2.79012 D12 -1.51927 0.00004 0.00000 0.01770 0.01769 -1.50159 D13 0.57217 0.00006 0.00000 0.01696 0.01697 0.58914 D14 -0.79348 -0.00001 0.00000 0.00576 0.00575 -0.78773 D15 1.19709 0.00000 0.00000 0.00665 0.00665 1.20375 D16 -2.99464 0.00002 0.00000 0.00591 0.00593 -2.98871 D17 1.02087 -0.00002 0.00000 0.00780 0.00782 1.02869 D18 3.01145 -0.00001 0.00000 0.00869 0.00872 3.02017 D19 -1.18029 0.00001 0.00000 0.00795 0.00800 -1.17229 D20 -1.03452 0.00000 0.00000 0.01839 0.01844 -1.01609 D21 1.21293 -0.00003 0.00000 0.01860 0.01861 1.23154 D22 -2.97361 -0.00027 0.00000 0.01371 0.01371 -2.95990 D23 1.07341 0.00015 0.00000 0.01865 0.01869 1.09210 D24 -2.96232 0.00011 0.00000 0.01887 0.01886 -2.94345 D25 -0.86567 -0.00013 0.00000 0.01397 0.01396 -0.85171 D26 3.13775 0.00012 0.00000 0.01845 0.01849 -3.12695 D27 -0.89798 0.00008 0.00000 0.01867 0.01866 -0.87932 D28 1.19866 -0.00015 0.00000 0.01378 0.01376 1.21242 D29 0.62286 -0.00001 0.00000 -0.00332 -0.00332 0.61953 D30 -2.77047 -0.00007 0.00000 -0.00278 -0.00279 -2.77327 D31 -2.97721 0.00009 0.00000 0.00740 0.00741 -2.96980 D32 -0.08735 0.00003 0.00000 0.00794 0.00794 -0.07941 D33 -1.18608 0.00019 0.00000 0.00446 0.00449 -1.18159 D34 1.70377 0.00013 0.00000 0.00499 0.00502 1.70879 D35 -0.60342 0.00002 0.00000 0.01730 0.01730 -0.58612 D36 -2.80336 0.00004 0.00000 0.01708 0.01710 -2.78627 D37 1.48724 0.00005 0.00000 0.01810 0.01812 1.50536 D38 2.98085 -0.00006 0.00000 0.00715 0.00713 2.98797 D39 0.78090 -0.00004 0.00000 0.00693 0.00693 0.78783 D40 -1.21168 -0.00002 0.00000 0.00796 0.00795 -1.20373 D41 1.16358 -0.00008 0.00000 0.00882 0.00877 1.17235 D42 -1.03637 -0.00007 0.00000 0.00860 0.00857 -1.02780 D43 -3.02895 -0.00005 0.00000 0.00963 0.00959 -3.01936 D44 0.99593 0.00019 0.00000 0.01867 0.01862 1.01455 D45 -1.24943 0.00004 0.00000 0.01734 0.01732 -1.23211 D46 2.94335 -0.00004 0.00000 0.01534 0.01533 2.95869 D47 -1.11180 0.00022 0.00000 0.01786 0.01781 -1.09398 D48 2.92602 0.00007 0.00000 0.01653 0.01652 2.94254 D49 0.83562 -0.00002 0.00000 0.01453 0.01453 0.85015 D50 3.10692 0.00017 0.00000 0.01779 0.01776 3.12468 D51 0.86156 0.00002 0.00000 0.01647 0.01646 0.87802 D52 -1.22885 -0.00006 0.00000 0.01446 0.01447 -1.21437 D53 0.02069 -0.00003 0.00000 -0.02228 -0.02228 -0.00159 D54 2.21247 -0.00005 0.00000 -0.02268 -0.02270 2.18977 D55 -2.04118 -0.00005 0.00000 -0.02373 -0.02373 -2.06491 D56 -2.17172 -0.00001 0.00000 -0.02209 -0.02208 -2.19380 D57 0.02006 -0.00003 0.00000 -0.02249 -0.02249 -0.00244 D58 2.04960 -0.00003 0.00000 -0.02354 -0.02353 2.02607 D59 2.08391 0.00000 0.00000 -0.02312 -0.02312 2.06079 D60 -2.00750 -0.00002 0.00000 -0.02352 -0.02353 -2.03103 D61 0.02204 -0.00002 0.00000 -0.02457 -0.02457 -0.00252 D62 -0.12186 -0.00006 0.00000 -0.00098 -0.00096 -0.12282 D63 3.03877 -0.00004 0.00000 -0.00086 -0.00083 3.03793 D64 0.12447 0.00002 0.00000 -0.00038 -0.00040 0.12407 D65 -3.03430 -0.00005 0.00000 -0.00251 -0.00255 -3.03685 D66 0.02221 -0.00016 0.00000 -0.02135 -0.02137 0.00084 D67 -1.79896 -0.00011 0.00000 -0.02526 -0.02524 -1.82420 D68 1.85703 -0.00007 0.00000 -0.00942 -0.00941 1.84763 D69 1.84436 -0.00007 0.00000 -0.02380 -0.02384 1.82052 D70 0.02319 -0.00002 0.00000 -0.02770 -0.02771 -0.00452 D71 -2.60400 0.00001 0.00000 -0.01186 -0.01188 -2.61588 D72 -1.83073 -0.00012 0.00000 -0.01406 -0.01408 -1.84481 D73 2.63129 -0.00007 0.00000 -0.01796 -0.01795 2.61333 D74 0.00410 -0.00003 0.00000 -0.00212 -0.00212 0.00197 D75 -1.87358 -0.00005 0.00000 0.00889 0.00895 -1.86462 D76 1.24671 -0.00006 0.00000 0.00873 0.00879 1.25550 D77 0.07153 0.00006 0.00000 0.00193 0.00192 0.07345 D78 -3.09137 0.00004 0.00000 0.00177 0.00175 -3.08962 D79 2.72461 0.00004 0.00000 0.01087 0.01087 2.73547 D80 -0.43829 0.00002 0.00000 0.01071 0.01070 -0.42759 D81 1.85330 0.00008 0.00000 0.01104 0.01099 1.86429 D82 -1.26902 0.00015 0.00000 0.01339 0.01335 -1.25567 D83 -0.07832 -0.00001 0.00000 0.00153 0.00154 -0.07678 D84 3.08255 0.00006 0.00000 0.00388 0.00391 3.08645 D85 -2.74758 -0.00003 0.00000 0.01461 0.01458 -2.73300 D86 0.41328 0.00004 0.00000 0.01697 0.01695 0.43023 Item Value Threshold Converged? Maximum Force 0.000936 0.000015 NO RMS Force 0.000140 0.000010 NO Maximum Displacement 0.056848 0.000060 NO RMS Displacement 0.014003 0.000040 NO Predicted change in Energy=-2.341930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863369 1.182083 0.612145 2 6 0 0.454272 0.975170 0.215968 3 6 0 -0.527263 3.526455 0.208906 4 6 0 -1.366700 2.491965 0.609280 5 1 0 -1.407571 0.397700 1.133213 6 1 0 -2.296900 2.712212 1.128217 7 6 0 1.038663 1.827003 -0.891789 8 1 0 2.131494 1.813313 -0.856267 9 1 0 0.771119 1.334846 -1.836036 10 6 0 0.480159 3.281574 -0.895073 11 1 0 1.282990 4.023018 -0.858782 12 1 0 -0.044474 3.465782 -1.841806 13 1 0 -0.840417 4.558157 0.350842 14 1 0 0.912487 -0.000391 0.360763 15 8 0 3.054999 3.436821 1.212043 16 6 0 0.869582 3.349605 2.017422 17 6 0 1.368949 2.043317 2.018357 18 1 0 0.105001 3.744059 2.670453 19 1 0 1.064390 1.241781 2.675209 20 6 0 1.961790 4.237982 1.563669 21 8 0 2.000202 5.434694 1.456058 22 6 0 2.776583 2.111644 1.567524 23 8 0 3.605019 1.246639 1.464863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391383 0.000000 3 C 2.402426 2.733591 0.000000 4 C 1.403261 2.402353 1.391088 0.000000 5 H 1.087623 2.154361 3.379111 2.159194 0.000000 6 H 2.159315 3.379122 2.154006 1.087694 2.479495 7 C 2.509077 1.514681 2.559646 2.912241 3.482470 8 H 3.394686 2.159918 3.337430 3.853020 4.299648 9 H 2.947623 2.107245 3.266610 3.448009 3.800181 10 C 2.912841 2.560192 1.514475 2.509472 3.999275 11 H 3.852454 3.336351 2.159525 3.394140 4.934581 12 H 3.450761 3.268995 2.107650 2.950326 4.485744 13 H 3.386249 3.812113 1.087483 2.147770 4.271202 14 H 2.148279 1.087495 3.812425 3.386486 2.477464 15 O 4.560409 3.716944 3.721145 4.561523 5.399722 16 C 3.110640 3.009263 2.291982 2.778376 3.831579 17 C 2.775320 2.286084 3.011550 3.109753 3.346730 18 H 3.426090 3.716615 2.550749 2.825257 3.981092 19 H 2.824190 2.547781 3.719643 3.426546 3.033284 20 C 4.269126 3.838600 2.921821 3.877922 5.126953 21 O 5.195857 4.880069 3.403651 4.551123 6.090029 22 C 3.876349 2.917431 3.842256 4.269621 4.542397 23 O 4.549482 3.400094 4.883722 5.196234 5.094777 6 7 8 9 10 6 H 0.000000 7 C 3.998750 0.000000 8 H 4.935269 1.093494 0.000000 9 H 4.482932 1.097908 1.743415 0.000000 10 C 3.482806 1.558112 2.210024 2.181702 0.000000 11 H 4.299069 2.209811 2.367016 2.905737 1.093432 12 H 3.802938 2.182043 2.904613 2.281691 1.097942 13 H 2.476523 3.540377 4.221794 4.215355 2.219435 14 H 4.271694 2.219048 2.501332 2.574639 3.540526 15 O 5.401380 3.329149 2.786853 4.350309 3.330741 16 C 3.350160 3.287919 3.494382 4.349493 2.939202 17 C 3.831217 2.936806 2.982925 3.964301 3.288055 18 H 3.035182 4.151673 4.502467 5.153296 3.614915 19 H 3.981661 3.614778 3.733187 4.521725 4.153191 20 C 4.544671 3.562899 3.429856 4.626434 3.025782 21 O 5.097497 4.410484 4.298661 5.399748 3.531893 22 C 5.127758 3.024831 2.525847 4.026105 3.564643 23 O 6.090475 3.532253 2.807141 4.351402 4.413049 11 12 13 14 15 11 H 0.000000 12 H 1.743275 0.000000 13 H 2.501684 2.575756 0.000000 14 H 4.220472 4.216804 4.883967 0.000000 15 O 2.787823 4.351272 4.144071 4.138775 0.000000 16 C 2.982774 3.967700 2.676226 3.737491 2.330726 17 C 3.493499 4.349946 3.739830 2.670715 2.331256 18 H 3.731083 4.523302 2.633850 4.472986 3.305123 19 H 4.502461 5.155500 4.475413 2.631107 3.304781 20 C 2.524925 4.027238 3.070151 4.528998 1.400216 21 O 2.804587 4.351233 3.171583 5.650039 2.272363 22 C 3.430908 4.627697 4.533038 3.064607 1.399992 23 O 4.301096 5.401616 5.654122 3.166047 2.272297 16 17 18 19 20 16 C 0.000000 17 C 1.398484 0.000000 18 H 1.080105 2.217051 0.000000 19 H 2.216655 1.080126 2.679896 0.000000 20 C 1.479196 2.318352 2.217340 3.319348 0.000000 21 O 2.437421 3.495153 2.815100 4.465713 1.202154 22 C 2.317673 1.479645 3.319424 2.217032 2.277107 23 O 3.494338 2.437428 4.465498 2.814206 3.414395 21 22 23 21 O 0.000000 22 C 3.414360 0.000000 23 O 4.485010 1.202114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332443 -0.704454 -0.699445 2 6 0 1.407172 -1.367354 0.100795 3 6 0 1.413238 1.366229 0.099920 4 6 0 2.334746 0.698804 -0.700387 5 1 0 2.870104 -1.243911 -1.475866 6 1 0 2.874115 1.235580 -1.477581 7 6 0 1.031047 -0.778036 1.444481 8 1 0 0.075453 -1.181072 1.791082 9 1 0 1.778329 -1.140296 2.162631 10 6 0 1.033274 0.780074 1.443678 11 1 0 0.077962 1.185939 1.787546 12 1 0 1.779687 1.141394 2.163255 13 1 0 1.289126 2.441446 -0.005553 14 1 0 1.280046 -2.442511 -0.001790 15 8 0 -2.034917 0.001465 0.407430 16 6 0 -0.412677 0.698606 -1.113957 17 6 0 -0.412019 -0.699877 -1.112135 18 1 0 -0.124644 1.338699 -1.934898 19 1 0 -0.126931 -1.341196 -1.933174 20 6 0 -1.484787 1.139409 -0.195102 21 8 0 -1.875255 2.243753 0.075332 22 6 0 -1.486265 -1.137697 -0.193625 23 8 0 -1.878612 -2.241255 0.077115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962846 0.8581449 0.6608879 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3105130254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005407 0.000361 -0.003964 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679334524 A.U. after 13 cycles NFock= 13 Conv=0.73D-09 -V/T= 2.0092 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 -0.000230991 0.000044748 0.000049439 2 6 0.000330893 -0.000030587 -0.000051163 3 6 0.000218818 0.000314907 0.000020765 4 6 -0.000235050 -0.000224318 -0.000018314 5 1 0.000006171 -0.000048597 0.000022044 6 1 0.000010643 0.000014563 0.000003318 7 6 -0.000052889 -0.000001821 -0.000082620 8 1 -0.000040698 0.000017718 -0.000009614 9 1 0.000003101 -0.000008365 -0.000007352 10 6 0.000015625 -0.000053666 0.000015777 11 1 -0.000005003 0.000020594 -0.000024812 12 1 -0.000018977 -0.000027831 0.000010421 13 1 0.000013547 0.000003675 -0.000028668 14 1 -0.000032447 -0.000003781 0.000014794 15 8 0.000018175 -0.000040113 0.000008339 16 6 -0.000115498 -0.000187039 -0.000059002 17 6 0.000025697 0.000254588 0.000058965 18 1 0.000013034 -0.000001251 0.000034785 19 1 -0.000028258 -0.000013070 0.000019577 20 6 0.000026292 -0.000003916 0.000041515 21 8 -0.000012263 0.000012230 0.000001710 22 6 0.000059686 -0.000010159 -0.000001810 23 8 0.000030393 -0.000028511 -0.000018096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330893 RMS 0.000091780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271227 RMS 0.000037371 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02618 0.00140 0.00271 0.00499 0.00772 Eigenvalues --- 0.01103 0.01262 0.01573 0.01726 0.02324 Eigenvalues --- 0.02409 0.02542 0.02822 0.03130 0.03239 Eigenvalues --- 0.03568 0.03861 0.04017 0.04050 0.04142 Eigenvalues --- 0.04332 0.04533 0.04735 0.04957 0.06061 Eigenvalues --- 0.06288 0.06874 0.07088 0.07844 0.08577 Eigenvalues --- 0.10113 0.10417 0.11148 0.11381 0.11613 Eigenvalues --- 0.13407 0.14595 0.17205 0.18063 0.19719 Eigenvalues --- 0.20672 0.21558 0.24075 0.24141 0.24856 Eigenvalues --- 0.25088 0.26814 0.27977 0.28258 0.28438 Eigenvalues --- 0.29003 0.29071 0.29325 0.29459 0.29534 Eigenvalues --- 0.29716 0.29730 0.29903 0.30144 0.35706 Eigenvalues --- 0.37174 0.75130 0.75992 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 R19 1 0.58966 0.57152 -0.16226 0.14874 -0.13593 D79 D73 D4 D1 D30 1 0.13406 0.12843 0.12345 0.11773 -0.11138 RFO step: Lambda0=1.974322060D-10 Lambda=-1.77092985D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098703 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62933 0.00023 0.00000 0.00122 0.00122 2.63055 R2 2.65178 -0.00002 0.00000 0.00008 0.00008 2.65186 R3 2.05531 0.00004 0.00000 0.00013 0.00013 2.05543 R4 2.86233 0.00003 0.00000 -0.00028 -0.00028 2.86206 R5 2.05507 -0.00001 0.00000 -0.00008 -0.00008 2.05499 R6 4.32007 0.00007 0.00000 0.00274 0.00274 4.32281 R7 2.62877 0.00027 0.00000 0.00156 0.00156 2.63034 R8 2.86194 0.00001 0.00000 -0.00009 -0.00009 2.86186 R9 2.05505 0.00000 0.00000 -0.00005 -0.00005 2.05500 R10 4.33122 0.00004 0.00000 -0.00196 -0.00196 4.32926 R11 2.05544 0.00000 0.00000 -0.00003 -0.00003 2.05542 R12 2.06640 -0.00004 0.00000 -0.00006 -0.00006 2.06635 R13 2.07475 0.00001 0.00000 0.00003 0.00003 2.07478 R14 2.94441 0.00000 0.00000 0.00001 0.00001 2.94442 R15 2.06629 0.00001 0.00000 0.00007 0.00007 2.06635 R16 2.07481 0.00000 0.00000 -0.00001 -0.00001 2.07480 R17 2.64602 0.00002 0.00000 0.00009 0.00009 2.64612 R18 2.64560 -0.00004 0.00000 -0.00001 -0.00001 2.64560 R19 2.64275 -0.00008 0.00000 -0.00053 -0.00053 2.64222 R20 2.04110 0.00001 0.00000 0.00008 0.00008 2.04118 R21 2.79528 0.00003 0.00000 0.00046 0.00046 2.79573 R22 2.04114 0.00003 0.00000 0.00006 0.00006 2.04120 R23 2.79612 0.00007 0.00000 -0.00003 -0.00003 2.79609 R24 2.27174 0.00001 0.00000 -0.00002 -0.00002 2.27172 R25 2.27167 0.00004 0.00000 0.00005 0.00005 2.27172 A1 2.06907 -0.00001 0.00000 -0.00013 -0.00013 2.06894 A2 2.09787 -0.00003 0.00000 -0.00044 -0.00044 2.09743 A3 2.08829 0.00003 0.00000 0.00047 0.00047 2.08876 A4 2.08286 -0.00002 0.00000 0.00002 0.00002 2.08288 A5 2.08807 -0.00003 0.00000 -0.00026 -0.00026 2.08780 A6 1.65583 -0.00001 0.00000 -0.00078 -0.00078 1.65504 A7 2.02563 0.00003 0.00000 0.00047 0.00046 2.02609 A8 1.73095 0.00004 0.00000 0.00031 0.00031 1.73126 A9 1.71690 0.00000 0.00000 -0.00002 -0.00002 1.71688 A10 2.08399 -0.00003 0.00000 -0.00061 -0.00061 2.08339 A11 2.08769 0.00001 0.00000 -0.00010 -0.00010 2.08759 A12 1.65417 -0.00001 0.00000 0.00066 0.00066 1.65483 A13 2.02650 0.00001 0.00000 0.00010 0.00010 2.02660 A14 1.72876 0.00002 0.00000 0.00049 0.00049 1.72926 A15 1.71703 0.00002 0.00000 0.00021 0.00021 1.71724 A16 2.06953 -0.00003 0.00000 -0.00016 -0.00016 2.06936 A17 2.08839 0.00003 0.00000 0.00029 0.00029 2.08868 A18 2.09763 0.00000 0.00000 -0.00029 -0.00029 2.09733 A19 1.93348 0.00001 0.00000 0.00007 0.00007 1.93355 A20 1.85758 0.00000 0.00000 -0.00010 -0.00010 1.85749 A21 1.96954 0.00000 0.00000 0.00016 0.00016 1.96970 A22 1.83989 0.00000 0.00000 0.00001 0.00001 1.83991 A23 1.94979 -0.00004 0.00000 -0.00015 -0.00015 1.94964 A24 1.90638 0.00003 0.00000 0.00000 0.00000 1.90638 A25 1.96909 0.00004 0.00000 0.00016 0.00016 1.96926 A26 1.93325 0.00000 0.00000 0.00002 0.00002 1.93327 A27 1.85832 -0.00002 0.00000 -0.00014 -0.00014 1.85818 A28 1.94956 -0.00002 0.00000 0.00013 0.00013 1.94970 A29 1.90681 0.00000 0.00000 -0.00030 -0.00030 1.90651 A30 1.83972 0.00001 0.00000 0.00009 0.00009 1.83981 A31 1.89923 -0.00002 0.00000 0.00004 0.00004 1.89927 A32 1.86525 0.00004 0.00000 0.00090 0.00090 1.86616 A33 1.58827 -0.00001 0.00000 0.00016 0.00016 1.58843 A34 1.73312 0.00001 0.00000 0.00064 0.00064 1.73376 A35 2.20618 0.00002 0.00000 -0.00003 -0.00004 2.20614 A36 1.87290 -0.00004 0.00000 -0.00042 -0.00042 1.87249 A37 2.08153 0.00000 0.00000 -0.00043 -0.00043 2.08110 A38 1.86820 0.00000 0.00000 -0.00065 -0.00065 1.86755 A39 1.59071 0.00000 0.00000 -0.00038 -0.00038 1.59033 A40 1.73350 -0.00001 0.00000 -0.00074 -0.00074 1.73276 A41 2.20542 -0.00001 0.00000 -0.00003 -0.00003 2.20539 A42 1.87168 0.00004 0.00000 0.00062 0.00062 1.87230 A43 2.08037 -0.00002 0.00000 0.00034 0.00034 2.08070 A44 1.88587 0.00003 0.00000 0.00008 0.00008 1.88595 A45 2.12017 0.00000 0.00000 0.00006 0.00006 2.12023 A46 2.27695 -0.00003 0.00000 -0.00014 -0.00014 2.27681 A47 1.88627 -0.00002 0.00000 -0.00029 -0.00029 1.88598 A48 2.12044 0.00000 0.00000 0.00005 0.00005 2.12048 A49 2.27628 0.00002 0.00000 0.00024 0.00024 2.27652 D1 -0.62221 -0.00003 0.00000 0.00049 0.00049 -0.62172 D2 2.97134 -0.00001 0.00000 -0.00017 -0.00016 2.97117 D3 1.18221 0.00000 0.00000 0.00039 0.00039 1.18259 D4 2.77201 -0.00002 0.00000 0.00087 0.00087 2.77288 D5 0.08237 0.00000 0.00000 0.00022 0.00022 0.08259 D6 -1.70676 0.00001 0.00000 0.00077 0.00077 -1.70599 D7 0.00144 -0.00002 0.00000 -0.00107 -0.00107 0.00037 D8 -2.89030 0.00001 0.00000 -0.00029 -0.00029 -2.89060 D9 2.89183 -0.00003 0.00000 -0.00158 -0.00158 2.89025 D10 0.00008 0.00000 0.00000 -0.00080 -0.00080 -0.00072 D11 2.79012 0.00002 0.00000 -0.00026 -0.00026 2.78986 D12 -1.50159 0.00002 0.00000 -0.00027 -0.00027 -1.50185 D13 0.58914 0.00005 0.00000 -0.00023 -0.00023 0.58891 D14 -0.78773 -0.00002 0.00000 0.00019 0.00019 -0.78754 D15 1.20375 -0.00002 0.00000 0.00019 0.00019 1.20394 D16 -2.98871 0.00002 0.00000 0.00022 0.00022 -2.98849 D17 1.02869 0.00001 0.00000 0.00047 0.00047 1.02916 D18 3.02017 0.00001 0.00000 0.00047 0.00047 3.02063 D19 -1.17229 0.00005 0.00000 0.00050 0.00050 -1.17179 D20 -1.01609 -0.00001 0.00000 -0.00144 -0.00144 -1.01753 D21 1.23154 -0.00003 0.00000 -0.00181 -0.00181 1.22973 D22 -2.95990 -0.00005 0.00000 -0.00163 -0.00163 -2.96154 D23 1.09210 -0.00002 0.00000 -0.00155 -0.00155 1.09055 D24 -2.94345 -0.00004 0.00000 -0.00192 -0.00192 -2.94537 D25 -0.85171 -0.00006 0.00000 -0.00174 -0.00174 -0.85346 D26 -3.12695 0.00002 0.00000 -0.00100 -0.00100 -3.12794 D27 -0.87932 0.00001 0.00000 -0.00136 -0.00136 -0.88068 D28 1.21242 -0.00002 0.00000 -0.00118 -0.00118 1.21124 D29 0.61953 0.00004 0.00000 0.00135 0.00135 0.62088 D30 -2.77327 0.00001 0.00000 0.00066 0.00066 -2.77261 D31 -2.96980 0.00001 0.00000 -0.00011 -0.00011 -2.96991 D32 -0.07941 -0.00002 0.00000 -0.00080 -0.00080 -0.08022 D33 -1.18159 0.00003 0.00000 0.00051 0.00051 -1.18108 D34 1.70879 0.00000 0.00000 -0.00018 -0.00018 1.70861 D35 -0.58612 -0.00003 0.00000 -0.00123 -0.00123 -0.58735 D36 -2.78627 -0.00003 0.00000 -0.00155 -0.00155 -2.78782 D37 1.50536 -0.00003 0.00000 -0.00159 -0.00159 1.50377 D38 2.98797 0.00000 0.00000 0.00022 0.00022 2.98820 D39 0.78783 0.00000 0.00000 -0.00010 -0.00010 0.78773 D40 -1.20373 0.00000 0.00000 -0.00014 -0.00014 -1.20387 D41 1.17235 -0.00004 0.00000 -0.00032 -0.00032 1.17203 D42 -1.02780 -0.00004 0.00000 -0.00064 -0.00064 -1.02844 D43 -3.01936 -0.00004 0.00000 -0.00068 -0.00068 -3.02004 D44 1.01455 0.00003 0.00000 -0.00114 -0.00114 1.01341 D45 -1.23211 0.00000 0.00000 -0.00141 -0.00141 -1.23352 D46 2.95869 0.00001 0.00000 -0.00108 -0.00108 2.95760 D47 -1.09398 0.00006 0.00000 -0.00077 -0.00077 -1.09476 D48 2.94254 0.00003 0.00000 -0.00104 -0.00104 2.94150 D49 0.85015 0.00003 0.00000 -0.00071 -0.00071 0.84944 D50 3.12468 0.00004 0.00000 -0.00106 -0.00106 3.12362 D51 0.87802 0.00001 0.00000 -0.00133 -0.00133 0.87669 D52 -1.21437 0.00001 0.00000 -0.00100 -0.00100 -1.21537 D53 -0.00159 -0.00001 0.00000 0.00070 0.00070 -0.00089 D54 2.18977 0.00000 0.00000 0.00096 0.00096 2.19073 D55 -2.06491 -0.00001 0.00000 0.00097 0.00097 -2.06394 D56 -2.19380 0.00000 0.00000 0.00061 0.00061 -2.19319 D57 -0.00244 0.00000 0.00000 0.00087 0.00087 -0.00157 D58 2.02607 0.00000 0.00000 0.00088 0.00088 2.02695 D59 2.06079 0.00000 0.00000 0.00068 0.00068 2.06147 D60 -2.03103 0.00001 0.00000 0.00094 0.00094 -2.03009 D61 -0.00252 0.00001 0.00000 0.00095 0.00095 -0.00158 D62 -0.12282 -0.00001 0.00000 0.00004 0.00004 -0.12277 D63 3.03793 -0.00001 0.00000 0.00016 0.00016 3.03809 D64 0.12407 -0.00001 0.00000 -0.00037 -0.00037 0.12369 D65 -3.03685 0.00000 0.00000 -0.00037 -0.00037 -3.03722 D66 0.00084 -0.00001 0.00000 0.00129 0.00129 0.00213 D67 -1.82420 0.00000 0.00000 0.00237 0.00237 -1.82183 D68 1.84763 -0.00001 0.00000 0.00044 0.00044 1.84806 D69 1.82052 0.00002 0.00000 0.00225 0.00225 1.82276 D70 -0.00452 0.00003 0.00000 0.00333 0.00333 -0.00120 D71 -2.61588 0.00002 0.00000 0.00140 0.00140 -2.61449 D72 -1.84481 -0.00002 0.00000 0.00037 0.00037 -1.84444 D73 2.61333 -0.00001 0.00000 0.00145 0.00145 2.61478 D74 0.00197 -0.00002 0.00000 -0.00048 -0.00048 0.00149 D75 -1.86462 -0.00002 0.00000 -0.00083 -0.00083 -1.86545 D76 1.25550 -0.00002 0.00000 -0.00095 -0.00095 1.25454 D77 0.07345 0.00002 0.00000 0.00028 0.00028 0.07373 D78 -3.08962 0.00002 0.00000 0.00016 0.00016 -3.08946 D79 2.73547 -0.00001 0.00000 -0.00130 -0.00130 2.73418 D80 -0.42759 -0.00001 0.00000 -0.00142 -0.00142 -0.42901 D81 1.86429 0.00002 0.00000 -0.00029 -0.00029 1.86400 D82 -1.25567 0.00001 0.00000 -0.00029 -0.00029 -1.25595 D83 -0.07678 0.00001 0.00000 0.00053 0.00053 -0.07625 D84 3.08645 0.00001 0.00000 0.00054 0.00054 3.08699 D85 -2.73300 0.00000 0.00000 -0.00110 -0.00110 -2.73410 D86 0.43023 0.00000 0.00000 -0.00109 -0.00109 0.42914 Item Value Threshold Converged? Maximum Force 0.000271 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.004458 0.000060 NO RMS Displacement 0.000987 0.000040 NO Predicted change in Energy=-8.853364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863284 1.181520 0.611955 2 6 0 0.454901 0.975137 0.215048 3 6 0 -0.527099 3.526658 0.209488 4 6 0 -1.367084 2.491268 0.609259 5 1 0 -1.406440 0.396673 1.133554 6 1 0 -2.297260 2.711452 1.128236 7 6 0 1.038601 1.827602 -0.892387 8 1 0 2.131417 1.814499 -0.857126 9 1 0 0.771087 1.335575 -1.836730 10 6 0 0.479526 3.281962 -0.895196 11 1 0 1.282033 4.023853 -0.859803 12 1 0 -0.046105 3.465587 -1.841483 13 1 0 -0.840667 4.558198 0.351495 14 1 0 0.913422 -0.000229 0.359889 15 8 0 3.055844 3.435713 1.212894 16 6 0 0.869528 3.349970 2.016872 17 6 0 1.368772 2.043937 2.019296 18 1 0 0.105516 3.745392 2.670054 19 1 0 1.062728 1.242599 2.675752 20 6 0 1.962684 4.237613 1.563181 21 8 0 2.001576 5.434215 1.454667 22 6 0 2.776638 2.110884 1.569043 23 8 0 3.604668 1.245352 1.467223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392027 0.000000 3 C 2.403055 2.733974 0.000000 4 C 1.403304 2.402848 1.391914 0.000000 5 H 1.087689 2.154730 3.379932 2.159574 0.000000 6 H 2.159520 3.379807 2.154560 1.087680 2.480281 7 C 2.509508 1.514535 2.559753 2.912509 3.482846 8 H 3.395158 2.159814 3.337193 3.853286 4.299938 9 H 2.948044 2.107056 3.266977 3.448226 3.800756 10 C 2.913160 2.560213 1.514430 2.509692 3.999698 11 H 3.853221 3.336783 2.159524 3.394817 4.935361 12 H 3.450232 3.268435 2.107503 2.949648 4.485486 13 H 3.386785 3.812537 1.087459 2.148432 4.272003 14 H 2.148662 1.087455 3.812696 3.386805 2.477468 15 O 4.560930 3.716859 3.721905 4.562745 5.399448 16 C 3.111046 3.009704 2.290944 2.778701 3.831742 17 C 2.776049 2.287533 3.011345 3.110180 3.346613 18 H 3.427504 3.717987 2.549986 2.826349 3.982557 19 H 2.823563 2.548735 3.718459 3.425427 3.031625 20 C 4.269734 3.838570 2.921808 3.879052 5.127220 21 O 5.196441 4.879778 3.403445 4.552309 6.090526 22 C 3.876695 2.917822 3.842848 4.270399 4.541620 23 O 4.549523 3.400293 4.884440 5.196800 5.093407 6 7 8 9 10 6 H 0.000000 7 C 3.999010 0.000000 8 H 4.935522 1.093464 0.000000 9 H 4.483171 1.097924 1.743413 0.000000 10 C 3.482859 1.558119 2.209896 2.181724 0.000000 11 H 4.299539 2.209941 2.367003 2.905562 1.093468 12 H 3.802059 2.181826 2.904591 2.281398 1.097936 13 H 2.476987 3.540487 4.221603 4.215612 2.219443 14 H 4.272242 2.219195 2.501575 2.574833 3.540661 15 O 5.402541 3.329790 2.787093 4.350966 3.332432 16 C 3.350512 3.287853 3.494267 4.349452 2.938855 17 C 3.831365 2.938318 2.984640 3.965847 3.289032 18 H 3.036374 4.152053 4.502624 5.153766 3.614645 19 H 3.980183 3.615857 3.735023 4.522852 4.153408 20 C 4.545929 3.562568 3.428970 4.626134 3.025995 21 O 5.099018 4.409494 4.296927 5.398726 3.531386 22 C 5.128298 3.026493 2.527934 4.027732 3.566598 23 O 6.090741 3.534328 2.810159 4.353553 4.415350 11 12 13 14 15 11 H 0.000000 12 H 1.743361 0.000000 13 H 2.501724 2.575711 0.000000 14 H 4.220990 4.216468 4.884276 0.000000 15 O 2.790769 4.353413 4.145453 4.138029 0.000000 16 C 2.983209 3.967198 2.675456 3.737827 2.331032 17 C 3.495255 4.350699 3.739611 2.672001 2.330995 18 H 3.731169 4.522748 2.632799 4.474287 3.305095 19 H 4.503734 5.155249 4.474179 2.632514 3.304878 20 C 2.525832 4.027778 3.070787 4.528594 1.400265 21 O 2.804217 4.351218 3.172181 5.649406 2.272431 22 C 3.434033 4.629771 4.533946 3.064380 1.399989 23 O 4.304619 5.404176 5.655157 3.165512 2.272349 16 17 18 19 20 16 C 0.000000 17 C 1.398204 0.000000 18 H 1.080148 2.216811 0.000000 19 H 2.216408 1.080157 2.679601 0.000000 20 C 1.479437 2.317970 2.217323 3.319314 0.000000 21 O 2.437556 3.494743 2.815019 4.465661 1.202141 22 C 2.317963 1.479627 3.319448 2.217254 2.277176 23 O 3.494642 2.437571 4.465542 2.814607 3.414519 21 22 23 21 O 0.000000 22 C 3.414429 0.000000 23 O 4.485157 1.202143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332165 -0.706763 -0.699113 2 6 0 1.406337 -1.368052 0.102933 3 6 0 1.413751 1.365907 0.097899 4 6 0 2.335669 0.696534 -0.701746 5 1 0 2.868367 -1.248087 -1.475336 6 1 0 2.875140 1.232181 -1.479628 7 6 0 1.031159 -0.776387 1.445688 8 1 0 0.075334 -1.177979 1.793229 9 1 0 1.778377 -1.138277 2.164116 10 6 0 1.034677 0.781725 1.442716 11 1 0 0.080154 1.189011 1.787210 12 1 0 1.782370 1.143115 2.160919 13 1 0 1.290621 2.441090 -0.008811 14 1 0 1.278215 -2.443160 0.001506 15 8 0 -2.035374 0.001971 0.407403 16 6 0 -0.412298 0.698405 -1.113882 17 6 0 -0.412983 -0.699797 -1.112105 18 1 0 -0.124970 1.338242 -1.935326 19 1 0 -0.127104 -1.341357 -1.932723 20 6 0 -1.484523 1.139691 -0.195007 21 8 0 -1.874326 2.244250 0.075453 22 6 0 -1.487213 -1.137482 -0.193542 23 8 0 -1.879918 -2.240903 0.077369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961325 0.8578810 0.6607377 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2333148426 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000342 -0.000077 0.000229 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679334969 A.U. after 11 cycles NFock= 11 Conv=0.42D-09 -V/T= 2.0092 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 0.000257329 0.000074272 -0.000092703 2 6 -0.000221860 0.000076538 0.000185227 3 6 -0.000115495 -0.000214541 0.000180509 4 6 0.000177523 0.000126769 -0.000102578 5 1 -0.000015158 0.000002352 -0.000033761 6 1 0.000003884 -0.000004310 0.000008914 7 6 -0.000034872 -0.000010521 -0.000068605 8 1 -0.000006375 0.000003974 0.000005146 9 1 0.000014271 0.000005600 -0.000010233 10 6 0.000007426 -0.000021865 -0.000014549 11 1 -0.000007993 -0.000004630 -0.000018545 12 1 -0.000011496 -0.000005049 0.000005660 13 1 0.000007171 0.000009086 -0.000019708 14 1 -0.000003282 -0.000010274 0.000013572 15 8 -0.000010818 0.000018561 0.000003466 16 6 -0.000093868 0.000109897 -0.000089036 17 6 0.000033887 -0.000108466 0.000002647 18 1 0.000015406 -0.000023875 0.000015605 19 1 0.000009550 0.000001625 0.000009764 20 6 -0.000005387 -0.000024960 0.000023552 21 8 0.000001796 0.000002465 0.000003900 22 6 0.000009270 -0.000009098 0.000002411 23 8 -0.000010910 0.000006452 -0.000010654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257329 RMS 0.000073724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267740 RMS 0.000034314 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 25 26 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02601 -0.00551 0.00266 0.00404 0.00781 Eigenvalues --- 0.01111 0.01282 0.01545 0.01711 0.02324 Eigenvalues --- 0.02411 0.02551 0.02829 0.03120 0.03237 Eigenvalues --- 0.03562 0.03867 0.04021 0.04052 0.04141 Eigenvalues --- 0.04336 0.04537 0.04754 0.04946 0.06090 Eigenvalues --- 0.06274 0.06871 0.07088 0.07832 0.08655 Eigenvalues --- 0.10145 0.10449 0.11217 0.11385 0.11669 Eigenvalues --- 0.13600 0.14669 0.17230 0.18085 0.19724 Eigenvalues --- 0.20682 0.21566 0.24129 0.24590 0.25045 Eigenvalues --- 0.25258 0.26967 0.28011 0.28416 0.28651 Eigenvalues --- 0.29011 0.29115 0.29325 0.29460 0.29536 Eigenvalues --- 0.29718 0.29748 0.29903 0.30549 0.35763 Eigenvalues --- 0.37217 0.75131 0.75993 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.58341 0.56459 -0.17125 0.15772 0.14194 R19 D30 D69 D4 D1 1 -0.13255 -0.12059 -0.11969 0.11887 0.11479 RFO step: Lambda0=6.203550259D-08 Lambda=-5.51268682D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.05511787 RMS(Int)= 0.00173480 Iteration 2 RMS(Cart)= 0.00202096 RMS(Int)= 0.00083510 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00083510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63055 -0.00026 0.00000 -0.05862 -0.05801 2.57254 R2 2.65186 -0.00005 0.00000 0.00241 0.00363 2.65549 R3 2.05543 -0.00001 0.00000 -0.00010 -0.00010 2.05534 R4 2.86206 0.00002 0.00000 0.00229 0.00182 2.86388 R5 2.05499 0.00001 0.00000 0.00208 0.00208 2.05707 R6 4.32281 -0.00004 0.00000 0.20090 0.20066 4.52347 R7 2.63034 -0.00027 0.00000 -0.04862 -0.04802 2.58232 R8 2.86186 0.00001 0.00000 0.01432 0.01416 2.87602 R9 2.05500 0.00000 0.00000 0.00242 0.00242 2.05742 R10 4.32926 -0.00004 0.00000 -0.14391 -0.14394 4.18531 R11 2.05542 0.00000 0.00000 -0.00034 -0.00034 2.05508 R12 2.06635 -0.00001 0.00000 0.00059 0.00059 2.06693 R13 2.07478 0.00000 0.00000 0.00030 0.00030 2.07508 R14 2.94442 -0.00004 0.00000 -0.00434 -0.00509 2.93933 R15 2.06635 -0.00001 0.00000 -0.00205 -0.00205 2.06431 R16 2.07480 0.00000 0.00000 -0.00116 -0.00116 2.07364 R17 2.64612 0.00000 0.00000 -0.01451 -0.01526 2.63086 R18 2.64560 0.00002 0.00000 0.01729 0.01680 2.66239 R19 2.64222 0.00005 0.00000 0.00017 0.00051 2.64273 R20 2.04118 -0.00001 0.00000 0.00088 0.00088 2.04207 R21 2.79573 -0.00003 0.00000 0.01285 0.01291 2.80864 R22 2.04120 0.00000 0.00000 -0.00180 -0.00180 2.03940 R23 2.79609 -0.00001 0.00000 -0.02056 -0.02016 2.77593 R24 2.27172 0.00000 0.00000 0.00065 0.00065 2.27236 R25 2.27172 -0.00001 0.00000 -0.00049 -0.00049 2.27123 A1 2.06894 0.00005 0.00000 0.01005 0.00998 2.07892 A2 2.09743 -0.00001 0.00000 0.00106 0.00123 2.09866 A3 2.08876 -0.00003 0.00000 -0.01134 -0.01144 2.07732 A4 2.08288 -0.00003 0.00000 0.00836 0.00733 2.09020 A5 2.08780 0.00003 0.00000 0.01681 0.01630 2.10411 A6 1.65504 -0.00001 0.00000 -0.04723 -0.04796 1.60708 A7 2.02609 0.00000 0.00000 0.00349 0.00261 2.02870 A8 1.73126 0.00006 0.00000 -0.00689 -0.00643 1.72482 A9 1.71688 -0.00002 0.00000 -0.01043 -0.00969 1.70720 A10 2.08339 -0.00002 0.00000 -0.02551 -0.02696 2.05642 A11 2.08759 0.00002 0.00000 0.00542 0.00432 2.09191 A12 1.65483 -0.00001 0.00000 0.04986 0.04960 1.70443 A13 2.02660 -0.00001 0.00000 -0.01505 -0.01634 2.01026 A14 1.72926 0.00005 0.00000 0.02539 0.02606 1.75531 A15 1.71724 -0.00001 0.00000 0.00499 0.00544 1.72268 A16 2.06936 0.00002 0.00000 0.00482 0.00444 2.07381 A17 2.08868 -0.00002 0.00000 -0.01380 -0.01389 2.07479 A18 2.09733 -0.00001 0.00000 -0.00077 -0.00117 2.09616 A19 1.93355 0.00001 0.00000 0.00082 0.00086 1.93441 A20 1.85749 0.00002 0.00000 0.00261 0.00278 1.86026 A21 1.96970 -0.00003 0.00000 -0.00319 -0.00350 1.96620 A22 1.83991 -0.00001 0.00000 -0.00225 -0.00230 1.83761 A23 1.94964 0.00001 0.00000 0.00216 0.00208 1.95172 A24 1.90638 0.00000 0.00000 -0.00009 0.00019 1.90658 A25 1.96926 -0.00001 0.00000 -0.00308 -0.00320 1.96606 A26 1.93327 0.00001 0.00000 0.00606 0.00621 1.93948 A27 1.85818 0.00000 0.00000 -0.00884 -0.00890 1.84928 A28 1.94970 0.00000 0.00000 0.00097 0.00055 1.95025 A29 1.90651 0.00000 0.00000 -0.00030 0.00016 1.90667 A30 1.83981 0.00000 0.00000 0.00515 0.00514 1.84495 A31 1.89927 0.00002 0.00000 0.00195 0.00160 1.90088 A32 1.86616 -0.00001 0.00000 0.03739 0.03579 1.90195 A33 1.58843 0.00001 0.00000 0.02281 0.02469 1.61313 A34 1.73376 0.00002 0.00000 0.03669 0.03695 1.77071 A35 2.20614 -0.00001 0.00000 -0.02120 -0.02393 2.18221 A36 1.87249 0.00000 0.00000 -0.01612 -0.01592 1.85657 A37 2.08110 0.00001 0.00000 -0.01273 -0.01540 2.06570 A38 1.86755 -0.00003 0.00000 -0.04508 -0.04685 1.82070 A39 1.59033 0.00001 0.00000 -0.02634 -0.02519 1.56513 A40 1.73276 0.00001 0.00000 -0.04575 -0.04440 1.68836 A41 2.20539 -0.00001 0.00000 0.01087 0.00701 2.21240 A42 1.87230 0.00000 0.00000 0.01891 0.01789 1.89019 A43 2.08070 0.00001 0.00000 0.03186 0.02908 2.10978 A44 1.88595 0.00000 0.00000 0.00503 0.00520 1.89115 A45 2.12023 0.00000 0.00000 0.00514 0.00505 2.12527 A46 2.27681 0.00000 0.00000 -0.01010 -0.01018 2.26663 A47 1.88598 -0.00002 0.00000 -0.00903 -0.00837 1.87761 A48 2.12048 0.00001 0.00000 -0.00544 -0.00580 2.11468 A49 2.27652 0.00001 0.00000 0.01434 0.01401 2.29053 D1 -0.62172 -0.00003 0.00000 0.03558 0.03548 -0.58625 D2 2.97117 -0.00001 0.00000 -0.03588 -0.03650 2.93468 D3 1.18259 0.00002 0.00000 0.00114 0.00087 1.18346 D4 2.77288 -0.00004 0.00000 0.03822 0.03815 2.81103 D5 0.08259 -0.00001 0.00000 -0.03325 -0.03382 0.04877 D6 -1.70599 0.00001 0.00000 0.00377 0.00354 -1.70245 D7 0.00037 0.00000 0.00000 -0.03935 -0.03975 -0.03937 D8 -2.89060 0.00000 0.00000 0.00385 0.00338 -2.88722 D9 2.89025 0.00001 0.00000 -0.04015 -0.04055 2.84969 D10 -0.00072 0.00001 0.00000 0.00305 0.00257 0.00185 D11 2.78986 0.00000 0.00000 -0.05427 -0.05455 2.73531 D12 -1.50185 0.00001 0.00000 -0.05508 -0.05531 -1.55716 D13 0.58891 0.00001 0.00000 -0.05534 -0.05530 0.53362 D14 -0.78754 -0.00001 0.00000 0.01804 0.01781 -0.76973 D15 1.20394 -0.00001 0.00000 0.01723 0.01705 1.22098 D16 -2.98849 -0.00001 0.00000 0.01698 0.01706 -2.97142 D17 1.02916 -0.00001 0.00000 0.00330 0.00391 1.03307 D18 3.02063 0.00000 0.00000 0.00248 0.00315 3.02378 D19 -1.17179 0.00000 0.00000 0.00223 0.00316 -1.16862 D20 -1.01753 0.00004 0.00000 -0.07276 -0.07102 -1.08855 D21 1.22973 0.00003 0.00000 -0.08396 -0.08354 1.14620 D22 -2.96154 0.00004 0.00000 -0.06204 -0.06228 -3.02382 D23 1.09055 0.00001 0.00000 -0.07675 -0.07512 1.01543 D24 -2.94537 0.00000 0.00000 -0.08795 -0.08763 -3.03301 D25 -0.85346 0.00001 0.00000 -0.06604 -0.06638 -0.91983 D26 -3.12794 0.00002 0.00000 -0.07760 -0.07647 3.07877 D27 -0.88068 0.00001 0.00000 -0.08880 -0.08899 -0.96967 D28 1.21124 0.00002 0.00000 -0.06689 -0.06773 1.14351 D29 0.62088 0.00003 0.00000 0.05255 0.05213 0.67301 D30 -2.77261 0.00003 0.00000 0.00721 0.00660 -2.76601 D31 -2.96991 0.00000 0.00000 -0.03828 -0.03873 -3.00864 D32 -0.08022 0.00000 0.00000 -0.08362 -0.08426 -0.16448 D33 -1.18108 -0.00002 0.00000 -0.00134 -0.00078 -1.18186 D34 1.70861 -0.00002 0.00000 -0.04668 -0.04631 1.66230 D35 -0.58735 -0.00001 0.00000 -0.06395 -0.06386 -0.65122 D36 -2.78782 -0.00001 0.00000 -0.06769 -0.06706 -2.85488 D37 1.50377 -0.00001 0.00000 -0.07190 -0.07127 1.43250 D38 2.98820 0.00001 0.00000 0.01852 0.01744 3.00564 D39 0.78773 0.00001 0.00000 0.01479 0.01424 0.80197 D40 -1.20387 0.00001 0.00000 0.01057 0.01004 -1.19383 D41 1.17203 0.00000 0.00000 0.00326 0.00205 1.17408 D42 -1.02844 0.00000 0.00000 -0.00048 -0.00114 -1.02958 D43 -3.02004 0.00000 0.00000 -0.00469 -0.00535 -3.02539 D44 1.01341 -0.00002 0.00000 -0.08790 -0.08936 0.92405 D45 -1.23352 -0.00001 0.00000 -0.08423 -0.08467 -1.31819 D46 2.95760 -0.00002 0.00000 -0.08001 -0.07964 2.87796 D47 -1.09476 0.00000 0.00000 -0.07829 -0.08043 -1.17519 D48 2.94150 0.00001 0.00000 -0.07461 -0.07574 2.86576 D49 0.84944 0.00000 0.00000 -0.07039 -0.07071 0.77873 D50 3.12362 0.00000 0.00000 -0.07032 -0.07164 3.05197 D51 0.87669 0.00001 0.00000 -0.06664 -0.06695 0.80974 D52 -1.21537 0.00000 0.00000 -0.06242 -0.06192 -1.27729 D53 -0.00089 -0.00001 0.00000 0.06640 0.06633 0.06543 D54 2.19073 0.00000 0.00000 0.07288 0.07257 2.26330 D55 -2.06394 0.00000 0.00000 0.07957 0.07930 -1.98464 D56 -2.19319 0.00000 0.00000 0.06608 0.06627 -2.12692 D57 -0.00157 0.00001 0.00000 0.07256 0.07252 0.07095 D58 2.02695 0.00001 0.00000 0.07925 0.07924 2.10619 D59 2.06147 0.00000 0.00000 0.06763 0.06775 2.12923 D60 -2.03009 0.00001 0.00000 0.07411 0.07400 -1.95609 D61 -0.00158 0.00001 0.00000 0.08079 0.08073 0.07915 D62 -0.12277 0.00000 0.00000 -0.00357 -0.00305 -0.12583 D63 3.03809 0.00000 0.00000 -0.00700 -0.00650 3.03159 D64 0.12369 -0.00001 0.00000 -0.01318 -0.01365 0.11005 D65 -3.03722 -0.00001 0.00000 -0.01948 -0.02028 -3.05750 D66 0.00213 0.00000 0.00000 0.08634 0.08553 0.08766 D67 -1.82183 0.00001 0.00000 0.15400 0.15427 -1.66756 D68 1.84806 0.00000 0.00000 0.02416 0.02392 1.87199 D69 1.82276 0.00000 0.00000 0.13761 0.13585 1.95861 D70 -0.00120 0.00001 0.00000 0.20528 0.20459 0.20340 D71 -2.61449 0.00000 0.00000 0.07544 0.07424 -2.54024 D72 -1.84444 -0.00002 0.00000 0.03636 0.03569 -1.80875 D73 2.61478 -0.00001 0.00000 0.10402 0.10443 2.71922 D74 0.00149 -0.00001 0.00000 -0.02582 -0.02591 -0.02442 D75 -1.86545 0.00001 0.00000 -0.03123 -0.03012 -1.89557 D76 1.25454 0.00001 0.00000 -0.02714 -0.02605 1.22850 D77 0.07373 0.00001 0.00000 0.01925 0.01879 0.09253 D78 -3.08946 0.00001 0.00000 0.02335 0.02287 -3.06659 D79 2.73418 -0.00001 0.00000 -0.07632 -0.07645 2.65773 D80 -0.42901 -0.00001 0.00000 -0.07222 -0.07238 -0.50139 D81 1.86400 -0.00001 0.00000 -0.03641 -0.03766 1.82633 D82 -1.25595 -0.00001 0.00000 -0.02902 -0.02977 -1.28572 D83 -0.07625 0.00001 0.00000 0.02521 0.02567 -0.05058 D84 3.08699 0.00001 0.00000 0.03260 0.03356 3.12055 D85 -2.73410 0.00001 0.00000 -0.08651 -0.08793 -2.82203 D86 0.42914 0.00001 0.00000 -0.07912 -0.08003 0.34910 Item Value Threshold Converged? Maximum Force 0.000268 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.224685 0.000060 NO RMS Displacement 0.055320 0.000040 NO Predicted change in Energy=-1.222285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823211 1.162434 0.579547 2 6 0 0.456684 0.965867 0.159487 3 6 0 -0.523160 3.508339 0.263241 4 6 0 -1.339272 2.469079 0.611419 5 1 0 -1.354963 0.372145 1.104558 6 1 0 -2.257662 2.657726 1.162446 7 6 0 1.040757 1.858910 -0.916651 8 1 0 2.133083 1.870898 -0.861671 9 1 0 0.804485 1.385726 -1.878971 10 6 0 0.444706 3.295382 -0.891809 11 1 0 1.226737 4.058086 -0.895857 12 1 0 -0.136989 3.461461 -1.807322 13 1 0 -0.862968 4.533635 0.399804 14 1 0 0.944807 0.003614 0.303566 15 8 0 3.073029 3.377327 1.227271 16 6 0 0.864715 3.383209 1.984683 17 6 0 1.350712 2.075573 2.082801 18 1 0 0.145175 3.829554 2.656074 19 1 0 0.962797 1.287717 2.710084 20 6 0 1.999542 4.217454 1.510134 21 8 0 2.066962 5.407126 1.348574 22 6 0 2.753730 2.071088 1.647651 23 8 0 3.561307 1.183081 1.586121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361331 0.000000 3 C 2.386075 2.726724 0.000000 4 C 1.405224 2.385236 1.366503 0.000000 5 H 1.087636 2.127847 3.351929 2.154197 0.000000 6 H 2.152514 3.352013 2.130871 1.087501 2.458067 7 C 2.489592 1.515500 2.560976 2.893414 3.469184 8 H 3.364329 2.161517 3.316967 3.819040 4.275370 9 H 2.956953 2.110109 3.295027 3.459970 3.819949 10 C 2.884783 2.555779 1.521925 2.474884 3.971096 11 H 3.842383 3.356866 2.169763 3.373608 4.924733 12 H 3.384313 3.232457 2.106788 2.877606 4.416603 13 H 3.376223 3.811588 1.088738 2.129328 4.249322 14 H 2.131881 1.088556 3.799954 3.374953 2.462995 15 O 4.528354 3.714912 3.725466 4.546713 5.352877 16 C 3.123354 3.056366 2.214772 2.753007 3.842928 17 C 2.796344 2.393715 2.979096 3.091250 3.343547 18 H 3.516143 3.811914 2.505095 2.869685 4.075695 19 H 2.782931 2.620169 3.623019 3.331596 2.964455 20 C 4.262285 3.844149 2.902001 3.874556 5.118945 21 O 5.192486 4.871520 3.389996 4.558283 6.092630 22 C 3.842006 2.951706 3.836703 4.240854 4.479142 23 O 4.498624 3.423617 4.882593 5.159410 5.005920 6 7 8 9 10 6 H 0.000000 7 C 3.979990 0.000000 8 H 4.898448 1.093774 0.000000 9 H 4.499439 1.098084 1.742258 0.000000 10 C 3.453891 1.555424 2.209226 2.179614 0.000000 11 H 4.282366 2.207123 2.367788 2.878596 1.092385 12 H 3.736678 2.179117 2.928716 2.280391 1.097322 13 H 2.458827 3.537142 4.202120 4.228776 2.216201 14 H 4.247092 2.222670 2.501305 2.587159 3.537620 15 O 5.379434 3.321464 2.741625 4.331456 3.377173 16 C 3.309326 3.282106 3.463751 4.349872 2.908320 17 C 3.769128 3.023198 3.053508 4.058312 3.340222 18 H 3.062308 4.177304 4.490283 5.193614 3.600352 19 H 3.826678 3.672267 3.803564 4.592831 4.156051 20 C 4.547245 3.517284 3.339104 4.575246 3.006170 21 O 5.127984 4.332918 4.170667 5.308724 3.480013 22 C 5.068888 3.091107 2.592678 4.087339 3.644083 23 O 6.017847 3.615769 2.916265 4.432606 4.507233 11 12 13 14 15 11 H 0.000000 12 H 1.745417 0.000000 13 H 2.504347 2.558907 0.000000 14 H 4.237551 4.193190 4.878361 0.000000 15 O 2.894805 4.418150 4.184952 4.094448 0.000000 16 C 2.980609 3.922860 2.611553 3.775478 2.334601 17 C 3.580241 4.389419 3.711459 2.761060 2.322256 18 H 3.719976 4.487428 2.569599 4.561965 3.289122 19 H 4.554933 5.132411 4.382555 2.727742 3.319380 20 C 2.532077 4.017686 3.086547 4.508295 1.392192 21 O 2.750156 4.313084 3.201194 5.616869 2.268693 22 C 3.570616 4.714471 4.549920 3.058303 1.408877 23 O 4.458260 5.512157 5.675189 3.143591 2.276380 16 17 18 19 20 16 C 0.000000 17 C 1.398475 0.000000 18 H 1.080615 2.204180 0.000000 19 H 2.219665 1.079203 2.670647 0.000000 20 C 1.486269 2.310104 2.214120 3.331378 0.000000 21 O 2.438498 3.485878 2.809191 4.476875 1.202483 22 C 2.324571 1.468957 3.303586 2.224831 2.279166 23 O 3.503003 2.435152 4.451807 2.833107 3.413548 21 22 23 21 O 0.000000 22 C 3.419100 0.000000 23 O 4.486876 1.201883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296171 -0.797585 -0.644367 2 6 0 1.409999 -1.377036 0.211295 3 6 0 1.418735 1.337906 -0.041759 4 6 0 2.319763 0.602726 -0.759385 5 1 0 2.803978 -1.397406 -1.396232 6 1 0 2.844427 1.051918 -1.599393 7 6 0 1.036872 -0.671373 1.499532 8 1 0 0.064560 -1.015186 1.863873 9 1 0 1.761795 -0.997731 2.257004 10 6 0 1.091641 0.877814 1.371598 11 1 0 0.174662 1.346576 1.735901 12 1 0 1.896684 1.265097 2.008806 13 1 0 1.337760 2.410494 -0.210129 14 1 0 1.234309 -2.450936 0.182553 15 8 0 -2.030442 0.008469 0.421789 16 6 0 -0.409030 0.691679 -1.112685 17 6 0 -0.456341 -0.705901 -1.128938 18 1 0 -0.184411 1.314703 -1.966567 19 1 0 -0.113467 -1.354601 -1.920332 20 6 0 -1.473167 1.136042 -0.175055 21 8 0 -1.844198 2.246416 0.099486 22 6 0 -1.503997 -1.142814 -0.196543 23 8 0 -1.900882 -2.240095 0.091519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1949844 0.8587898 0.6621995 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8486216960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.018289 -0.005041 0.005250 Ang= 2.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677417107 A.U. after 16 cycles NFock= 16 Conv=0.34D-09 -V/T= 2.0090 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 -0.018886848 -0.001337636 0.007273921 2 6 0.019467698 -0.004289810 -0.009806739 3 6 0.011209910 0.017694403 -0.013885402 4 6 -0.014712778 -0.012195500 0.010530017 5 1 -0.000464090 -0.000415078 -0.000082261 6 1 -0.001009217 -0.000279188 -0.000265632 7 6 0.001576807 -0.000459763 0.001863033 8 1 0.000142309 0.000136343 0.000418420 9 1 0.000115108 -0.000419708 0.000268564 10 6 -0.000366774 0.000689563 0.000996084 11 1 0.000439397 0.000292074 0.000260934 12 1 0.000250236 0.000215484 -0.000074033 13 1 0.000596211 -0.000542270 0.001062499 14 1 -0.000668591 0.000425505 -0.000251887 15 8 0.000904793 -0.000938640 -0.000098537 16 6 0.004259217 -0.004040446 0.005191349 17 6 -0.002672348 0.002910914 -0.000802667 18 1 -0.001795490 0.000391194 -0.001353244 19 1 0.001147838 -0.000293944 0.000478129 20 6 0.000254372 0.001314701 0.000030838 21 8 -0.000209478 -0.000274297 -0.000030068 22 6 0.000031177 0.001642232 -0.002424694 23 8 0.000390541 -0.000226131 0.000701375 ------------------------------------------------------------------- Cartesian Forces: Max 0.019467698 RMS 0.005546594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022150370 RMS 0.002595043 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 29 30 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02828 -0.00324 0.00178 0.00299 0.00740 Eigenvalues --- 0.01064 0.01256 0.01544 0.01709 0.02321 Eigenvalues --- 0.02412 0.02551 0.02858 0.03108 0.03234 Eigenvalues --- 0.03578 0.03857 0.04024 0.04065 0.04159 Eigenvalues --- 0.04341 0.04500 0.04775 0.04924 0.06130 Eigenvalues --- 0.06282 0.06874 0.07088 0.07832 0.08675 Eigenvalues --- 0.10143 0.10457 0.11213 0.11391 0.11589 Eigenvalues --- 0.13662 0.14679 0.17226 0.18108 0.19743 Eigenvalues --- 0.20682 0.21600 0.24114 0.24672 0.25089 Eigenvalues --- 0.25867 0.27141 0.28044 0.28427 0.28920 Eigenvalues --- 0.29024 0.29324 0.29351 0.29479 0.29539 Eigenvalues --- 0.29728 0.29747 0.29908 0.32065 0.35861 Eigenvalues --- 0.37193 0.75131 0.75993 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D80 1 -0.58374 -0.57945 0.16998 -0.14300 -0.13616 R19 D79 D86 D1 D4 1 0.13097 -0.13030 0.11065 -0.10808 -0.10623 RFO step: Lambda0=8.387635427D-05 Lambda=-5.09315525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08440921 RMS(Int)= 0.00343972 Iteration 2 RMS(Cart)= 0.00434580 RMS(Int)= 0.00081653 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00081651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57254 0.02094 0.00000 0.13011 0.12976 2.70230 R2 2.65549 0.00146 0.00000 -0.00129 -0.00113 2.65436 R3 2.05534 0.00049 0.00000 0.00180 0.00180 2.05714 R4 2.86388 -0.00016 0.00000 -0.01417 -0.01415 2.84973 R5 2.05707 -0.00071 0.00000 -0.00628 -0.00628 2.05079 R6 4.52347 0.00138 0.00000 -0.03899 -0.03962 4.48385 R7 2.58232 0.02215 0.00000 0.13553 0.13602 2.71834 R8 2.87602 -0.00002 0.00000 -0.01211 -0.01184 2.86418 R9 2.05742 -0.00056 0.00000 -0.00590 -0.00590 2.05151 R10 4.18531 0.00247 0.00000 -0.04619 -0.04584 4.13947 R11 2.05508 0.00067 0.00000 0.00247 0.00247 2.05755 R12 2.06693 0.00016 0.00000 0.00167 0.00167 2.06861 R13 2.07508 -0.00008 0.00000 0.00105 0.00105 2.07612 R14 2.93933 0.00291 0.00000 0.01468 0.01505 2.95438 R15 2.06431 0.00052 0.00000 0.00118 0.00118 2.06549 R16 2.07364 -0.00004 0.00000 -0.00090 -0.00090 2.07274 R17 2.63086 0.00001 0.00000 -0.00601 -0.00667 2.62419 R18 2.66239 -0.00128 0.00000 -0.00861 -0.00887 2.65352 R19 2.64273 -0.00069 0.00000 0.02044 0.02049 2.66322 R20 2.04207 0.00052 0.00000 0.00274 0.00274 2.04481 R21 2.80864 0.00122 0.00000 0.00990 0.00971 2.81836 R22 2.03940 0.00008 0.00000 -0.00175 -0.00175 2.03765 R23 2.77593 0.00143 0.00000 0.00391 0.00442 2.78035 R24 2.27236 -0.00028 0.00000 0.00017 0.00017 2.27253 R25 2.27123 0.00039 0.00000 0.00115 0.00115 2.27239 A1 2.07892 -0.00243 0.00000 -0.02466 -0.02497 2.05395 A2 2.09866 0.00120 0.00000 0.02800 0.02796 2.12662 A3 2.07732 0.00118 0.00000 0.00563 0.00524 2.08256 A4 2.09020 0.00146 0.00000 -0.00981 -0.00957 2.08064 A5 2.10411 -0.00140 0.00000 -0.00426 -0.00514 2.09897 A6 1.60708 0.00122 0.00000 -0.02697 -0.02720 1.57989 A7 2.02870 0.00024 0.00000 0.01322 0.01398 2.04268 A8 1.72482 -0.00314 0.00000 0.06637 0.06504 1.78986 A9 1.70720 0.00104 0.00000 -0.03671 -0.03601 1.67119 A10 2.05642 0.00185 0.00000 0.00101 0.00120 2.05762 A11 2.09191 -0.00168 0.00000 -0.03085 -0.03120 2.06072 A12 1.70443 0.00034 0.00000 0.01563 0.01544 1.71987 A13 2.01026 0.00068 0.00000 0.02089 0.02111 2.03137 A14 1.75531 -0.00280 0.00000 0.01174 0.01057 1.76588 A15 1.72268 0.00073 0.00000 -0.01084 -0.01001 1.71267 A16 2.07381 -0.00270 0.00000 -0.01965 -0.01950 2.05430 A17 2.07479 0.00095 0.00000 0.01893 0.01795 2.09274 A18 2.09616 0.00187 0.00000 0.01740 0.01639 2.11256 A19 1.93441 -0.00076 0.00000 0.00400 0.00436 1.93877 A20 1.86026 -0.00083 0.00000 -0.01438 -0.01404 1.84623 A21 1.96620 0.00197 0.00000 0.01016 0.00883 1.97502 A22 1.83761 0.00038 0.00000 0.00580 0.00565 1.84326 A23 1.95172 -0.00080 0.00000 0.00650 0.00646 1.95818 A24 1.90658 -0.00006 0.00000 -0.01398 -0.01325 1.89333 A25 1.96606 0.00100 0.00000 -0.00120 -0.00227 1.96379 A26 1.93948 -0.00048 0.00000 -0.00194 -0.00158 1.93790 A27 1.84928 -0.00011 0.00000 0.00782 0.00814 1.85742 A28 1.95025 -0.00065 0.00000 0.00111 0.00111 1.95135 A29 1.90667 0.00010 0.00000 -0.00374 -0.00309 1.90358 A30 1.84495 0.00013 0.00000 -0.00181 -0.00198 1.84297 A31 1.90088 -0.00091 0.00000 0.00584 0.00416 1.90504 A32 1.90195 0.00098 0.00000 -0.00685 -0.00969 1.89226 A33 1.61313 -0.00082 0.00000 0.01408 0.01530 1.62843 A34 1.77071 -0.00101 0.00000 -0.01597 -0.01511 1.75560 A35 2.18221 0.00101 0.00000 0.00323 0.00384 2.18605 A36 1.85657 -0.00024 0.00000 -0.01092 -0.01096 1.84561 A37 2.06570 -0.00029 0.00000 0.01245 0.01214 2.07783 A38 1.82070 0.00151 0.00000 0.00520 0.00083 1.82152 A39 1.56513 -0.00045 0.00000 0.00586 0.00754 1.57267 A40 1.68836 -0.00082 0.00000 -0.11096 -0.10956 1.57880 A41 2.21240 0.00092 0.00000 0.02703 0.02657 2.23897 A42 1.89019 -0.00071 0.00000 0.00113 -0.00036 1.88983 A43 2.10978 -0.00032 0.00000 0.00801 0.00534 2.11512 A44 1.89115 0.00067 0.00000 0.01134 0.00992 1.90107 A45 2.12527 -0.00015 0.00000 -0.00521 -0.00503 2.12024 A46 2.26663 -0.00052 0.00000 -0.00682 -0.00652 2.26011 A47 1.87761 0.00120 0.00000 0.00516 0.00504 1.88264 A48 2.11468 -0.00044 0.00000 -0.00297 -0.00297 2.11171 A49 2.29053 -0.00074 0.00000 -0.00182 -0.00180 2.28873 D1 -0.58625 0.00123 0.00000 -0.05823 -0.05822 -0.64447 D2 2.93468 0.00027 0.00000 -0.05846 -0.05901 2.87566 D3 1.18346 -0.00148 0.00000 0.00147 -0.00024 1.18322 D4 2.81103 0.00129 0.00000 -0.09874 -0.09844 2.71259 D5 0.04877 0.00033 0.00000 -0.09898 -0.09923 -0.05047 D6 -1.70245 -0.00142 0.00000 -0.03904 -0.04046 -1.74291 D7 -0.03937 0.00073 0.00000 0.02336 0.02314 -0.01623 D8 -2.88722 -0.00001 0.00000 -0.04171 -0.04145 -2.92867 D9 2.84969 0.00069 0.00000 0.06675 0.06583 2.91552 D10 0.00185 -0.00005 0.00000 0.00169 0.00124 0.00309 D11 2.73531 -0.00014 0.00000 0.08416 0.08367 2.81898 D12 -1.55716 -0.00053 0.00000 0.08507 0.08474 -1.47242 D13 0.53362 0.00001 0.00000 0.06442 0.06445 0.59807 D14 -0.76973 0.00042 0.00000 0.08095 0.08060 -0.68913 D15 1.22098 0.00003 0.00000 0.08186 0.08167 1.30266 D16 -2.97142 0.00057 0.00000 0.06122 0.06138 -2.91004 D17 1.03307 -0.00003 0.00000 0.07848 0.07954 1.11261 D18 3.02378 -0.00042 0.00000 0.07939 0.08061 3.10440 D19 -1.16862 0.00011 0.00000 0.05875 0.06032 -1.10830 D20 -1.08855 -0.00191 0.00000 -0.13489 -0.13411 -1.22266 D21 1.14620 -0.00080 0.00000 -0.10364 -0.10352 1.04267 D22 -3.02382 -0.00124 0.00000 -0.10194 -0.10154 -3.12536 D23 1.01543 -0.00059 0.00000 -0.14146 -0.14135 0.87408 D24 -3.03301 0.00052 0.00000 -0.11021 -0.11077 3.13941 D25 -0.91983 0.00008 0.00000 -0.10851 -0.10878 -1.02861 D26 3.07877 -0.00084 0.00000 -0.12102 -0.12126 2.95751 D27 -0.96967 0.00027 0.00000 -0.08977 -0.09067 -1.06034 D28 1.14351 -0.00017 0.00000 -0.08806 -0.08869 1.05482 D29 0.67301 -0.00174 0.00000 0.01767 0.01754 0.69055 D30 -2.76601 -0.00117 0.00000 0.08371 0.08307 -2.68294 D31 -3.00864 0.00019 0.00000 0.00644 0.00698 -3.00166 D32 -0.16448 0.00076 0.00000 0.07248 0.07252 -0.09196 D33 -1.18186 0.00078 0.00000 -0.00555 -0.00443 -1.18630 D34 1.66230 0.00136 0.00000 0.06049 0.06110 1.72340 D35 -0.65122 0.00002 0.00000 -0.02417 -0.02453 -0.67574 D36 -2.85488 0.00049 0.00000 -0.02316 -0.02297 -2.87785 D37 1.43250 0.00064 0.00000 -0.02441 -0.02437 1.40813 D38 3.00564 -0.00107 0.00000 0.00203 0.00165 3.00729 D39 0.80197 -0.00060 0.00000 0.00304 0.00321 0.80518 D40 -1.19383 -0.00045 0.00000 0.00180 0.00181 -1.19202 D41 1.17408 -0.00063 0.00000 0.00155 0.00049 1.17457 D42 -1.02958 -0.00016 0.00000 0.00256 0.00204 -1.02754 D43 -3.02539 -0.00001 0.00000 0.00131 0.00064 -3.02474 D44 0.92405 0.00235 0.00000 -0.09128 -0.09061 0.83344 D45 -1.31819 0.00129 0.00000 -0.09926 -0.09886 -1.41705 D46 2.87796 0.00197 0.00000 -0.11314 -0.11271 2.76526 D47 -1.17519 0.00104 0.00000 -0.10006 -0.09956 -1.27475 D48 2.86576 -0.00001 0.00000 -0.10804 -0.10781 2.75796 D49 0.77873 0.00067 0.00000 -0.12191 -0.12166 0.65707 D50 3.05197 0.00087 0.00000 -0.12208 -0.12170 2.93028 D51 0.80974 -0.00019 0.00000 -0.13006 -0.12995 0.67979 D52 -1.27729 0.00049 0.00000 -0.14394 -0.14380 -1.42109 D53 0.06543 0.00023 0.00000 -0.01753 -0.01746 0.04797 D54 2.26330 -0.00015 0.00000 -0.02020 -0.02049 2.24281 D55 -1.98464 -0.00032 0.00000 -0.02408 -0.02419 -2.00883 D56 -2.12692 0.00033 0.00000 -0.03614 -0.03579 -2.16271 D57 0.07095 -0.00005 0.00000 -0.03881 -0.03882 0.03213 D58 2.10619 -0.00022 0.00000 -0.04270 -0.04252 2.06367 D59 2.12923 0.00037 0.00000 -0.03842 -0.03826 2.09097 D60 -1.95609 0.00000 0.00000 -0.04109 -0.04129 -1.99738 D61 0.07915 -0.00017 0.00000 -0.04498 -0.04498 0.03417 D62 -0.12583 0.00000 0.00000 0.09446 0.09542 -0.03041 D63 3.03159 0.00014 0.00000 0.13620 0.13759 -3.11401 D64 0.11005 0.00009 0.00000 -0.07691 -0.07744 0.03261 D65 -3.05750 0.00052 0.00000 -0.06390 -0.06471 -3.12221 D66 0.08766 -0.00018 0.00000 0.12259 0.12248 0.21014 D67 -1.66756 -0.00118 0.00000 0.09993 0.10083 -1.56673 D68 1.87199 -0.00072 0.00000 0.00245 0.00238 1.87437 D69 1.95861 0.00013 0.00000 0.13771 0.13720 2.09582 D70 0.20340 -0.00088 0.00000 0.11505 0.11555 0.31895 D71 -2.54024 -0.00042 0.00000 0.01757 0.01711 -2.52314 D72 -1.80875 0.00067 0.00000 0.14877 0.14851 -1.66024 D73 2.71922 -0.00034 0.00000 0.12610 0.12686 2.84608 D74 -0.02442 0.00012 0.00000 0.02863 0.02841 0.00399 D75 -1.89557 -0.00062 0.00000 -0.05845 -0.05629 -1.95187 D76 1.22850 -0.00077 0.00000 -0.10464 -0.10287 1.12562 D77 0.09253 -0.00004 0.00000 -0.07640 -0.07658 0.01595 D78 -3.06659 -0.00019 0.00000 -0.12259 -0.12316 3.09344 D79 2.65773 0.00101 0.00000 -0.06935 -0.06892 2.58881 D80 -0.50139 0.00087 0.00000 -0.11554 -0.11550 -0.61689 D81 1.82633 0.00099 0.00000 -0.00871 -0.01074 1.81559 D82 -1.28572 0.00048 0.00000 -0.02351 -0.02523 -1.31095 D83 -0.05058 -0.00016 0.00000 0.02805 0.02826 -0.02232 D84 3.12055 -0.00067 0.00000 0.01325 0.01378 3.13433 D85 -2.82203 -0.00008 0.00000 -0.06790 -0.06774 -2.88977 D86 0.34910 -0.00059 0.00000 -0.08270 -0.08222 0.26688 Item Value Threshold Converged? Maximum Force 0.022150 0.000015 NO RMS Force 0.002595 0.000010 NO Maximum Displacement 0.501933 0.000060 NO RMS Displacement 0.084212 0.000040 NO Predicted change in Energy=-4.053832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799240 1.121637 0.592260 2 6 0 0.560859 1.008470 0.165390 3 6 0 -0.519271 3.520707 0.297444 4 6 0 -1.359809 2.408210 0.651106 5 1 0 -1.328879 0.287926 1.049901 6 1 0 -2.313309 2.562429 1.153654 7 6 0 1.070484 1.924106 -0.919043 8 1 0 2.164459 1.962819 -0.919828 9 1 0 0.790843 1.447332 -1.868512 10 6 0 0.429124 3.349119 -0.872313 11 1 0 1.187524 4.136151 -0.881178 12 1 0 -0.166893 3.503735 -1.780018 13 1 0 -0.900502 4.523021 0.466528 14 1 0 1.112487 0.089326 0.334541 15 8 0 3.087112 3.267511 1.241554 16 6 0 0.870629 3.428693 1.988026 17 6 0 1.294721 2.093742 2.143663 18 1 0 0.195009 3.950865 2.652662 19 1 0 0.845769 1.315339 2.739661 20 6 0 2.039769 4.161363 1.421802 21 8 0 2.130490 5.311641 1.082963 22 6 0 2.691750 1.997737 1.692208 23 8 0 3.447879 1.063552 1.652706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429998 0.000000 3 C 2.433277 2.737783 0.000000 4 C 1.404625 2.425728 1.438482 0.000000 5 H 1.088589 2.207409 3.416509 2.157684 0.000000 6 H 2.164128 3.413546 2.206799 1.088806 2.480571 7 C 2.534534 1.508012 2.560527 2.933606 3.508670 8 H 3.431838 2.158707 3.333343 3.884157 4.346092 9 H 2.947853 2.093382 3.272102 3.449212 3.788744 10 C 2.935223 2.563751 1.515661 2.531087 4.019501 11 H 3.899429 3.357142 2.163578 3.438398 4.987002 12 H 3.420813 3.246626 2.107204 2.921231 4.438478 13 H 3.405214 3.818158 1.085615 2.171972 4.296495 14 H 2.187872 1.085233 3.799788 3.404362 2.551754 15 O 4.486657 3.555749 3.736502 4.567509 5.330632 16 C 3.171614 3.045561 2.190516 2.793493 3.947447 17 C 2.781459 2.372749 2.955558 3.061560 3.367575 18 H 3.638450 3.870150 2.498456 2.967065 4.278808 19 H 2.711992 2.608105 3.562499 3.228158 2.939381 20 C 4.241232 3.702227 2.867631 3.901878 5.146807 21 O 5.136170 4.671506 3.293284 4.560549 6.099676 22 C 3.763569 2.801879 3.817783 4.203275 4.416047 23 O 4.377892 3.248081 4.859282 5.091677 4.876718 6 7 8 9 10 6 H 0.000000 7 C 4.019151 0.000000 8 H 4.970841 1.094660 0.000000 9 H 4.473554 1.098637 1.747154 0.000000 10 C 3.499195 1.563390 2.221592 2.177165 0.000000 11 H 4.344303 2.215462 2.383121 2.891700 1.093008 12 H 3.754942 2.183485 2.923961 2.270216 1.096846 13 H 2.512387 3.543861 4.227364 4.215794 2.222262 14 H 4.303865 2.222533 2.487984 2.607887 3.542560 15 O 5.446963 3.246491 2.687951 4.272986 3.397056 16 C 3.403535 3.279447 3.504055 4.336478 2.895307 17 C 3.770632 3.075586 3.187250 4.095032 3.379548 18 H 3.235187 4.198962 4.538034 5.202279 3.583624 19 H 3.748389 3.715805 3.943353 4.610390 4.166078 20 C 4.645189 3.379998 3.214402 4.444316 2.918370 21 O 5.225946 4.075173 3.902170 5.043683 3.251037 22 C 5.065524 3.074501 2.664956 4.073711 3.677292 23 O 5.973857 3.606446 3.012272 4.427878 4.551090 11 12 13 14 15 11 H 0.000000 12 H 1.744221 0.000000 13 H 2.515120 2.573732 0.000000 14 H 4.226156 4.215016 4.871057 0.000000 15 O 2.978080 4.446824 4.251827 3.850023 0.000000 16 C 2.972079 3.908995 2.578647 3.734150 2.344354 17 C 3.651383 4.418107 3.678748 2.706255 2.324693 18 H 3.675248 4.469849 2.511312 4.596404 3.289750 19 H 4.602635 5.122700 4.301839 2.712720 3.328501 20 C 2.455744 3.943790 3.112641 4.315493 1.388664 21 O 2.475644 4.091840 3.191994 5.372991 2.262463 22 C 3.668491 4.743019 4.558906 2.824777 1.404182 23 O 4.579371 5.550195 5.681845 2.853196 2.270823 16 17 18 19 20 16 C 0.000000 17 C 1.409316 0.000000 18 H 1.082066 2.217511 0.000000 19 H 2.243175 1.078277 2.716073 0.000000 20 C 1.491410 2.313275 2.227659 3.355926 0.000000 21 O 2.439648 3.489766 2.839323 4.512824 1.202572 22 C 2.334871 1.471298 3.312234 2.229455 2.275847 23 O 3.514050 2.436887 4.462920 2.831226 3.410649 21 22 23 21 O 0.000000 22 C 3.415867 0.000000 23 O 4.484014 1.202495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232824 -1.008537 -0.519860 2 6 0 1.207504 -1.390519 0.400847 3 6 0 1.467693 1.274562 -0.169332 4 6 0 2.375932 0.359036 -0.806626 5 1 0 2.752751 -1.739751 -1.136326 6 1 0 2.999977 0.676430 -1.640489 7 6 0 0.916141 -0.505542 1.586607 8 1 0 -0.069160 -0.725764 2.009649 9 1 0 1.641141 -0.793996 2.360023 10 6 0 1.099732 1.016068 1.278085 11 1 0 0.221826 1.598244 1.569668 12 1 0 1.926998 1.407039 1.882935 13 1 0 1.484080 2.313155 -0.484949 14 1 0 0.892296 -2.426704 0.469368 15 8 0 -2.031769 0.075269 0.356895 16 6 0 -0.373622 0.669654 -1.190118 17 6 0 -0.461840 -0.736416 -1.153301 18 1 0 -0.153174 1.258738 -2.070601 19 1 0 -0.079485 -1.448680 -1.866859 20 6 0 -1.397294 1.164805 -0.225118 21 8 0 -1.652236 2.291769 0.108255 22 6 0 -1.515459 -1.107783 -0.195860 23 8 0 -1.931859 -2.183372 0.144305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1830236 0.8813863 0.6782934 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.2618667039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 0.034580 0.007997 0.023824 Ang= 4.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.673223969 A.U. after 16 cycles NFock= 16 Conv=0.56D-09 -V/T= 2.0095 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 0.015858325 0.009766572 -0.009060592 2 6 -0.025234475 0.002512129 0.015193138 3 6 -0.013121379 -0.018845085 0.011253703 4 6 0.018317039 0.008875345 -0.009424877 5 1 0.003542372 -0.000679017 0.000352314 6 1 0.001811957 0.001208768 -0.000059110 7 6 -0.000871916 0.001340997 0.000654965 8 1 -0.000523033 0.000550020 0.001058590 9 1 0.001217421 -0.000440757 0.000014431 10 6 -0.001170148 -0.001523282 -0.000174070 11 1 -0.000540112 -0.000460129 0.000390406 12 1 -0.000129007 -0.000390205 -0.000368396 13 1 0.000045576 0.001414151 -0.001028436 14 1 -0.001251752 -0.002118044 -0.001539415 15 8 -0.000757158 -0.000307811 -0.002853725 16 6 0.000078409 -0.005963749 -0.004490386 17 6 0.001678805 0.000469385 -0.013675500 18 1 -0.000442851 0.000123885 -0.001024644 19 1 0.001775524 0.001233508 0.003121532 20 6 -0.002478548 0.002546128 0.002591373 21 8 0.001216600 0.002446385 0.002501470 22 6 -0.000561376 -0.000313116 0.006691395 23 8 0.001539727 -0.001446076 -0.000124166 ------------------------------------------------------------------- Cartesian Forces: Max 0.025234475 RMS 0.006430649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024236110 RMS 0.003092780 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02918 -0.00053 0.00172 0.00370 0.00782 Eigenvalues --- 0.01224 0.01256 0.01577 0.01746 0.02315 Eigenvalues --- 0.02453 0.02584 0.02864 0.03093 0.03341 Eigenvalues --- 0.03565 0.03817 0.04036 0.04071 0.04234 Eigenvalues --- 0.04339 0.04489 0.04746 0.04915 0.06105 Eigenvalues --- 0.06281 0.06872 0.07091 0.07823 0.08648 Eigenvalues --- 0.10166 0.10409 0.11254 0.11342 0.11639 Eigenvalues --- 0.13697 0.14585 0.17263 0.18061 0.19747 Eigenvalues --- 0.20687 0.21636 0.24114 0.24696 0.25089 Eigenvalues --- 0.25976 0.27153 0.28032 0.28427 0.28959 Eigenvalues --- 0.29032 0.29324 0.29398 0.29519 0.29557 Eigenvalues --- 0.29737 0.29748 0.29908 0.33948 0.36608 Eigenvalues --- 0.37299 0.75134 0.76004 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 D79 1 -0.58119 -0.57407 0.17749 -0.15361 -0.14344 R19 D73 D4 D69 D1 1 0.12632 -0.12269 -0.11888 0.11538 -0.11410 RFO step: Lambda0=2.537030419D-04 Lambda=-7.88086473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13174521 RMS(Int)= 0.00707489 Iteration 2 RMS(Cart)= 0.00940530 RMS(Int)= 0.00235894 Iteration 3 RMS(Cart)= 0.00004265 RMS(Int)= 0.00235877 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00235877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 -0.02424 0.00000 -0.05210 -0.05187 2.65043 R2 2.65436 -0.00610 0.00000 -0.00843 -0.00875 2.64561 R3 2.05714 -0.00106 0.00000 -0.00115 -0.00115 2.05599 R4 2.84973 -0.00143 0.00000 0.00194 0.00195 2.85168 R5 2.05079 0.00092 0.00000 0.00292 0.00292 2.05371 R6 4.48385 -0.00390 0.00000 0.02569 0.02496 4.50880 R7 2.71834 -0.02367 0.00000 -0.04940 -0.04993 2.66841 R8 2.86418 -0.00251 0.00000 0.00377 0.00501 2.86920 R9 2.05151 0.00113 0.00000 0.00292 0.00292 2.05444 R10 4.13947 -0.00281 0.00000 -0.05709 -0.05710 4.08237 R11 2.05755 -0.00144 0.00000 -0.00140 -0.00140 2.05614 R12 2.06861 -0.00050 0.00000 -0.00071 -0.00071 2.06790 R13 2.07612 -0.00013 0.00000 0.00008 0.00008 2.07620 R14 2.95438 -0.00349 0.00000 -0.00877 -0.00714 2.94724 R15 2.06549 -0.00071 0.00000 0.00044 0.00044 2.06593 R16 2.07274 0.00032 0.00000 0.00056 0.00056 2.07330 R17 2.62419 0.00172 0.00000 0.00137 0.00026 2.62446 R18 2.65352 0.00216 0.00000 0.00498 0.00484 2.65836 R19 2.66322 -0.00411 0.00000 -0.00022 -0.00073 2.66250 R20 2.04481 -0.00029 0.00000 -0.00133 -0.00133 2.04348 R21 2.81836 -0.00112 0.00000 -0.00246 -0.00304 2.81531 R22 2.03765 0.00010 0.00000 0.00125 0.00125 2.03889 R23 2.78035 -0.00138 0.00000 -0.00280 -0.00177 2.77858 R24 2.27253 0.00173 0.00000 -0.00086 -0.00086 2.27168 R25 2.27239 0.00210 0.00000 -0.00026 -0.00026 2.27213 A1 2.05395 0.00257 0.00000 0.01494 0.01460 2.06855 A2 2.12662 -0.00454 0.00000 -0.01820 -0.01798 2.10864 A3 2.08256 0.00185 0.00000 0.00135 0.00105 2.08361 A4 2.08064 -0.00143 0.00000 0.02116 0.02225 2.10289 A5 2.09897 0.00134 0.00000 -0.01374 -0.01577 2.08319 A6 1.57989 0.00067 0.00000 0.03488 0.03406 1.61394 A7 2.04268 -0.00019 0.00000 -0.00681 -0.00538 2.03730 A8 1.78986 0.00045 0.00000 -0.08167 -0.08515 1.70471 A9 1.67119 -0.00026 0.00000 0.04397 0.04766 1.71884 A10 2.05762 -0.00141 0.00000 0.01186 0.01287 2.07049 A11 2.06072 0.00148 0.00000 0.01253 0.01196 2.07267 A12 1.71987 -0.00015 0.00000 -0.03147 -0.03295 1.68692 A13 2.03137 -0.00041 0.00000 -0.01632 -0.01625 2.01512 A14 1.76588 0.00117 0.00000 0.02224 0.01906 1.78495 A15 1.71267 -0.00035 0.00000 -0.00535 -0.00152 1.71115 A16 2.05430 0.00349 0.00000 0.00415 0.00271 2.05702 A17 2.09274 -0.00038 0.00000 -0.00295 -0.00281 2.08993 A18 2.11256 -0.00321 0.00000 -0.00569 -0.00503 2.10752 A19 1.93877 0.00018 0.00000 -0.00966 -0.00902 1.92975 A20 1.84623 0.00038 0.00000 0.01767 0.01823 1.86445 A21 1.97502 -0.00128 0.00000 -0.00928 -0.01123 1.96379 A22 1.84326 -0.00021 0.00000 -0.00415 -0.00440 1.83886 A23 1.95818 0.00118 0.00000 -0.00129 -0.00215 1.95603 A24 1.89333 -0.00024 0.00000 0.00896 0.01084 1.90417 A25 1.96379 -0.00207 0.00000 0.00815 0.00724 1.97103 A26 1.93790 0.00020 0.00000 -0.00164 -0.00126 1.93664 A27 1.85742 0.00105 0.00000 -0.00510 -0.00487 1.85255 A28 1.95135 0.00142 0.00000 -0.00204 -0.00308 1.94828 A29 1.90358 -0.00036 0.00000 0.00123 0.00288 1.90645 A30 1.84297 -0.00016 0.00000 -0.00133 -0.00150 1.84147 A31 1.90504 0.00045 0.00000 -0.00353 -0.00468 1.90035 A32 1.89226 -0.00063 0.00000 0.01789 0.00822 1.90048 A33 1.62843 -0.00028 0.00000 0.01564 0.02021 1.64864 A34 1.75560 0.00225 0.00000 -0.04414 -0.04089 1.71472 A35 2.18605 -0.00085 0.00000 -0.00389 -0.00293 2.18312 A36 1.84561 0.00170 0.00000 0.00776 0.00911 1.85472 A37 2.07783 -0.00162 0.00000 -0.00091 -0.00231 2.07552 A38 1.82152 -0.00103 0.00000 0.01868 0.00726 1.82879 A39 1.57267 -0.00030 0.00000 -0.02614 -0.02125 1.55142 A40 1.57880 0.00393 0.00000 0.12568 0.13096 1.70976 A41 2.23897 -0.00185 0.00000 -0.00682 -0.00673 2.23223 A42 1.88983 0.00155 0.00000 -0.00721 -0.00998 1.87985 A43 2.11512 -0.00033 0.00000 -0.01742 -0.02047 2.09465 A44 1.90107 -0.00194 0.00000 -0.00420 -0.00618 1.89489 A45 2.12024 0.00093 0.00000 0.00426 0.00501 2.12525 A46 2.26011 0.00106 0.00000 0.00122 0.00218 2.26229 A47 1.88264 -0.00180 0.00000 0.00459 0.00524 1.88789 A48 2.11171 0.00059 0.00000 -0.00131 -0.00168 2.11004 A49 2.28873 0.00121 0.00000 -0.00325 -0.00355 2.28518 D1 -0.64447 -0.00047 0.00000 0.05169 0.05120 -0.59327 D2 2.87566 0.00042 0.00000 0.05128 0.04907 2.92473 D3 1.18322 0.00022 0.00000 -0.01919 -0.02420 1.15902 D4 2.71259 -0.00013 0.00000 0.06145 0.06289 2.77548 D5 -0.05047 0.00075 0.00000 0.06104 0.06076 0.01029 D6 -1.74291 0.00056 0.00000 -0.00943 -0.01251 -1.75542 D7 -0.01623 0.00002 0.00000 -0.02008 -0.02003 -0.03626 D8 -2.92867 0.00094 0.00000 0.00212 0.00397 -2.92470 D9 2.91552 -0.00113 0.00000 -0.03215 -0.03401 2.88151 D10 0.00309 -0.00021 0.00000 -0.00994 -0.01002 -0.00693 D11 2.81898 -0.00057 0.00000 -0.06195 -0.06335 2.75563 D12 -1.47242 -0.00052 0.00000 -0.06178 -0.06297 -1.53539 D13 0.59807 -0.00128 0.00000 -0.04466 -0.04432 0.55375 D14 -0.68913 -0.00108 0.00000 -0.06330 -0.06371 -0.75284 D15 1.30266 -0.00104 0.00000 -0.06313 -0.06333 1.23932 D16 -2.91004 -0.00180 0.00000 -0.04601 -0.04468 -2.95472 D17 1.11261 -0.00120 0.00000 -0.06107 -0.05796 1.05465 D18 3.10440 -0.00115 0.00000 -0.06091 -0.05758 3.04681 D19 -1.10830 -0.00191 0.00000 -0.04379 -0.03893 -1.14723 D20 -1.22266 0.00382 0.00000 0.20814 0.20868 -1.01398 D21 1.04267 0.00155 0.00000 0.19623 0.19606 1.23873 D22 -3.12536 0.00124 0.00000 0.17942 0.17815 -2.94720 D23 0.87408 0.00259 0.00000 0.22777 0.22749 1.10157 D24 3.13941 0.00031 0.00000 0.21586 0.21487 -2.92890 D25 -1.02861 0.00001 0.00000 0.19905 0.19697 -0.83165 D26 2.95751 0.00241 0.00000 0.21465 0.21430 -3.11137 D27 -1.06034 0.00014 0.00000 0.20274 0.20168 -0.85866 D28 1.05482 -0.00017 0.00000 0.18593 0.18377 1.23859 D29 0.69055 0.00091 0.00000 -0.02714 -0.02676 0.66379 D30 -2.68294 0.00038 0.00000 -0.04921 -0.05068 -2.73362 D31 -3.00166 0.00015 0.00000 -0.01708 -0.01524 -3.01690 D32 -0.09196 -0.00038 0.00000 -0.03916 -0.03916 -0.13113 D33 -1.18630 0.00008 0.00000 -0.03820 -0.03321 -1.21951 D34 1.72340 -0.00045 0.00000 -0.06028 -0.05714 1.66627 D35 -0.67574 0.00086 0.00000 0.03668 0.03584 -0.63990 D36 -2.87785 0.00041 0.00000 0.03436 0.03529 -2.84256 D37 1.40813 -0.00009 0.00000 0.03958 0.04037 1.44850 D38 3.00729 0.00100 0.00000 0.01795 0.01622 3.02351 D39 0.80518 0.00055 0.00000 0.01562 0.01567 0.82085 D40 -1.19202 0.00005 0.00000 0.02085 0.02075 -1.17128 D41 1.17457 0.00088 0.00000 0.01709 0.01295 1.18752 D42 -1.02754 0.00043 0.00000 0.01477 0.01240 -1.01514 D43 -3.02474 -0.00007 0.00000 0.01999 0.01748 -3.00727 D44 0.83344 -0.00239 0.00000 0.20463 0.20472 1.03816 D45 -1.41705 -0.00110 0.00000 0.19538 0.19507 -1.22197 D46 2.76526 0.00024 0.00000 0.20019 0.19994 2.96519 D47 -1.27475 -0.00119 0.00000 0.19561 0.19636 -1.07838 D48 2.75796 0.00010 0.00000 0.18636 0.18672 2.94467 D49 0.65707 0.00144 0.00000 0.19117 0.19158 0.84865 D50 2.93028 -0.00098 0.00000 0.20838 0.20878 3.13906 D51 0.67979 0.00031 0.00000 0.19913 0.19914 0.87893 D52 -1.42109 0.00165 0.00000 0.20394 0.20400 -1.21709 D53 0.04797 0.00037 0.00000 -0.00082 -0.00081 0.04716 D54 2.24281 0.00015 0.00000 0.00180 0.00078 2.24359 D55 -2.00883 0.00057 0.00000 -0.00026 -0.00108 -2.00991 D56 -2.16271 0.00020 0.00000 0.02114 0.02224 -2.14047 D57 0.03213 -0.00003 0.00000 0.02376 0.02382 0.05595 D58 2.06367 0.00039 0.00000 0.02170 0.02197 2.08564 D59 2.09097 -0.00008 0.00000 0.02140 0.02214 2.11311 D60 -1.99738 -0.00030 0.00000 0.02402 0.02372 -1.97366 D61 0.03417 0.00012 0.00000 0.02196 0.02187 0.05603 D62 -0.03041 -0.00140 0.00000 -0.08860 -0.08573 -0.11615 D63 -3.11401 -0.00228 0.00000 -0.10960 -0.10567 3.06351 D64 0.03261 0.00132 0.00000 0.06336 0.06087 0.09348 D65 -3.12221 0.00124 0.00000 0.06586 0.06221 -3.06000 D66 0.21014 -0.00146 0.00000 -0.22066 -0.22224 -0.01210 D67 -1.56673 0.00061 0.00000 -0.19869 -0.19716 -1.76389 D68 1.87437 0.00292 0.00000 -0.07886 -0.07883 1.79554 D69 2.09582 -0.00286 0.00000 -0.18648 -0.18938 1.90644 D70 0.31895 -0.00079 0.00000 -0.16451 -0.16430 0.15465 D71 -2.52314 0.00151 0.00000 -0.04468 -0.04597 -2.56911 D72 -1.66024 -0.00448 0.00000 -0.18142 -0.18336 -1.84360 D73 2.84608 -0.00241 0.00000 -0.15946 -0.15827 2.68780 D74 0.00399 -0.00011 0.00000 -0.03962 -0.03995 -0.03596 D75 -1.95187 0.00021 0.00000 0.07439 0.08211 -1.86975 D76 1.12562 0.00115 0.00000 0.09771 0.10421 1.22983 D77 0.01595 0.00093 0.00000 0.07938 0.07820 0.09415 D78 3.09344 0.00188 0.00000 0.10270 0.10030 -3.08945 D79 2.58881 -0.00035 0.00000 0.08252 0.08317 2.67198 D80 -0.61689 0.00060 0.00000 0.10584 0.10526 -0.51162 D81 1.81559 -0.00030 0.00000 0.05031 0.04298 1.85857 D82 -1.31095 -0.00020 0.00000 0.04744 0.04143 -1.26952 D83 -0.02232 -0.00072 0.00000 -0.01206 -0.01046 -0.03278 D84 3.13433 -0.00062 0.00000 -0.01493 -0.01201 3.12231 D85 -2.88977 0.00173 0.00000 0.09562 0.09418 -2.79559 D86 0.26688 0.00183 0.00000 0.09275 0.09263 0.35951 Item Value Threshold Converged? Maximum Force 0.024236 0.000015 NO RMS Force 0.003093 0.000010 NO Maximum Displacement 0.575251 0.000060 NO RMS Displacement 0.134793 0.000040 NO Predicted change in Energy=-6.205926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876996 1.171746 0.602601 2 6 0 0.435757 0.941200 0.165938 3 6 0 -0.454465 3.519728 0.271079 4 6 0 -1.348132 2.489626 0.637376 5 1 0 -1.443797 0.388878 1.102157 6 1 0 -2.276985 2.717326 1.156287 7 6 0 1.048629 1.806719 -0.907598 8 1 0 2.140994 1.767065 -0.856307 9 1 0 0.785858 1.350924 -1.872118 10 6 0 0.513037 3.271058 -0.872326 11 1 0 1.329119 3.998393 -0.859306 12 1 0 -0.045883 3.473740 -1.794416 13 1 0 -0.764609 4.553143 0.404433 14 1 0 0.885311 -0.035862 0.321928 15 8 0 3.025733 3.468814 1.205827 16 6 0 0.829744 3.363948 2.001233 17 6 0 1.370378 2.063878 2.052432 18 1 0 0.093626 3.758465 2.688133 19 1 0 1.055551 1.239153 2.672768 20 6 0 1.928294 4.254611 1.532819 21 8 0 1.938434 5.447856 1.387373 22 6 0 2.759878 2.138313 1.577333 23 8 0 3.601528 1.286708 1.467535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402549 0.000000 3 C 2.408621 2.729900 0.000000 4 C 1.399995 2.408762 1.412063 0.000000 5 H 1.087981 2.171241 3.386988 2.153676 0.000000 6 H 2.157627 3.390336 2.179224 1.088064 2.473622 7 C 2.528225 1.509044 2.565730 2.932195 3.501653 8 H 3.404567 2.152875 3.328548 3.863571 4.311114 9 H 2.986876 2.108108 3.291718 3.485415 3.839689 10 C 2.917998 2.551902 1.518313 2.520671 4.004341 11 H 3.872216 3.345991 2.165194 3.418202 4.956310 12 H 3.425728 3.238630 2.106021 2.928812 4.456532 13 H 3.389063 3.813645 1.087162 2.157049 4.276590 14 H 2.154721 1.086777 3.799974 3.386129 2.492770 15 O 4.568555 3.765392 3.603904 4.518035 5.428946 16 C 3.110447 3.064839 2.160299 2.714348 3.850762 17 C 2.819326 2.385955 2.936456 3.094179 3.410019 18 H 3.461599 3.796775 2.489890 2.809666 4.029033 19 H 2.832821 2.599446 3.639956 3.388834 3.071893 20 C 4.270715 3.882618 2.794563 3.827787 5.147850 21 O 5.179539 4.905088 3.269519 4.484989 6.092133 22 C 3.887313 2.970969 3.734515 4.228792 4.577903 23 O 4.562730 3.440296 4.782150 5.160940 5.137597 6 7 8 9 10 6 H 0.000000 7 C 4.018523 0.000000 8 H 4.946924 1.094287 0.000000 9 H 4.518772 1.098680 1.743971 0.000000 10 C 3.493725 1.559612 2.216414 2.181955 0.000000 11 H 4.325244 2.210078 2.374442 2.886176 1.093241 12 H 3.775794 2.182513 2.928347 2.281267 1.097142 13 H 2.494551 3.542894 4.218320 4.223842 2.215003 14 H 4.275081 2.221151 2.493096 2.597481 3.535612 15 O 5.355932 3.337374 2.816223 4.356173 3.266721 16 C 3.283872 3.306685 3.526322 4.365437 2.892451 17 C 3.812260 2.988550 3.023692 4.031385 3.278190 18 H 3.008375 4.201264 4.551972 5.203012 3.618058 19 H 3.948481 3.625079 3.729779 4.554253 4.121972 20 C 4.493260 3.566738 3.455582 4.618458 2.958893 21 O 5.027817 4.395056 4.315478 5.360742 3.446222 22 C 5.087486 3.035327 2.538395 4.051598 3.511728 23 O 6.058090 3.525473 2.786421 4.368684 4.353317 11 12 13 14 15 11 H 0.000000 12 H 1.743652 0.000000 13 H 2.507685 2.552766 0.000000 14 H 4.226997 4.202778 4.877296 0.000000 15 O 2.724652 4.293752 4.023021 4.200648 0.000000 16 C 2.972302 3.896886 2.550670 3.792342 2.337956 17 C 3.496037 4.334945 3.670220 2.763846 2.330405 18 H 3.764085 4.493749 2.565808 4.541212 3.298239 19 H 4.490412 5.114907 4.409179 2.679757 3.317367 20 C 2.479298 3.946850 2.934979 4.578453 1.388803 21 O 2.742220 4.237738 3.012162 5.684664 2.265344 22 C 3.382925 4.585231 4.430475 3.133222 1.406744 23 O 4.234533 5.359761 5.555442 3.231012 2.271920 16 17 18 19 20 16 C 0.000000 17 C 1.408932 0.000000 18 H 1.081363 2.214912 0.000000 19 H 2.239799 1.078936 2.696751 0.000000 20 C 1.489800 2.319607 2.224167 3.339783 0.000000 21 O 2.438993 3.495182 2.819456 4.488307 1.202119 22 C 2.325358 1.470364 3.311747 2.216573 2.274253 23 O 3.504646 2.433953 4.461482 2.817241 3.407700 21 22 23 21 O 0.000000 22 C 3.415249 0.000000 23 O 4.481903 1.202357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378514 -0.616555 -0.685995 2 6 0 1.502502 -1.341968 0.134689 3 6 0 1.269454 1.377520 0.085437 4 6 0 2.280123 0.779918 -0.698999 5 1 0 2.969791 -1.117153 -1.449864 6 1 0 2.799290 1.350530 -1.466300 7 6 0 1.051119 -0.778126 1.459661 8 1 0 0.114229 -1.245860 1.777350 9 1 0 1.796909 -1.084137 2.206154 10 6 0 0.953356 0.778343 1.444239 11 1 0 -0.017623 1.124719 1.808107 12 1 0 1.692699 1.193796 2.140293 13 1 0 1.102880 2.448168 -0.003368 14 1 0 1.423377 -2.418570 0.009185 15 8 0 -2.025335 -0.050689 0.389927 16 6 0 -0.402036 0.711430 -1.110112 17 6 0 -0.401020 -0.696905 -1.151110 18 1 0 -0.170642 1.357719 -1.945642 19 1 0 -0.053573 -1.336489 -1.947550 20 6 0 -1.498700 1.101072 -0.180051 21 8 0 -1.896036 2.194929 0.121101 22 6 0 -1.441451 -1.171973 -0.227107 23 8 0 -1.804691 -2.285397 0.044938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1941150 0.8682747 0.6686439 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8223150823 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997233 -0.058464 -0.000714 -0.045921 Ang= -8.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678512121 A.U. after 17 cycles NFock= 17 Conv=0.52D-09 -V/T= 2.0093 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 0.005281832 0.002038537 -0.004029953 2 6 -0.006543809 0.001742557 0.008525208 3 6 -0.005492282 -0.004893347 0.005571466 4 6 0.006319252 0.002695902 -0.004436992 5 1 0.001503757 -0.000732118 -0.000227926 6 1 0.000767251 0.000880946 -0.000281831 7 6 -0.001016304 0.000923220 -0.000260407 8 1 -0.000384023 0.000214941 0.000121335 9 1 0.000109228 -0.000217200 0.000110683 10 6 -0.000774116 -0.001192927 -0.000295067 11 1 -0.000311576 -0.000110198 0.000085323 12 1 -0.000036687 -0.000174403 -0.000144522 13 1 0.000064727 0.000466416 -0.000103334 14 1 0.000047046 -0.000546282 -0.000858982 15 8 -0.000335618 -0.000471919 -0.000668755 16 6 0.001691204 -0.004641224 -0.003132435 17 6 -0.001028091 0.001274299 -0.006252494 18 1 0.000214428 0.000756487 -0.000302767 19 1 0.000105093 0.001013353 0.001592393 20 6 -0.001260138 0.001991560 0.002100643 21 8 0.000197383 0.000998738 0.000562789 22 6 0.000107157 -0.001140133 0.002754924 23 8 0.000774284 -0.000877207 -0.000429296 ------------------------------------------------------------------- Cartesian Forces: Max 0.008525208 RMS 0.002501518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008481144 RMS 0.001161033 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 25 26 29 30 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02873 -0.00033 0.00210 0.00428 0.00852 Eigenvalues --- 0.01089 0.01299 0.01412 0.01667 0.02330 Eigenvalues --- 0.02512 0.02613 0.02856 0.03117 0.03374 Eigenvalues --- 0.03588 0.03858 0.04037 0.04074 0.04327 Eigenvalues --- 0.04385 0.04603 0.04785 0.04926 0.06110 Eigenvalues --- 0.06349 0.06875 0.07100 0.07830 0.08690 Eigenvalues --- 0.10193 0.10462 0.11374 0.11387 0.11736 Eigenvalues --- 0.13750 0.14698 0.17330 0.18095 0.19786 Eigenvalues --- 0.20687 0.21617 0.24124 0.24713 0.25087 Eigenvalues --- 0.26060 0.27189 0.28053 0.28428 0.28971 Eigenvalues --- 0.29034 0.29325 0.29412 0.29525 0.29569 Eigenvalues --- 0.29741 0.29754 0.29912 0.34591 0.37098 Eigenvalues --- 0.38099 0.75133 0.76033 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.59123 0.56640 -0.16875 0.14734 0.13623 D4 R19 D73 D30 D1 1 0.13387 -0.12802 0.12366 -0.12237 0.11752 RFO step: Lambda0=1.075655172D-04 Lambda=-1.52453571D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.06348067 RMS(Int)= 0.00201272 Iteration 2 RMS(Cart)= 0.00249576 RMS(Int)= 0.00059939 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00059938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65043 -0.00848 0.00000 -0.00314 -0.00338 2.64705 R2 2.64561 -0.00124 0.00000 -0.00179 -0.00202 2.64359 R3 2.05599 -0.00036 0.00000 0.00075 0.00075 2.05674 R4 2.85168 -0.00042 0.00000 0.00756 0.00778 2.85946 R5 2.05371 0.00039 0.00000 0.00118 0.00118 2.05489 R6 4.50880 -0.00235 0.00000 -0.18499 -0.18516 4.32364 R7 2.66841 -0.00848 0.00000 -0.02449 -0.02446 2.64395 R8 2.86920 -0.00086 0.00000 -0.00756 -0.00687 2.86233 R9 2.05444 0.00041 0.00000 -0.00001 -0.00001 2.05443 R10 4.08237 -0.00083 0.00000 0.18979 0.18941 4.27178 R11 2.05614 -0.00060 0.00000 0.00078 0.00078 2.05693 R12 2.06790 -0.00039 0.00000 -0.00146 -0.00146 2.06645 R13 2.07620 -0.00003 0.00000 -0.00152 -0.00152 2.07468 R14 2.94724 -0.00140 0.00000 -0.00613 -0.00494 2.94230 R15 2.06593 -0.00030 0.00000 0.00148 0.00148 2.06741 R16 2.07330 0.00011 0.00000 0.00162 0.00162 2.07492 R17 2.62446 0.00118 0.00000 0.01152 0.01106 2.63551 R18 2.65836 0.00088 0.00000 -0.01280 -0.01319 2.64518 R19 2.66250 -0.00237 0.00000 0.00299 0.00256 2.66505 R20 2.04348 -0.00006 0.00000 -0.00332 -0.00332 2.04016 R21 2.81531 -0.00035 0.00000 -0.01514 -0.01505 2.80026 R22 2.03889 0.00011 0.00000 0.00210 0.00210 2.04099 R23 2.77858 -0.00050 0.00000 0.01484 0.01505 2.79363 R24 2.27168 0.00092 0.00000 0.00030 0.00030 2.27197 R25 2.27213 0.00120 0.00000 -0.00183 -0.00183 2.27030 A1 2.06855 0.00091 0.00000 -0.00378 -0.00389 2.06465 A2 2.10864 -0.00212 0.00000 -0.00262 -0.00281 2.10583 A3 2.08361 0.00113 0.00000 -0.00034 -0.00053 2.08308 A4 2.10289 -0.00109 0.00000 0.01005 0.00885 2.11174 A5 2.08319 0.00065 0.00000 -0.00720 -0.00780 2.07540 A6 1.61394 0.00058 0.00000 0.02276 0.02333 1.63727 A7 2.03730 0.00014 0.00000 -0.01994 -0.01935 2.01795 A8 1.70471 0.00029 0.00000 0.00974 0.00905 1.71376 A9 1.71884 -0.00009 0.00000 0.01476 0.01478 1.73363 A10 2.07049 -0.00104 0.00000 0.01478 0.01313 2.08362 A11 2.07267 0.00065 0.00000 0.01076 0.00983 2.08250 A12 1.68692 0.00029 0.00000 -0.03668 -0.03602 1.65090 A13 2.01512 0.00011 0.00000 0.00967 0.00963 2.02475 A14 1.78495 0.00018 0.00000 -0.02996 -0.03018 1.75476 A15 1.71115 0.00010 0.00000 -0.00036 -0.00026 1.71089 A16 2.05702 0.00128 0.00000 0.00463 0.00494 2.06196 A17 2.08993 0.00027 0.00000 -0.00652 -0.00666 2.08326 A18 2.10752 -0.00165 0.00000 0.00216 0.00199 2.10951 A19 1.92975 0.00011 0.00000 -0.00306 -0.00286 1.92689 A20 1.86445 0.00000 0.00000 0.01063 0.01083 1.87528 A21 1.96379 -0.00031 0.00000 -0.00022 -0.00110 1.96269 A22 1.83886 -0.00002 0.00000 -0.00836 -0.00843 1.83043 A23 1.95603 0.00015 0.00000 -0.00960 -0.00919 1.94684 A24 1.90417 0.00008 0.00000 0.01147 0.01147 1.91564 A25 1.97103 -0.00053 0.00000 -0.00482 -0.00503 1.96601 A26 1.93664 0.00009 0.00000 -0.00164 -0.00157 1.93507 A27 1.85255 0.00022 0.00000 0.00002 0.00007 1.85262 A28 1.94828 0.00020 0.00000 0.00013 0.00031 1.94859 A29 1.90645 0.00009 0.00000 0.00379 0.00370 1.91015 A30 1.84147 -0.00004 0.00000 0.00324 0.00321 1.84468 A31 1.90035 0.00041 0.00000 -0.00325 -0.00392 1.89644 A32 1.90048 0.00006 0.00000 -0.02571 -0.02711 1.87337 A33 1.64864 -0.00036 0.00000 -0.05505 -0.05436 1.59427 A34 1.71472 0.00094 0.00000 0.02439 0.02498 1.73970 A35 2.18312 -0.00023 0.00000 0.01596 0.01452 2.19764 A36 1.85472 0.00090 0.00000 0.00604 0.00587 1.86060 A37 2.07552 -0.00104 0.00000 0.01729 0.01669 2.09221 A38 1.82879 -0.00023 0.00000 0.02520 0.02427 1.85305 A39 1.55142 0.00010 0.00000 0.05823 0.05945 1.61087 A40 1.70976 0.00100 0.00000 0.01948 0.02012 1.72988 A41 2.23223 -0.00097 0.00000 -0.02476 -0.02681 2.20542 A42 1.87985 0.00093 0.00000 -0.00808 -0.00964 1.87022 A43 2.09465 -0.00031 0.00000 -0.01161 -0.01457 2.08008 A44 1.89489 -0.00124 0.00000 0.00254 0.00234 1.89723 A45 2.12525 0.00068 0.00000 -0.00701 -0.00710 2.11815 A46 2.26229 0.00057 0.00000 0.00553 0.00545 2.26773 A47 1.88789 -0.00108 0.00000 0.00242 0.00247 1.89036 A48 2.11004 0.00048 0.00000 0.00745 0.00736 2.11740 A49 2.28518 0.00060 0.00000 -0.01005 -0.01012 2.27506 D1 -0.59327 -0.00081 0.00000 -0.00521 -0.00501 -0.59828 D2 2.92473 0.00006 0.00000 0.05074 0.05089 2.97562 D3 1.15902 -0.00028 0.00000 0.02152 0.02156 1.18058 D4 2.77548 -0.00054 0.00000 0.02847 0.02853 2.80401 D5 0.01029 0.00033 0.00000 0.08442 0.08443 0.09473 D6 -1.75542 -0.00001 0.00000 0.05520 0.05510 -1.70032 D7 -0.03626 0.00004 0.00000 0.05956 0.05949 0.02323 D8 -2.92470 0.00073 0.00000 0.05807 0.05798 -2.86672 D9 2.88151 -0.00066 0.00000 0.02608 0.02610 2.90761 D10 -0.00693 0.00003 0.00000 0.02459 0.02459 0.01766 D11 2.75563 0.00025 0.00000 -0.07765 -0.07768 2.67795 D12 -1.53539 0.00028 0.00000 -0.08323 -0.08316 -1.61855 D13 0.55375 0.00020 0.00000 -0.06233 -0.06248 0.49127 D14 -0.75284 -0.00047 0.00000 -0.12975 -0.12969 -0.88253 D15 1.23932 -0.00044 0.00000 -0.13532 -0.13517 1.10416 D16 -2.95472 -0.00052 0.00000 -0.11443 -0.11449 -3.06921 D17 1.05465 -0.00038 0.00000 -0.11260 -0.11301 0.94164 D18 3.04681 -0.00035 0.00000 -0.11817 -0.11848 2.92833 D19 -1.14723 -0.00043 0.00000 -0.09728 -0.09781 -1.24504 D20 -1.01398 0.00135 0.00000 -0.04725 -0.04827 -1.06225 D21 1.23873 0.00033 0.00000 -0.04964 -0.04937 1.18936 D22 -2.94720 0.00008 0.00000 -0.05148 -0.05152 -2.99872 D23 1.10157 0.00039 0.00000 -0.03156 -0.03327 1.06830 D24 -2.92890 -0.00064 0.00000 -0.03395 -0.03437 -2.96327 D25 -0.83165 -0.00088 0.00000 -0.03579 -0.03652 -0.86816 D26 -3.11137 0.00059 0.00000 -0.04642 -0.04754 3.12427 D27 -0.85866 -0.00044 0.00000 -0.04881 -0.04864 -0.90730 D28 1.23859 -0.00068 0.00000 -0.05065 -0.05079 1.18781 D29 0.66379 0.00080 0.00000 -0.04112 -0.04150 0.62229 D30 -2.73362 0.00040 0.00000 -0.04092 -0.04127 -2.77489 D31 -3.01690 0.00028 0.00000 0.03160 0.03168 -2.98522 D32 -0.13113 -0.00012 0.00000 0.03179 0.03191 -0.09922 D33 -1.21951 0.00072 0.00000 0.01218 0.01231 -1.20719 D34 1.66627 0.00032 0.00000 0.01237 0.01254 1.67881 D35 -0.63990 -0.00024 0.00000 -0.02776 -0.02743 -0.66733 D36 -2.84256 -0.00017 0.00000 -0.02282 -0.02268 -2.86524 D37 1.44850 -0.00029 0.00000 -0.02585 -0.02573 1.42277 D38 3.02351 0.00008 0.00000 -0.09839 -0.09828 2.92523 D39 0.82085 0.00015 0.00000 -0.09346 -0.09353 0.72732 D40 -1.17128 0.00004 0.00000 -0.09649 -0.09658 -1.26785 D41 1.18752 -0.00017 0.00000 -0.08485 -0.08456 1.10296 D42 -1.01514 -0.00010 0.00000 -0.07992 -0.07981 -1.09495 D43 -3.00727 -0.00021 0.00000 -0.08295 -0.08286 -3.09012 D44 1.03816 -0.00133 0.00000 -0.04869 -0.04706 0.99110 D45 -1.22197 -0.00091 0.00000 -0.02884 -0.02903 -1.25100 D46 2.96519 0.00007 0.00000 -0.03911 -0.03834 2.92685 D47 -1.07838 -0.00037 0.00000 -0.04435 -0.04303 -1.12141 D48 2.94467 0.00005 0.00000 -0.02450 -0.02500 2.91968 D49 0.84865 0.00103 0.00000 -0.03477 -0.03431 0.81435 D50 3.13906 -0.00057 0.00000 -0.04616 -0.04497 3.09409 D51 0.87893 -0.00015 0.00000 -0.02631 -0.02694 0.85199 D52 -1.21709 0.00083 0.00000 -0.03658 -0.03625 -1.25334 D53 0.04716 0.00007 0.00000 0.06949 0.06944 0.11661 D54 2.24359 -0.00006 0.00000 0.06355 0.06362 2.30720 D55 -2.00991 0.00006 0.00000 0.06993 0.07002 -1.93989 D56 -2.14047 0.00005 0.00000 0.08141 0.08133 -2.05914 D57 0.05595 -0.00009 0.00000 0.07547 0.07550 0.13145 D58 2.08564 0.00003 0.00000 0.08185 0.08191 2.16755 D59 2.11311 -0.00006 0.00000 0.09016 0.08999 2.20310 D60 -1.97366 -0.00019 0.00000 0.08422 0.08416 -1.88949 D61 0.05603 -0.00007 0.00000 0.09060 0.09057 0.14660 D62 -0.11615 -0.00055 0.00000 -0.00423 -0.00402 -0.12017 D63 3.06351 -0.00067 0.00000 -0.03079 -0.03028 3.03322 D64 0.09348 0.00046 0.00000 0.04343 0.04325 0.13673 D65 -3.06000 0.00046 0.00000 0.02941 0.02896 -3.03104 D66 -0.01210 -0.00011 0.00000 0.05465 0.05444 0.04234 D67 -1.76389 0.00036 0.00000 -0.03391 -0.03308 -1.79697 D68 1.79554 0.00123 0.00000 0.08326 0.08284 1.87838 D69 1.90644 -0.00069 0.00000 -0.03326 -0.03394 1.87250 D70 0.15465 -0.00023 0.00000 -0.12182 -0.12147 0.03318 D71 -2.56911 0.00065 0.00000 -0.00465 -0.00554 -2.57465 D72 -1.84360 -0.00157 0.00000 0.03465 0.03464 -1.80896 D73 2.68780 -0.00111 0.00000 -0.05391 -0.05289 2.63491 D74 -0.03596 -0.00024 0.00000 0.06326 0.06304 0.02708 D75 -1.86975 -0.00020 0.00000 -0.02136 -0.02043 -1.89018 D76 1.22983 -0.00006 0.00000 0.00758 0.00844 1.23827 D77 0.09415 0.00047 0.00000 -0.03823 -0.03853 0.05562 D78 -3.08945 0.00060 0.00000 -0.00929 -0.00966 -3.09911 D79 2.67198 -0.00007 0.00000 0.02445 0.02448 2.69646 D80 -0.51162 0.00006 0.00000 0.05339 0.05335 -0.45828 D81 1.85857 0.00023 0.00000 -0.03565 -0.03656 1.82201 D82 -1.26952 0.00023 0.00000 -0.01990 -0.02072 -1.29024 D83 -0.03278 -0.00014 0.00000 -0.06827 -0.06797 -0.10076 D84 3.12231 -0.00014 0.00000 -0.05253 -0.05213 3.07018 D85 -2.79559 0.00088 0.00000 0.04177 0.04170 -2.75389 D86 0.35951 0.00087 0.00000 0.05752 0.05754 0.41705 Item Value Threshold Converged? Maximum Force 0.008481 0.000015 NO RMS Force 0.001161 0.000010 NO Maximum Displacement 0.277612 0.000060 NO RMS Displacement 0.063602 0.000040 NO Predicted change in Energy=-9.088978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865458 1.183584 0.607851 2 6 0 0.457482 0.990499 0.189903 3 6 0 -0.527928 3.528689 0.223924 4 6 0 -1.367136 2.489084 0.639242 5 1 0 -1.405610 0.391938 1.123699 6 1 0 -2.281070 2.696473 1.192866 7 6 0 1.073348 1.868333 -0.877699 8 1 0 2.158916 1.913971 -0.754257 9 1 0 0.920230 1.368801 -1.843282 10 6 0 0.441807 3.291006 -0.915098 11 1 0 1.207555 4.071817 -0.944413 12 1 0 -0.138371 3.409161 -1.839779 13 1 0 -0.840661 4.558621 0.376721 14 1 0 0.908195 0.008035 0.308502 15 8 0 3.064895 3.385128 1.204702 16 6 0 0.865006 3.355572 1.995862 17 6 0 1.349111 2.031236 2.022026 18 1 0 0.117919 3.769909 2.655965 19 1 0 1.021581 1.242682 2.683396 20 6 0 1.981490 4.205207 1.518974 21 8 0 2.037965 5.397869 1.378132 22 6 0 2.765153 2.076166 1.599821 23 8 0 3.586587 1.201649 1.538122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400761 0.000000 3 C 2.400175 2.722975 0.000000 4 C 1.398927 2.403517 1.399120 0.000000 5 H 1.088378 2.168262 3.379220 2.152719 0.000000 6 H 2.152913 3.378750 2.169087 1.088478 2.466190 7 C 2.536672 1.513162 2.556255 2.939797 3.511491 8 H 3.396415 2.153861 3.283791 3.834793 4.306872 9 H 3.038262 2.119219 3.321990 3.556685 3.894453 10 C 2.910248 2.552177 1.514678 2.516213 3.996779 11 H 3.879278 3.368056 2.161458 3.412044 4.964598 12 H 3.387143 3.213187 2.103547 2.915811 4.414944 13 H 3.383032 3.801522 1.087156 2.151529 4.270643 14 H 2.148807 1.087402 3.803236 3.382621 2.483067 15 O 4.544304 3.682753 3.727051 4.556922 5.380628 16 C 3.104611 3.003520 2.260531 2.752031 3.833991 17 C 2.760927 2.287970 2.999802 3.082161 3.329080 18 H 3.442510 3.731203 2.527870 2.813018 4.009946 19 H 2.805762 2.568913 3.698082 3.382019 3.007936 20 C 4.250349 3.797812 2.903793 3.864234 5.115634 21 O 5.175267 4.830603 3.377845 4.538910 6.081307 22 C 3.868080 2.914084 3.853219 4.262514 4.523116 23 O 4.548235 3.413734 4.906268 5.196619 5.074388 6 7 8 9 10 6 H 0.000000 7 C 4.028049 0.000000 8 H 4.910914 1.093517 0.000000 9 H 4.607519 1.097874 1.737103 0.000000 10 C 3.494431 1.556997 2.206934 2.187530 0.000000 11 H 4.316253 2.208575 2.365913 2.863009 1.094027 12 H 3.781008 2.183577 2.948131 2.298634 1.097999 13 H 2.491680 3.531946 4.155808 4.266626 2.218190 14 H 4.263943 2.212478 2.515224 2.545977 3.534489 15 O 5.390151 3.256274 2.612015 4.237378 3.373870 16 C 3.313157 3.242320 3.363862 4.323116 2.942270 17 C 3.782626 2.917360 2.894353 3.945042 3.322185 18 H 3.008001 4.124999 4.386318 5.162581 3.617560 19 H 3.904189 3.616009 3.682610 4.529568 4.181020 20 C 4.533437 3.468392 3.232464 4.525068 3.021770 21 O 5.097640 4.298474 4.086472 5.278279 3.499356 22 C 5.100467 3.007242 2.436291 3.969769 3.632986 23 O 6.064908 3.549230 2.792965 4.309442 4.502593 11 12 13 14 15 11 H 0.000000 12 H 1.747086 0.000000 13 H 2.485470 2.593712 0.000000 14 H 4.263067 4.156690 4.875549 0.000000 15 O 2.922319 4.419316 4.161251 4.106006 0.000000 16 C 3.045581 3.965070 2.641637 3.749007 2.338016 17 C 3.603299 4.361744 3.726903 2.687734 2.333443 18 H 3.773748 4.517470 2.595361 4.504088 3.307399 19 H 4.604301 5.147643 4.447937 2.679054 3.309341 20 C 2.585545 4.050768 3.064993 4.498162 1.394654 21 O 2.800394 4.364212 3.161274 5.609884 2.266228 22 C 3.589131 4.694483 4.545377 3.064794 1.399767 23 O 4.478911 5.491688 5.676147 3.179696 2.269562 16 17 18 19 20 16 C 0.000000 17 C 1.410286 0.000000 18 H 1.079606 2.222768 0.000000 19 H 2.227447 1.080048 2.684070 0.000000 20 C 1.481836 2.319292 2.226012 3.324734 0.000000 21 O 2.434831 3.496189 2.823064 4.472396 1.202277 22 C 2.324712 1.478327 3.315426 2.215597 2.270127 23 O 3.500845 2.434888 4.458384 2.809376 3.405593 21 22 23 21 O 0.000000 22 C 3.407589 0.000000 23 O 4.475722 1.201391 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302626 -0.818726 -0.656781 2 6 0 1.346428 -1.396693 0.188068 3 6 0 1.461792 1.319637 0.036937 4 6 0 2.352277 0.576497 -0.745571 5 1 0 2.819735 -1.419500 -1.402594 6 1 0 2.893366 1.040004 -1.568473 7 6 0 0.941221 -0.724044 1.481517 8 1 0 -0.075343 -1.014982 1.760322 9 1 0 1.578963 -1.130159 2.277560 10 6 0 1.096623 0.823990 1.420858 11 1 0 0.203904 1.334144 1.794608 12 1 0 1.915570 1.135329 2.082671 13 1 0 1.380395 2.391988 -0.122263 14 1 0 1.191965 -2.472360 0.149009 15 8 0 -2.028039 0.062866 0.400968 16 6 0 -0.371118 0.687914 -1.125546 17 6 0 -0.421032 -0.721225 -1.098259 18 1 0 -0.076998 1.294978 -1.968467 19 1 0 -0.146158 -1.387395 -1.902724 20 6 0 -1.427966 1.166989 -0.203918 21 8 0 -1.774089 2.288403 0.057040 22 6 0 -1.527304 -1.100943 -0.194143 23 8 0 -1.973706 -2.182821 0.077164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977795 0.8613773 0.6647855 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2124945492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999200 0.020301 -0.000629 0.034460 Ang= 4.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678637950 A.U. after 15 cycles NFock= 15 Conv=0.43D-09 -V/T= 2.0092 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 0.004082352 0.000520341 -0.003230439 2 6 -0.003288907 -0.001666878 0.004849688 3 6 -0.001875661 -0.000690543 0.004847182 4 6 0.002284980 0.001662295 -0.002191929 5 1 0.001406283 -0.000618671 -0.000999590 6 1 0.000405750 0.001209587 -0.001093692 7 6 -0.000795194 0.000938074 -0.000324703 8 1 -0.000367498 -0.000427623 -0.000825539 9 1 -0.001398396 0.000117698 0.000134015 10 6 -0.000621725 -0.001032742 -0.000171345 11 1 -0.000235814 -0.000222839 0.000504576 12 1 0.000164144 -0.000045018 -0.000308037 13 1 -0.000247805 0.000248536 -0.000260513 14 1 0.000558622 -0.000054709 0.000669811 15 8 -0.000299499 -0.000996691 0.000172562 16 6 0.003086907 -0.007985320 -0.003755218 17 6 -0.001628919 0.005534461 -0.001208316 18 1 0.000421359 0.001072806 0.000217136 19 1 0.000103377 0.000156647 0.000342839 20 6 -0.001864392 0.003814605 0.002718462 21 8 -0.000068551 0.001191358 -0.000573954 22 6 -0.001067183 -0.001549747 0.000528124 23 8 0.001245772 -0.001175626 -0.000041120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985320 RMS 0.002004277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908656 RMS 0.000921249 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 29 30 32 33 34 35 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02900 0.00169 0.00231 0.00545 0.00876 Eigenvalues --- 0.01069 0.01297 0.01425 0.01642 0.02332 Eigenvalues --- 0.02523 0.02601 0.02844 0.03136 0.03409 Eigenvalues --- 0.03587 0.03887 0.04032 0.04072 0.04336 Eigenvalues --- 0.04422 0.04672 0.04804 0.04946 0.06120 Eigenvalues --- 0.06375 0.06876 0.07100 0.07831 0.08703 Eigenvalues --- 0.10191 0.10500 0.11381 0.11401 0.11806 Eigenvalues --- 0.13867 0.14747 0.17407 0.18061 0.19817 Eigenvalues --- 0.20712 0.21610 0.24085 0.24720 0.25079 Eigenvalues --- 0.26078 0.27189 0.28056 0.28427 0.28972 Eigenvalues --- 0.29035 0.29324 0.29412 0.29525 0.29569 Eigenvalues --- 0.29740 0.29759 0.29912 0.34601 0.37117 Eigenvalues --- 0.38259 0.75132 0.76062 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.59461 0.56231 -0.17255 0.14487 0.13670 R19 D4 D73 D30 D1 1 -0.13031 0.12934 0.12485 -0.11839 0.11467 RFO step: Lambda0=3.357980032D-06 Lambda=-1.22556122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02579191 RMS(Int)= 0.00053457 Iteration 2 RMS(Cart)= 0.00060049 RMS(Int)= 0.00012781 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64705 -0.00591 0.00000 -0.01527 -0.01530 2.63175 R2 2.64359 0.00075 0.00000 0.00905 0.00913 2.65272 R3 2.05674 -0.00072 0.00000 -0.00206 -0.00206 2.05468 R4 2.85946 -0.00010 0.00000 0.00309 0.00300 2.86246 R5 2.05489 0.00035 0.00000 0.00028 0.00028 2.05517 R6 4.32364 -0.00021 0.00000 0.00484 0.00477 4.32841 R7 2.64395 -0.00456 0.00000 -0.01171 -0.01160 2.63235 R8 2.86233 -0.00055 0.00000 0.00039 0.00043 2.86276 R9 2.05443 0.00027 0.00000 0.00046 0.00046 2.05488 R10 4.27178 -0.00050 0.00000 0.03529 0.03534 4.30713 R11 2.05693 -0.00067 0.00000 -0.00197 -0.00197 2.05496 R12 2.06645 -0.00048 0.00000 -0.00048 -0.00048 2.06596 R13 2.07468 0.00002 0.00000 -0.00013 -0.00013 2.07455 R14 2.94230 -0.00063 0.00000 0.00244 0.00239 2.94469 R15 2.06741 -0.00034 0.00000 -0.00098 -0.00098 2.06643 R16 2.07492 0.00017 0.00000 0.00012 0.00012 2.07503 R17 2.63551 0.00145 0.00000 0.01141 0.01139 2.64691 R18 2.64518 0.00076 0.00000 0.00205 0.00202 2.64720 R19 2.66505 -0.00338 0.00000 -0.02330 -0.02329 2.64176 R20 2.04016 0.00025 0.00000 0.00172 0.00172 2.04188 R21 2.80026 -0.00019 0.00000 -0.00365 -0.00362 2.79665 R22 2.04099 0.00006 0.00000 0.00037 0.00037 2.04136 R23 2.79363 -0.00066 0.00000 0.00181 0.00180 2.79543 R24 2.27197 0.00125 0.00000 -0.00010 -0.00010 2.27187 R25 2.27030 0.00171 0.00000 0.00160 0.00160 2.27190 A1 2.06465 0.00102 0.00000 0.00696 0.00671 2.07136 A2 2.10583 -0.00205 0.00000 -0.01043 -0.01033 2.09550 A3 2.08308 0.00096 0.00000 0.00444 0.00457 2.08766 A4 2.11174 -0.00143 0.00000 -0.02604 -0.02626 2.08547 A5 2.07540 0.00047 0.00000 0.01173 0.01177 2.08717 A6 1.63727 0.00039 0.00000 0.01337 0.01357 1.65084 A7 2.01795 0.00068 0.00000 0.00833 0.00845 2.02640 A8 1.71376 0.00011 0.00000 0.01171 0.01172 1.72548 A9 1.73363 0.00011 0.00000 -0.01187 -0.01191 1.72171 A10 2.08362 -0.00130 0.00000 -0.00828 -0.00849 2.07513 A11 2.08250 0.00047 0.00000 0.00698 0.00701 2.08952 A12 1.65090 0.00037 0.00000 0.01065 0.01063 1.66153 A13 2.02475 0.00046 0.00000 0.00423 0.00435 2.02909 A14 1.75476 0.00017 0.00000 -0.02008 -0.02005 1.73471 A15 1.71089 0.00028 0.00000 0.00281 0.00276 1.71365 A16 2.06196 0.00051 0.00000 0.00580 0.00569 2.06765 A17 2.08326 0.00101 0.00000 0.00758 0.00764 2.09090 A18 2.10951 -0.00160 0.00000 -0.01102 -0.01099 2.09852 A19 1.92689 0.00005 0.00000 0.00606 0.00611 1.93300 A20 1.87528 -0.00024 0.00000 -0.01510 -0.01474 1.86054 A21 1.96269 0.00019 0.00000 0.00832 0.00756 1.97026 A22 1.83043 0.00018 0.00000 0.00754 0.00747 1.83790 A23 1.94684 -0.00024 0.00000 0.00174 0.00195 1.94879 A24 1.91564 0.00004 0.00000 -0.00958 -0.00945 1.90619 A25 1.96601 -0.00009 0.00000 0.00382 0.00324 1.96925 A26 1.93507 0.00002 0.00000 -0.00088 -0.00056 1.93451 A27 1.85262 0.00002 0.00000 0.00214 0.00217 1.85480 A28 1.94859 -0.00005 0.00000 0.00173 0.00181 1.95040 A29 1.91015 0.00006 0.00000 -0.00640 -0.00615 1.90400 A30 1.84468 0.00006 0.00000 -0.00087 -0.00096 1.84372 A31 1.89644 0.00071 0.00000 0.00359 0.00358 1.90001 A32 1.87337 0.00040 0.00000 0.00265 0.00253 1.87590 A33 1.59427 -0.00016 0.00000 -0.01503 -0.01498 1.57929 A34 1.73970 -0.00016 0.00000 0.00270 0.00266 1.74236 A35 2.19764 -0.00031 0.00000 0.00703 0.00706 2.20470 A36 1.86060 0.00164 0.00000 0.01320 0.01320 1.87380 A37 2.09221 -0.00147 0.00000 -0.01517 -0.01527 2.07694 A38 1.85305 0.00031 0.00000 0.00663 0.00649 1.85954 A39 1.61087 -0.00014 0.00000 -0.01164 -0.01160 1.59927 A40 1.72988 -0.00012 0.00000 0.00064 0.00066 1.73054 A41 2.20542 -0.00037 0.00000 0.00147 0.00153 2.20696 A42 1.87022 0.00080 0.00000 0.00200 0.00198 1.87220 A43 2.08008 -0.00048 0.00000 -0.00069 -0.00071 2.07937 A44 1.89723 -0.00206 0.00000 -0.01264 -0.01262 1.88461 A45 2.11815 0.00100 0.00000 0.00294 0.00290 2.12105 A46 2.26773 0.00105 0.00000 0.00957 0.00953 2.27726 A47 1.89036 -0.00111 0.00000 -0.00499 -0.00504 1.88532 A48 2.11740 0.00048 0.00000 0.00273 0.00272 2.12012 A49 2.27506 0.00065 0.00000 0.00260 0.00258 2.27764 D1 -0.59828 -0.00094 0.00000 -0.02128 -0.02108 -0.61936 D2 2.97562 -0.00040 0.00000 -0.00782 -0.00779 2.96783 D3 1.18058 -0.00084 0.00000 -0.00412 -0.00432 1.17626 D4 2.80401 -0.00076 0.00000 -0.02617 -0.02593 2.77807 D5 0.09473 -0.00022 0.00000 -0.01270 -0.01265 0.08208 D6 -1.70032 -0.00067 0.00000 -0.00900 -0.00918 -1.70950 D7 0.02323 -0.00005 0.00000 -0.01059 -0.01048 0.01276 D8 -2.86672 0.00053 0.00000 -0.01922 -0.01928 -2.88599 D9 2.90761 -0.00068 0.00000 -0.00806 -0.00792 2.89968 D10 0.01766 -0.00010 0.00000 -0.01668 -0.01673 0.00093 D11 2.67795 0.00072 0.00000 0.07292 0.07266 2.75061 D12 -1.61855 0.00084 0.00000 0.07666 0.07648 -1.54207 D13 0.49127 0.00085 0.00000 0.05974 0.05952 0.55079 D14 -0.88253 0.00017 0.00000 0.06103 0.06099 -0.82153 D15 1.10416 0.00029 0.00000 0.06477 0.06481 1.16897 D16 -3.06921 0.00030 0.00000 0.04785 0.04785 -3.02136 D17 0.94164 0.00054 0.00000 0.05598 0.05602 0.99766 D18 2.92833 0.00066 0.00000 0.05972 0.05983 2.98816 D19 -1.24504 0.00067 0.00000 0.04281 0.04288 -1.20216 D20 -1.06225 0.00094 0.00000 0.01553 0.01548 -1.04678 D21 1.18936 0.00058 0.00000 0.01430 0.01426 1.20362 D22 -2.99872 0.00004 0.00000 0.01126 0.01124 -2.98748 D23 1.06830 -0.00042 0.00000 -0.00633 -0.00641 1.06189 D24 -2.96327 -0.00079 0.00000 -0.00757 -0.00763 -2.97090 D25 -0.86816 -0.00132 0.00000 -0.01061 -0.01065 -0.87881 D26 3.12427 0.00035 0.00000 0.00246 0.00242 3.12669 D27 -0.90730 -0.00002 0.00000 0.00123 0.00120 -0.90610 D28 1.18781 -0.00055 0.00000 -0.00181 -0.00182 1.18599 D29 0.62229 0.00103 0.00000 0.00570 0.00563 0.62792 D30 -2.77489 0.00083 0.00000 0.01731 0.01729 -2.75760 D31 -2.98522 0.00026 0.00000 0.01375 0.01361 -2.97160 D32 -0.09922 0.00007 0.00000 0.02536 0.02527 -0.07395 D33 -1.20719 0.00091 0.00000 0.02471 0.02466 -1.18253 D34 1.67881 0.00071 0.00000 0.03631 0.03631 1.71512 D35 -0.66733 -0.00045 0.00000 0.03753 0.03736 -0.62998 D36 -2.86524 -0.00033 0.00000 0.03297 0.03286 -2.83238 D37 1.42277 -0.00042 0.00000 0.03326 0.03307 1.45584 D38 2.92523 0.00026 0.00000 0.02887 0.02880 2.95403 D39 0.72732 0.00038 0.00000 0.02431 0.02431 0.75163 D40 -1.26785 0.00029 0.00000 0.02460 0.02452 -1.24334 D41 1.10296 -0.00031 0.00000 0.03536 0.03533 1.13829 D42 -1.09495 -0.00018 0.00000 0.03080 0.03084 -1.06411 D43 -3.09012 -0.00027 0.00000 0.03109 0.03105 -3.05908 D44 0.99110 -0.00120 0.00000 -0.00979 -0.00989 0.98121 D45 -1.25100 -0.00090 0.00000 -0.01187 -0.01202 -1.26302 D46 2.92685 0.00065 0.00000 0.00648 0.00638 2.93323 D47 -1.12141 0.00002 0.00000 0.00011 0.00028 -1.12113 D48 2.91968 0.00031 0.00000 -0.00197 -0.00185 2.91783 D49 0.81435 0.00187 0.00000 0.01638 0.01655 0.83090 D50 3.09409 -0.00058 0.00000 0.00011 0.00012 3.09421 D51 0.85199 -0.00029 0.00000 -0.00198 -0.00201 0.84998 D52 -1.25334 0.00127 0.00000 0.01638 0.01639 -1.23695 D53 0.11661 -0.00018 0.00000 -0.06338 -0.06366 0.05295 D54 2.30720 -0.00027 0.00000 -0.06019 -0.06040 2.24681 D55 -1.93989 -0.00019 0.00000 -0.06421 -0.06432 -2.00421 D56 -2.05914 -0.00022 0.00000 -0.07913 -0.07923 -2.13838 D57 0.13145 -0.00031 0.00000 -0.07594 -0.07597 0.05548 D58 2.16755 -0.00023 0.00000 -0.07996 -0.07989 2.08766 D59 2.20310 -0.00033 0.00000 -0.08354 -0.08374 2.11936 D60 -1.88949 -0.00042 0.00000 -0.08035 -0.08048 -1.96997 D61 0.14660 -0.00034 0.00000 -0.08437 -0.08440 0.06220 D62 -0.12017 -0.00028 0.00000 0.00297 0.00302 -0.11715 D63 3.03322 -0.00003 0.00000 0.01335 0.01333 3.04655 D64 0.13673 0.00011 0.00000 -0.00905 -0.00906 0.12767 D65 -3.03104 0.00040 0.00000 0.00322 0.00316 -3.02788 D66 0.04234 0.00004 0.00000 -0.00468 -0.00471 0.03763 D67 -1.79697 0.00015 0.00000 0.00459 0.00459 -1.79238 D68 1.87838 0.00033 0.00000 -0.00056 -0.00060 1.87779 D69 1.87250 0.00000 0.00000 -0.01896 -0.01906 1.85344 D70 0.03318 0.00011 0.00000 -0.00970 -0.00975 0.02343 D71 -2.57465 0.00029 0.00000 -0.01484 -0.01494 -2.58959 D72 -1.80896 -0.00062 0.00000 -0.01419 -0.01424 -1.82320 D73 2.63491 -0.00050 0.00000 -0.00493 -0.00494 2.62997 D74 0.02708 -0.00032 0.00000 -0.01007 -0.01013 0.01695 D75 -1.89018 -0.00048 0.00000 -0.00323 -0.00320 -1.89338 D76 1.23827 -0.00077 0.00000 -0.01488 -0.01483 1.22344 D77 0.05562 0.00038 0.00000 0.00466 0.00466 0.06029 D78 -3.09911 0.00009 0.00000 -0.00699 -0.00697 -3.10608 D79 2.69646 0.00016 0.00000 0.01657 0.01646 2.71291 D80 -0.45828 -0.00013 0.00000 0.00492 0.00482 -0.45345 D81 1.82201 0.00069 0.00000 0.02013 0.01999 1.84200 D82 -1.29024 0.00037 0.00000 0.00639 0.00630 -1.28394 D83 -0.10076 0.00017 0.00000 0.01212 0.01212 -0.08864 D84 3.07018 -0.00015 0.00000 -0.00162 -0.00157 3.06861 D85 -2.75389 0.00034 0.00000 0.00672 0.00665 -2.74724 D86 0.41705 0.00002 0.00000 -0.00702 -0.00704 0.41000 Item Value Threshold Converged? Maximum Force 0.005909 0.000015 NO RMS Force 0.000921 0.000010 NO Maximum Displacement 0.177868 0.000060 NO RMS Displacement 0.025817 0.000040 NO Predicted change in Energy=-6.776396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858344 1.178699 0.601346 2 6 0 0.462098 0.981734 0.204930 3 6 0 -0.535075 3.529656 0.222443 4 6 0 -1.368735 2.486270 0.618362 5 1 0 -1.398174 0.384539 1.111335 6 1 0 -2.298697 2.696649 1.141265 7 6 0 1.051149 1.852845 -0.885323 8 1 0 2.142303 1.870565 -0.819834 9 1 0 0.826106 1.357225 -1.838682 10 6 0 0.452544 3.291455 -0.901305 11 1 0 1.234575 4.055773 -0.900447 12 1 0 -0.104013 3.438497 -1.836378 13 1 0 -0.849667 4.559120 0.376295 14 1 0 0.923208 0.005983 0.339285 15 8 0 3.071162 3.401205 1.217709 16 6 0 0.877209 3.352444 2.002600 17 6 0 1.360118 2.040761 2.026574 18 1 0 0.122612 3.768626 2.654439 19 1 0 1.034994 1.249114 2.685752 20 6 0 1.981172 4.221001 1.536722 21 8 0 2.029142 5.413909 1.395278 22 6 0 2.775377 2.085959 1.598481 23 8 0 3.599940 1.213402 1.534332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392662 0.000000 3 C 2.403137 2.736159 0.000000 4 C 1.403756 2.405515 1.392980 0.000000 5 H 1.087287 2.153793 3.380359 2.158973 0.000000 6 H 2.161089 3.382255 2.156037 1.087436 2.481470 7 C 2.512135 1.514750 2.560263 2.918584 3.484501 8 H 3.391506 2.159456 3.317722 3.843811 4.297983 9 H 2.970351 2.109467 3.289454 3.482691 3.820490 10 C 2.905190 2.560989 1.514907 2.504949 3.990744 11 H 3.861768 3.356829 2.160866 3.398138 4.945361 12 H 3.408549 3.243934 2.105439 2.920960 4.437401 13 H 3.387915 3.814155 1.087398 2.150519 4.274139 14 H 2.148922 1.087549 3.815300 3.388615 2.475516 15 O 4.556364 3.699564 3.743261 4.572637 5.393195 16 C 3.114615 3.004031 2.279233 2.776803 3.844500 17 C 2.774166 2.290494 3.010557 3.102931 3.344983 18 H 3.447490 3.725870 2.530664 2.830930 4.018209 19 H 2.816813 2.560113 3.705924 3.403318 3.024332 20 C 4.265371 3.817605 2.921778 3.882596 5.130241 21 O 5.186994 4.849405 3.391336 4.551949 6.092756 22 C 3.875736 2.917629 3.864820 4.277212 4.533285 23 O 4.554993 3.415703 4.917767 5.210271 5.084002 6 7 8 9 10 6 H 0.000000 7 C 4.005064 0.000000 8 H 4.924511 1.093260 0.000000 9 H 4.520901 1.097806 1.741822 0.000000 10 C 3.477818 1.558263 2.209265 2.181621 0.000000 11 H 4.301142 2.210603 2.367616 2.886051 1.093505 12 H 3.772710 2.180183 2.921936 2.279653 1.098061 13 H 2.480658 3.539590 4.196538 4.238687 2.221483 14 H 4.273586 2.219670 2.511258 2.564922 3.543292 15 O 5.416423 3.301607 2.712420 4.308092 3.370375 16 C 3.355345 3.258703 3.429659 4.328852 2.935426 17 C 3.821111 2.934266 2.956826 3.961388 3.310651 18 H 3.049847 4.130655 4.444363 5.147611 3.602758 19 H 3.948961 3.621785 3.728467 4.530544 4.168619 20 C 4.560407 3.512749 3.332247 4.574795 3.024027 21 O 5.116465 4.340367 4.180289 5.325643 3.502109 22 C 5.131103 3.032587 2.509069 4.018060 3.619075 23 O 6.094952 3.572107 2.845815 4.369446 4.489625 11 12 13 14 15 11 H 0.000000 12 H 1.746085 0.000000 13 H 2.495494 2.589926 0.000000 14 H 4.246727 4.191760 4.886257 0.000000 15 O 2.878906 4.405743 4.173924 4.112526 0.000000 16 C 3.008332 3.963326 2.661396 3.737317 2.330636 17 C 3.555769 4.361163 3.734796 2.679208 2.330825 18 H 3.735791 4.508634 2.600028 4.489808 3.300476 19 H 4.558288 5.151737 4.454399 2.657777 3.306452 20 C 2.554311 4.042043 3.078078 4.507719 1.400684 21 O 2.783204 4.346976 3.171204 5.619954 2.273393 22 C 3.535376 4.681720 4.555349 3.056535 1.400838 23 O 4.427434 5.480146 5.686288 3.170314 2.272958 16 17 18 19 20 16 C 0.000000 17 C 1.397959 0.000000 18 H 1.080517 2.216112 0.000000 19 H 2.217113 1.080243 2.679806 0.000000 20 C 1.479922 2.319291 2.215441 3.323798 0.000000 21 O 2.438325 3.496320 2.815546 4.472043 1.202221 22 C 2.317399 1.479278 3.314148 2.216168 2.278811 23 O 3.494001 2.437955 4.458208 2.811759 3.415563 21 22 23 21 O 0.000000 22 C 3.416636 0.000000 23 O 4.486758 1.202238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309351 -0.798794 -0.664621 2 6 0 1.359237 -1.395924 0.160138 3 6 0 1.458309 1.335740 0.038630 4 6 0 2.356005 0.602474 -0.733933 5 1 0 2.831508 -1.391381 -1.411874 6 1 0 2.912332 1.085784 -1.533577 7 6 0 0.987834 -0.733653 1.470835 8 1 0 0.001161 -1.064330 1.806019 9 1 0 1.691460 -1.111923 2.223829 10 6 0 1.084652 0.820536 1.413362 11 1 0 0.167959 1.297151 1.771504 12 1 0 1.878226 1.156352 2.093955 13 1 0 1.365979 2.408315 -0.114644 14 1 0 1.199034 -2.470170 0.104512 15 8 0 -2.037631 0.048995 0.405642 16 6 0 -0.392768 0.681942 -1.119372 17 6 0 -0.429422 -0.715379 -1.098400 18 1 0 -0.100562 1.302018 -1.954621 19 1 0 -0.152123 -1.376854 -1.906163 20 6 0 -1.448562 1.165203 -0.201806 21 8 0 -1.797635 2.284025 0.065999 22 6 0 -1.523894 -1.112307 -0.185797 23 8 0 -1.959662 -2.199770 0.084214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967739 0.8573504 0.6600054 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1456880400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002368 -0.002277 -0.004142 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679250807 A.U. after 14 cycles NFock= 14 Conv=0.98D-09 -V/T= 2.0092 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 -0.000236279 0.000691818 0.000119949 2 6 -0.000335550 0.000884664 0.000338759 3 6 0.000382939 -0.000950857 0.000517313 4 6 0.000853565 -0.000241632 -0.000688875 5 1 -0.000178533 -0.000231829 0.000068759 6 1 -0.000022021 -0.000157674 0.000295429 7 6 0.000161880 -0.000113470 -0.000042223 8 1 0.000088431 -0.000089039 -0.000198694 9 1 -0.000150582 -0.000001258 0.000012788 10 6 -0.000298333 -0.000159011 -0.000129900 11 1 0.000087669 -0.000128417 0.000174986 12 1 0.000207912 0.000302915 -0.000014189 13 1 -0.000179401 -0.000049870 -0.000302779 14 1 0.000061732 0.000110596 0.000116558 15 8 -0.000077861 0.000296327 -0.000090969 16 6 -0.001612521 0.001297949 0.000314489 17 6 0.000724673 -0.000801302 -0.000486892 18 1 0.000116459 -0.000237136 -0.000000149 19 1 -0.000050323 0.000154536 0.000051544 20 6 0.000591161 -0.000687289 -0.000426882 21 8 0.000067090 -0.000245381 0.000309401 22 6 0.000196797 0.000156074 0.000419086 23 8 -0.000398903 0.000199286 -0.000357510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612521 RMS 0.000428288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855379 RMS 0.000163255 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 25 26 29 30 31 32 33 34 35 36 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02740 0.00087 0.00226 0.00421 0.00792 Eigenvalues --- 0.01236 0.01321 0.01449 0.01658 0.02340 Eigenvalues --- 0.02546 0.02588 0.02867 0.03140 0.03420 Eigenvalues --- 0.03587 0.03884 0.04037 0.04101 0.04337 Eigenvalues --- 0.04408 0.04699 0.04840 0.04995 0.06120 Eigenvalues --- 0.06393 0.06875 0.07097 0.07832 0.08730 Eigenvalues --- 0.10192 0.10530 0.11325 0.11423 0.11923 Eigenvalues --- 0.13926 0.14783 0.17441 0.18101 0.19858 Eigenvalues --- 0.20722 0.21653 0.24122 0.24741 0.25089 Eigenvalues --- 0.26102 0.27201 0.28063 0.28428 0.28975 Eigenvalues --- 0.29035 0.29325 0.29413 0.29525 0.29572 Eigenvalues --- 0.29748 0.29765 0.29913 0.34660 0.37229 Eigenvalues --- 0.38469 0.75133 0.76090 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D4 1 0.58224 0.56581 -0.17019 0.14768 0.13287 D79 D73 D30 R19 D1 1 0.13250 0.13202 -0.12461 -0.12397 0.12189 RFO step: Lambda0=1.083077806D-05 Lambda=-2.59070470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03849450 RMS(Int)= 0.00071001 Iteration 2 RMS(Cart)= 0.00088857 RMS(Int)= 0.00019429 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 -0.00013 0.00000 -0.00427 -0.00413 2.62762 R2 2.65272 -0.00086 0.00000 -0.00261 -0.00228 2.65044 R3 2.05468 0.00029 0.00000 0.00190 0.00190 2.05658 R4 2.86246 -0.00007 0.00000 -0.00018 -0.00022 2.86224 R5 2.05517 -0.00006 0.00000 -0.00009 -0.00009 2.05508 R6 4.32841 -0.00039 0.00000 -0.03978 -0.03976 4.28865 R7 2.63235 -0.00048 0.00000 -0.00972 -0.00955 2.62280 R8 2.86276 -0.00008 0.00000 -0.00324 -0.00345 2.85931 R9 2.05488 -0.00004 0.00000 0.00019 0.00019 2.05507 R10 4.30713 -0.00026 0.00000 0.07425 0.07423 4.38136 R11 2.05496 0.00013 0.00000 0.00079 0.00079 2.05575 R12 2.06596 0.00007 0.00000 0.00032 0.00032 2.06629 R13 2.07455 0.00002 0.00000 0.00019 0.00019 2.07475 R14 2.94469 -0.00026 0.00000 -0.00009 -0.00042 2.94427 R15 2.06643 -0.00003 0.00000 -0.00007 -0.00007 2.06635 R16 2.07503 -0.00005 0.00000 -0.00040 -0.00040 2.07463 R17 2.64691 -0.00035 0.00000 -0.00054 -0.00053 2.64638 R18 2.64720 -0.00007 0.00000 -0.00519 -0.00526 2.64194 R19 2.64176 0.00030 0.00000 -0.00001 0.00003 2.64179 R20 2.04188 -0.00017 0.00000 -0.00226 -0.00226 2.03962 R21 2.79665 0.00011 0.00000 -0.00205 -0.00198 2.79467 R22 2.04136 -0.00007 0.00000 0.00013 0.00013 2.04150 R23 2.79543 -0.00011 0.00000 0.00255 0.00250 2.79793 R24 2.27187 -0.00028 0.00000 -0.00002 -0.00002 2.27185 R25 2.27190 -0.00040 0.00000 -0.00053 -0.00053 2.27137 A1 2.07136 -0.00016 0.00000 -0.00543 -0.00572 2.06565 A2 2.09550 0.00009 0.00000 0.00397 0.00411 2.09961 A3 2.08766 0.00008 0.00000 0.00207 0.00222 2.08987 A4 2.08547 0.00015 0.00000 -0.00408 -0.00444 2.08104 A5 2.08717 -0.00001 0.00000 -0.00093 -0.00072 2.08645 A6 1.65084 -0.00001 0.00000 0.01285 0.01272 1.66356 A7 2.02640 -0.00016 0.00000 -0.00134 -0.00133 2.02507 A8 1.72548 0.00021 0.00000 0.01436 0.01438 1.73986 A9 1.72171 -0.00015 0.00000 -0.01274 -0.01258 1.70913 A10 2.07513 0.00004 0.00000 0.01490 0.01458 2.08971 A11 2.08952 0.00003 0.00000 -0.00162 -0.00161 2.08791 A12 1.66153 -0.00005 0.00000 -0.01525 -0.01532 1.64621 A13 2.02909 -0.00013 0.00000 -0.00169 -0.00175 2.02734 A14 1.73471 0.00023 0.00000 -0.01106 -0.01103 1.72368 A15 1.71365 -0.00006 0.00000 0.00048 0.00061 1.71425 A16 2.06765 0.00020 0.00000 0.00413 0.00387 2.07152 A17 2.09090 -0.00029 0.00000 -0.00293 -0.00281 2.08810 A18 2.09852 0.00008 0.00000 -0.00252 -0.00240 2.09612 A19 1.93300 0.00007 0.00000 0.00145 0.00179 1.93479 A20 1.86054 0.00006 0.00000 -0.00433 -0.00418 1.85636 A21 1.97026 -0.00019 0.00000 -0.00214 -0.00291 1.96735 A22 1.83790 -0.00005 0.00000 0.00323 0.00311 1.84101 A23 1.94879 0.00010 0.00000 0.00193 0.00204 1.95083 A24 1.90619 0.00002 0.00000 -0.00010 0.00023 1.90643 A25 1.96925 -0.00008 0.00000 0.00011 -0.00082 1.96843 A26 1.93451 0.00005 0.00000 -0.00161 -0.00135 1.93316 A27 1.85480 0.00002 0.00000 0.00362 0.00395 1.85875 A28 1.95040 -0.00001 0.00000 0.00015 0.00040 1.95080 A29 1.90400 0.00008 0.00000 0.00334 0.00365 1.90764 A30 1.84372 -0.00005 0.00000 -0.00571 -0.00585 1.83787 A31 1.90001 -0.00015 0.00000 -0.00061 -0.00064 1.89937 A32 1.87590 -0.00020 0.00000 -0.02608 -0.02664 1.84926 A33 1.57929 0.00019 0.00000 0.00835 0.00861 1.58790 A34 1.74236 0.00018 0.00000 -0.01538 -0.01532 1.72704 A35 2.20470 0.00003 0.00000 0.00557 0.00537 2.21007 A36 1.87380 -0.00035 0.00000 -0.00290 -0.00314 1.87066 A37 2.07694 0.00025 0.00000 0.01467 0.01456 2.09150 A38 1.85954 -0.00007 0.00000 0.02195 0.02157 1.88111 A39 1.59927 -0.00001 0.00000 -0.00751 -0.00720 1.59207 A40 1.73054 0.00005 0.00000 0.00179 0.00177 1.73231 A41 2.20696 -0.00010 0.00000 -0.00700 -0.00717 2.19979 A42 1.87220 0.00003 0.00000 0.00082 0.00099 1.87319 A43 2.07937 0.00010 0.00000 -0.00203 -0.00215 2.07722 A44 1.88461 0.00034 0.00000 0.00372 0.00381 1.88842 A45 2.12105 -0.00015 0.00000 -0.00332 -0.00337 2.11768 A46 2.27726 -0.00019 0.00000 -0.00035 -0.00039 2.27687 A47 1.88532 0.00013 0.00000 0.00103 0.00091 1.88623 A48 2.12012 -0.00005 0.00000 0.00170 0.00172 2.12184 A49 2.27764 -0.00009 0.00000 -0.00293 -0.00291 2.27474 D1 -0.61936 -0.00006 0.00000 -0.01429 -0.01418 -0.63354 D2 2.96783 0.00002 0.00000 0.00193 0.00202 2.96985 D3 1.17626 0.00020 0.00000 0.00931 0.00926 1.18552 D4 2.77807 -0.00014 0.00000 -0.01724 -0.01717 2.76090 D5 0.08208 -0.00006 0.00000 -0.00102 -0.00097 0.08111 D6 -1.70950 0.00012 0.00000 0.00636 0.00627 -1.70323 D7 0.01276 -0.00007 0.00000 -0.00488 -0.00493 0.00783 D8 -2.88599 -0.00004 0.00000 0.00148 0.00144 -2.88455 D9 2.89968 0.00001 0.00000 -0.00165 -0.00166 2.89802 D10 0.00093 0.00004 0.00000 0.00471 0.00471 0.00565 D11 2.75061 0.00011 0.00000 0.06112 0.06103 2.81164 D12 -1.54207 0.00012 0.00000 0.06327 0.06328 -1.47879 D13 0.55079 0.00007 0.00000 0.05904 0.05914 0.60993 D14 -0.82153 0.00006 0.00000 0.04558 0.04557 -0.77597 D15 1.16897 0.00008 0.00000 0.04773 0.04782 1.21679 D16 -3.02136 0.00003 0.00000 0.04350 0.04368 -2.97767 D17 0.99766 -0.00004 0.00000 0.03838 0.03854 1.03620 D18 2.98816 -0.00003 0.00000 0.04053 0.04080 3.02896 D19 -1.20216 -0.00008 0.00000 0.03630 0.03666 -1.16551 D20 -1.04678 0.00006 0.00000 0.03823 0.03861 -1.00817 D21 1.20362 -0.00007 0.00000 0.03371 0.03389 1.23750 D22 -2.98748 0.00004 0.00000 0.03034 0.03046 -2.95702 D23 1.06189 0.00026 0.00000 0.03966 0.03996 1.10185 D24 -2.97090 0.00012 0.00000 0.03514 0.03524 -2.93566 D25 -0.87881 0.00023 0.00000 0.03177 0.03181 -0.84700 D26 3.12669 0.00010 0.00000 0.03865 0.03890 -3.11760 D27 -0.90610 -0.00003 0.00000 0.03412 0.03417 -0.87193 D28 1.18599 0.00008 0.00000 0.03075 0.03075 1.21674 D29 0.62792 0.00009 0.00000 -0.01861 -0.01879 0.60913 D30 -2.75760 0.00000 0.00000 -0.02505 -0.02525 -2.78285 D31 -2.97160 -0.00006 0.00000 0.00890 0.00889 -2.96272 D32 -0.07395 -0.00015 0.00000 0.00246 0.00243 -0.07151 D33 -1.18253 -0.00016 0.00000 -0.00013 0.00005 -1.18248 D34 1.71512 -0.00025 0.00000 -0.00657 -0.00640 1.70872 D35 -0.62998 0.00002 0.00000 0.06394 0.06400 -0.56598 D36 -2.83238 0.00005 0.00000 0.06493 0.06519 -2.76719 D37 1.45584 0.00008 0.00000 0.07046 0.07058 1.52642 D38 2.95403 0.00013 0.00000 0.03754 0.03740 2.99143 D39 0.75163 0.00016 0.00000 0.03854 0.03859 0.79022 D40 -1.24334 0.00019 0.00000 0.04406 0.04398 -1.19935 D41 1.13829 0.00011 0.00000 0.04357 0.04324 1.18152 D42 -1.06411 0.00014 0.00000 0.04456 0.04443 -1.01968 D43 -3.05908 0.00017 0.00000 0.05009 0.04982 -3.00926 D44 0.98121 0.00013 0.00000 0.04402 0.04364 1.02485 D45 -1.26302 0.00007 0.00000 0.04141 0.04131 -1.22171 D46 2.93323 -0.00025 0.00000 0.02640 0.02645 2.95968 D47 -1.12113 0.00005 0.00000 0.03460 0.03434 -1.08679 D48 2.91783 -0.00001 0.00000 0.03200 0.03201 2.94983 D49 0.83090 -0.00033 0.00000 0.01698 0.01714 0.84804 D50 3.09421 0.00014 0.00000 0.03904 0.03877 3.13297 D51 0.84998 0.00008 0.00000 0.03644 0.03644 0.88642 D52 -1.23695 -0.00024 0.00000 0.02142 0.02157 -1.21538 D53 0.05295 -0.00005 0.00000 -0.07834 -0.07821 -0.02526 D54 2.24681 -0.00005 0.00000 -0.08029 -0.08036 2.16644 D55 -2.00421 -0.00007 0.00000 -0.08513 -0.08505 -2.08926 D56 -2.13838 -0.00007 0.00000 -0.08016 -0.07995 -2.21832 D57 0.05548 -0.00007 0.00000 -0.08210 -0.08210 -0.02662 D58 2.08766 -0.00009 0.00000 -0.08695 -0.08679 2.00087 D59 2.11936 -0.00008 0.00000 -0.08517 -0.08509 2.03427 D60 -1.96997 -0.00008 0.00000 -0.08711 -0.08724 -2.05721 D61 0.06220 -0.00010 0.00000 -0.09196 -0.09193 -0.02973 D62 -0.11715 -0.00004 0.00000 0.01133 0.01142 -0.10573 D63 3.04655 -0.00006 0.00000 0.00904 0.00919 3.05574 D64 0.12767 -0.00002 0.00000 -0.01576 -0.01583 0.11184 D65 -3.02788 -0.00016 0.00000 -0.02864 -0.02877 -3.05664 D66 0.03763 -0.00015 0.00000 -0.04754 -0.04731 -0.00968 D67 -1.79238 -0.00002 0.00000 -0.05245 -0.05209 -1.84446 D68 1.87779 -0.00011 0.00000 -0.03634 -0.03605 1.84173 D69 1.85344 -0.00005 0.00000 -0.05532 -0.05542 1.79802 D70 0.02343 0.00008 0.00000 -0.06023 -0.06019 -0.03677 D71 -2.58959 -0.00002 0.00000 -0.04412 -0.04416 -2.63376 D72 -1.82320 -0.00011 0.00000 -0.01798 -0.01801 -1.84122 D73 2.62997 0.00001 0.00000 -0.02289 -0.02279 2.60718 D74 0.01695 -0.00008 0.00000 -0.00678 -0.00676 0.01019 D75 -1.89338 0.00034 0.00000 0.03309 0.03334 -1.86004 D76 1.22344 0.00036 0.00000 0.03561 0.03580 1.25924 D77 0.06029 0.00008 0.00000 -0.00259 -0.00265 0.05764 D78 -3.10608 0.00010 0.00000 -0.00007 -0.00019 -3.10627 D79 2.71291 -0.00004 0.00000 0.02878 0.02892 2.74183 D80 -0.45345 -0.00001 0.00000 0.03131 0.03137 -0.42208 D81 1.84200 0.00001 0.00000 0.03859 0.03833 1.88032 D82 -1.28394 0.00016 0.00000 0.05298 0.05273 -1.23121 D83 -0.08864 0.00006 0.00000 0.01380 0.01386 -0.07478 D84 3.06861 0.00021 0.00000 0.02820 0.02826 3.09687 D85 -2.74724 0.00004 0.00000 0.03039 0.03045 -2.71679 D86 0.41000 0.00020 0.00000 0.04478 0.04485 0.45486 Item Value Threshold Converged? Maximum Force 0.000855 0.000015 NO RMS Force 0.000163 0.000010 NO Maximum Displacement 0.191465 0.000060 NO RMS Displacement 0.038529 0.000040 NO Predicted change in Energy=-1.472247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861166 1.183369 0.615031 2 6 0 0.458755 0.981590 0.227064 3 6 0 -0.533061 3.523997 0.195134 4 6 0 -1.366610 2.491618 0.602237 5 1 0 -1.405979 0.399192 1.137170 6 1 0 -2.297582 2.713756 1.119318 7 6 0 1.037829 1.822766 -0.891511 8 1 0 2.130822 1.803226 -0.867471 9 1 0 0.756393 1.326216 -1.829399 10 6 0 0.485796 3.279721 -0.896507 11 1 0 1.290479 4.018508 -0.848057 12 1 0 -0.025848 3.470623 -1.848898 13 1 0 -0.846891 4.555673 0.335881 14 1 0 0.920071 0.008812 0.380526 15 8 0 3.055381 3.443273 1.222106 16 6 0 0.869970 3.350682 2.032789 17 6 0 1.368000 2.044558 2.014184 18 1 0 0.098441 3.736472 2.681515 19 1 0 1.070328 1.241402 2.672522 20 6 0 1.959311 4.240138 1.575323 21 8 0 1.994835 5.436725 1.464718 22 6 0 2.774939 2.115584 1.558491 23 8 0 3.596789 1.247528 1.433013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390477 0.000000 3 C 2.400522 2.729204 0.000000 4 C 1.402552 2.398519 1.387927 0.000000 5 H 1.088294 2.155159 3.378435 2.160081 0.000000 6 H 2.158629 3.375487 2.150382 1.087855 2.480420 7 C 2.506926 1.514633 2.557867 2.908603 3.480561 8 H 3.396179 2.160764 3.344616 3.855639 4.301030 9 H 2.934645 2.106276 3.254484 3.431932 3.786259 10 C 2.914403 2.558231 1.513083 2.509730 4.001512 11 H 3.848145 3.327239 2.158260 3.390408 4.930665 12 H 3.464135 3.277154 2.106698 2.960431 4.500561 13 H 3.383868 3.806654 1.087499 2.145082 4.269775 14 H 2.146482 1.087502 3.808213 3.382660 2.476977 15 O 4.562351 3.713819 3.733378 4.565511 5.401608 16 C 3.115143 3.007047 2.318516 2.790477 3.833193 17 C 2.769198 2.269454 3.018562 3.109911 3.342355 18 H 3.421920 3.707226 2.574108 2.831860 3.973124 19 H 2.822642 2.534125 3.730758 3.433335 3.032939 20 C 4.268617 3.832441 2.937635 3.881490 5.125428 21 O 5.193241 4.872325 3.414767 4.551576 6.086835 22 C 3.870453 2.902300 3.845158 4.267113 4.539117 23 O 4.532834 3.372283 4.875482 5.183944 5.082803 6 7 8 9 10 6 H 0.000000 7 C 3.995280 0.000000 8 H 4.938336 1.093432 0.000000 9 H 4.466202 1.097909 1.744104 0.000000 10 C 3.482967 1.558039 2.210654 2.181672 0.000000 11 H 4.295012 2.210657 2.369394 2.914913 1.093466 12 H 3.813650 2.182529 2.897350 2.282710 1.097848 13 H 2.472031 3.539412 4.229751 4.205752 2.218758 14 H 4.268000 2.218642 2.498667 2.578005 3.538114 15 O 5.403423 3.341247 2.812631 4.367947 3.334372 16 C 3.357602 3.303670 3.520778 4.362094 2.955233 17 C 3.832114 2.932791 2.990665 3.957678 3.282687 18 H 3.037653 4.160677 4.523639 5.156605 3.627796 19 H 3.990375 3.611284 3.737894 4.513651 4.151432 20 C 4.545208 3.574645 3.454736 4.640053 3.033742 21 O 5.094969 4.419092 4.319712 5.411214 3.536276 22 C 5.126515 3.017582 2.529377 4.021869 3.552802 23 O 6.082092 3.504652 2.783898 4.326358 4.385744 11 12 13 14 15 11 H 0.000000 12 H 1.742003 0.000000 13 H 2.501720 2.573849 0.000000 14 H 4.210021 4.224834 4.878328 0.000000 15 O 2.780531 4.350377 4.153379 4.130778 0.000000 16 C 2.986988 3.985520 2.697983 3.728348 2.332767 17 C 3.477774 4.347398 3.745416 2.648347 2.330461 18 H 3.736091 4.539907 2.658335 4.457025 3.310489 19 H 4.489462 5.158902 4.485534 2.606742 3.300361 20 C 2.523733 4.032158 3.083917 4.517929 1.400403 21 O 2.802925 4.350721 3.182127 5.638513 2.271007 22 C 3.408257 4.614199 4.535026 3.044113 1.398056 23 O 4.266225 5.369971 5.647461 3.131608 2.271321 16 17 18 19 20 16 C 0.000000 17 C 1.397976 0.000000 18 H 1.079322 2.218035 0.000000 19 H 2.213247 1.080314 2.677689 0.000000 20 C 1.478875 2.315776 2.222650 3.314597 0.000000 21 O 2.437131 3.493083 2.822724 4.462538 1.202213 22 C 2.319339 1.480601 3.324470 2.216068 2.275800 23 O 3.495502 2.437318 4.471246 2.814148 3.414279 21 22 23 21 O 0.000000 22 C 3.412819 0.000000 23 O 4.485157 1.201958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332027 -0.686616 -0.707969 2 6 0 1.404024 -1.357127 0.081114 3 6 0 1.415849 1.371768 0.120390 4 6 0 2.332505 0.715813 -0.689429 5 1 0 2.872501 -1.216387 -1.490026 6 1 0 2.869288 1.263857 -1.460752 7 6 0 1.037288 -0.788728 1.436304 8 1 0 0.090221 -1.205446 1.789861 9 1 0 1.797971 -1.151506 2.139979 10 6 0 1.024979 0.769182 1.452129 11 1 0 0.062276 1.163783 1.788523 12 1 0 1.758228 1.130413 2.185021 13 1 0 1.286680 2.447296 0.024428 14 1 0 1.276069 -2.430639 -0.036612 15 8 0 -2.041694 -0.008707 0.399304 16 6 0 -0.424119 0.704726 -1.122625 17 6 0 -0.407189 -0.693123 -1.114306 18 1 0 -0.129456 1.347433 -1.938122 19 1 0 -0.124747 -1.330251 -1.939758 20 6 0 -1.494870 1.134153 -0.197338 21 8 0 -1.887803 2.235006 0.083806 22 6 0 -1.477122 -1.141576 -0.194352 23 8 0 -1.847913 -2.249973 0.086133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962203 0.8589069 0.6617657 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4850366640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.015355 0.000080 -0.017050 Ang= -2.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679265978 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -V/T= 2.0092 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 -0.000601289 -0.000742536 0.000364320 2 6 0.001145626 -0.001588703 -0.000461804 3 6 0.000482770 0.002119545 -0.000123100 4 6 -0.001947385 -0.000199028 0.000529495 5 1 0.000356298 0.000396619 0.000045842 6 1 -0.000018439 -0.000035282 -0.000121911 7 6 -0.000235766 0.000304761 -0.000079884 8 1 -0.000041922 0.000093629 0.000098850 9 1 0.000072332 -0.000001707 0.000032568 10 6 0.000367807 0.000028504 -0.000024939 11 1 0.000025763 0.000046462 0.000015619 12 1 -0.000078357 -0.000111463 -0.000111227 13 1 0.000021256 0.000013185 -0.000102998 14 1 -0.000030022 -0.000106473 -0.000284143 15 8 -0.000130611 -0.000293131 -0.000395313 16 6 0.002008645 -0.001341868 -0.001810672 17 6 -0.000415621 0.000032375 0.001835292 18 1 -0.000197411 0.000433389 0.000067756 19 1 -0.000040293 -0.000241163 -0.000197978 20 6 -0.001019924 0.000949108 0.000590394 21 8 0.000088122 0.000359959 0.000162411 22 6 -0.000256780 0.000116750 -0.000459389 23 8 0.000445200 -0.000232932 0.000430812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119545 RMS 0.000671738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757405 RMS 0.000277207 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 30 31 32 33 34 35 36 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02980 0.00157 0.00349 0.00411 0.01079 Eigenvalues --- 0.01269 0.01324 0.01519 0.01616 0.02322 Eigenvalues --- 0.02565 0.02624 0.02867 0.03137 0.03453 Eigenvalues --- 0.03578 0.03903 0.04037 0.04081 0.04339 Eigenvalues --- 0.04477 0.04718 0.04888 0.05007 0.06131 Eigenvalues --- 0.06392 0.06877 0.07099 0.07826 0.08746 Eigenvalues --- 0.10187 0.10572 0.11352 0.11466 0.11929 Eigenvalues --- 0.13807 0.14755 0.17516 0.18092 0.19877 Eigenvalues --- 0.20729 0.21671 0.24135 0.24747 0.25088 Eigenvalues --- 0.26123 0.27218 0.28062 0.28430 0.28975 Eigenvalues --- 0.29033 0.29326 0.29415 0.29525 0.29582 Eigenvalues --- 0.29758 0.29781 0.29913 0.34641 0.37334 Eigenvalues --- 0.38695 0.75134 0.76100 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 D73 1 0.58125 0.56947 -0.17054 0.14625 0.13818 D79 D4 R19 D30 D1 1 0.13115 0.12979 -0.11873 -0.11823 0.11821 RFO step: Lambda0=9.771486641D-06 Lambda=-1.52080993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00958060 RMS(Int)= 0.00007947 Iteration 2 RMS(Cart)= 0.00008832 RMS(Int)= 0.00003625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62762 0.00106 0.00000 0.00337 0.00338 2.63100 R2 2.65044 0.00109 0.00000 0.00049 0.00053 2.65097 R3 2.05658 -0.00044 0.00000 -0.00117 -0.00117 2.05541 R4 2.86224 0.00037 0.00000 0.00010 0.00009 2.86233 R5 2.05508 0.00004 0.00000 -0.00011 -0.00011 2.05497 R6 4.28865 0.00054 0.00000 0.03187 0.03190 4.32054 R7 2.62280 0.00176 0.00000 0.00857 0.00859 2.63139 R8 2.85931 0.00035 0.00000 0.00263 0.00259 2.86191 R9 2.05507 -0.00001 0.00000 -0.00010 -0.00010 2.05497 R10 4.38136 0.00011 0.00000 -0.05422 -0.05423 4.32713 R11 2.05575 -0.00005 0.00000 -0.00015 -0.00015 2.05559 R12 2.06629 -0.00004 0.00000 0.00013 0.00013 2.06641 R13 2.07475 -0.00005 0.00000 0.00000 0.00000 2.07475 R14 2.94427 0.00041 0.00000 0.00022 0.00016 2.94443 R15 2.06635 0.00005 0.00000 -0.00005 -0.00005 2.06630 R16 2.07463 0.00011 0.00000 0.00017 0.00017 2.07480 R17 2.64638 0.00035 0.00000 -0.00024 -0.00026 2.64612 R18 2.64194 0.00022 0.00000 0.00388 0.00385 2.64579 R19 2.64179 0.00022 0.00000 0.00067 0.00072 2.64251 R20 2.03962 0.00034 0.00000 0.00169 0.00169 2.04131 R21 2.79467 -0.00035 0.00000 0.00029 0.00030 2.79497 R22 2.04150 0.00007 0.00000 -0.00034 -0.00034 2.04116 R23 2.79793 0.00011 0.00000 -0.00151 -0.00150 2.79643 R24 2.27185 0.00035 0.00000 -0.00009 -0.00009 2.27176 R25 2.27137 0.00043 0.00000 0.00034 0.00034 2.27171 A1 2.06565 0.00019 0.00000 0.00339 0.00336 2.06900 A2 2.09961 -0.00013 0.00000 -0.00206 -0.00205 2.09757 A3 2.08987 -0.00007 0.00000 -0.00156 -0.00154 2.08833 A4 2.08104 -0.00021 0.00000 0.00057 0.00051 2.08154 A5 2.08645 0.00008 0.00000 0.00216 0.00219 2.08865 A6 1.66356 0.00001 0.00000 -0.00741 -0.00744 1.65612 A7 2.02507 0.00017 0.00000 0.00083 0.00081 2.02589 A8 1.73986 -0.00030 0.00000 -0.00700 -0.00697 1.73288 A9 1.70913 0.00021 0.00000 0.00662 0.00663 1.71576 A10 2.08971 -0.00006 0.00000 -0.00626 -0.00632 2.08339 A11 2.08791 -0.00006 0.00000 -0.00010 -0.00015 2.08776 A12 1.64621 0.00008 0.00000 0.00949 0.00948 1.65569 A13 2.02734 0.00014 0.00000 -0.00102 -0.00108 2.02626 A14 1.72368 -0.00038 0.00000 0.00502 0.00505 1.72873 A15 1.71425 0.00023 0.00000 0.00303 0.00304 1.71730 A16 2.07152 -0.00035 0.00000 -0.00243 -0.00246 2.06906 A17 2.08810 0.00015 0.00000 0.00080 0.00081 2.08891 A18 2.09612 0.00019 0.00000 0.00108 0.00109 2.09721 A19 1.93479 -0.00015 0.00000 -0.00118 -0.00116 1.93362 A20 1.85636 -0.00009 0.00000 0.00038 0.00038 1.85673 A21 1.96735 0.00039 0.00000 0.00250 0.00247 1.96982 A22 1.84101 0.00008 0.00000 -0.00073 -0.00073 1.84027 A23 1.95083 -0.00018 0.00000 -0.00101 -0.00102 1.94981 A24 1.90643 -0.00006 0.00000 -0.00009 -0.00006 1.90636 A25 1.96843 0.00013 0.00000 0.00044 0.00038 1.96881 A26 1.93316 -0.00005 0.00000 -0.00002 -0.00001 1.93315 A27 1.85875 -0.00002 0.00000 0.00000 0.00003 1.85878 A28 1.95080 -0.00005 0.00000 -0.00102 -0.00101 1.94979 A29 1.90764 -0.00007 0.00000 -0.00100 -0.00098 1.90666 A30 1.83787 0.00005 0.00000 0.00172 0.00171 1.83958 A31 1.89937 0.00023 0.00000 0.00000 -0.00005 1.89932 A32 1.84926 0.00045 0.00000 0.01776 0.01771 1.86697 A33 1.58790 -0.00025 0.00000 -0.00040 -0.00034 1.58756 A34 1.72704 -0.00018 0.00000 0.00738 0.00732 1.73436 A35 2.21007 -0.00009 0.00000 -0.00421 -0.00437 2.20570 A36 1.87066 0.00055 0.00000 0.00266 0.00253 1.87319 A37 2.09150 -0.00050 0.00000 -0.01084 -0.01090 2.08059 A38 1.88111 -0.00005 0.00000 -0.01433 -0.01431 1.86680 A39 1.59207 -0.00001 0.00000 -0.00172 -0.00167 1.59039 A40 1.73231 0.00001 0.00000 0.00030 0.00024 1.73255 A41 2.19979 0.00028 0.00000 0.00588 0.00576 2.20554 A42 1.87319 -0.00030 0.00000 -0.00158 -0.00157 1.87162 A43 2.07722 0.00005 0.00000 0.00457 0.00452 2.08174 A44 1.88842 -0.00043 0.00000 -0.00272 -0.00271 1.88571 A45 2.11768 0.00021 0.00000 0.00261 0.00261 2.12029 A46 2.27687 0.00022 0.00000 0.00011 0.00011 2.27698 A47 1.88623 -0.00007 0.00000 -0.00004 -0.00006 1.88616 A48 2.12184 0.00004 0.00000 -0.00142 -0.00142 2.12042 A49 2.27474 0.00003 0.00000 0.00167 0.00167 2.27640 D1 -0.63354 0.00025 0.00000 0.00995 0.00995 -0.62358 D2 2.96985 0.00013 0.00000 0.00120 0.00122 2.97107 D3 1.18552 -0.00014 0.00000 -0.00256 -0.00254 1.18298 D4 2.76090 0.00029 0.00000 0.01119 0.01119 2.77209 D5 0.08111 0.00017 0.00000 0.00245 0.00245 0.08356 D6 -1.70323 -0.00010 0.00000 -0.00131 -0.00130 -1.70453 D7 0.00783 -0.00006 0.00000 -0.00853 -0.00854 -0.00071 D8 -2.88455 -0.00001 0.00000 -0.00619 -0.00619 -2.89074 D9 2.89802 -0.00011 0.00000 -0.00985 -0.00985 2.88818 D10 0.00565 -0.00005 0.00000 -0.00750 -0.00750 -0.00186 D11 2.81164 -0.00013 0.00000 -0.01662 -0.01662 2.79502 D12 -1.47879 -0.00016 0.00000 -0.01785 -0.01784 -1.49664 D13 0.60993 -0.00007 0.00000 -0.01628 -0.01625 0.59368 D14 -0.77597 -0.00004 0.00000 -0.00783 -0.00783 -0.78380 D15 1.21679 -0.00007 0.00000 -0.00906 -0.00906 1.20773 D16 -2.97767 0.00003 0.00000 -0.00749 -0.00746 -2.98514 D17 1.03620 0.00010 0.00000 -0.00378 -0.00376 1.03244 D18 3.02896 0.00007 0.00000 -0.00501 -0.00499 3.02397 D19 -1.16551 0.00016 0.00000 -0.00344 -0.00340 -1.16890 D20 -1.00817 -0.00017 0.00000 -0.00878 -0.00872 -1.01689 D21 1.23750 0.00012 0.00000 -0.00718 -0.00714 1.23036 D22 -2.95702 0.00017 0.00000 -0.00283 -0.00284 -2.95986 D23 1.10185 -0.00045 0.00000 -0.01154 -0.01146 1.09039 D24 -2.93566 -0.00016 0.00000 -0.00995 -0.00988 -2.94555 D25 -0.84700 -0.00011 0.00000 -0.00560 -0.00558 -0.85258 D26 -3.11760 -0.00029 0.00000 -0.01065 -0.01060 -3.12820 D27 -0.87193 0.00000 0.00000 -0.00905 -0.00902 -0.88095 D28 1.21674 0.00005 0.00000 -0.00470 -0.00472 1.21202 D29 0.60913 -0.00007 0.00000 0.01326 0.01324 0.62237 D30 -2.78285 -0.00013 0.00000 0.01087 0.01084 -2.77201 D31 -2.96272 0.00002 0.00000 -0.00622 -0.00622 -2.96893 D32 -0.07151 -0.00004 0.00000 -0.00862 -0.00862 -0.08013 D33 -1.18248 0.00033 0.00000 0.00297 0.00299 -1.17949 D34 1.70872 0.00027 0.00000 0.00057 0.00059 1.70931 D35 -0.56598 0.00002 0.00000 -0.01973 -0.01972 -0.58570 D36 -2.76719 0.00003 0.00000 -0.01870 -0.01866 -2.78584 D37 1.52642 0.00000 0.00000 -0.02071 -0.02068 1.50574 D38 2.99143 -0.00002 0.00000 -0.00118 -0.00121 2.99022 D39 0.79022 -0.00001 0.00000 -0.00015 -0.00015 0.79007 D40 -1.19935 -0.00004 0.00000 -0.00216 -0.00217 -1.20153 D41 1.18152 -0.00012 0.00000 -0.00710 -0.00715 1.17437 D42 -1.01968 -0.00012 0.00000 -0.00607 -0.00609 -1.02577 D43 -3.00926 -0.00014 0.00000 -0.00808 -0.00811 -3.01737 D44 1.02485 -0.00014 0.00000 -0.01128 -0.01136 1.01349 D45 -1.22171 -0.00006 0.00000 -0.01109 -0.01111 -1.23282 D46 2.95968 0.00052 0.00000 -0.00080 -0.00076 2.95893 D47 -1.08679 -0.00003 0.00000 -0.00789 -0.00798 -1.09477 D48 2.94983 0.00005 0.00000 -0.00770 -0.00773 2.94210 D49 0.84804 0.00063 0.00000 0.00260 0.00262 0.85066 D50 3.13297 -0.00014 0.00000 -0.00884 -0.00890 3.12408 D51 0.88642 -0.00006 0.00000 -0.00864 -0.00865 0.87777 D52 -1.21538 0.00052 0.00000 0.00165 0.00170 -1.21367 D53 -0.02526 -0.00004 0.00000 0.01991 0.01993 -0.00533 D54 2.16644 -0.00005 0.00000 0.01941 0.01941 2.18585 D55 -2.08926 -0.00006 0.00000 0.02030 0.02030 -2.06895 D56 -2.21832 0.00000 0.00000 0.02033 0.02035 -2.19797 D57 -0.02662 0.00000 0.00000 0.01983 0.01983 -0.00679 D58 2.00087 -0.00002 0.00000 0.02072 0.02073 2.02160 D59 2.03427 0.00005 0.00000 0.02187 0.02189 2.05615 D60 -2.05721 0.00005 0.00000 0.02137 0.02136 -2.03585 D61 -0.02973 0.00004 0.00000 0.02226 0.02226 -0.00747 D62 -0.10573 -0.00019 0.00000 -0.01777 -0.01775 -0.12348 D63 3.05574 -0.00024 0.00000 -0.01788 -0.01786 3.03788 D64 0.11184 0.00012 0.00000 0.01095 0.01096 0.12280 D65 -3.05664 0.00026 0.00000 0.01839 0.01839 -3.03825 D66 -0.00968 0.00017 0.00000 0.01123 0.01127 0.00159 D67 -1.84446 0.00008 0.00000 0.02248 0.02256 -1.82190 D68 1.84173 0.00004 0.00000 0.00492 0.00499 1.84672 D69 1.79802 0.00017 0.00000 0.02351 0.02349 1.82151 D70 -0.03677 0.00007 0.00000 0.03476 0.03478 -0.00199 D71 -2.63376 0.00003 0.00000 0.01721 0.01720 -2.61655 D72 -1.84122 -0.00001 0.00000 -0.00503 -0.00505 -1.84627 D73 2.60718 -0.00011 0.00000 0.00622 0.00623 2.61342 D74 0.01019 -0.00015 0.00000 -0.01134 -0.01134 -0.00115 D75 -1.86004 -0.00036 0.00000 -0.00459 -0.00460 -1.86464 D76 1.25924 -0.00031 0.00000 -0.00442 -0.00444 1.25480 D77 0.05764 0.00021 0.00000 0.01824 0.01824 0.07588 D78 -3.10627 0.00026 0.00000 0.01840 0.01840 -3.08787 D79 2.74183 0.00015 0.00000 -0.00610 -0.00605 2.73578 D80 -0.42208 0.00020 0.00000 -0.00594 -0.00589 -0.42797 D81 1.88032 -0.00011 0.00000 -0.01517 -0.01516 1.86517 D82 -1.23121 -0.00026 0.00000 -0.02342 -0.02341 -1.25462 D83 -0.07478 0.00003 0.00000 0.00081 0.00080 -0.07398 D84 3.09687 -0.00012 0.00000 -0.00744 -0.00746 3.08941 D85 -2.71679 -0.00010 0.00000 -0.01596 -0.01594 -2.73273 D86 0.45486 -0.00026 0.00000 -0.02421 -0.02419 0.43067 Item Value Threshold Converged? Maximum Force 0.001757 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.061535 0.000060 NO RMS Displacement 0.009565 0.000040 NO Predicted change in Energy=-7.264622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862883 1.181040 0.611851 2 6 0 0.456183 0.975013 0.216853 3 6 0 -0.526477 3.525868 0.208607 4 6 0 -1.367367 2.490016 0.607222 5 1 0 -1.406064 0.396846 1.134375 6 1 0 -2.298514 2.710315 1.124603 7 6 0 1.038411 1.826152 -0.892575 8 1 0 2.131332 1.811198 -0.860354 9 1 0 0.767026 1.333715 -1.835580 10 6 0 0.481567 3.281374 -0.894861 11 1 0 1.285043 4.022046 -0.856937 12 1 0 -0.041729 3.467103 -1.842034 13 1 0 -0.840215 4.557435 0.349940 14 1 0 0.915891 0.000412 0.362985 15 8 0 3.054708 3.438440 1.213988 16 6 0 0.868357 3.350086 2.016038 17 6 0 1.368789 2.044346 2.019905 18 1 0 0.102895 3.744768 2.668082 19 1 0 1.063012 1.243181 2.676655 20 6 0 1.960762 4.239128 1.564593 21 8 0 1.998693 5.435898 1.457348 22 6 0 2.776522 2.112954 1.568901 23 8 0 3.605063 1.248097 1.465576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392266 0.000000 3 C 2.402913 2.733596 0.000000 4 C 1.402833 2.402697 1.392472 0.000000 5 H 1.087675 2.155015 3.379570 2.158876 0.000000 6 H 2.159313 3.379887 2.155061 1.087773 2.479657 7 C 2.508862 1.514680 2.559397 2.911679 3.482370 8 H 3.395558 2.160024 3.338671 3.854279 4.300291 9 H 2.944458 2.106602 3.264566 3.443827 3.797457 10 C 2.913612 2.560440 1.514455 2.510191 4.000182 11 H 3.852563 3.335332 2.159440 3.395019 4.934517 12 H 3.452815 3.270694 2.107977 2.951418 4.488529 13 H 3.386613 3.812099 1.087445 2.149024 4.271536 14 H 2.149385 1.087444 3.812230 3.386893 2.478645 15 O 4.561353 3.716864 3.720661 4.563158 5.399640 16 C 3.110256 3.007977 2.289818 2.779018 3.830398 17 C 2.776378 2.286333 3.011268 3.111405 3.346375 18 H 3.425421 3.715491 2.548145 2.825459 3.979672 19 H 2.824243 2.547702 3.718655 3.426936 3.031707 20 C 4.269964 3.838568 2.921266 3.879741 5.126766 21 O 5.196855 4.880334 3.403536 4.553164 6.090052 22 C 3.876813 2.916662 3.841422 4.270692 4.541791 23 O 4.549273 3.398431 4.882401 5.196556 5.093694 6 7 8 9 10 6 H 0.000000 7 C 3.998227 0.000000 8 H 4.936800 1.093498 0.000000 9 H 4.478308 1.097908 1.743670 0.000000 10 C 3.483274 1.558125 2.210053 2.181700 0.000000 11 H 4.299886 2.209988 2.367291 2.907440 1.093438 12 H 3.803517 2.181948 2.903087 2.281550 1.097939 13 H 2.477618 3.540196 4.223354 4.213323 2.219227 14 H 4.272708 2.219182 2.500560 2.575567 3.540555 15 O 5.403252 3.332046 2.793462 4.354677 3.330610 16 C 3.351572 3.288058 3.498130 4.348676 2.937288 17 C 3.833300 2.939268 2.988598 3.966343 3.288352 18 H 3.036311 4.151452 4.505897 5.151429 3.612851 19 H 3.982613 3.616610 3.738233 4.522839 4.153076 20 C 4.546679 3.565229 3.435739 4.628996 3.025595 21 O 5.099560 4.412998 4.304392 5.402619 3.532214 22 C 5.129350 3.026904 2.531522 4.029364 3.564007 23 O 6.091516 3.533090 2.810501 4.354241 4.411588 11 12 13 14 15 11 H 0.000000 12 H 1.743187 0.000000 13 H 2.501982 2.575103 0.000000 14 H 4.218770 4.218660 4.883701 0.000000 15 O 2.785864 4.350634 4.143568 4.137484 0.000000 16 C 2.979789 3.965686 2.674470 3.735661 2.330498 17 C 3.492067 4.350675 3.739532 2.669863 2.331377 18 H 3.728286 4.520969 2.631286 4.471536 3.304758 19 H 4.500852 5.156049 4.474389 2.630436 3.305361 20 C 2.523396 4.026301 3.069556 4.527950 1.400265 21 O 2.804317 4.350334 3.171349 5.649301 2.272495 22 C 3.428386 4.627174 4.532344 3.062518 1.400094 23 O 4.297831 5.400312 5.653040 3.162922 2.272397 16 17 18 19 20 16 C 0.000000 17 C 1.398358 0.000000 18 H 1.080216 2.216767 0.000000 19 H 2.216610 1.080133 2.679521 0.000000 20 C 1.479036 2.318363 2.216698 3.319388 0.000000 21 O 2.437295 3.495122 2.814223 4.465545 1.202164 22 C 2.317654 1.479805 3.319532 2.218049 2.277301 23 O 3.494414 2.437666 4.465934 2.815806 3.414645 21 22 23 21 O 0.000000 22 C 3.414589 0.000000 23 O 4.485328 1.202138 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333192 -0.702723 -0.700154 2 6 0 1.407246 -1.366613 0.100021 3 6 0 1.411252 1.366980 0.100063 4 6 0 2.335596 0.700108 -0.699843 5 1 0 2.869673 -1.241584 -1.477877 6 1 0 2.875234 1.238066 -1.476143 7 6 0 1.033766 -0.777797 1.444664 8 1 0 0.080462 -1.183335 1.794647 9 1 0 1.784855 -1.138026 2.159858 10 6 0 1.031904 0.780327 1.443755 11 1 0 0.075323 1.183937 1.786768 12 1 0 1.776711 1.143506 2.164056 13 1 0 1.286439 2.442126 -0.004900 14 1 0 1.279379 -2.441569 -0.003198 15 8 0 -2.035573 0.000062 0.407059 16 6 0 -0.412616 0.698780 -1.112487 17 6 0 -0.412305 -0.699578 -1.113081 18 1 0 -0.124802 1.339866 -1.932877 19 1 0 -0.125826 -1.339654 -1.934615 20 6 0 -1.486086 1.138618 -0.195018 21 8 0 -1.877616 2.242643 0.075229 22 6 0 -1.485610 -1.138682 -0.193828 23 8 0 -1.876247 -2.242685 0.077679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962517 0.8579592 0.6607574 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2566683649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002829 0.000059 0.002320 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679333461 A.U. after 14 cycles NFock= 14 Conv=0.42D-09 -V/T= 2.0092 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 0.000331339 -0.000166228 0.000061505 2 6 -0.000148131 0.000199513 0.000180487 3 6 -0.000139350 -0.000366739 0.000247151 4 6 0.000296082 0.000558036 -0.000128034 5 1 -0.000025447 -0.000051805 -0.000070800 6 1 0.000056764 -0.000021743 -0.000031164 7 6 -0.000013618 -0.000072971 -0.000034322 8 1 -0.000019596 0.000027347 0.000027080 9 1 0.000052131 0.000019954 -0.000040168 10 6 -0.000008233 -0.000052397 0.000000684 11 1 0.000001535 0.000002924 -0.000029104 12 1 -0.000029935 -0.000032976 0.000020520 13 1 -0.000028800 0.000006380 -0.000003769 14 1 -0.000079286 -0.000036074 0.000007666 15 8 0.000000702 -0.000063889 0.000022601 16 6 -0.000569724 0.000201729 0.000126719 17 6 0.000016636 -0.000022320 -0.000439435 18 1 0.000094527 -0.000048036 0.000062824 19 1 0.000066218 -0.000001945 0.000034501 20 6 0.000101922 -0.000014172 -0.000093009 21 8 0.000002893 -0.000022668 0.000009670 22 6 0.000036739 -0.000051937 0.000071584 23 8 0.000004633 0.000010015 -0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569724 RMS 0.000149231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516446 RMS 0.000061475 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02673 0.00055 0.00355 0.00415 0.00988 Eigenvalues --- 0.01274 0.01393 0.01475 0.01673 0.02337 Eigenvalues --- 0.02587 0.02620 0.02913 0.03131 0.03433 Eigenvalues --- 0.03589 0.03907 0.04039 0.04092 0.04342 Eigenvalues --- 0.04500 0.04727 0.04874 0.05018 0.06235 Eigenvalues --- 0.06379 0.06879 0.07094 0.07824 0.08750 Eigenvalues --- 0.10183 0.10565 0.11371 0.11501 0.11960 Eigenvalues --- 0.13783 0.14787 0.17501 0.18110 0.19899 Eigenvalues --- 0.20723 0.21684 0.24139 0.24753 0.25097 Eigenvalues --- 0.26132 0.27213 0.28069 0.28430 0.28975 Eigenvalues --- 0.29033 0.29326 0.29417 0.29525 0.29584 Eigenvalues --- 0.29758 0.29781 0.29914 0.34762 0.37384 Eigenvalues --- 0.38940 0.75134 0.76102 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.58851 0.55661 -0.16849 0.14706 0.12957 D73 D4 D30 D1 R19 1 0.12687 0.12567 -0.12512 0.11950 -0.11709 RFO step: Lambda0=1.255151350D-06 Lambda=-6.84521342D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651891 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63100 -0.00030 0.00000 -0.00211 -0.00210 2.62890 R2 2.65097 0.00018 0.00000 0.00146 0.00146 2.65244 R3 2.05541 0.00002 0.00000 0.00009 0.00009 2.05550 R4 2.86233 -0.00002 0.00000 -0.00046 -0.00046 2.86187 R5 2.05497 0.00000 0.00000 0.00005 0.00005 2.05503 R6 4.32054 -0.00017 0.00000 0.01091 0.01091 4.33145 R7 2.63139 -0.00052 0.00000 -0.00262 -0.00262 2.62877 R8 2.86191 0.00001 0.00000 0.00032 0.00032 2.86222 R9 2.05497 0.00001 0.00000 0.00007 0.00007 2.05504 R10 4.32713 -0.00015 0.00000 -0.00165 -0.00165 4.32548 R11 2.05559 -0.00007 0.00000 -0.00026 -0.00026 2.05534 R12 2.06641 -0.00002 0.00000 -0.00014 -0.00014 2.06628 R13 2.07475 0.00001 0.00000 0.00007 0.00007 2.07481 R14 2.94443 -0.00004 0.00000 -0.00018 -0.00018 2.94425 R15 2.06630 0.00000 0.00000 0.00003 0.00003 2.06633 R16 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 R17 2.64612 0.00004 0.00000 -0.00046 -0.00046 2.64566 R18 2.64579 -0.00004 0.00000 0.00012 0.00012 2.64591 R19 2.64251 0.00010 0.00000 -0.00047 -0.00048 2.64204 R20 2.04131 -0.00005 0.00000 -0.00028 -0.00028 2.04103 R21 2.79497 0.00008 0.00000 0.00178 0.00178 2.79675 R22 2.04116 0.00000 0.00000 -0.00002 -0.00002 2.04113 R23 2.79643 -0.00002 0.00000 -0.00127 -0.00127 2.79516 R24 2.27176 -0.00002 0.00000 -0.00008 -0.00008 2.27168 R25 2.27171 0.00000 0.00000 0.00000 0.00000 2.27171 A1 2.06900 -0.00003 0.00000 0.00021 0.00021 2.06922 A2 2.09757 0.00000 0.00000 -0.00013 -0.00013 2.09744 A3 2.08833 0.00004 0.00000 0.00043 0.00043 2.08876 A4 2.08154 0.00001 0.00000 0.00242 0.00241 2.08395 A5 2.08865 -0.00002 0.00000 -0.00087 -0.00088 2.08777 A6 1.65612 -0.00004 0.00000 -0.00368 -0.00368 1.65244 A7 2.02589 0.00000 0.00000 0.00081 0.00081 2.02670 A8 1.73288 0.00005 0.00000 -0.00227 -0.00228 1.73061 A9 1.71576 0.00001 0.00000 0.00061 0.00062 1.71638 A10 2.08339 -0.00002 0.00000 -0.00135 -0.00136 2.08203 A11 2.08776 0.00001 0.00000 -0.00007 -0.00007 2.08769 A12 1.65569 -0.00003 0.00000 0.00094 0.00094 1.65663 A13 2.02626 0.00001 0.00000 0.00010 0.00010 2.02636 A14 1.72873 0.00005 0.00000 0.00219 0.00219 1.73092 A15 1.71730 -0.00001 0.00000 -0.00011 -0.00011 1.71719 A16 2.06906 0.00007 0.00000 0.00039 0.00038 2.06944 A17 2.08891 -0.00004 0.00000 -0.00074 -0.00074 2.08817 A18 2.09721 -0.00003 0.00000 0.00038 0.00038 2.09759 A19 1.93362 0.00003 0.00000 -0.00009 -0.00008 1.93354 A20 1.85673 0.00004 0.00000 0.00146 0.00146 1.85820 A21 1.96982 -0.00006 0.00000 -0.00030 -0.00032 1.96949 A22 1.84027 -0.00001 0.00000 -0.00078 -0.00078 1.83949 A23 1.94981 0.00001 0.00000 -0.00040 -0.00039 1.94942 A24 1.90636 0.00000 0.00000 0.00018 0.00019 1.90655 A25 1.96881 0.00003 0.00000 0.00064 0.00063 1.96943 A26 1.93315 -0.00001 0.00000 0.00050 0.00051 1.93366 A27 1.85878 -0.00001 0.00000 -0.00145 -0.00144 1.85734 A28 1.94979 -0.00001 0.00000 -0.00027 -0.00027 1.94952 A29 1.90666 -0.00002 0.00000 -0.00022 -0.00021 1.90645 A30 1.83958 0.00001 0.00000 0.00072 0.00072 1.84030 A31 1.89932 0.00004 0.00000 -0.00003 -0.00003 1.89929 A32 1.86697 -0.00005 0.00000 0.00015 0.00013 1.86710 A33 1.58756 0.00006 0.00000 0.00105 0.00105 1.58861 A34 1.73436 0.00003 0.00000 0.00114 0.00114 1.73551 A35 2.20570 0.00002 0.00000 0.00028 0.00028 2.20598 A36 1.87319 -0.00010 0.00000 -0.00198 -0.00198 1.87121 A37 2.08059 0.00006 0.00000 0.00054 0.00053 2.08113 A38 1.86680 0.00002 0.00000 -0.00055 -0.00056 1.86624 A39 1.59039 0.00001 0.00000 -0.00062 -0.00062 1.58978 A40 1.73255 0.00000 0.00000 -0.00328 -0.00327 1.72928 A41 2.20554 -0.00004 0.00000 0.00037 0.00037 2.20592 A42 1.87162 0.00007 0.00000 0.00198 0.00197 1.87359 A43 2.08174 -0.00005 0.00000 -0.00020 -0.00020 2.08154 A44 1.88571 0.00001 0.00000 0.00071 0.00071 1.88642 A45 2.12029 -0.00001 0.00000 0.00004 0.00004 2.12033 A46 2.27698 0.00000 0.00000 -0.00072 -0.00072 2.27625 A47 1.88616 -0.00002 0.00000 -0.00066 -0.00067 1.88550 A48 2.12042 0.00000 0.00000 -0.00004 -0.00004 2.12037 A49 2.27640 0.00002 0.00000 0.00070 0.00070 2.27711 D1 -0.62358 -0.00001 0.00000 0.00343 0.00344 -0.62014 D2 2.97107 0.00000 0.00000 -0.00256 -0.00256 2.96851 D3 1.18298 0.00002 0.00000 -0.00088 -0.00089 1.18209 D4 2.77209 -0.00005 0.00000 0.00111 0.00111 2.77320 D5 0.08356 -0.00004 0.00000 -0.00489 -0.00489 0.07867 D6 -1.70453 -0.00002 0.00000 -0.00321 -0.00321 -1.70775 D7 -0.00071 -0.00001 0.00000 0.00149 0.00149 0.00078 D8 -2.89074 -0.00003 0.00000 0.00132 0.00132 -2.88942 D9 2.88818 0.00003 0.00000 0.00372 0.00372 2.89190 D10 -0.00186 0.00001 0.00000 0.00355 0.00356 0.00170 D11 2.79502 -0.00002 0.00000 -0.01168 -0.01169 2.78333 D12 -1.49664 0.00000 0.00000 -0.01185 -0.01185 -1.50848 D13 0.59368 -0.00002 0.00000 -0.01084 -0.01084 0.58283 D14 -0.78380 -0.00004 0.00000 -0.00634 -0.00634 -0.79014 D15 1.20773 -0.00002 0.00000 -0.00651 -0.00650 1.20123 D16 -2.98514 -0.00004 0.00000 -0.00550 -0.00550 -2.99063 D17 1.03244 0.00000 0.00000 -0.00664 -0.00664 1.02580 D18 3.02397 0.00002 0.00000 -0.00680 -0.00680 3.01717 D19 -1.16890 0.00001 0.00000 -0.00580 -0.00579 -1.17470 D20 -1.01689 0.00005 0.00000 -0.00651 -0.00651 -1.02340 D21 1.23036 0.00001 0.00000 -0.00651 -0.00651 1.22385 D22 -2.95986 -0.00004 0.00000 -0.00721 -0.00721 -2.96707 D23 1.09039 0.00005 0.00000 -0.00535 -0.00535 1.08504 D24 -2.94555 0.00002 0.00000 -0.00534 -0.00534 -2.95089 D25 -0.85258 -0.00003 0.00000 -0.00605 -0.00605 -0.85863 D26 -3.12820 0.00007 0.00000 -0.00491 -0.00491 -3.13311 D27 -0.88095 0.00004 0.00000 -0.00491 -0.00491 -0.88586 D28 1.21202 -0.00001 0.00000 -0.00562 -0.00562 1.20640 D29 0.62237 0.00000 0.00000 -0.00002 -0.00003 0.62234 D30 -2.77201 0.00001 0.00000 -0.00003 -0.00003 -2.77204 D31 -2.96893 -0.00002 0.00000 -0.00327 -0.00328 -2.97221 D32 -0.08013 0.00000 0.00000 -0.00328 -0.00328 -0.08341 D33 -1.17949 -0.00005 0.00000 -0.00285 -0.00285 -1.18234 D34 1.70931 -0.00003 0.00000 -0.00286 -0.00285 1.70646 D35 -0.58570 0.00000 0.00000 -0.00748 -0.00748 -0.59318 D36 -2.78584 -0.00001 0.00000 -0.00802 -0.00802 -2.79386 D37 1.50574 -0.00001 0.00000 -0.00833 -0.00833 1.49741 D38 2.99022 0.00002 0.00000 -0.00432 -0.00432 2.98590 D39 0.79007 0.00001 0.00000 -0.00486 -0.00486 0.78522 D40 -1.20153 0.00000 0.00000 -0.00516 -0.00516 -1.20669 D41 1.17437 -0.00001 0.00000 -0.00541 -0.00542 1.16896 D42 -1.02577 -0.00001 0.00000 -0.00595 -0.00595 -1.03173 D43 -3.01737 -0.00002 0.00000 -0.00625 -0.00626 -3.02363 D44 1.01349 0.00004 0.00000 -0.00592 -0.00593 1.00757 D45 -1.23282 0.00000 0.00000 -0.00669 -0.00670 -1.23951 D46 2.95893 -0.00007 0.00000 -0.00758 -0.00758 2.95134 D47 -1.09477 0.00006 0.00000 -0.00518 -0.00518 -1.09995 D48 2.94210 0.00002 0.00000 -0.00595 -0.00595 2.93615 D49 0.85066 -0.00005 0.00000 -0.00684 -0.00684 0.84382 D50 3.12408 0.00004 0.00000 -0.00581 -0.00581 3.11827 D51 0.87777 0.00000 0.00000 -0.00658 -0.00658 0.87119 D52 -1.21367 -0.00007 0.00000 -0.00747 -0.00747 -1.22114 D53 -0.00533 0.00001 0.00000 0.01216 0.01216 0.00683 D54 2.18585 0.00002 0.00000 0.01313 0.01313 2.19898 D55 -2.06895 0.00001 0.00000 0.01372 0.01372 -2.05524 D56 -2.19797 0.00001 0.00000 0.01284 0.01285 -2.18512 D57 -0.00679 0.00002 0.00000 0.01381 0.01381 0.00703 D58 2.02160 0.00002 0.00000 0.01440 0.01440 2.03600 D59 2.05615 0.00002 0.00000 0.01392 0.01392 2.07007 D60 -2.03585 0.00003 0.00000 0.01489 0.01488 -2.02097 D61 -0.00747 0.00003 0.00000 0.01547 0.01547 0.00801 D62 -0.12348 0.00001 0.00000 0.00111 0.00112 -0.12236 D63 3.03788 -0.00001 0.00000 -0.00016 -0.00016 3.03773 D64 0.12280 0.00001 0.00000 0.00091 0.00091 0.12371 D65 -3.03825 0.00001 0.00000 0.00061 0.00060 -3.03765 D66 0.00159 -0.00003 0.00000 0.00709 0.00709 0.00868 D67 -1.82190 -0.00004 0.00000 0.00819 0.00819 -1.81371 D68 1.84672 0.00001 0.00000 0.00398 0.00398 1.85070 D69 1.82151 0.00002 0.00000 0.00876 0.00875 1.83026 D70 -0.00199 0.00001 0.00000 0.00986 0.00986 0.00787 D71 -2.61655 0.00005 0.00000 0.00565 0.00565 -2.61090 D72 -1.84627 0.00000 0.00000 0.00655 0.00655 -1.83972 D73 2.61342 -0.00001 0.00000 0.00765 0.00766 2.62107 D74 -0.00115 0.00004 0.00000 0.00344 0.00344 0.00230 D75 -1.86464 0.00004 0.00000 -0.00294 -0.00293 -1.86757 D76 1.25480 0.00006 0.00000 -0.00150 -0.00149 1.25331 D77 0.07588 -0.00003 0.00000 -0.00292 -0.00292 0.07296 D78 -3.08787 -0.00001 0.00000 -0.00147 -0.00148 -3.08935 D79 2.73578 -0.00006 0.00000 -0.00495 -0.00495 2.73083 D80 -0.42797 -0.00004 0.00000 -0.00351 -0.00351 -0.43148 D81 1.86517 0.00002 0.00000 -0.00411 -0.00412 1.86105 D82 -1.25462 0.00002 0.00000 -0.00376 -0.00377 -1.25839 D83 -0.07398 -0.00003 0.00000 -0.00279 -0.00279 -0.07678 D84 3.08941 -0.00003 0.00000 -0.00244 -0.00244 3.08697 D85 -2.73273 0.00001 0.00000 -0.00679 -0.00679 -2.73952 D86 0.43067 0.00001 0.00000 -0.00644 -0.00644 0.42423 Item Value Threshold Converged? Maximum Force 0.000516 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.025399 0.000060 NO RMS Displacement 0.006519 0.000040 NO Predicted change in Energy=-2.809830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860724 1.179696 0.609728 2 6 0 0.456699 0.975429 0.212265 3 6 0 -0.528427 3.525673 0.211274 4 6 0 -1.366255 2.489107 0.609645 5 1 0 -1.403339 0.392953 1.129102 6 1 0 -2.295944 2.706853 1.130430 7 6 0 1.041216 1.830965 -0.892234 8 1 0 2.133882 1.822831 -0.852276 9 1 0 0.780467 1.338623 -1.838325 10 6 0 0.475857 3.282796 -0.896204 11 1 0 1.275380 4.028085 -0.865442 12 1 0 -0.054443 3.461796 -1.840735 13 1 0 -0.844079 4.556597 0.353295 14 1 0 0.916993 0.000941 0.357520 15 8 0 3.057220 3.430465 1.213640 16 6 0 0.869212 3.352822 2.015712 17 6 0 1.366474 2.046157 2.023232 18 1 0 0.107173 3.752257 2.668623 19 1 0 1.055416 1.245901 2.678592 20 6 0 1.965473 4.235987 1.559023 21 8 0 2.007062 5.432061 1.445987 22 6 0 2.774700 2.107556 1.574936 23 8 0 3.600991 1.239878 1.477389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391153 0.000000 3 C 2.402664 2.733901 0.000000 4 C 1.403608 2.402559 1.391088 0.000000 5 H 1.087725 2.153975 3.379617 2.159877 0.000000 6 H 2.159443 3.379038 2.153934 1.087637 2.480096 7 C 2.509465 1.514437 2.559989 2.912852 3.482747 8 H 3.393927 2.159695 3.334471 3.851245 4.299110 9 H 2.951564 2.107524 3.270664 3.453199 3.803804 10 C 2.911582 2.559885 1.514623 2.508166 3.998054 11 H 3.853880 3.339222 2.159967 3.394492 4.936388 12 H 3.444247 3.264674 2.107008 2.944714 4.478532 13 H 3.386664 3.812700 1.087479 2.147766 4.272070 14 H 2.147871 1.087472 3.812396 3.386407 2.476480 15 O 4.558613 3.713847 3.724334 4.562685 5.397241 16 C 3.113189 3.012405 2.288945 2.778550 3.835543 17 C 2.776538 2.292106 3.010450 3.108414 3.347300 18 H 3.434232 3.723794 2.548312 2.829475 3.992080 19 H 2.820669 2.552329 3.713970 3.419150 3.028847 20 C 4.269598 3.836847 2.922415 3.879860 5.128610 21 O 5.196743 4.877219 3.404047 4.554088 6.092935 22 C 3.874128 2.917484 3.844643 4.269060 4.538132 23 O 4.545697 3.399565 4.886716 5.194909 5.087426 6 7 8 9 10 6 H 0.000000 7 C 3.999373 0.000000 8 H 4.933151 1.093426 0.000000 9 H 4.488860 1.097943 1.743124 0.000000 10 C 3.481643 1.558030 2.209632 2.181785 0.000000 11 H 4.299246 2.209725 2.366504 2.902524 1.093454 12 H 3.797643 2.181681 2.907236 2.281434 1.097906 13 H 2.476571 3.540444 4.218427 4.218732 2.219470 14 H 4.271102 2.219528 2.502741 2.574834 3.540762 15 O 5.402491 3.325263 2.775797 4.344409 3.337167 16 C 3.349509 3.286606 3.487925 4.349537 2.939198 17 C 3.827130 2.941435 2.984517 3.969337 3.293263 18 H 3.038730 4.152530 4.497440 5.156698 3.614459 19 H 3.970239 3.618466 3.736706 4.526227 4.154996 20 C 4.547705 3.556268 3.415560 4.619624 3.025833 21 O 5.103156 4.400912 4.280728 5.389571 3.528426 22 C 5.125249 3.027936 2.526476 4.027230 3.573850 23 O 6.086562 3.537929 2.814176 4.354201 4.424242 11 12 13 14 15 11 H 0.000000 12 H 1.743648 0.000000 13 H 2.501350 2.576020 0.000000 14 H 4.223976 4.213494 4.884199 0.000000 15 O 2.802620 4.360348 4.150723 4.132209 0.000000 16 C 2.986972 3.967014 2.673588 3.739919 2.331679 17 C 3.504394 4.353537 3.738656 2.675732 2.330316 18 H 3.732346 4.521593 2.629181 4.479887 3.305043 19 H 4.510998 5.154250 4.469429 2.637511 3.305393 20 C 2.529324 4.029614 3.074110 4.525322 1.400024 21 O 2.801644 4.351355 3.176385 5.645359 2.272268 22 C 3.448454 4.637330 4.537155 3.061210 1.400157 23 O 4.321044 5.413784 5.658875 3.161158 2.272426 16 17 18 19 20 16 C 0.000000 17 C 1.398106 0.000000 18 H 1.080067 2.216562 0.000000 19 H 2.216573 1.080121 2.679755 0.000000 20 C 1.479978 2.317250 2.217766 3.319978 0.000000 21 O 2.437729 3.493982 2.815343 4.466417 1.202123 22 C 2.318589 1.479135 3.319171 2.217306 2.277130 23 O 3.495274 2.437437 4.465183 2.814761 3.414419 21 22 23 21 O 0.000000 22 C 3.414415 0.000000 23 O 4.485086 1.202139 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329219 -0.717090 -0.694492 2 6 0 1.402628 -1.370134 0.111900 3 6 0 1.417808 1.363623 0.088297 4 6 0 2.336612 0.686444 -0.706910 5 1 0 2.864570 -1.265312 -1.466501 6 1 0 2.876449 1.214649 -1.489553 7 6 0 1.027012 -0.768623 1.450040 8 1 0 0.067257 -1.161654 1.796418 9 1 0 1.768816 -1.131481 2.173600 10 6 0 1.040860 0.789300 1.438165 11 1 0 0.090743 1.204706 1.785087 12 1 0 1.794842 1.149685 2.150228 13 1 0 1.299101 2.438726 -0.024283 14 1 0 1.269955 -2.445219 0.016056 15 8 0 -2.034793 0.004268 0.408233 16 6 0 -0.411728 0.697840 -1.115363 17 6 0 -0.415636 -0.700257 -1.112407 18 1 0 -0.126461 1.336139 -1.938615 19 1 0 -0.127459 -1.343604 -1.930772 20 6 0 -1.482338 1.140737 -0.194510 21 8 0 -1.869848 2.246061 0.076031 22 6 0 -1.489410 -1.136382 -0.193362 23 8 0 -1.883856 -2.239002 0.078261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959519 0.8579154 0.6608291 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2347597524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002038 -0.000220 0.001634 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679332437 A.U. after 13 cycles NFock= 13 Conv=0.32D-09 -V/T= 2.0092 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 -0.000208465 0.000122841 -0.000043006 2 6 0.000051189 -0.000131107 -0.000016727 3 6 0.000064041 0.000219233 -0.000247232 4 6 -0.000163385 -0.000282372 0.000167433 5 1 0.000021183 0.000049091 0.000031152 6 1 -0.000049050 0.000000464 0.000003321 7 6 0.000054018 0.000019251 0.000028831 8 1 0.000024653 -0.000018594 -0.000007088 9 1 -0.000021907 -0.000014278 0.000032197 10 6 0.000005420 0.000018388 0.000014540 11 1 -0.000001230 0.000008949 0.000013675 12 1 0.000018133 0.000021580 -0.000018908 13 1 0.000036589 0.000004729 0.000010953 14 1 0.000022231 0.000001050 -0.000040015 15 8 -0.000011502 0.000064648 -0.000008545 16 6 0.000373662 -0.000151493 -0.000146904 17 6 -0.000047330 -0.000065299 0.000154770 18 1 -0.000076183 0.000009222 -0.000004855 19 1 0.000031137 0.000002511 0.000018798 20 6 -0.000084298 0.000029505 0.000137056 21 8 -0.000005319 0.000027413 -0.000026264 22 6 -0.000034658 0.000072886 -0.000063230 23 8 0.000001072 -0.000008620 0.000010046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373662 RMS 0.000094183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307755 RMS 0.000040882 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02715 0.00141 0.00337 0.00546 0.00986 Eigenvalues --- 0.01271 0.01369 0.01435 0.01680 0.02329 Eigenvalues --- 0.02566 0.02622 0.02941 0.03138 0.03432 Eigenvalues --- 0.03586 0.03910 0.04040 0.04108 0.04339 Eigenvalues --- 0.04508 0.04725 0.04870 0.05029 0.06254 Eigenvalues --- 0.06364 0.06882 0.07087 0.07817 0.08739 Eigenvalues --- 0.10183 0.10604 0.11348 0.11600 0.12005 Eigenvalues --- 0.13792 0.14813 0.17493 0.18108 0.19914 Eigenvalues --- 0.20731 0.21703 0.24138 0.24769 0.25116 Eigenvalues --- 0.26132 0.27249 0.28082 0.28432 0.28975 Eigenvalues --- 0.29033 0.29326 0.29423 0.29525 0.29579 Eigenvalues --- 0.29762 0.29798 0.29913 0.34937 0.37371 Eigenvalues --- 0.39013 0.75134 0.76105 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D73 1 0.58003 0.56801 -0.16063 0.14051 0.13385 D30 D4 D79 D1 R19 1 -0.12932 0.12915 0.12343 0.12342 -0.11867 RFO step: Lambda0=2.435389020D-07 Lambda=-6.33045864D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584746 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 0.00018 0.00000 0.00068 0.00068 2.62958 R2 2.65244 -0.00010 0.00000 -0.00030 -0.00030 2.65214 R3 2.05550 -0.00003 0.00000 -0.00010 -0.00010 2.05541 R4 2.86187 0.00002 0.00000 0.00024 0.00024 2.86211 R5 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05501 R6 4.33145 0.00007 0.00000 -0.00611 -0.00611 4.32534 R7 2.62877 0.00031 0.00000 0.00071 0.00071 2.62948 R8 2.86222 0.00000 0.00000 -0.00019 -0.00019 2.86204 R9 2.05504 0.00000 0.00000 -0.00003 -0.00003 2.05501 R10 4.32548 0.00008 0.00000 0.00318 0.00318 4.32866 R11 2.05534 0.00004 0.00000 0.00005 0.00005 2.05539 R12 2.06628 0.00002 0.00000 0.00005 0.00005 2.06633 R13 2.07481 -0.00002 0.00000 -0.00003 -0.00003 2.07478 R14 2.94425 0.00005 0.00000 0.00009 0.00009 2.94434 R15 2.06633 0.00001 0.00000 0.00001 0.00001 2.06634 R16 2.07474 0.00001 0.00000 0.00005 0.00005 2.07479 R17 2.64566 -0.00004 0.00000 0.00040 0.00040 2.64606 R18 2.64591 0.00005 0.00000 -0.00025 -0.00025 2.64566 R19 2.64204 -0.00005 0.00000 0.00027 0.00027 2.64231 R20 2.04103 0.00005 0.00000 0.00008 0.00008 2.04111 R21 2.79675 -0.00008 0.00000 -0.00098 -0.00098 2.79577 R22 2.04113 0.00000 0.00000 0.00004 0.00004 2.04118 R23 2.79516 0.00001 0.00000 0.00080 0.00080 2.79596 R24 2.27168 0.00003 0.00000 0.00002 0.00002 2.27170 R25 2.27171 0.00001 0.00000 0.00001 0.00001 2.27172 A1 2.06922 0.00002 0.00000 0.00011 0.00011 2.06933 A2 2.09744 0.00000 0.00000 0.00014 0.00014 2.09758 A3 2.08876 -0.00003 0.00000 -0.00033 -0.00033 2.08843 A4 2.08395 0.00000 0.00000 -0.00109 -0.00109 2.08286 A5 2.08777 0.00003 0.00000 0.00009 0.00009 2.08786 A6 1.65244 0.00004 0.00000 0.00264 0.00264 1.65508 A7 2.02670 -0.00002 0.00000 -0.00032 -0.00032 2.02638 A8 1.73061 -0.00005 0.00000 0.00002 0.00002 1.73063 A9 1.71638 0.00001 0.00000 0.00034 0.00035 1.71672 A10 2.08203 0.00003 0.00000 0.00123 0.00123 2.08326 A11 2.08769 -0.00002 0.00000 0.00035 0.00035 2.08804 A12 1.65663 0.00001 0.00000 -0.00183 -0.00184 1.65480 A13 2.02636 0.00000 0.00000 -0.00010 -0.00010 2.02625 A14 1.73092 -0.00005 0.00000 -0.00122 -0.00122 1.72970 A15 1.71719 0.00001 0.00000 -0.00028 -0.00027 1.71692 A16 2.06944 -0.00004 0.00000 -0.00017 -0.00017 2.06927 A17 2.08817 0.00001 0.00000 0.00033 0.00033 2.08850 A18 2.09759 0.00003 0.00000 0.00002 0.00003 2.09761 A19 1.93354 -0.00002 0.00000 0.00000 0.00000 1.93355 A20 1.85820 -0.00003 0.00000 -0.00051 -0.00051 1.85769 A21 1.96949 0.00004 0.00000 0.00002 0.00001 1.96950 A22 1.83949 0.00001 0.00000 0.00037 0.00037 1.83986 A23 1.94942 0.00001 0.00000 0.00015 0.00015 1.94957 A24 1.90655 -0.00001 0.00000 -0.00004 -0.00004 1.90652 A25 1.96943 -0.00003 0.00000 0.00005 0.00005 1.96948 A26 1.93366 0.00001 0.00000 -0.00030 -0.00030 1.93337 A27 1.85734 0.00001 0.00000 0.00055 0.00055 1.85789 A28 1.94952 0.00001 0.00000 0.00017 0.00017 1.94969 A29 1.90645 0.00001 0.00000 0.00003 0.00003 1.90648 A30 1.84030 -0.00001 0.00000 -0.00051 -0.00051 1.83978 A31 1.89929 -0.00002 0.00000 0.00003 0.00003 1.89931 A32 1.86710 0.00004 0.00000 -0.00078 -0.00079 1.86631 A33 1.58861 -0.00002 0.00000 0.00006 0.00006 1.58867 A34 1.73551 -0.00003 0.00000 -0.00232 -0.00231 1.73320 A35 2.20598 -0.00003 0.00000 0.00008 0.00008 2.20606 A36 1.87121 0.00008 0.00000 0.00117 0.00117 1.87238 A37 2.08113 -0.00005 0.00000 0.00023 0.00022 2.08135 A38 1.86624 -0.00002 0.00000 0.00104 0.00102 1.86726 A39 1.58978 0.00000 0.00000 -0.00045 -0.00044 1.58933 A40 1.72928 0.00003 0.00000 0.00390 0.00391 1.73319 A41 2.20592 0.00003 0.00000 -0.00016 -0.00016 2.20576 A42 1.87359 -0.00007 0.00000 -0.00119 -0.00119 1.87240 A43 2.08154 0.00004 0.00000 -0.00080 -0.00080 2.08074 A44 1.88642 -0.00001 0.00000 -0.00045 -0.00045 1.88597 A45 2.12033 0.00000 0.00000 -0.00005 -0.00005 2.12028 A46 2.27625 0.00001 0.00000 0.00048 0.00048 2.27674 A47 1.88550 0.00002 0.00000 0.00045 0.00045 1.88595 A48 2.12037 0.00000 0.00000 0.00008 0.00008 2.12045 A49 2.27711 -0.00002 0.00000 -0.00052 -0.00052 2.27659 D1 -0.62014 0.00002 0.00000 -0.00127 -0.00127 -0.62141 D2 2.96851 0.00002 0.00000 0.00211 0.00210 2.97062 D3 1.18209 -0.00002 0.00000 0.00010 0.00010 1.18219 D4 2.77320 0.00004 0.00000 -0.00086 -0.00086 2.77234 D5 0.07867 0.00004 0.00000 0.00251 0.00251 0.08118 D6 -1.70775 0.00000 0.00000 0.00051 0.00050 -1.70724 D7 0.00078 0.00002 0.00000 -0.00074 -0.00074 0.00004 D8 -2.88942 0.00001 0.00000 -0.00153 -0.00153 -2.89095 D9 2.89190 0.00000 0.00000 -0.00107 -0.00107 2.89083 D10 0.00170 -0.00001 0.00000 -0.00187 -0.00187 -0.00017 D11 2.78333 0.00001 0.00000 0.00611 0.00611 2.78944 D12 -1.50848 -0.00001 0.00000 0.00627 0.00627 -1.50222 D13 0.58283 -0.00001 0.00000 0.00590 0.00590 0.58873 D14 -0.79014 0.00002 0.00000 0.00296 0.00296 -0.78718 D15 1.20123 0.00000 0.00000 0.00312 0.00312 1.20436 D16 -2.99063 0.00000 0.00000 0.00275 0.00275 -2.98788 D17 1.02580 0.00000 0.00000 0.00328 0.00328 1.02908 D18 3.01717 -0.00002 0.00000 0.00344 0.00344 3.02061 D19 -1.17470 -0.00002 0.00000 0.00306 0.00307 -1.17163 D20 -1.02340 0.00000 0.00000 0.00786 0.00786 -1.01554 D21 1.22385 0.00003 0.00000 0.00779 0.00779 1.23164 D22 -2.96707 0.00007 0.00000 0.00733 0.00733 -2.95974 D23 1.08504 0.00000 0.00000 0.00736 0.00736 1.09241 D24 -2.95089 0.00002 0.00000 0.00729 0.00729 -2.94360 D25 -0.85863 0.00007 0.00000 0.00683 0.00683 -0.85180 D26 -3.13311 -0.00004 0.00000 0.00712 0.00713 -3.12598 D27 -0.88586 -0.00001 0.00000 0.00705 0.00705 -0.87881 D28 1.20640 0.00003 0.00000 0.00659 0.00659 1.21300 D29 0.62234 -0.00002 0.00000 -0.00146 -0.00147 0.62088 D30 -2.77204 -0.00002 0.00000 -0.00062 -0.00062 -2.77266 D31 -2.97221 0.00002 0.00000 0.00213 0.00214 -2.97008 D32 -0.08341 0.00002 0.00000 0.00298 0.00298 -0.08043 D33 -1.18234 0.00003 0.00000 0.00078 0.00079 -1.18155 D34 1.70646 0.00003 0.00000 0.00163 0.00163 1.70809 D35 -0.59318 0.00002 0.00000 0.00605 0.00605 -0.58713 D36 -2.79386 0.00001 0.00000 0.00602 0.00602 -2.78784 D37 1.49741 0.00002 0.00000 0.00647 0.00648 1.50389 D38 2.98590 -0.00001 0.00000 0.00247 0.00247 2.98837 D39 0.78522 -0.00001 0.00000 0.00245 0.00245 0.78766 D40 -1.20669 -0.00001 0.00000 0.00290 0.00290 -1.20379 D41 1.16896 0.00000 0.00000 0.00349 0.00348 1.17244 D42 -1.03173 0.00000 0.00000 0.00346 0.00345 -1.02827 D43 -3.02363 0.00001 0.00000 0.00391 0.00391 -3.01973 D44 1.00757 0.00000 0.00000 0.00756 0.00755 1.01512 D45 -1.23951 0.00003 0.00000 0.00766 0.00766 -1.23186 D46 2.95134 0.00009 0.00000 0.00768 0.00768 2.95903 D47 -1.09995 -0.00003 0.00000 0.00697 0.00696 -1.09299 D48 2.93615 0.00000 0.00000 0.00707 0.00707 2.94322 D49 0.84382 0.00007 0.00000 0.00709 0.00709 0.85092 D50 3.11827 -0.00002 0.00000 0.00746 0.00745 3.12572 D51 0.87119 0.00001 0.00000 0.00756 0.00756 0.87875 D52 -1.22114 0.00007 0.00000 0.00758 0.00758 -1.21356 D53 0.00683 0.00000 0.00000 -0.00787 -0.00787 -0.00104 D54 2.19898 -0.00001 0.00000 -0.00809 -0.00809 2.19088 D55 -2.05524 -0.00001 0.00000 -0.00860 -0.00860 -2.06384 D56 -2.18512 -0.00001 0.00000 -0.00800 -0.00800 -2.19312 D57 0.00703 -0.00001 0.00000 -0.00823 -0.00823 -0.00120 D58 2.03600 -0.00001 0.00000 -0.00874 -0.00874 2.02726 D59 2.07007 -0.00002 0.00000 -0.00852 -0.00852 2.06155 D60 -2.02097 -0.00002 0.00000 -0.00874 -0.00874 -2.02971 D61 0.00801 -0.00002 0.00000 -0.00925 -0.00925 -0.00125 D62 -0.12236 -0.00001 0.00000 -0.00045 -0.00045 -0.12281 D63 3.03773 0.00001 0.00000 0.00034 0.00034 3.03807 D64 0.12371 0.00000 0.00000 -0.00052 -0.00052 0.12319 D65 -3.03765 0.00001 0.00000 0.00003 0.00003 -3.03762 D66 0.00868 -0.00001 0.00000 -0.00844 -0.00844 0.00023 D67 -1.81371 -0.00001 0.00000 -0.00863 -0.00863 -1.82234 D68 1.85070 -0.00001 0.00000 -0.00412 -0.00412 1.84658 D69 1.83026 -0.00002 0.00000 -0.00898 -0.00899 1.82127 D70 0.00787 -0.00002 0.00000 -0.00917 -0.00917 -0.00130 D71 -2.61090 -0.00002 0.00000 -0.00466 -0.00466 -2.61556 D72 -1.83972 -0.00002 0.00000 -0.00600 -0.00600 -1.84573 D73 2.62107 -0.00002 0.00000 -0.00618 -0.00618 2.61489 D74 0.00230 -0.00003 0.00000 -0.00167 -0.00167 0.00062 D75 -1.86757 -0.00003 0.00000 0.00278 0.00279 -1.86478 D76 1.25331 -0.00005 0.00000 0.00188 0.00189 1.25520 D77 0.07296 0.00003 0.00000 0.00136 0.00135 0.07432 D78 -3.08935 0.00001 0.00000 0.00046 0.00046 -3.08889 D79 2.73083 0.00003 0.00000 0.00401 0.00401 2.73484 D80 -0.43148 0.00001 0.00000 0.00311 0.00311 -0.42837 D81 1.86105 -0.00001 0.00000 0.00373 0.00372 1.86477 D82 -1.25839 -0.00002 0.00000 0.00310 0.00309 -1.25530 D83 -0.07678 0.00002 0.00000 0.00140 0.00140 -0.07537 D84 3.08697 0.00001 0.00000 0.00077 0.00078 3.08775 D85 -2.73952 0.00002 0.00000 0.00529 0.00529 -2.73423 D86 0.42423 0.00000 0.00000 0.00467 0.00466 0.42889 Item Value Threshold Converged? Maximum Force 0.000308 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.020347 0.000060 NO RMS Displacement 0.005847 0.000040 NO Predicted change in Energy=-3.051559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863080 1.181394 0.611502 2 6 0 0.454619 0.974163 0.215224 3 6 0 -0.526461 3.526088 0.208764 4 6 0 -1.366686 2.491374 0.608210 5 1 0 -1.407196 0.396917 1.132623 6 1 0 -2.297122 2.711656 1.126648 7 6 0 1.039227 1.826077 -0.892196 8 1 0 2.132010 1.812633 -0.856316 9 1 0 0.772138 1.334008 -1.836641 10 6 0 0.480730 3.280612 -0.895362 11 1 0 1.283513 4.022190 -0.859908 12 1 0 -0.044563 3.464279 -1.841822 13 1 0 -0.839474 4.557911 0.349976 14 1 0 0.912776 -0.001227 0.361120 15 8 0 3.054642 3.438603 1.213833 16 6 0 0.868242 3.350165 2.017310 17 6 0 1.369165 2.044726 2.019784 18 1 0 0.103265 3.744355 2.670041 19 1 0 1.063978 1.242629 2.675691 20 6 0 1.960620 4.239170 1.564349 21 8 0 1.998249 5.435869 1.456545 22 6 0 2.776774 2.113242 1.569183 23 8 0 3.605638 1.248596 1.466622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391514 0.000000 3 C 2.402727 2.734022 0.000000 4 C 1.403452 2.402815 1.391462 0.000000 5 H 1.087674 2.154343 3.379485 2.159491 0.000000 6 H 2.159526 3.379594 2.154310 1.087665 2.479923 7 C 2.509083 1.514563 2.559986 2.912431 3.482439 8 H 3.394630 2.159830 3.337332 3.853102 4.299548 9 H 2.947988 2.107239 3.267301 3.448385 3.800549 10 C 2.912590 2.560037 1.514525 2.509296 3.999086 11 H 3.852665 3.336681 2.159672 3.394454 4.934846 12 H 3.449686 3.268225 2.107356 2.949103 4.484730 13 H 3.386712 3.812621 1.087463 2.148304 4.271851 14 H 2.148243 1.087465 3.812685 3.386748 2.477097 15 O 4.561397 3.718979 3.720499 4.562035 5.400597 16 C 3.110842 3.010645 2.290629 2.778126 3.831706 17 C 2.776961 2.288872 3.011249 3.110773 3.348210 18 H 3.426393 3.718002 2.549917 2.825218 3.981267 19 H 2.824567 2.548979 3.718791 3.426656 3.033643 20 C 4.269800 3.840370 2.920902 3.878138 5.127522 21 O 5.196331 4.881648 3.402702 4.551099 6.090404 22 C 3.877374 2.919436 3.841645 4.270212 4.543343 23 O 4.550295 3.401504 4.882972 5.196670 5.095628 6 7 8 9 10 6 H 0.000000 7 C 3.998901 0.000000 8 H 4.935342 1.093454 0.000000 9 H 4.483230 1.097927 1.743379 0.000000 10 C 3.482628 1.558076 2.209799 2.181787 0.000000 11 H 4.299402 2.209894 2.366876 2.905483 1.093461 12 H 3.801615 2.181764 2.904586 2.281464 1.097931 13 H 2.477220 3.540540 4.221540 4.215701 2.219300 14 H 4.271910 2.219422 2.501753 2.575420 3.540605 15 O 5.401614 3.331290 2.789363 4.352532 3.331469 16 C 3.349702 3.288967 3.495545 4.350524 2.939160 17 C 3.831990 2.938757 2.984585 3.966557 3.288587 18 H 3.034862 4.152752 4.503615 5.154352 3.615194 19 H 3.981780 3.615362 3.733721 4.522683 4.152828 20 C 4.544585 3.564631 3.431774 4.628087 3.026398 21 O 5.097096 4.412132 4.300588 5.401267 3.532628 22 C 5.128193 3.026536 2.527673 4.028078 3.564906 23 O 6.090871 3.533267 2.808159 4.352880 4.412835 11 12 13 14 15 11 H 0.000000 12 H 1.743332 0.000000 13 H 2.501577 2.575246 0.000000 14 H 4.220929 4.216537 4.884285 0.000000 15 O 2.788883 4.352328 4.142853 4.140911 0.000000 16 C 2.983697 3.967258 2.674873 3.738554 2.331039 17 C 3.494327 4.350374 3.739310 2.673085 2.330941 18 H 3.732387 4.522964 2.633121 4.473903 3.305247 19 H 4.502734 5.154854 4.474726 2.631973 3.304857 20 C 2.526375 4.027805 3.068684 4.530641 1.400234 21 O 2.806294 4.351950 3.169854 5.651569 2.272432 22 C 3.431383 4.628196 4.532121 3.066739 1.400024 23 O 4.300910 5.401761 5.653095 3.167917 2.272362 16 17 18 19 20 16 C 0.000000 17 C 1.398249 0.000000 18 H 1.080108 2.216771 0.000000 19 H 2.216639 1.080145 2.679857 0.000000 20 C 1.479457 2.317936 2.217468 3.319384 0.000000 21 O 2.437526 3.494687 2.815095 4.465697 1.202134 22 C 2.318036 1.479560 3.319649 2.217205 2.277214 23 O 3.494737 2.437545 4.465832 2.814591 3.414553 21 22 23 21 O 0.000000 22 C 3.414475 0.000000 23 O 4.485205 1.202143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333152 -0.702761 -0.700287 2 6 0 1.409254 -1.367239 0.100459 3 6 0 1.411397 1.366782 0.099997 4 6 0 2.334232 0.700690 -0.700542 5 1 0 2.870847 -1.241521 -1.477240 6 1 0 2.872861 1.238401 -1.477562 7 6 0 1.033011 -0.778709 1.444325 8 1 0 0.077929 -1.182671 1.791132 9 1 0 1.780827 -1.140395 2.162238 10 6 0 1.033438 0.779367 1.443826 11 1 0 0.078204 1.184204 1.789212 12 1 0 1.780567 1.141069 2.162451 13 1 0 1.286107 2.441950 -0.004369 14 1 0 1.282859 -2.442334 -0.003350 15 8 0 -2.035442 0.000455 0.407507 16 6 0 -0.413029 0.699052 -1.113505 17 6 0 -0.412992 -0.699197 -1.112831 18 1 0 -0.125719 1.339586 -1.934360 19 1 0 -0.126641 -1.340271 -1.933648 20 6 0 -1.485682 1.138921 -0.194417 21 8 0 -1.876465 2.243019 0.076475 22 6 0 -1.486264 -1.138293 -0.193928 23 8 0 -1.877711 -2.242186 0.076880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961147 0.8578442 0.6607070 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2278654506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002164 0.000136 -0.001519 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679335324 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -V/T= 2.0092 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 -0.000076989 0.000075744 -0.000011784 2 6 0.000029346 0.000018335 0.000016706 3 6 0.000043732 0.000020599 0.000003513 4 6 0.000026981 -0.000094307 -0.000029482 5 1 0.000002067 -0.000006380 0.000009996 6 1 -0.000001680 0.000006668 0.000018501 7 6 0.000002016 -0.000007825 -0.000020235 8 1 0.000002443 -0.000002742 0.000004171 9 1 0.000000297 0.000004260 -0.000001332 10 6 -0.000009689 0.000000513 -0.000017246 11 1 -0.000001894 -0.000004561 -0.000010271 12 1 -0.000005733 -0.000001677 0.000001302 13 1 -0.000014675 0.000000614 -0.000002997 14 1 0.000000890 -0.000003693 -0.000013700 15 8 -0.000006289 0.000030368 -0.000006755 16 6 0.000044117 -0.000072726 -0.000044952 17 6 -0.000014859 0.000023640 0.000052241 18 1 0.000005417 0.000001568 0.000026015 19 1 -0.000012174 0.000009242 0.000010794 20 6 -0.000001588 -0.000027701 0.000015010 21 8 0.000004790 0.000009301 0.000000524 22 6 -0.000010880 0.000019612 0.000006564 23 8 -0.000005645 0.000001147 -0.000006585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094307 RMS 0.000025459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084997 RMS 0.000011704 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02591 0.00132 0.00250 0.00528 0.00954 Eigenvalues --- 0.01273 0.01373 0.01459 0.01673 0.02316 Eigenvalues --- 0.02581 0.02656 0.02950 0.03147 0.03427 Eigenvalues --- 0.03584 0.03932 0.04040 0.04109 0.04340 Eigenvalues --- 0.04527 0.04742 0.04834 0.05057 0.06251 Eigenvalues --- 0.06357 0.06890 0.07080 0.07834 0.08751 Eigenvalues --- 0.10180 0.10616 0.11387 0.11698 0.12020 Eigenvalues --- 0.13639 0.14822 0.17442 0.18130 0.19957 Eigenvalues --- 0.20734 0.21725 0.24137 0.24774 0.25144 Eigenvalues --- 0.26103 0.27234 0.28095 0.28432 0.28976 Eigenvalues --- 0.29031 0.29323 0.29393 0.29524 0.29581 Eigenvalues --- 0.29763 0.29804 0.29908 0.35155 0.37412 Eigenvalues --- 0.39170 0.75134 0.76109 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D73 1 0.58119 0.57007 -0.15899 0.13697 0.13513 D30 D4 R19 D79 D12 1 -0.13084 0.12180 -0.12157 0.12069 -0.11817 RFO step: Lambda0=5.432078128D-09 Lambda=-2.85058907D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064362 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 0.00003 0.00000 0.00014 0.00014 2.62972 R2 2.65214 -0.00008 0.00000 -0.00054 -0.00054 2.65160 R3 2.05541 0.00001 0.00000 0.00003 0.00003 2.05543 R4 2.86211 0.00001 0.00000 -0.00009 -0.00009 2.86202 R5 2.05501 0.00000 0.00000 0.00002 0.00002 2.05504 R6 4.32534 0.00002 0.00000 0.00267 0.00267 4.32801 R7 2.62948 0.00002 0.00000 0.00031 0.00031 2.62979 R8 2.86204 0.00001 0.00000 0.00003 0.00003 2.86206 R9 2.05501 0.00000 0.00000 0.00003 0.00003 2.05504 R10 4.32866 0.00002 0.00000 -0.00328 -0.00328 4.32538 R11 2.05539 0.00001 0.00000 0.00005 0.00005 2.05544 R12 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94434 0.00000 0.00000 0.00004 0.00004 2.94438 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 R17 2.64606 -0.00003 0.00000 -0.00036 -0.00036 2.64570 R18 2.64566 0.00001 0.00000 0.00029 0.00029 2.64595 R19 2.64231 -0.00006 0.00000 -0.00010 -0.00010 2.64220 R20 2.04111 0.00001 0.00000 0.00010 0.00010 2.04121 R21 2.79577 -0.00001 0.00000 0.00015 0.00015 2.79592 R22 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R23 2.79596 0.00000 0.00000 -0.00017 -0.00017 2.79580 R24 2.27170 0.00001 0.00000 0.00003 0.00003 2.27174 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06933 -0.00001 0.00000 -0.00008 -0.00008 2.06925 A2 2.09758 0.00000 0.00000 -0.00018 -0.00018 2.09740 A3 2.08843 0.00001 0.00000 0.00020 0.00020 2.08863 A4 2.08286 0.00000 0.00000 0.00042 0.00042 2.08328 A5 2.08786 0.00000 0.00000 0.00000 0.00000 2.08786 A6 1.65508 -0.00001 0.00000 -0.00027 -0.00027 1.65481 A7 2.02638 -0.00001 0.00000 -0.00015 -0.00015 2.02624 A8 1.73063 0.00002 0.00000 -0.00063 -0.00063 1.73000 A9 1.71672 0.00000 0.00000 0.00026 0.00026 1.71699 A10 2.08326 0.00000 0.00000 -0.00019 -0.00019 2.08306 A11 2.08804 0.00000 0.00000 -0.00036 -0.00036 2.08767 A12 1.65480 -0.00001 0.00000 0.00032 0.00032 1.65512 A13 2.02625 0.00000 0.00000 0.00010 0.00010 2.02636 A14 1.72970 0.00002 0.00000 0.00094 0.00094 1.73063 A15 1.71692 0.00000 0.00000 -0.00023 -0.00023 1.71669 A16 2.06927 0.00001 0.00000 -0.00005 -0.00005 2.06922 A17 2.08850 0.00000 0.00000 0.00008 0.00008 2.08857 A18 2.09761 -0.00001 0.00000 -0.00014 -0.00014 2.09748 A19 1.93355 0.00000 0.00000 -0.00011 -0.00011 1.93343 A20 1.85769 0.00000 0.00000 0.00017 0.00017 1.85786 A21 1.96950 -0.00001 0.00000 -0.00013 -0.00013 1.96937 A22 1.83986 0.00000 0.00000 -0.00003 -0.00003 1.83984 A23 1.94957 0.00000 0.00000 0.00019 0.00019 1.94975 A24 1.90652 0.00000 0.00000 -0.00008 -0.00008 1.90643 A25 1.96948 -0.00001 0.00000 -0.00011 -0.00011 1.96937 A26 1.93337 0.00001 0.00000 0.00016 0.00016 1.93352 A27 1.85789 0.00000 0.00000 -0.00014 -0.00014 1.85775 A28 1.94969 0.00000 0.00000 0.00000 0.00000 1.94970 A29 1.90648 0.00001 0.00000 -0.00003 -0.00003 1.90645 A30 1.83978 0.00000 0.00000 0.00012 0.00012 1.83990 A31 1.89931 -0.00002 0.00000 -0.00010 -0.00010 1.89921 A32 1.86631 0.00000 0.00000 0.00078 0.00078 1.86708 A33 1.58867 0.00001 0.00000 0.00066 0.00066 1.58933 A34 1.73320 -0.00001 0.00000 -0.00004 -0.00004 1.73316 A35 2.20606 -0.00001 0.00000 -0.00036 -0.00036 2.20569 A36 1.87238 0.00002 0.00000 0.00000 0.00000 1.87238 A37 2.08135 -0.00001 0.00000 -0.00042 -0.00042 2.08094 A38 1.86726 0.00000 0.00000 -0.00086 -0.00086 1.86640 A39 1.58933 0.00000 0.00000 -0.00007 -0.00007 1.58926 A40 1.73319 0.00000 0.00000 0.00014 0.00014 1.73333 A41 2.20576 0.00000 0.00000 0.00008 0.00008 2.20584 A42 1.87240 -0.00001 0.00000 -0.00004 -0.00004 1.87236 A43 2.08074 0.00001 0.00000 0.00041 0.00041 2.08114 A44 1.88597 0.00001 0.00000 0.00004 0.00004 1.88601 A45 2.12028 -0.00001 0.00000 0.00011 0.00011 2.12039 A46 2.27674 0.00000 0.00000 -0.00015 -0.00015 2.27659 A47 1.88595 0.00001 0.00000 0.00007 0.00007 1.88601 A48 2.12045 0.00000 0.00000 -0.00016 -0.00016 2.12030 A49 2.27659 -0.00001 0.00000 0.00009 0.00009 2.27667 D1 -0.62141 -0.00001 0.00000 0.00029 0.00029 -0.62112 D2 2.97062 0.00000 0.00000 -0.00037 -0.00037 2.97025 D3 1.18219 0.00001 0.00000 -0.00051 -0.00051 1.18168 D4 2.77234 -0.00001 0.00000 0.00051 0.00051 2.77285 D5 0.08118 0.00001 0.00000 -0.00015 -0.00015 0.08103 D6 -1.70724 0.00001 0.00000 -0.00029 -0.00029 -1.70754 D7 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D8 -2.89095 0.00001 0.00000 0.00043 0.00043 -2.89052 D9 2.89083 -0.00001 0.00000 -0.00036 -0.00036 2.89046 D10 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D11 2.78944 0.00001 0.00000 -0.00111 -0.00111 2.78833 D12 -1.50222 0.00001 0.00000 -0.00110 -0.00110 -1.50332 D13 0.58873 0.00001 0.00000 -0.00117 -0.00117 0.58757 D14 -0.78718 0.00000 0.00000 -0.00044 -0.00044 -0.78762 D15 1.20436 0.00000 0.00000 -0.00043 -0.00043 1.20392 D16 -2.98788 0.00000 0.00000 -0.00050 -0.00050 -2.98838 D17 1.02908 0.00000 0.00000 -0.00052 -0.00052 1.02855 D18 3.02061 0.00001 0.00000 -0.00052 -0.00052 3.02009 D19 -1.17163 0.00001 0.00000 -0.00058 -0.00058 -1.17221 D20 -1.01554 0.00000 0.00000 0.00024 0.00024 -1.01530 D21 1.23164 -0.00001 0.00000 0.00006 0.00006 1.23170 D22 -2.95974 0.00001 0.00000 0.00048 0.00048 -2.95927 D23 1.09241 0.00000 0.00000 0.00049 0.00049 1.09290 D24 -2.94360 0.00000 0.00000 0.00031 0.00031 -2.94329 D25 -0.85180 0.00001 0.00000 0.00073 0.00073 -0.85107 D26 -3.12598 -0.00001 0.00000 0.00025 0.00024 -3.12574 D27 -0.87881 -0.00001 0.00000 0.00007 0.00007 -0.87874 D28 1.21300 0.00001 0.00000 0.00049 0.00049 1.21348 D29 0.62088 0.00001 0.00000 0.00062 0.00062 0.62150 D30 -2.77266 0.00000 0.00000 0.00013 0.00013 -2.77253 D31 -2.97008 0.00000 0.00000 -0.00047 -0.00047 -2.97054 D32 -0.08043 -0.00001 0.00000 -0.00096 -0.00096 -0.08139 D33 -1.18155 0.00000 0.00000 -0.00062 -0.00062 -1.18217 D34 1.70809 -0.00001 0.00000 -0.00111 -0.00111 1.70698 D35 -0.58713 -0.00001 0.00000 -0.00146 -0.00146 -0.58859 D36 -2.78784 0.00000 0.00000 -0.00150 -0.00150 -2.78935 D37 1.50389 -0.00001 0.00000 -0.00165 -0.00165 1.50224 D38 2.98837 0.00000 0.00000 -0.00029 -0.00029 2.98808 D39 0.78766 0.00001 0.00000 -0.00034 -0.00034 0.78733 D40 -1.20379 0.00001 0.00000 -0.00048 -0.00048 -1.20427 D41 1.17244 -0.00001 0.00000 -0.00056 -0.00056 1.17187 D42 -1.02827 -0.00001 0.00000 -0.00061 -0.00061 -1.02889 D43 -3.01973 -0.00001 0.00000 -0.00075 -0.00075 -3.02048 D44 1.01512 0.00000 0.00000 0.00038 0.00038 1.01550 D45 -1.23186 0.00000 0.00000 0.00030 0.00030 -1.23156 D46 2.95903 0.00001 0.00000 0.00060 0.00060 2.95962 D47 -1.09299 0.00000 0.00000 0.00032 0.00032 -1.09267 D48 2.94322 0.00001 0.00000 0.00024 0.00024 2.94346 D49 0.85092 0.00001 0.00000 0.00054 0.00054 0.85146 D50 3.12572 -0.00001 0.00000 0.00004 0.00004 3.12576 D51 0.87875 0.00000 0.00000 -0.00005 -0.00005 0.87870 D52 -1.21356 0.00001 0.00000 0.00025 0.00025 -1.21330 D53 -0.00104 0.00000 0.00000 0.00168 0.00168 0.00064 D54 2.19088 0.00000 0.00000 0.00181 0.00181 2.19270 D55 -2.06384 0.00000 0.00000 0.00194 0.00194 -2.06190 D56 -2.19312 0.00000 0.00000 0.00179 0.00179 -2.19134 D57 -0.00120 0.00000 0.00000 0.00192 0.00192 0.00072 D58 2.02726 0.00000 0.00000 0.00205 0.00205 2.02931 D59 2.06155 0.00000 0.00000 0.00176 0.00176 2.06331 D60 -2.02971 0.00000 0.00000 0.00189 0.00189 -2.02782 D61 -0.00125 0.00000 0.00000 0.00202 0.00202 0.00077 D62 -0.12281 0.00000 0.00000 -0.00050 -0.00050 -0.12331 D63 3.03807 0.00000 0.00000 -0.00039 -0.00039 3.03769 D64 0.12319 0.00000 0.00000 0.00001 0.00001 0.12319 D65 -3.03762 0.00000 0.00000 -0.00003 -0.00003 -3.03765 D66 0.00023 0.00000 0.00000 -0.00032 -0.00032 -0.00009 D67 -1.82234 0.00000 0.00000 0.00045 0.00045 -1.82188 D68 1.84658 -0.00001 0.00000 -0.00054 -0.00054 1.84605 D69 1.82127 0.00001 0.00000 0.00102 0.00102 1.82230 D70 -0.00130 0.00001 0.00000 0.00180 0.00180 0.00050 D71 -2.61556 0.00000 0.00000 0.00081 0.00081 -2.61475 D72 -1.84573 0.00000 0.00000 -0.00060 -0.00060 -1.84633 D73 2.61489 0.00000 0.00000 0.00017 0.00017 2.61506 D74 0.00062 -0.00001 0.00000 -0.00081 -0.00081 -0.00019 D75 -1.86478 0.00000 0.00000 0.00002 0.00002 -1.86476 D76 1.25520 0.00000 0.00000 -0.00010 -0.00010 1.25509 D77 0.07432 0.00001 0.00000 0.00085 0.00085 0.07516 D78 -3.08889 0.00001 0.00000 0.00072 0.00072 -3.08816 D79 2.73484 0.00000 0.00000 -0.00063 -0.00063 2.73421 D80 -0.42837 0.00000 0.00000 -0.00076 -0.00076 -0.42912 D81 1.86477 0.00000 0.00000 -0.00036 -0.00036 1.86441 D82 -1.25530 0.00000 0.00000 -0.00032 -0.00032 -1.25561 D83 -0.07537 0.00000 0.00000 0.00053 0.00053 -0.07484 D84 3.08775 0.00001 0.00000 0.00057 0.00057 3.08833 D85 -2.73423 0.00001 0.00000 -0.00027 -0.00027 -2.73450 D86 0.42889 0.00001 0.00000 -0.00022 -0.00022 0.42867 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.002227 0.000060 NO RMS Displacement 0.000644 0.000040 NO Predicted change in Energy=-1.398037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863629 1.181501 0.611127 2 6 0 0.453959 0.973771 0.214484 3 6 0 -0.525424 3.525996 0.209417 4 6 0 -1.366368 2.491511 0.608507 5 1 0 -1.407834 0.397005 1.132158 6 1 0 -2.296389 2.712272 1.127541 7 6 0 1.039455 1.825822 -0.892296 8 1 0 2.132216 1.812220 -0.855486 9 1 0 0.773135 1.334086 -1.837133 10 6 0 0.480873 3.280348 -0.895503 11 1 0 1.283646 4.021982 -0.861086 12 1 0 -0.045419 3.463545 -1.841492 13 1 0 -0.838300 4.557841 0.350892 14 1 0 0.911763 -0.001834 0.360153 15 8 0 3.054338 3.439228 1.213759 16 6 0 0.867880 3.349971 2.016835 17 6 0 1.369362 2.044807 2.020122 18 1 0 0.103210 3.744110 2.670043 19 1 0 1.064036 1.242720 2.675976 20 6 0 1.960228 4.239346 1.564266 21 8 0 1.997447 5.436099 1.456734 22 6 0 2.776816 2.113706 1.569383 23 8 0 3.606003 1.249377 1.466776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391588 0.000000 3 C 2.402585 2.733692 0.000000 4 C 1.403168 2.402578 1.391625 0.000000 5 H 1.087688 2.154311 3.379450 2.159372 0.000000 6 H 2.159339 3.379419 2.154395 1.087691 2.479922 7 C 2.509414 1.514515 2.559924 2.912651 3.482693 8 H 3.394679 2.159717 3.336779 3.852895 4.299478 9 H 2.948941 2.107328 3.267888 3.449385 3.801504 10 C 2.912521 2.559901 1.514538 2.509304 3.999036 11 H 3.853120 3.337188 2.159795 3.394793 4.935336 12 H 3.448555 3.267321 2.107258 2.948263 4.483574 13 H 3.386449 3.812361 1.087479 2.148241 4.271686 14 H 2.148322 1.087478 3.812324 3.386492 2.477013 15 O 4.561904 3.720081 3.718996 4.561484 5.401181 16 C 3.110691 3.011001 2.288895 2.777085 3.831649 17 C 2.777915 2.290286 3.010446 3.110694 3.349111 18 H 3.426497 3.718544 2.549006 2.824640 3.981389 19 H 2.825464 2.550190 3.718016 3.426481 3.034592 20 C 4.270019 3.841189 2.919409 3.877453 5.127781 21 O 5.196385 4.882409 3.401348 4.550312 6.090464 22 C 3.878157 2.920765 3.840424 4.269893 4.544174 23 O 4.551303 3.402878 4.881868 5.196537 5.096770 6 7 8 9 10 6 H 0.000000 7 C 3.999174 0.000000 8 H 4.935082 1.093465 0.000000 9 H 4.484492 1.097928 1.743371 0.000000 10 C 3.482614 1.558098 2.209963 2.181746 0.000000 11 H 4.299608 2.209915 2.367097 2.904836 1.093458 12 H 3.800847 2.181757 2.905370 2.281369 1.097925 13 H 2.476960 3.540538 4.221107 4.216251 2.219394 14 H 4.271709 2.219292 2.501614 2.575260 3.540488 15 O 5.400573 3.331411 2.789129 4.352407 3.331210 16 C 3.348149 3.288694 3.494774 4.350383 2.938765 17 C 3.831441 2.939213 2.984152 3.967244 3.288898 18 H 3.033493 4.152907 4.503156 5.154769 3.615359 19 H 3.981167 3.615685 3.733170 4.523397 4.153008 20 C 4.543289 3.564774 3.431576 4.628092 3.026324 21 O 5.095550 4.412459 4.300817 5.401390 3.532745 22 C 5.127467 3.026741 2.527131 4.028261 3.564838 23 O 6.090434 3.533366 2.807444 4.352945 4.412669 11 12 13 14 15 11 H 0.000000 12 H 1.743406 0.000000 13 H 2.501738 2.575402 0.000000 14 H 4.221471 4.215719 4.883998 0.000000 15 O 2.789254 4.352430 4.141071 4.142484 0.000000 16 C 2.984442 3.966573 2.673082 3.739133 2.330987 17 C 3.495416 4.350458 3.738374 2.674627 2.331047 18 H 3.733566 4.522693 2.631930 4.474533 3.304977 19 H 4.503702 5.154655 4.473804 2.633465 3.305151 20 C 2.527319 4.027863 3.066835 4.531751 1.400043 21 O 2.807406 4.352307 3.167916 5.652638 2.272345 22 C 3.431946 4.628298 4.530737 3.068577 1.400177 23 O 4.301119 5.401857 5.651811 3.170027 2.272399 16 17 18 19 20 16 C 0.000000 17 C 1.398194 0.000000 18 H 1.080160 2.216567 0.000000 19 H 2.216630 1.080144 2.679585 0.000000 20 C 1.479538 2.317958 2.217322 3.319461 0.000000 21 O 2.437533 3.494676 2.814796 4.465673 1.202151 22 C 2.317887 1.479473 3.319313 2.217381 2.277100 23 O 3.494622 2.437513 4.465547 2.814926 3.414380 21 22 23 21 O 0.000000 22 C 3.414440 0.000000 23 O 4.485109 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333998 -0.701375 -0.700402 2 6 0 1.410822 -1.366901 0.100434 3 6 0 1.409681 1.366791 0.100060 4 6 0 2.333453 0.701793 -0.700590 5 1 0 2.872012 -1.239673 -1.477475 6 1 0 2.871073 1.240249 -1.477830 7 6 0 1.033323 -0.779095 1.444210 8 1 0 0.078156 -1.183710 1.790055 9 1 0 1.780697 -1.140614 2.162670 10 6 0 1.033162 0.779004 1.444146 11 1 0 0.078143 1.183387 1.790647 12 1 0 1.781008 1.140754 2.161991 13 1 0 1.283694 2.441903 -0.004200 14 1 0 1.285353 -2.442094 -0.003605 15 8 0 -2.035356 0.000025 0.407638 16 6 0 -0.412836 0.699003 -1.113006 17 6 0 -0.413069 -0.699191 -1.113237 18 1 0 -0.126268 1.339730 -1.934039 19 1 0 -0.126334 -1.339855 -1.934238 20 6 0 -1.485888 1.138508 -0.194079 21 8 0 -1.876907 2.242558 0.076743 22 6 0 -1.486053 -1.138593 -0.194285 23 8 0 -1.877375 -2.242551 0.076434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961584 0.8578307 0.6607339 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2356949406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000005 -0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335370 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0092 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 0.000076140 -0.000097650 -0.000010977 2 6 0.000029766 -0.000014123 0.000049461 3 6 -0.000011244 0.000033089 0.000060822 4 6 -0.000017701 0.000097288 -0.000018935 5 1 -0.000005181 0.000002039 -0.000005844 6 1 0.000000559 0.000001395 -0.000007117 7 6 -0.000021621 0.000005344 -0.000013476 8 1 -0.000006301 0.000003977 -0.000002887 9 1 0.000000775 -0.000004957 -0.000000155 10 6 -0.000013698 -0.000017643 -0.000019365 11 1 -0.000002204 -0.000003171 0.000001350 12 1 0.000002789 0.000004099 -0.000001962 13 1 0.000007046 -0.000000581 -0.000018302 14 1 -0.000007229 0.000001711 -0.000001298 15 8 -0.000005019 -0.000018331 0.000012239 16 6 -0.000049960 0.000035265 0.000009438 17 6 0.000006954 -0.000022446 -0.000027883 18 1 0.000015598 -0.000005395 0.000006534 19 1 0.000002147 0.000002803 -0.000000405 20 6 -0.000003675 0.000030490 -0.000011713 21 8 -0.000002024 -0.000009367 0.000003772 22 6 0.000002395 -0.000025196 0.000001386 23 8 0.000001687 0.000001362 -0.000004682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097650 RMS 0.000025293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099532 RMS 0.000011782 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02583 0.00039 0.00237 0.00529 0.00944 Eigenvalues --- 0.01269 0.01326 0.01463 0.01675 0.02306 Eigenvalues --- 0.02572 0.02679 0.02992 0.03155 0.03434 Eigenvalues --- 0.03583 0.03934 0.04042 0.04136 0.04344 Eigenvalues --- 0.04537 0.04753 0.04810 0.05073 0.06251 Eigenvalues --- 0.06389 0.06894 0.07080 0.07838 0.08789 Eigenvalues --- 0.10178 0.10634 0.11398 0.11770 0.12039 Eigenvalues --- 0.13497 0.14811 0.17436 0.18127 0.19979 Eigenvalues --- 0.20748 0.21739 0.24137 0.24791 0.25173 Eigenvalues --- 0.26074 0.27244 0.28105 0.28433 0.28975 Eigenvalues --- 0.29029 0.29319 0.29382 0.29524 0.29583 Eigenvalues --- 0.29763 0.29812 0.29910 0.35385 0.37475 Eigenvalues --- 0.39311 0.75135 0.76113 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D80 1 0.60200 0.55036 -0.15858 0.13736 0.13522 D30 R19 D79 D29 D4 1 -0.13263 -0.12128 0.11978 -0.11894 0.11659 RFO step: Lambda0=1.040374990D-08 Lambda=-1.44713368D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029923 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62972 -0.00004 0.00000 -0.00017 -0.00017 2.62955 R2 2.65160 0.00010 0.00000 0.00062 0.00062 2.65222 R3 2.05543 0.00000 0.00000 -0.00002 -0.00002 2.05541 R4 2.86202 0.00001 0.00000 0.00002 0.00002 2.86204 R5 2.05504 0.00000 0.00000 -0.00003 -0.00003 2.05500 R6 4.32801 -0.00002 0.00000 0.00102 0.00102 4.32903 R7 2.62979 -0.00003 0.00000 -0.00010 -0.00010 2.62969 R8 2.86206 0.00001 0.00000 0.00012 0.00012 2.86219 R9 2.05504 0.00000 0.00000 -0.00003 -0.00003 2.05501 R10 4.32538 0.00000 0.00000 -0.00038 -0.00038 4.32501 R11 2.05544 0.00000 0.00000 -0.00002 -0.00002 2.05542 R12 2.06635 -0.00001 0.00000 -0.00002 -0.00002 2.06633 R13 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R14 2.94438 0.00001 0.00000 -0.00003 -0.00003 2.94435 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07477 R17 2.64570 0.00001 0.00000 0.00002 0.00002 2.64572 R18 2.64595 0.00000 0.00000 0.00008 0.00008 2.64603 R19 2.64220 0.00005 0.00000 0.00005 0.00005 2.64225 R20 2.04121 -0.00001 0.00000 -0.00004 -0.00004 2.04117 R21 2.79592 0.00000 0.00000 0.00012 0.00012 2.79604 R22 2.04118 0.00000 0.00000 -0.00003 -0.00003 2.04114 R23 2.79580 -0.00001 0.00000 -0.00020 -0.00020 2.79560 R24 2.27174 -0.00001 0.00000 -0.00004 -0.00004 2.27170 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06925 0.00000 0.00000 0.00012 0.00012 2.06937 A2 2.09740 0.00000 0.00000 0.00016 0.00016 2.09755 A3 2.08863 -0.00001 0.00000 -0.00021 -0.00021 2.08842 A4 2.08328 -0.00002 0.00000 -0.00004 -0.00004 2.08325 A5 2.08786 0.00000 0.00000 0.00011 0.00011 2.08797 A6 1.65481 0.00000 0.00000 -0.00025 -0.00025 1.65456 A7 2.02624 0.00001 0.00000 0.00012 0.00012 2.02636 A8 1.73000 0.00001 0.00000 -0.00031 -0.00031 1.72969 A9 1.71699 0.00000 0.00000 0.00011 0.00011 1.71710 A10 2.08306 -0.00002 0.00000 -0.00037 -0.00037 2.08269 A11 2.08767 0.00001 0.00000 0.00035 0.00035 2.08802 A12 1.65512 0.00000 0.00000 0.00014 0.00014 1.65526 A13 2.02636 0.00000 0.00000 -0.00019 -0.00019 2.02617 A14 1.73063 0.00001 0.00000 0.00020 0.00020 1.73083 A15 1.71669 0.00001 0.00000 0.00015 0.00015 1.71684 A16 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A17 2.08857 0.00000 0.00000 -0.00013 -0.00013 2.08844 A18 2.09748 0.00000 0.00000 0.00015 0.00015 2.09762 A19 1.93343 0.00000 0.00000 -0.00006 -0.00006 1.93338 A20 1.85786 -0.00001 0.00000 0.00003 0.00003 1.85790 A21 1.96937 0.00001 0.00000 0.00011 0.00011 1.96948 A22 1.83984 0.00000 0.00000 -0.00007 -0.00007 1.83976 A23 1.94975 -0.00001 0.00000 -0.00009 -0.00009 1.94966 A24 1.90643 0.00000 0.00000 0.00008 0.00008 1.90651 A25 1.96937 0.00001 0.00000 0.00019 0.00019 1.96956 A26 1.93352 0.00000 0.00000 0.00001 0.00001 1.93353 A27 1.85775 0.00000 0.00000 -0.00014 -0.00014 1.85760 A28 1.94970 -0.00001 0.00000 -0.00008 -0.00008 1.94962 A29 1.90645 0.00000 0.00000 0.00001 0.00001 1.90646 A30 1.83990 0.00000 0.00000 0.00000 0.00000 1.83990 A31 1.89921 0.00002 0.00000 0.00010 0.00010 1.89931 A32 1.86708 0.00000 0.00000 0.00013 0.00013 1.86722 A33 1.58933 0.00001 0.00000 0.00022 0.00022 1.58955 A34 1.73316 0.00000 0.00000 0.00003 0.00003 1.73319 A35 2.20569 0.00000 0.00000 -0.00003 -0.00003 2.20566 A36 1.87238 -0.00001 0.00000 -0.00015 -0.00015 1.87224 A37 2.08094 0.00000 0.00000 -0.00003 -0.00003 2.08091 A38 1.86640 0.00001 0.00000 0.00001 0.00001 1.86641 A39 1.58926 0.00000 0.00000 -0.00046 -0.00046 1.58880 A40 1.73333 -0.00001 0.00000 -0.00040 -0.00040 1.73293 A41 2.20584 0.00000 0.00000 0.00017 0.00017 2.20600 A42 1.87236 0.00001 0.00000 0.00022 0.00022 1.87259 A43 2.08114 -0.00001 0.00000 0.00005 0.00005 2.08120 A44 1.88601 -0.00001 0.00000 -0.00002 -0.00002 1.88598 A45 2.12039 0.00001 0.00000 0.00005 0.00005 2.12044 A46 2.27659 0.00000 0.00000 -0.00003 -0.00003 2.27656 A47 1.88601 -0.00001 0.00000 -0.00011 -0.00011 1.88590 A48 2.12030 0.00000 0.00000 -0.00003 -0.00003 2.12027 A49 2.27667 0.00001 0.00000 0.00014 0.00014 2.27682 D1 -0.62112 -0.00001 0.00000 0.00043 0.00043 -0.62069 D2 2.97025 0.00000 0.00000 -0.00009 -0.00009 2.97016 D3 1.18168 0.00000 0.00000 -0.00010 -0.00010 1.18158 D4 2.77285 -0.00001 0.00000 0.00016 0.00016 2.77301 D5 0.08103 0.00000 0.00000 -0.00036 -0.00036 0.08067 D6 -1.70754 0.00000 0.00000 -0.00037 -0.00037 -1.70790 D7 -0.00005 0.00000 0.00000 -0.00024 -0.00024 -0.00029 D8 -2.89052 0.00000 0.00000 -0.00040 -0.00040 -2.89092 D9 2.89046 0.00000 0.00000 0.00009 0.00009 2.89055 D10 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D11 2.78833 0.00000 0.00000 -0.00080 -0.00080 2.78753 D12 -1.50332 0.00000 0.00000 -0.00090 -0.00090 -1.50422 D13 0.58757 0.00001 0.00000 -0.00072 -0.00072 0.58685 D14 -0.78762 -0.00001 0.00000 -0.00030 -0.00030 -0.78792 D15 1.20392 -0.00001 0.00000 -0.00040 -0.00040 1.20352 D16 -2.98838 0.00000 0.00000 -0.00022 -0.00022 -2.98860 D17 1.02855 0.00001 0.00000 -0.00031 -0.00031 1.02825 D18 3.02009 0.00000 0.00000 -0.00040 -0.00040 3.01969 D19 -1.17221 0.00001 0.00000 -0.00022 -0.00022 -1.17243 D20 -1.01530 0.00000 0.00000 -0.00001 -0.00001 -1.01531 D21 1.23170 0.00000 0.00000 -0.00002 -0.00002 1.23168 D22 -2.95927 0.00000 0.00000 -0.00010 -0.00010 -2.95937 D23 1.09290 -0.00002 0.00000 -0.00017 -0.00017 1.09273 D24 -2.94329 -0.00001 0.00000 -0.00017 -0.00017 -2.94346 D25 -0.85107 -0.00002 0.00000 -0.00026 -0.00026 -0.85133 D26 -3.12574 0.00000 0.00000 -0.00009 -0.00009 -3.12583 D27 -0.87874 0.00000 0.00000 -0.00010 -0.00010 -0.87884 D28 1.21348 -0.00001 0.00000 -0.00018 -0.00018 1.21330 D29 0.62150 0.00001 0.00000 0.00027 0.00027 0.62177 D30 -2.77253 0.00001 0.00000 0.00039 0.00039 -2.77214 D31 -2.97054 0.00000 0.00000 -0.00029 -0.00029 -2.97084 D32 -0.08139 0.00000 0.00000 -0.00017 -0.00017 -0.08156 D33 -1.18217 0.00001 0.00000 0.00004 0.00004 -1.18213 D34 1.70698 0.00000 0.00000 0.00016 0.00016 1.70714 D35 -0.58859 -0.00001 0.00000 -0.00061 -0.00061 -0.58920 D36 -2.78935 0.00000 0.00000 -0.00066 -0.00066 -2.79000 D37 1.50224 0.00000 0.00000 -0.00058 -0.00058 1.50166 D38 2.98808 0.00000 0.00000 -0.00020 -0.00020 2.98788 D39 0.78733 0.00000 0.00000 -0.00025 -0.00025 0.78708 D40 -1.20427 0.00001 0.00000 -0.00017 -0.00018 -1.20445 D41 1.17187 -0.00001 0.00000 -0.00043 -0.00043 1.17145 D42 -1.02889 -0.00001 0.00000 -0.00048 -0.00048 -1.02936 D43 -3.02048 -0.00001 0.00000 -0.00040 -0.00040 -3.02088 D44 1.01550 0.00000 0.00000 -0.00015 -0.00015 1.01535 D45 -1.23156 -0.00001 0.00000 -0.00024 -0.00024 -1.23180 D46 2.95962 -0.00001 0.00000 -0.00026 -0.00026 2.95936 D47 -1.09267 0.00002 0.00000 0.00016 0.00016 -1.09251 D48 2.94346 0.00001 0.00000 0.00007 0.00007 2.94353 D49 0.85146 0.00001 0.00000 0.00005 0.00005 0.85150 D50 3.12576 0.00001 0.00000 0.00026 0.00026 3.12602 D51 0.87870 0.00001 0.00000 0.00017 0.00017 0.87887 D52 -1.21330 0.00000 0.00000 0.00015 0.00015 -1.21315 D53 0.00064 0.00000 0.00000 0.00078 0.00078 0.00143 D54 2.19270 0.00000 0.00000 0.00088 0.00088 2.19358 D55 -2.06190 -0.00001 0.00000 0.00084 0.00084 -2.06106 D56 -2.19134 0.00000 0.00000 0.00085 0.00085 -2.19049 D57 0.00072 0.00000 0.00000 0.00095 0.00095 0.00166 D58 2.02931 0.00000 0.00000 0.00090 0.00090 2.03021 D59 2.06331 0.00000 0.00000 0.00094 0.00094 2.06425 D60 -2.02782 0.00000 0.00000 0.00104 0.00104 -2.02678 D61 0.00077 0.00000 0.00000 0.00100 0.00100 0.00177 D62 -0.12331 0.00000 0.00000 0.00025 0.00025 -0.12306 D63 3.03769 0.00000 0.00000 0.00011 0.00011 3.03779 D64 0.12319 0.00000 0.00000 -0.00043 -0.00043 0.12277 D65 -3.03765 0.00000 0.00000 -0.00046 -0.00046 -3.03811 D66 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D67 -1.82188 -0.00001 0.00000 0.00063 0.00063 -1.82125 D68 1.84605 -0.00001 0.00000 -0.00025 -0.00025 1.84579 D69 1.82230 0.00001 0.00000 0.00049 0.00049 1.82279 D70 0.00050 0.00000 0.00000 0.00102 0.00102 0.00153 D71 -2.61475 0.00000 0.00000 0.00014 0.00014 -2.61461 D72 -1.84633 0.00001 0.00000 0.00007 0.00007 -1.84625 D73 2.61506 0.00000 0.00000 0.00060 0.00060 2.61567 D74 -0.00019 0.00000 0.00000 -0.00028 -0.00028 -0.00047 D75 -1.86476 0.00000 0.00000 -0.00008 -0.00008 -1.86484 D76 1.25509 0.00000 0.00000 0.00007 0.00007 1.25517 D77 0.07516 0.00000 0.00000 0.00003 0.00003 0.07519 D78 -3.08816 0.00000 0.00000 0.00019 0.00019 -3.08798 D79 2.73421 0.00000 0.00000 -0.00035 -0.00035 2.73385 D80 -0.42912 0.00000 0.00000 -0.00020 -0.00020 -0.42932 D81 1.86441 0.00001 0.00000 0.00036 0.00036 1.86477 D82 -1.25561 0.00001 0.00000 0.00040 0.00040 -1.25521 D83 -0.07484 0.00000 0.00000 0.00045 0.00045 -0.07439 D84 3.08833 0.00000 0.00000 0.00048 0.00048 3.08881 D85 -2.73450 0.00000 0.00000 -0.00040 -0.00040 -2.73490 D86 0.42867 0.00000 0.00000 -0.00036 -0.00036 0.42830 Item Value Threshold Converged? Maximum Force 0.000100 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.001500 0.000060 NO RMS Displacement 0.000299 0.000040 NO Predicted change in Energy=-6.715220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863443 1.181347 0.611077 2 6 0 0.453998 0.973497 0.214321 3 6 0 -0.525402 3.526176 0.209691 4 6 0 -1.366322 2.491656 0.608557 5 1 0 -1.407883 0.396926 1.131952 6 1 0 -2.296479 2.712174 1.127429 7 6 0 1.039591 1.825890 -0.892157 8 1 0 2.132332 1.812671 -0.854879 9 1 0 0.773929 1.334113 -1.837161 10 6 0 0.480633 3.280257 -0.895497 11 1 0 1.283288 4.022045 -0.861642 12 1 0 -0.046100 3.463088 -1.841310 13 1 0 -0.838113 4.558097 0.350856 14 1 0 0.911845 -0.002069 0.359974 15 8 0 3.054364 3.439092 1.213882 16 6 0 0.867833 3.350170 2.016912 17 6 0 1.369379 2.045005 2.020372 18 1 0 0.103392 3.744415 2.670293 19 1 0 1.063822 1.242743 2.675873 20 6 0 1.960336 4.239406 1.564235 21 8 0 1.997700 5.436133 1.456683 22 6 0 2.776651 2.113529 1.569359 23 8 0 3.605652 1.249069 1.466358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391498 0.000000 3 C 2.402832 2.734120 0.000000 4 C 1.403497 2.402871 1.391571 0.000000 5 H 1.087678 2.154317 3.379577 2.159528 0.000000 6 H 2.159547 3.379628 2.154428 1.087681 2.479918 7 C 2.509319 1.514524 2.560125 2.912697 3.482683 8 H 3.394446 2.159678 3.336609 3.852693 4.299414 9 H 2.949269 2.107362 3.268486 3.449944 3.801875 10 C 2.912340 2.559989 1.514604 2.509046 3.998830 11 H 3.853170 3.337524 2.159861 3.394703 4.935413 12 H 3.447983 3.267074 2.107206 2.947628 4.482865 13 H 3.386856 3.812813 1.087464 2.148393 4.272012 14 H 2.148295 1.087460 3.812712 3.386813 2.477153 15 O 4.561798 3.720240 3.718965 4.561416 5.401217 16 C 3.110865 3.011507 2.288696 2.777041 3.831931 17 C 2.778041 2.290824 3.010420 3.110752 3.349424 18 H 3.427018 3.719235 2.549033 2.824928 3.981975 19 H 2.825155 2.550219 3.717761 3.426248 3.034539 20 C 4.270124 3.841547 2.919311 3.877447 5.128003 21 O 5.196575 4.882787 3.401319 4.550374 6.090735 22 C 3.877828 2.920706 3.840289 4.269701 4.544049 23 O 4.550703 3.402420 4.881601 5.196188 5.096421 6 7 8 9 10 6 H 0.000000 7 C 3.999199 0.000000 8 H 4.934878 1.093457 0.000000 9 H 4.485003 1.097932 1.743318 0.000000 10 C 3.482428 1.558085 2.209880 2.181794 0.000000 11 H 4.299640 2.209846 2.366909 2.904490 1.093458 12 H 3.800196 2.181750 2.905596 2.281446 1.097923 13 H 2.477364 3.540594 4.220747 4.216653 2.219316 14 H 4.271937 2.219366 2.501747 2.575230 3.540595 15 O 5.400686 3.331236 2.788397 4.352032 3.331486 16 C 3.348297 3.288710 3.494288 4.350538 2.938868 17 C 3.831577 2.939319 2.983813 3.967428 3.289075 18 H 3.034029 4.153102 4.502785 5.155222 3.615607 19 H 3.981021 3.615450 3.732659 4.523258 4.152861 20 C 4.543535 3.564644 3.430851 4.627935 3.026511 21 O 5.095914 4.412356 4.300108 5.401259 3.532995 22 C 5.127410 3.026413 2.526379 4.027749 3.564894 23 O 6.090214 3.532702 2.806503 4.351911 4.412463 11 12 13 14 15 11 H 0.000000 12 H 1.743403 0.000000 13 H 2.501569 2.575251 0.000000 14 H 4.221826 4.215521 4.884419 0.000000 15 O 2.790043 4.352890 4.141058 4.142601 0.000000 16 C 2.984978 3.966598 2.673029 3.739638 2.331026 17 C 3.496013 4.350532 3.738441 2.675214 2.330897 18 H 3.734140 4.522837 2.632166 4.475188 3.304934 19 H 4.504076 5.154299 4.473772 2.633636 3.305091 20 C 2.527947 4.028174 3.066785 4.532073 1.400052 21 O 2.807964 4.352791 3.167908 5.652955 2.272370 22 C 3.432540 4.628379 4.530694 3.068529 1.400217 23 O 4.301437 5.401651 5.651642 3.169547 2.272414 16 17 18 19 20 16 C 0.000000 17 C 1.398220 0.000000 18 H 1.080141 2.216555 0.000000 19 H 2.216730 1.080125 2.679705 0.000000 20 C 1.479601 2.317906 2.217345 3.319558 0.000000 21 O 2.437560 3.494608 2.814812 4.465767 1.202132 22 C 2.318010 1.479365 3.319361 2.217301 2.277224 23 O 3.494766 2.437490 4.465651 2.814936 3.414493 21 22 23 21 O 0.000000 22 C 3.414551 0.000000 23 O 4.485210 1.202141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334008 -0.701156 -0.700354 2 6 0 1.411141 -1.366943 0.100465 3 6 0 1.409286 1.367176 0.099952 4 6 0 2.333235 0.702340 -0.700536 5 1 0 2.872343 -1.239158 -1.477395 6 1 0 2.871035 1.240760 -1.477663 7 6 0 1.033239 -0.779015 1.444085 8 1 0 0.077847 -1.183439 1.789506 9 1 0 1.780172 -1.140751 2.162898 10 6 0 1.033270 0.779069 1.444112 11 1 0 0.078449 1.183469 1.791143 12 1 0 1.781497 1.140694 2.161621 13 1 0 1.283084 2.442291 -0.003869 14 1 0 1.285791 -2.442127 -0.003623 15 8 0 -2.035386 -0.000430 0.407515 16 6 0 -0.413001 0.699251 -1.113010 17 6 0 -0.413141 -0.698969 -1.113486 18 1 0 -0.126826 1.340100 -1.934059 19 1 0 -0.125917 -1.339605 -1.934314 20 6 0 -1.486168 1.138336 -0.193915 21 8 0 -1.877465 2.242230 0.077058 22 6 0 -1.485676 -1.138888 -0.194431 23 8 0 -1.876479 -2.242980 0.076484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960738 0.8578809 0.6607334 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2287843562 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000007 -0.000096 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335337 A.U. after 10 cycles NFock= 10 Conv=0.57D-09 -V/T= 2.0092 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 -0.000043036 0.000109661 -0.000026347 2 6 -0.000006021 0.000046613 0.000018075 3 6 0.000018406 -0.000026961 -0.000015433 4 6 0.000041666 -0.000106828 -0.000002316 5 1 0.000002066 -0.000005522 0.000002685 6 1 0.000003675 0.000003821 0.000008756 7 6 -0.000003041 -0.000008992 -0.000010115 8 1 -0.000001113 -0.000001281 -0.000008889 9 1 -0.000006293 0.000000689 0.000000450 10 6 -0.000009294 0.000001196 -0.000008383 11 1 0.000002706 -0.000003173 0.000006316 12 1 0.000004248 0.000002865 -0.000002813 13 1 -0.000013097 -0.000001362 0.000005140 14 1 0.000000627 -0.000004917 0.000002288 15 8 0.000003386 0.000001141 -0.000010539 16 6 0.000035351 -0.000028536 0.000010241 17 6 -0.000038224 -0.000002578 0.000002120 18 1 -0.000005614 -0.000001919 0.000003989 19 1 -0.000003728 0.000006514 0.000014587 20 6 0.000003299 -0.000024274 0.000007728 21 8 0.000000669 0.000010339 -0.000004284 22 6 0.000010403 0.000038826 0.000003830 23 8 0.000002958 -0.000005323 0.000002913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109661 RMS 0.000023790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115518 RMS 0.000011709 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02481 -0.00382 0.00261 0.00523 0.00962 Eigenvalues --- 0.01305 0.01328 0.01473 0.01722 0.02308 Eigenvalues --- 0.02571 0.02697 0.03062 0.03166 0.03466 Eigenvalues --- 0.03584 0.03928 0.04045 0.04154 0.04366 Eigenvalues --- 0.04538 0.04748 0.04821 0.05071 0.06243 Eigenvalues --- 0.06449 0.06900 0.07092 0.07842 0.08990 Eigenvalues --- 0.10172 0.10653 0.11382 0.11831 0.12044 Eigenvalues --- 0.13359 0.14763 0.17462 0.18127 0.20006 Eigenvalues --- 0.20769 0.21779 0.24137 0.24835 0.25219 Eigenvalues --- 0.26038 0.27238 0.28118 0.28433 0.28974 Eigenvalues --- 0.29027 0.29317 0.29374 0.29525 0.29586 Eigenvalues --- 0.29763 0.29817 0.29916 0.35686 0.37516 Eigenvalues --- 0.39419 0.75136 0.76115 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D30 1 0.59816 0.56063 -0.15133 0.14285 -0.12692 D80 R19 D29 D12 D79 1 0.12681 -0.12267 -0.11759 -0.11641 0.11218 RFO step: Lambda0=1.852762128D-10 Lambda=-3.81634978D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.04678406 RMS(Int)= 0.00163628 Iteration 2 RMS(Cart)= 0.00189693 RMS(Int)= 0.00057166 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00057166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62955 -0.00001 0.00000 -0.00719 -0.00680 2.62275 R2 2.65222 -0.00012 0.00000 -0.04291 -0.04224 2.60998 R3 2.05541 0.00000 0.00000 0.00181 0.00181 2.05723 R4 2.86204 0.00000 0.00000 -0.00834 -0.00888 2.85315 R5 2.05500 0.00000 0.00000 0.00190 0.00190 2.05690 R6 4.32903 0.00001 0.00000 0.19019 0.18999 4.51902 R7 2.62969 0.00000 0.00000 0.00823 0.00848 2.63817 R8 2.86219 -0.00001 0.00000 0.00244 0.00246 2.86465 R9 2.05501 0.00000 0.00000 0.00144 0.00144 2.05645 R10 4.32501 0.00001 0.00000 -0.17336 -0.17315 4.15186 R11 2.05542 0.00000 0.00000 0.00074 0.00074 2.05616 R12 2.06633 0.00000 0.00000 -0.00018 -0.00018 2.06616 R13 2.07479 0.00000 0.00000 0.00085 0.00085 2.07564 R14 2.94435 -0.00002 0.00000 -0.00054 -0.00120 2.94315 R15 2.06634 0.00000 0.00000 0.00076 0.00076 2.06709 R16 2.07477 0.00000 0.00000 -0.00044 -0.00044 2.07434 R17 2.64572 -0.00001 0.00000 -0.01279 -0.01304 2.63268 R18 2.64603 -0.00001 0.00000 0.00433 0.00415 2.65018 R19 2.64225 -0.00005 0.00000 -0.00492 -0.00464 2.63761 R20 2.04117 0.00001 0.00000 0.00327 0.00327 2.04444 R21 2.79604 0.00000 0.00000 0.01480 0.01485 2.81089 R22 2.04114 0.00001 0.00000 0.00021 0.00021 2.04135 R23 2.79560 0.00002 0.00000 -0.00442 -0.00431 2.79128 R24 2.27170 0.00001 0.00000 0.00086 0.00086 2.27256 R25 2.27172 0.00001 0.00000 0.00221 0.00221 2.27393 A1 2.06937 0.00001 0.00000 0.00899 0.00880 2.07817 A2 2.09755 -0.00001 0.00000 -0.01639 -0.01634 2.08121 A3 2.08842 0.00000 0.00000 0.00958 0.00973 2.09815 A4 2.08325 0.00000 0.00000 0.02473 0.02322 2.10647 A5 2.08797 0.00000 0.00000 -0.00732 -0.00753 2.08044 A6 1.65456 -0.00001 0.00000 -0.02965 -0.02908 1.62548 A7 2.02636 -0.00001 0.00000 0.00598 0.00604 2.03240 A8 1.72969 0.00002 0.00000 -0.03318 -0.03322 1.69647 A9 1.71710 -0.00001 0.00000 0.00939 0.00950 1.72659 A10 2.08269 0.00000 0.00000 -0.01941 -0.02209 2.06060 A11 2.08802 0.00000 0.00000 -0.01156 -0.01178 2.07624 A12 1.65526 -0.00001 0.00000 0.02190 0.02245 1.67771 A13 2.02617 0.00000 0.00000 -0.00276 -0.00351 2.02266 A14 1.73083 0.00002 0.00000 0.06617 0.06669 1.79752 A15 1.71684 -0.00001 0.00000 -0.01108 -0.01118 1.70566 A16 2.06923 0.00001 0.00000 -0.00819 -0.00850 2.06073 A17 2.08844 0.00000 0.00000 0.00895 0.00920 2.09764 A18 2.09762 -0.00001 0.00000 -0.00119 -0.00106 2.09657 A19 1.93338 0.00001 0.00000 -0.00134 -0.00067 1.93271 A20 1.85790 0.00000 0.00000 0.01428 0.01529 1.87319 A21 1.96948 -0.00001 0.00000 -0.01030 -0.01296 1.95651 A22 1.83976 0.00000 0.00000 -0.00861 -0.00902 1.83074 A23 1.94966 0.00000 0.00000 0.00088 0.00158 1.95124 A24 1.90651 0.00000 0.00000 0.00609 0.00697 1.91348 A25 1.96956 -0.00001 0.00000 -0.00410 -0.00634 1.96322 A26 1.93353 0.00001 0.00000 0.00762 0.00859 1.94213 A27 1.85760 0.00000 0.00000 -0.00964 -0.00922 1.84838 A28 1.94962 0.00000 0.00000 -0.00303 -0.00258 1.94704 A29 1.90646 0.00000 0.00000 0.00145 0.00225 1.90871 A30 1.83990 0.00000 0.00000 0.00813 0.00782 1.84772 A31 1.89931 -0.00002 0.00000 -0.00340 -0.00352 1.89579 A32 1.86722 0.00000 0.00000 0.04287 0.04288 1.91009 A33 1.58955 0.00000 0.00000 0.03456 0.03526 1.62481 A34 1.73319 0.00000 0.00000 -0.00256 -0.00259 1.73060 A35 2.20566 -0.00001 0.00000 -0.02077 -0.02309 2.18257 A36 1.87224 0.00001 0.00000 -0.00609 -0.00625 1.86599 A37 2.08091 0.00000 0.00000 -0.01454 -0.01569 2.06522 A38 1.86641 -0.00001 0.00000 -0.05269 -0.05328 1.81313 A39 1.58880 0.00001 0.00000 -0.00919 -0.00933 1.57947 A40 1.73293 0.00001 0.00000 0.00049 0.00064 1.73357 A41 2.20600 -0.00001 0.00000 0.00245 0.00085 2.20685 A42 1.87259 -0.00001 0.00000 0.00223 0.00197 1.87456 A43 2.08120 0.00001 0.00000 0.02929 0.02885 2.11005 A44 1.88598 0.00001 0.00000 0.00322 0.00334 1.88933 A45 2.12044 -0.00001 0.00000 0.00543 0.00536 2.12581 A46 2.27656 0.00000 0.00000 -0.00870 -0.00876 2.26780 A47 1.88590 0.00001 0.00000 0.00290 0.00309 1.88899 A48 2.12027 0.00000 0.00000 -0.00656 -0.00667 2.11360 A49 2.27682 -0.00001 0.00000 0.00354 0.00344 2.28025 D1 -0.62069 -0.00001 0.00000 0.02363 0.02433 -0.59636 D2 2.97016 0.00000 0.00000 -0.03583 -0.03533 2.93482 D3 1.18158 0.00001 0.00000 -0.02744 -0.02771 1.15387 D4 2.77301 -0.00001 0.00000 0.01248 0.01300 2.78601 D5 0.08067 0.00000 0.00000 -0.04697 -0.04666 0.03401 D6 -1.70790 0.00001 0.00000 -0.03858 -0.03904 -1.74695 D7 -0.00029 0.00000 0.00000 0.00075 0.00074 0.00045 D8 -2.89092 0.00001 0.00000 0.00288 0.00253 -2.88839 D9 2.89055 0.00000 0.00000 0.00799 0.00833 2.89888 D10 -0.00008 0.00000 0.00000 0.01012 0.01012 0.01004 D11 2.78753 0.00001 0.00000 -0.11223 -0.11288 2.67465 D12 -1.50422 0.00001 0.00000 -0.11520 -0.11546 -1.61967 D13 0.58685 0.00001 0.00000 -0.10434 -0.10451 0.48233 D14 -0.78792 0.00000 0.00000 -0.05839 -0.05836 -0.84628 D15 1.20352 0.00000 0.00000 -0.06136 -0.06094 1.14259 D16 -2.98860 0.00000 0.00000 -0.05050 -0.04999 -3.03859 D17 1.02825 0.00000 0.00000 -0.06395 -0.06391 0.96434 D18 3.01969 0.00000 0.00000 -0.06693 -0.06648 2.95321 D19 -1.17243 0.00000 0.00000 -0.05607 -0.05554 -1.22797 D20 -1.01531 0.00000 0.00000 -0.00953 -0.00955 -1.02486 D21 1.23168 0.00000 0.00000 -0.02470 -0.02454 1.20714 D22 -2.95937 0.00001 0.00000 0.00339 0.00310 -2.95626 D23 1.09273 0.00000 0.00000 0.00255 0.00259 1.09532 D24 -2.94346 0.00000 0.00000 -0.01262 -0.01240 -2.95586 D25 -0.85133 0.00001 0.00000 0.01547 0.01524 -0.83609 D26 -3.12583 0.00000 0.00000 0.00283 0.00289 -3.12294 D27 -0.87884 0.00000 0.00000 -0.01234 -0.01209 -0.89093 D28 1.21330 0.00001 0.00000 0.01575 0.01555 1.22885 D29 0.62177 0.00001 0.00000 0.04248 0.04169 0.66346 D30 -2.77214 0.00001 0.00000 0.04183 0.04141 -2.73072 D31 -2.97084 0.00000 0.00000 -0.04136 -0.04170 -3.01254 D32 -0.08156 0.00000 0.00000 -0.04201 -0.04197 -0.12353 D33 -1.18213 -0.00001 0.00000 -0.04361 -0.04399 -1.22613 D34 1.70714 -0.00001 0.00000 -0.04426 -0.04426 1.66287 D35 -0.58920 0.00000 0.00000 -0.11762 -0.11773 -0.70693 D36 -2.79000 0.00000 0.00000 -0.11647 -0.11619 -2.90620 D37 1.50166 0.00000 0.00000 -0.12453 -0.12454 1.37712 D38 2.98788 0.00000 0.00000 -0.03464 -0.03498 2.95291 D39 0.78708 0.00001 0.00000 -0.03350 -0.03344 0.75364 D40 -1.20445 0.00000 0.00000 -0.04156 -0.04178 -1.24623 D41 1.17145 0.00000 0.00000 -0.05718 -0.05789 1.11355 D42 -1.02936 0.00000 0.00000 -0.05604 -0.05636 -1.08572 D43 -3.02088 0.00000 0.00000 -0.06409 -0.06470 -3.08558 D44 1.01535 0.00000 0.00000 -0.00436 -0.00413 1.01122 D45 -1.23180 0.00000 0.00000 -0.00753 -0.00807 -1.23987 D46 2.95936 0.00000 0.00000 0.00069 0.00099 2.96036 D47 -1.09251 -0.00001 0.00000 -0.00244 -0.00265 -1.09516 D48 2.94353 0.00000 0.00000 -0.00561 -0.00659 2.93694 D49 0.85150 0.00000 0.00000 0.00262 0.00247 0.85398 D50 3.12602 -0.00001 0.00000 -0.01345 -0.01346 3.11256 D51 0.87887 0.00000 0.00000 -0.01662 -0.01740 0.86147 D52 -1.21315 0.00000 0.00000 -0.00839 -0.00834 -1.22149 D53 0.00143 0.00000 0.00000 0.14108 0.14064 0.14207 D54 2.19358 0.00000 0.00000 0.14564 0.14510 2.33868 D55 -2.06106 0.00000 0.00000 0.15473 0.15456 -1.90650 D56 -2.19049 0.00000 0.00000 0.15032 0.15043 -2.04006 D57 0.00166 0.00000 0.00000 0.15488 0.15489 0.15655 D58 2.03021 0.00000 0.00000 0.16396 0.16434 2.19456 D59 2.06425 0.00000 0.00000 0.15659 0.15626 2.22052 D60 -2.02678 0.00000 0.00000 0.16115 0.16072 -1.86606 D61 0.00177 0.00000 0.00000 0.17023 0.17018 0.17195 D62 -0.12306 0.00000 0.00000 -0.01379 -0.01369 -0.13675 D63 3.03779 0.00000 0.00000 -0.01109 -0.01106 3.02674 D64 0.12277 0.00000 0.00000 0.00181 0.00172 0.12448 D65 -3.03811 0.00000 0.00000 -0.00391 -0.00416 -3.04227 D66 0.00001 0.00000 0.00000 0.01272 0.01241 0.01242 D67 -1.82125 0.00000 0.00000 0.06800 0.06801 -1.75324 D68 1.84579 0.00001 0.00000 -0.00740 -0.00738 1.83841 D69 1.82279 0.00000 0.00000 0.08455 0.08358 1.90637 D70 0.00153 0.00000 0.00000 0.13983 0.13918 0.14070 D71 -2.61461 0.00000 0.00000 0.06443 0.06379 -2.55083 D72 -1.84625 0.00000 0.00000 0.00051 0.00023 -1.84602 D73 2.61567 0.00000 0.00000 0.05579 0.05583 2.67150 D74 -0.00047 0.00000 0.00000 -0.01961 -0.01956 -0.02003 D75 -1.86484 0.00000 0.00000 -0.02232 -0.02229 -1.88714 D76 1.25517 0.00000 0.00000 -0.02511 -0.02497 1.23019 D77 0.07519 0.00000 0.00000 0.02152 0.02148 0.09667 D78 -3.08798 0.00000 0.00000 0.01873 0.01880 -3.06918 D79 2.73385 0.00000 0.00000 -0.05789 -0.05817 2.67568 D80 -0.42932 0.00000 0.00000 -0.06068 -0.06086 -0.49018 D81 1.86477 -0.00001 0.00000 -0.04469 -0.04510 1.81967 D82 -1.25521 -0.00001 0.00000 -0.03813 -0.03832 -1.29353 D83 -0.07439 -0.00001 0.00000 0.01179 0.01193 -0.06246 D84 3.08881 0.00000 0.00000 0.01835 0.01871 3.10752 D85 -2.73490 0.00000 0.00000 -0.04847 -0.04908 -2.78398 D86 0.42830 0.00001 0.00000 -0.04191 -0.04230 0.38600 Item Value Threshold Converged? Maximum Force 0.000116 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.203812 0.000060 NO RMS Displacement 0.046909 0.000040 NO Predicted change in Energy=-9.512728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878779 1.194012 0.580830 2 6 0 0.422102 0.961220 0.156821 3 6 0 -0.475415 3.518884 0.259206 4 6 0 -1.344155 2.493202 0.636360 5 1 0 -1.429587 0.393329 1.071392 6 1 0 -2.258752 2.724009 1.178712 7 6 0 1.055898 1.833482 -0.900075 8 1 0 2.143452 1.848495 -0.788518 9 1 0 0.878333 1.352005 -1.871203 10 6 0 0.455748 3.270616 -0.910951 11 1 0 1.238647 4.032717 -0.963836 12 1 0 -0.153952 3.403546 -1.814014 13 1 0 -0.782061 4.551834 0.411595 14 1 0 0.856422 -0.027382 0.293906 15 8 0 3.057673 3.435902 1.218134 16 6 0 0.858283 3.347270 1.996709 17 6 0 1.376671 2.052807 2.058357 18 1 0 0.121586 3.754580 2.676285 19 1 0 1.034290 1.254364 2.700366 20 6 0 1.960933 4.233561 1.537154 21 8 0 1.987012 5.428684 1.405963 22 6 0 2.784074 2.118913 1.614933 23 8 0 3.622580 1.259379 1.537053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387901 0.000000 3 C 2.381423 2.712502 0.000000 4 C 1.381142 2.386754 1.396058 0.000000 5 H 1.088638 2.141890 3.367370 2.146163 0.000000 6 H 2.145385 3.367294 2.158149 1.088074 2.476106 7 C 2.518924 1.509823 2.555275 2.925084 3.484014 8 H 3.381915 2.154987 3.278168 3.822215 4.282917 9 H 3.020740 2.115121 3.326656 3.539725 3.860624 10 C 2.884209 2.544520 1.515906 2.497638 3.970259 11 H 3.863643 3.369972 2.167456 3.406112 4.950431 12 H 3.338067 3.190766 2.101163 2.872219 4.360530 13 H 3.363475 3.795713 1.088228 2.145795 4.260022 14 H 2.141273 1.088467 3.788271 3.363504 2.450983 15 O 4.574701 3.767847 3.661849 4.539080 5.423494 16 C 3.107831 3.044450 2.197070 2.725934 3.849197 17 C 2.829783 2.391361 2.969267 3.101439 3.406325 18 H 3.456613 3.773709 2.500847 2.810831 4.034827 19 H 2.855855 2.632552 3.656025 3.384058 3.076626 20 C 4.268182 3.870599 2.842482 3.842381 5.143923 21 O 5.179387 4.895665 3.320532 4.506220 6.094250 22 C 3.916798 3.007533 3.797655 4.259105 4.585631 23 O 4.602268 3.498142 4.850960 5.196348 5.146967 6 7 8 9 10 6 H 0.000000 7 C 4.012642 0.000000 8 H 4.900604 1.093364 0.000000 9 H 4.585377 1.098381 1.737595 0.000000 10 C 3.469003 1.557450 2.210376 2.186717 0.000000 11 H 4.305233 2.207736 2.370703 2.852957 1.093858 12 H 3.721339 2.182687 2.957684 2.297325 1.097692 13 H 2.471847 3.533838 4.160161 4.266964 2.218743 14 H 4.249393 2.219954 2.519326 2.567272 3.533980 15 O 5.364021 3.325908 2.717041 4.316961 3.366057 16 C 3.282297 3.274440 3.414011 4.352267 2.936392 17 C 3.800078 2.983843 2.955401 4.022550 3.338855 18 H 2.995131 4.165802 4.441393 5.198527 3.635128 19 H 3.914002 3.646782 3.708847 4.575270 4.176314 20 C 4.495884 3.538298 3.336256 4.592634 3.030852 21 O 5.039189 4.371528 4.202139 5.346803 3.517118 22 C 5.097698 3.064853 2.502018 4.046374 3.623205 23 O 6.071541 3.585672 2.818361 4.376721 4.479579 11 12 13 14 15 11 H 0.000000 12 H 1.748712 0.000000 13 H 2.498910 2.581942 0.000000 14 H 4.267601 4.151560 4.864946 0.000000 15 O 2.902763 4.416957 4.079139 4.206429 0.000000 16 C 3.062570 3.943272 2.579591 3.779923 2.334814 17 C 3.615625 4.377507 3.690134 2.776894 2.333387 18 H 3.817809 4.512421 2.565349 4.529786 3.293687 19 H 4.602975 5.139118 4.405782 2.732318 3.324184 20 C 2.610936 4.048703 2.981979 4.573976 1.393152 21 O 2.850389 4.364994 3.070082 5.681863 2.269972 22 C 3.563851 4.694673 4.481568 3.172939 1.402415 23 O 4.430461 5.485372 5.613180 3.294359 2.271141 16 17 18 19 20 16 C 0.000000 17 C 1.395765 0.000000 18 H 1.081873 2.202977 0.000000 19 H 2.215032 1.080237 2.661708 0.000000 20 C 1.487461 2.317046 2.215907 3.329767 0.000000 21 O 2.440347 3.492088 2.810010 4.473042 1.202584 22 C 2.315877 1.477084 3.300110 2.233238 2.270539 23 O 3.494554 2.438318 4.447566 2.837704 3.406880 21 22 23 21 O 0.000000 22 C 3.410800 0.000000 23 O 4.480555 1.203310 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346799 -0.709772 -0.681415 2 6 0 1.457969 -1.374148 0.152164 3 6 0 1.362154 1.334412 0.041746 4 6 0 2.304990 0.669310 -0.744179 5 1 0 2.897986 -1.275821 -1.430357 6 1 0 2.815124 1.196100 -1.548020 7 6 0 1.026981 -0.762238 1.463417 8 1 0 0.038355 -1.127323 1.754582 9 1 0 1.706905 -1.139078 2.239390 10 6 0 1.082110 0.793878 1.430043 11 1 0 0.176180 1.237309 1.853348 12 1 0 1.909902 1.142308 2.061141 13 1 0 1.232912 2.407433 -0.085383 14 1 0 1.352172 -2.453786 0.063019 15 8 0 -2.033440 0.016873 0.420119 16 6 0 -0.396982 0.687147 -1.104378 17 6 0 -0.447157 -0.707476 -1.130275 18 1 0 -0.150541 1.315828 -1.949645 19 1 0 -0.134690 -1.345826 -1.943776 20 6 0 -1.465502 1.141418 -0.174623 21 8 0 -1.827754 2.254744 0.100124 22 6 0 -1.518232 -1.128316 -0.204278 23 8 0 -1.934191 -2.224422 0.066804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984226 0.8538757 0.6612833 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3409634710 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004301 -0.002889 0.004442 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678252865 A.U. after 15 cycles NFock= 15 Conv=0.60D-09 -V/T= 2.0091 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 0.003023873 -0.017535443 0.000896433 2 6 0.004229034 -0.003347784 0.000891658 3 6 -0.002293406 0.004438263 0.000943900 4 6 -0.005906892 0.015043971 0.000598309 5 1 -0.000256300 0.000675704 0.000127288 6 1 0.000056178 -0.000119190 -0.000171127 7 6 0.000631247 0.001236306 0.000380659 8 1 0.000252852 -0.000253905 -0.000034590 9 1 -0.000976518 0.000138881 0.000159670 10 6 0.001331816 -0.000709219 0.000366835 11 1 -0.000089891 -0.000086864 0.000660683 12 1 0.000382072 0.000142791 -0.000163440 13 1 0.000492621 -0.000169402 -0.000337096 14 1 0.000161560 0.000673963 -0.000483279 15 8 -0.000759381 0.000648057 0.000539921 16 6 -0.001350577 0.004282324 0.000202664 17 6 0.002212986 -0.002001225 -0.003599570 18 1 -0.000312306 0.000478773 -0.001171844 19 1 0.001523845 -0.000208264 -0.000359447 20 6 -0.000536669 0.002490582 0.000150366 21 8 -0.000040860 -0.000974211 0.000011241 22 6 -0.001317938 -0.005716968 0.000081178 23 8 -0.000457348 0.000872859 0.000309587 ------------------------------------------------------------------- Cartesian Forces: Max 0.017535443 RMS 0.003259746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016406314 RMS 0.001616960 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 37 39 40 41 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02470 0.00081 0.00270 0.00477 0.01031 Eigenvalues --- 0.01220 0.01318 0.01448 0.01671 0.02303 Eigenvalues --- 0.02564 0.02710 0.03048 0.03105 0.03491 Eigenvalues --- 0.03606 0.03954 0.04044 0.04154 0.04370 Eigenvalues --- 0.04529 0.04697 0.04832 0.05022 0.06251 Eigenvalues --- 0.06511 0.06905 0.07097 0.07848 0.09159 Eigenvalues --- 0.10193 0.10724 0.11375 0.11838 0.12062 Eigenvalues --- 0.13181 0.14753 0.17645 0.18107 0.20061 Eigenvalues --- 0.20789 0.22030 0.24068 0.25002 0.25616 Eigenvalues --- 0.26005 0.27245 0.28182 0.28431 0.28977 Eigenvalues --- 0.29027 0.29309 0.29376 0.29526 0.29594 Eigenvalues --- 0.29766 0.29824 0.29931 0.36552 0.37916 Eigenvalues --- 0.40695 0.75136 0.76125 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D80 1 0.61331 0.54446 -0.15422 0.13297 0.13134 D30 R19 D29 D37 D79 1 -0.12900 -0.12295 -0.12099 0.11584 0.11513 RFO step: Lambda0=2.089454778D-05 Lambda=-1.82671232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02188742 RMS(Int)= 0.00033653 Iteration 2 RMS(Cart)= 0.00037676 RMS(Int)= 0.00013666 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62275 0.00250 0.00000 0.00509 0.00511 2.62787 R2 2.60998 0.01641 0.00000 0.05031 0.05038 2.66036 R3 2.05723 -0.00031 0.00000 -0.00201 -0.00201 2.05522 R4 2.85315 0.00098 0.00000 0.00717 0.00705 2.86020 R5 2.05690 -0.00061 0.00000 -0.00224 -0.00224 2.05467 R6 4.51902 -0.00184 0.00000 -0.09114 -0.09132 4.42769 R7 2.63817 0.00087 0.00000 -0.00543 -0.00538 2.63279 R8 2.86465 0.00129 0.00000 0.00145 0.00153 2.86617 R9 2.05645 -0.00035 0.00000 -0.00173 -0.00173 2.05472 R10 4.15186 -0.00109 0.00000 0.09164 0.09181 4.24367 R11 2.05616 -0.00016 0.00000 -0.00108 -0.00108 2.05509 R12 2.06616 0.00024 0.00000 0.00018 0.00018 2.06633 R13 2.07564 -0.00004 0.00000 -0.00063 -0.00063 2.07501 R14 2.94315 0.00203 0.00000 0.00114 0.00108 2.94424 R15 2.06709 -0.00016 0.00000 -0.00076 -0.00076 2.06633 R16 2.07434 -0.00006 0.00000 0.00005 0.00005 2.07439 R17 2.63268 0.00060 0.00000 0.00626 0.00625 2.63892 R18 2.65018 0.00162 0.00000 0.00465 0.00462 2.65480 R19 2.63761 0.00647 0.00000 0.00528 0.00530 2.64291 R20 2.04444 -0.00034 0.00000 -0.00231 -0.00231 2.04214 R21 2.81089 -0.00054 0.00000 -0.00757 -0.00754 2.80336 R22 2.04135 -0.00054 0.00000 -0.00092 -0.00092 2.04043 R23 2.79128 -0.00261 0.00000 -0.00560 -0.00562 2.78567 R24 2.27256 -0.00097 0.00000 -0.00083 -0.00083 2.27172 R25 2.27393 -0.00096 0.00000 -0.00241 -0.00241 2.27152 A1 2.07817 -0.00177 0.00000 -0.00640 -0.00639 2.07178 A2 2.08121 0.00152 0.00000 0.01612 0.01610 2.09731 A3 2.09815 0.00025 0.00000 -0.01084 -0.01083 2.08732 A4 2.10647 -0.00030 0.00000 -0.01394 -0.01407 2.09239 A5 2.08044 -0.00030 0.00000 0.00942 0.00933 2.08977 A6 1.62548 0.00112 0.00000 0.01262 0.01271 1.63819 A7 2.03240 0.00075 0.00000 -0.00287 -0.00284 2.02956 A8 1.69647 -0.00235 0.00000 0.01108 0.01098 1.70746 A9 1.72659 0.00081 0.00000 -0.00464 -0.00457 1.72202 A10 2.06060 -0.00022 0.00000 0.00387 0.00322 2.06383 A11 2.07624 -0.00009 0.00000 0.01173 0.01166 2.08790 A12 1.67771 0.00108 0.00000 -0.00637 -0.00636 1.67135 A13 2.02266 0.00066 0.00000 0.00445 0.00426 2.02692 A14 1.79752 -0.00262 0.00000 -0.03792 -0.03780 1.75972 A15 1.70566 0.00083 0.00000 0.00597 0.00592 1.71158 A16 2.06073 -0.00071 0.00000 0.00633 0.00636 2.06709 A17 2.09764 0.00026 0.00000 -0.01116 -0.01116 2.08648 A18 2.09657 0.00042 0.00000 0.00418 0.00416 2.10073 A19 1.93271 -0.00080 0.00000 -0.00179 -0.00176 1.93094 A20 1.87319 -0.00056 0.00000 -0.00950 -0.00928 1.86390 A21 1.95651 0.00182 0.00000 0.01298 0.01258 1.96909 A22 1.83074 0.00051 0.00000 0.00593 0.00585 1.83660 A23 1.95124 -0.00058 0.00000 -0.00031 -0.00022 1.95102 A24 1.91348 -0.00049 0.00000 -0.00846 -0.00830 1.90518 A25 1.96322 0.00176 0.00000 0.00812 0.00791 1.97114 A26 1.94213 -0.00082 0.00000 -0.00486 -0.00473 1.93740 A27 1.84838 -0.00036 0.00000 0.00129 0.00128 1.84966 A28 1.94704 -0.00056 0.00000 0.00129 0.00130 1.94834 A29 1.90871 -0.00041 0.00000 -0.00454 -0.00444 1.90428 A30 1.84772 0.00031 0.00000 -0.00201 -0.00205 1.84567 A31 1.89579 0.00196 0.00000 0.00440 0.00436 1.90015 A32 1.91009 0.00038 0.00000 -0.01922 -0.01910 1.89099 A33 1.62481 -0.00051 0.00000 -0.02702 -0.02680 1.59802 A34 1.73060 -0.00016 0.00000 0.00226 0.00228 1.73288 A35 2.18257 0.00101 0.00000 0.01744 0.01675 2.19932 A36 1.86599 -0.00071 0.00000 0.00157 0.00137 1.86736 A37 2.06522 -0.00014 0.00000 0.00931 0.00893 2.07415 A38 1.81313 0.00121 0.00000 0.03028 0.03005 1.84318 A39 1.57947 -0.00042 0.00000 0.00267 0.00241 1.58188 A40 1.73357 -0.00099 0.00000 -0.01383 -0.01386 1.71972 A41 2.20685 0.00077 0.00000 0.00633 0.00603 2.21288 A42 1.87456 0.00045 0.00000 0.00395 0.00405 1.87861 A43 2.11005 -0.00119 0.00000 -0.02010 -0.02012 2.08992 A44 1.88933 -0.00081 0.00000 -0.00271 -0.00268 1.88664 A45 2.12581 0.00039 0.00000 -0.00187 -0.00189 2.12392 A46 2.26780 0.00042 0.00000 0.00455 0.00453 2.27233 A47 1.88899 -0.00087 0.00000 -0.00538 -0.00544 1.88355 A48 2.11360 0.00024 0.00000 0.00315 0.00315 2.11675 A49 2.28025 0.00064 0.00000 0.00248 0.00249 2.28274 D1 -0.59636 0.00109 0.00000 -0.00653 -0.00640 -0.60276 D2 2.93482 0.00050 0.00000 0.01558 0.01564 2.95047 D3 1.15387 -0.00104 0.00000 0.01194 0.01173 1.16560 D4 2.78601 0.00107 0.00000 0.00012 0.00029 2.78630 D5 0.03401 0.00048 0.00000 0.02223 0.02234 0.05634 D6 -1.74695 -0.00105 0.00000 0.01860 0.01842 -1.72853 D7 0.00045 -0.00020 0.00000 0.00002 0.00005 0.00050 D8 -2.88839 -0.00015 0.00000 0.00221 0.00215 -2.88623 D9 2.89888 -0.00001 0.00000 -0.00290 -0.00281 2.89607 D10 0.01004 0.00004 0.00000 -0.00071 -0.00070 0.00934 D11 2.67465 0.00016 0.00000 0.04605 0.04585 2.72050 D12 -1.61967 0.00005 0.00000 0.04690 0.04678 -1.57289 D13 0.48233 0.00017 0.00000 0.03803 0.03792 0.52025 D14 -0.84628 0.00052 0.00000 0.02725 0.02728 -0.81900 D15 1.14259 0.00041 0.00000 0.02810 0.02820 1.17079 D16 -3.03859 0.00052 0.00000 0.01923 0.01934 -3.01925 D17 0.96434 0.00036 0.00000 0.02724 0.02727 0.99162 D18 2.95321 0.00024 0.00000 0.02809 0.02820 2.98141 D19 -1.22797 0.00036 0.00000 0.01922 0.01934 -1.20863 D20 -1.02486 -0.00064 0.00000 -0.01035 -0.01053 -1.03539 D21 1.20714 0.00028 0.00000 0.00331 0.00330 1.21044 D22 -2.95626 -0.00112 0.00000 -0.01818 -0.01819 -2.97445 D23 1.09532 -0.00108 0.00000 -0.02067 -0.02079 1.07453 D24 -2.95586 -0.00016 0.00000 -0.00701 -0.00696 -2.96283 D25 -0.83609 -0.00156 0.00000 -0.02850 -0.02845 -0.86454 D26 -3.12294 -0.00070 0.00000 -0.02197 -0.02209 3.13816 D27 -0.89093 0.00022 0.00000 -0.00831 -0.00827 -0.89920 D28 1.22885 -0.00118 0.00000 -0.02981 -0.02975 1.19909 D29 0.66346 -0.00105 0.00000 -0.01793 -0.01802 0.64544 D30 -2.73072 -0.00112 0.00000 -0.02242 -0.02243 -2.75316 D31 -3.01254 -0.00014 0.00000 0.02319 0.02314 -2.98940 D32 -0.12353 -0.00022 0.00000 0.01870 0.01872 -0.10481 D33 -1.22613 0.00144 0.00000 0.02910 0.02896 -1.19717 D34 1.66287 0.00137 0.00000 0.02461 0.02454 1.68742 D35 -0.70693 0.00024 0.00000 0.04473 0.04459 -0.66234 D36 -2.90620 0.00026 0.00000 0.04052 0.04043 -2.86576 D37 1.37712 0.00050 0.00000 0.04456 0.04445 1.42158 D38 2.95291 -0.00042 0.00000 0.00264 0.00260 2.95551 D39 0.75364 -0.00040 0.00000 -0.00157 -0.00156 0.75208 D40 -1.24623 -0.00016 0.00000 0.00248 0.00246 -1.24377 D41 1.11355 -0.00016 0.00000 0.01548 0.01544 1.12899 D42 -1.08572 -0.00014 0.00000 0.01126 0.01128 -1.07444 D43 -3.08558 0.00010 0.00000 0.01531 0.01530 -3.07028 D44 1.01122 0.00071 0.00000 -0.01708 -0.01687 0.99435 D45 -1.23987 -0.00030 0.00000 -0.01630 -0.01646 -1.25633 D46 2.96036 -0.00003 0.00000 -0.02037 -0.02029 2.94006 D47 -1.09516 0.00128 0.00000 -0.00914 -0.00906 -1.10422 D48 2.93694 0.00026 0.00000 -0.00837 -0.00864 2.92829 D49 0.85398 0.00054 0.00000 -0.01244 -0.01248 0.84150 D50 3.11256 0.00103 0.00000 -0.00519 -0.00508 3.10748 D51 0.86147 0.00001 0.00000 -0.00442 -0.00466 0.85681 D52 -1.22149 0.00029 0.00000 -0.00849 -0.00850 -1.22999 D53 0.14207 -0.00010 0.00000 -0.05095 -0.05110 0.09097 D54 2.33868 -0.00026 0.00000 -0.05004 -0.05014 2.28853 D55 -1.90650 -0.00047 0.00000 -0.05456 -0.05463 -1.96113 D56 -2.04006 0.00000 0.00000 -0.05836 -0.05840 -2.09846 D57 0.15655 -0.00016 0.00000 -0.05745 -0.05744 0.09911 D58 2.19456 -0.00036 0.00000 -0.06197 -0.06192 2.13263 D59 2.22052 0.00003 0.00000 -0.06022 -0.06033 2.16018 D60 -1.86606 -0.00013 0.00000 -0.05931 -0.05937 -1.92543 D61 0.17195 -0.00034 0.00000 -0.06384 -0.06386 0.10809 D62 -0.13675 0.00001 0.00000 0.01429 0.01432 -0.12242 D63 3.02674 0.00010 0.00000 0.01566 0.01565 3.04238 D64 0.12448 -0.00007 0.00000 -0.00542 -0.00546 0.11902 D65 -3.04227 0.00040 0.00000 0.00407 0.00396 -3.03831 D66 0.01242 0.00004 0.00000 0.01194 0.01192 0.02434 D67 -1.75324 -0.00070 0.00000 -0.01834 -0.01835 -1.77160 D68 1.83841 -0.00043 0.00000 0.00981 0.00987 1.84828 D69 1.90637 0.00029 0.00000 -0.03083 -0.03110 1.87527 D70 0.14070 -0.00045 0.00000 -0.06110 -0.06137 0.07933 D71 -2.55083 -0.00018 0.00000 -0.03296 -0.03315 -2.58398 D72 -1.84602 0.00039 0.00000 0.01674 0.01670 -1.82932 D73 2.67150 -0.00035 0.00000 -0.01353 -0.01357 2.65793 D74 -0.02003 -0.00008 0.00000 0.01461 0.01465 -0.00538 D75 -1.88714 -0.00022 0.00000 0.00102 0.00098 -1.88616 D76 1.23019 -0.00031 0.00000 -0.00062 -0.00062 1.22958 D77 0.09667 -0.00008 0.00000 -0.01853 -0.01850 0.07818 D78 -3.06918 -0.00018 0.00000 -0.02018 -0.02009 -3.08928 D79 2.67568 0.00050 0.00000 0.02886 0.02872 2.70440 D80 -0.49018 0.00041 0.00000 0.02722 0.02713 -0.46305 D81 1.81967 0.00126 0.00000 0.02234 0.02210 1.84177 D82 -1.29353 0.00075 0.00000 0.01163 0.01147 -1.28206 D83 -0.06246 0.00020 0.00000 -0.00625 -0.00620 -0.06867 D84 3.10752 -0.00031 0.00000 -0.01696 -0.01683 3.09069 D85 -2.78398 -0.00012 0.00000 0.01231 0.01216 -2.77182 D86 0.38600 -0.00064 0.00000 0.00160 0.00154 0.38754 Item Value Threshold Converged? Maximum Force 0.016406 0.000015 NO RMS Force 0.001617 0.000010 NO Maximum Displacement 0.089945 0.000060 NO RMS Displacement 0.021929 0.000040 NO Predicted change in Energy=-9.861703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864900 1.176512 0.592272 2 6 0 0.447503 0.964654 0.184226 3 6 0 -0.509716 3.530439 0.240545 4 6 0 -1.359238 2.494327 0.622413 5 1 0 -1.415586 0.384658 1.094801 6 1 0 -2.282553 2.708680 1.155523 7 6 0 1.054915 1.843025 -0.888322 8 1 0 2.144981 1.856914 -0.803404 9 1 0 0.846767 1.357939 -1.851171 10 6 0 0.457544 3.281921 -0.900975 11 1 0 1.241648 4.043716 -0.923184 12 1 0 -0.120887 3.422740 -1.823241 13 1 0 -0.819064 4.562020 0.390178 14 1 0 0.904018 -0.012483 0.321996 15 8 0 3.059232 3.417337 1.212633 16 6 0 0.867256 3.355166 2.005815 17 6 0 1.368523 2.050111 2.045226 18 1 0 0.119680 3.768906 2.667447 19 1 0 1.038338 1.249815 2.690487 20 6 0 1.970272 4.229253 1.536755 21 8 0 2.009113 5.422784 1.398458 22 6 0 2.772457 2.097237 1.598291 23 8 0 3.600702 1.229760 1.518412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390607 0.000000 3 C 2.406417 2.739104 0.000000 4 C 1.407804 2.407533 1.393212 0.000000 5 H 1.087576 2.153286 3.383237 2.162644 0.000000 6 H 2.162067 3.382048 2.157644 1.087505 2.481209 7 C 2.514376 1.513554 2.563158 2.921412 3.487547 8 H 3.386775 2.157075 3.307255 3.836508 4.295155 9 H 2.988835 2.111144 3.306823 3.503777 3.839826 10 C 2.900240 2.558806 1.516714 2.498341 3.985708 11 H 3.867171 3.367142 2.164485 3.399130 4.951955 12 H 3.381390 3.224155 2.102855 2.894251 4.406944 13 H 3.391844 3.819378 1.087311 2.149669 4.278164 14 H 2.148449 1.087283 3.815440 3.390674 2.476996 15 O 4.561245 3.727520 3.700694 4.552272 5.406941 16 C 3.121699 3.034621 2.245652 2.759007 3.855545 17 C 2.804002 2.343035 2.996002 3.108440 3.380577 18 H 3.463561 3.760011 2.518503 2.827351 4.035268 19 H 2.833760 2.590704 3.687809 3.402074 3.052286 20 C 4.271941 3.847826 2.884241 3.864146 5.142010 21 O 5.190445 4.877285 3.356521 4.530330 6.099465 22 C 3.884608 2.947497 3.830170 4.263909 4.552596 23 O 4.560940 3.434094 4.880738 5.196436 5.104585 6 7 8 9 10 6 H 0.000000 7 C 4.008162 0.000000 8 H 4.915889 1.093457 0.000000 9 H 4.545037 1.098049 1.741308 0.000000 10 C 3.473604 1.558023 2.210794 2.180843 0.000000 11 H 4.303875 2.208875 2.369063 2.868883 1.093455 12 H 3.749096 2.179928 2.937012 2.280469 1.097719 13 H 2.482423 3.541087 4.186621 4.250268 2.221589 14 H 4.272439 2.220484 2.510211 2.569823 3.542329 15 O 5.388889 3.302992 2.708354 4.303838 3.354766 16 C 3.325994 3.270752 3.430605 4.343464 2.936436 17 C 3.815186 2.957522 2.958868 3.991646 3.320744 18 H 3.029969 4.150563 4.450209 5.172942 3.617311 19 H 3.938618 3.627678 3.714903 4.546982 4.167178 20 C 4.532549 3.523204 3.336894 4.580912 3.021310 21 O 5.083677 4.353681 4.193100 5.332364 3.504006 22 C 5.111070 3.032791 2.493917 4.019158 3.606748 23 O 6.077136 3.556613 2.811276 4.353698 4.465898 11 12 13 14 15 11 H 0.000000 12 H 1.747059 0.000000 13 H 2.498018 2.585466 0.000000 14 H 4.256433 4.177707 4.888736 0.000000 15 O 2.873617 4.396557 4.126488 4.147511 0.000000 16 C 3.032046 3.955081 2.628774 3.765323 2.331901 17 C 3.577990 4.366634 3.719463 2.727559 2.328307 18 H 3.771865 4.510431 2.587706 4.518321 3.298644 19 H 4.572290 5.141901 4.439826 2.687227 3.311528 20 C 2.572278 4.038934 3.034101 4.539258 1.396458 21 O 2.807286 4.349301 3.123480 5.649967 2.271364 22 C 3.534118 4.672823 4.520366 3.093689 1.404861 23 O 4.409634 5.461322 5.649000 3.201044 2.274244 16 17 18 19 20 16 C 0.000000 17 C 1.398568 0.000000 18 H 1.080651 2.213826 0.000000 19 H 2.220483 1.079748 2.681469 0.000000 20 C 1.483472 2.317176 2.216997 3.328159 0.000000 21 O 2.438803 3.493363 2.813468 4.474976 1.202144 22 C 2.319106 1.474111 3.312823 2.217698 2.278766 23 O 3.496661 2.435802 4.459266 2.817778 3.414029 21 22 23 21 O 0.000000 22 C 3.417877 0.000000 23 O 4.486534 1.202035 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331578 -0.751341 -0.671542 2 6 0 1.409906 -1.386928 0.153283 3 6 0 1.403457 1.350034 0.045155 4 6 0 2.330160 0.655282 -0.729172 5 1 0 2.875005 -1.319153 -1.423274 6 1 0 2.865473 1.159734 -1.530193 7 6 0 1.003299 -0.747199 1.463346 8 1 0 0.018241 -1.103604 1.776851 9 1 0 1.700336 -1.117155 2.226879 10 6 0 1.068986 0.808889 1.422004 11 1 0 0.151833 1.261473 1.808841 12 1 0 1.873429 1.152321 2.085262 13 1 0 1.287517 2.422795 -0.088959 14 1 0 1.272592 -2.463003 0.079854 15 8 0 -2.031416 0.022156 0.410560 16 6 0 -0.401213 0.690299 -1.117112 17 6 0 -0.435982 -0.707834 -1.120036 18 1 0 -0.130668 1.320887 -1.951960 19 1 0 -0.135316 -1.360452 -1.925979 20 6 0 -1.464165 1.148452 -0.189256 21 8 0 -1.826833 2.260942 0.086403 22 6 0 -1.505351 -1.129928 -0.197382 23 8 0 -1.919562 -2.224623 0.076406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1942608 0.8587219 0.6613071 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1184956919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003257 0.002217 0.002348 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679139107 A.U. after 15 cycles NFock= 15 Conv=0.52D-09 -V/T= 2.0092 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 -0.000335210 0.002691993 -0.000332559 2 6 -0.001262138 0.000919469 0.000153716 3 6 -0.000908209 -0.001269830 -0.001024450 4 6 0.001394784 -0.002713989 0.000405734 5 1 0.000094179 0.000016023 0.000193227 6 1 -0.000103269 0.000009084 0.000066504 7 6 0.000217825 -0.000058774 0.000262297 8 1 -0.000026942 -0.000031812 -0.000369322 9 1 -0.000172196 -0.000129565 0.000123831 10 6 0.000091440 0.000086861 0.000435807 11 1 0.000132338 -0.000078308 0.000333927 12 1 0.000344250 0.000328177 -0.000144117 13 1 0.000028058 0.000067614 -0.000019539 14 1 0.000057293 -0.000077241 0.000002440 15 8 0.000227749 -0.000249838 -0.000044105 16 6 0.000654340 -0.000402707 0.000620358 17 6 -0.000894505 0.000369068 -0.000618356 18 1 -0.000211166 -0.000095204 -0.000274514 19 1 0.000059991 0.000068941 0.000151183 20 6 0.000176800 -0.000266766 -0.000229844 21 8 0.000063700 0.000051992 0.000219983 22 6 0.000274892 0.000954443 0.000282602 23 8 0.000095995 -0.000189631 -0.000194805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713989 RMS 0.000634844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825817 RMS 0.000297785 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 25 26 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02563 -0.00105 0.00189 0.00390 0.00992 Eigenvalues --- 0.01263 0.01368 0.01466 0.01709 0.02313 Eigenvalues --- 0.02561 0.02720 0.03035 0.03135 0.03482 Eigenvalues --- 0.03601 0.03945 0.04045 0.04154 0.04368 Eigenvalues --- 0.04514 0.04670 0.04795 0.05070 0.06266 Eigenvalues --- 0.06499 0.06900 0.07087 0.07850 0.09221 Eigenvalues --- 0.10200 0.10749 0.11354 0.11825 0.12093 Eigenvalues --- 0.12904 0.14646 0.17710 0.18110 0.20064 Eigenvalues --- 0.20786 0.22108 0.24108 0.25015 0.25781 Eigenvalues --- 0.25976 0.27253 0.28199 0.28432 0.28971 Eigenvalues --- 0.29023 0.29300 0.29373 0.29525 0.29601 Eigenvalues --- 0.29767 0.29825 0.29934 0.36761 0.37977 Eigenvalues --- 0.41652 0.75137 0.76129 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D30 1 0.62533 0.52676 -0.15467 0.13338 -0.13217 D80 D37 D29 R19 D35 1 0.13175 0.12521 -0.12512 -0.12292 0.12162 RFO step: Lambda0=2.528097865D-06 Lambda=-1.58856599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.05605174 RMS(Int)= 0.00278351 Iteration 2 RMS(Cart)= 0.00350007 RMS(Int)= 0.00074524 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00074523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62787 -0.00064 0.00000 0.00471 0.00535 2.63322 R2 2.66036 -0.00283 0.00000 -0.03671 -0.03599 2.62437 R3 2.05522 0.00003 0.00000 0.00112 0.00112 2.05634 R4 2.86020 -0.00033 0.00000 0.00194 0.00170 2.86190 R5 2.05467 0.00009 0.00000 0.00132 0.00132 2.05599 R6 4.42769 -0.00019 0.00000 -0.21772 -0.21738 4.21031 R7 2.63279 -0.00011 0.00000 -0.00149 -0.00146 2.63133 R8 2.86617 -0.00035 0.00000 -0.00866 -0.00893 2.85725 R9 2.05472 0.00005 0.00000 0.00116 0.00116 2.05588 R10 4.24367 0.00021 0.00000 0.12822 0.12784 4.37151 R11 2.05509 0.00012 0.00000 0.00167 0.00167 2.05675 R12 2.06633 -0.00006 0.00000 -0.00059 -0.00059 2.06574 R13 2.07501 -0.00002 0.00000 -0.00028 -0.00028 2.07473 R14 2.94424 -0.00050 0.00000 -0.00014 -0.00078 2.94346 R15 2.06633 0.00003 0.00000 0.00010 0.00010 2.06643 R16 2.07439 -0.00002 0.00000 0.00071 0.00071 2.07510 R17 2.63892 -0.00001 0.00000 0.01366 0.01321 2.65213 R18 2.65480 -0.00038 0.00000 -0.02124 -0.02144 2.63337 R19 2.64291 -0.00115 0.00000 0.00086 0.00120 2.64411 R20 2.04214 -0.00006 0.00000 -0.00169 -0.00169 2.04045 R21 2.80336 0.00025 0.00000 -0.00999 -0.01008 2.79328 R22 2.04043 0.00002 0.00000 0.00180 0.00180 2.04223 R23 2.78567 0.00045 0.00000 0.02312 0.02344 2.80910 R24 2.27172 0.00003 0.00000 0.00002 0.00002 2.27174 R25 2.27152 0.00022 0.00000 0.00150 0.00150 2.27302 A1 2.07178 0.00030 0.00000 -0.00604 -0.00630 2.06548 A2 2.09731 -0.00019 0.00000 -0.00131 -0.00133 2.09598 A3 2.08732 -0.00011 0.00000 0.00133 0.00140 2.08871 A4 2.09239 0.00029 0.00000 -0.01509 -0.01820 2.07419 A5 2.08977 -0.00003 0.00000 -0.00266 -0.00274 2.08703 A6 1.63819 -0.00005 0.00000 0.03058 0.03152 1.66971 A7 2.02956 -0.00024 0.00000 -0.00851 -0.00806 2.02150 A8 1.70746 0.00010 0.00000 0.05495 0.05505 1.76251 A9 1.72202 -0.00011 0.00000 -0.02013 -0.02015 1.70188 A10 2.06383 0.00029 0.00000 0.03914 0.03698 2.10081 A11 2.08790 0.00005 0.00000 -0.00068 -0.00096 2.08695 A12 1.67135 -0.00010 0.00000 -0.02203 -0.02098 1.65036 A13 2.02692 -0.00023 0.00000 -0.00479 -0.00517 2.02175 A14 1.75972 0.00000 0.00000 -0.05519 -0.05513 1.70459 A15 1.71158 -0.00013 0.00000 0.00672 0.00661 1.71819 A16 2.06709 0.00002 0.00000 0.00217 0.00138 2.06847 A17 2.08648 0.00000 0.00000 0.00431 0.00481 2.09128 A18 2.10073 0.00000 0.00000 -0.00677 -0.00643 2.09430 A19 1.93094 0.00014 0.00000 0.00683 0.00850 1.93944 A20 1.86390 0.00007 0.00000 -0.01371 -0.01291 1.85099 A21 1.96909 -0.00035 0.00000 -0.00151 -0.00548 1.96361 A22 1.83660 -0.00009 0.00000 0.00698 0.00641 1.84300 A23 1.95102 0.00019 0.00000 0.00181 0.00273 1.95375 A24 1.90518 0.00005 0.00000 -0.00071 0.00058 1.90577 A25 1.97114 -0.00029 0.00000 -0.00614 -0.01001 1.96113 A26 1.93740 0.00011 0.00000 -0.00710 -0.00608 1.93131 A27 1.84966 0.00011 0.00000 0.01735 0.01881 1.86847 A28 1.94834 0.00018 0.00000 0.00569 0.00683 1.95517 A29 1.90428 -0.00002 0.00000 0.00156 0.00267 1.90694 A30 1.84567 -0.00008 0.00000 -0.01090 -0.01146 1.83421 A31 1.90015 -0.00035 0.00000 -0.00178 -0.00194 1.89821 A32 1.89099 -0.00023 0.00000 -0.04706 -0.04777 1.84323 A33 1.59802 -0.00006 0.00000 -0.01714 -0.01671 1.58131 A34 1.73288 0.00029 0.00000 0.01681 0.01699 1.74987 A35 2.19932 -0.00006 0.00000 0.01167 0.01031 2.20964 A36 1.86736 0.00003 0.00000 0.00618 0.00662 1.87398 A37 2.07415 0.00005 0.00000 0.01090 0.01036 2.08451 A38 1.84318 -0.00009 0.00000 0.04333 0.04303 1.88621 A39 1.58188 -0.00005 0.00000 0.01589 0.01639 1.59826 A40 1.71972 0.00029 0.00000 0.02313 0.02335 1.74307 A41 2.21288 -0.00010 0.00000 -0.01081 -0.01253 2.20035 A42 1.87861 0.00000 0.00000 -0.01131 -0.01221 1.86640 A43 2.08992 0.00004 0.00000 -0.01729 -0.01859 2.07134 A44 1.88664 0.00014 0.00000 0.00120 0.00114 1.88778 A45 2.12392 -0.00006 0.00000 -0.00771 -0.00769 2.11623 A46 2.27233 -0.00008 0.00000 0.00666 0.00668 2.27902 A47 1.88355 0.00017 0.00000 0.00589 0.00643 1.88998 A48 2.11675 -0.00009 0.00000 0.00678 0.00649 2.12325 A49 2.28274 -0.00008 0.00000 -0.01279 -0.01306 2.26968 D1 -0.60276 0.00004 0.00000 -0.04822 -0.04734 -0.65011 D2 2.95047 0.00002 0.00000 0.02581 0.02665 2.97712 D3 1.16560 0.00019 0.00000 0.03151 0.03186 1.19745 D4 2.78630 0.00005 0.00000 -0.02111 -0.02084 2.76546 D5 0.05634 0.00003 0.00000 0.05291 0.05316 0.10950 D6 -1.72853 0.00020 0.00000 0.05862 0.05836 -1.67016 D7 0.00050 0.00003 0.00000 0.00173 0.00143 0.00193 D8 -2.88623 -0.00004 0.00000 0.00396 0.00345 -2.88279 D9 2.89607 0.00000 0.00000 -0.02559 -0.02536 2.87071 D10 0.00934 -0.00007 0.00000 -0.02337 -0.02334 -0.01400 D11 2.72050 -0.00002 0.00000 0.14540 0.14520 2.86570 D12 -1.57289 -0.00002 0.00000 0.14954 0.14985 -1.42304 D13 0.52025 -0.00012 0.00000 0.13873 0.13904 0.65929 D14 -0.81900 0.00004 0.00000 0.07526 0.07526 -0.74374 D15 1.17079 0.00004 0.00000 0.07939 0.07991 1.25070 D16 -3.01925 -0.00006 0.00000 0.06859 0.06910 -2.95015 D17 0.99162 -0.00010 0.00000 0.07974 0.07970 1.07132 D18 2.98141 -0.00010 0.00000 0.08387 0.08435 3.06576 D19 -1.20863 -0.00019 0.00000 0.07307 0.07354 -1.13509 D20 -1.03539 0.00007 0.00000 0.01325 0.01325 -1.02213 D21 1.21044 -0.00007 0.00000 0.01786 0.01789 1.22833 D22 -2.97445 -0.00001 0.00000 0.00547 0.00487 -2.96958 D23 1.07453 0.00038 0.00000 0.01280 0.01290 1.08743 D24 -2.96283 0.00024 0.00000 0.01742 0.01754 -2.94529 D25 -0.86454 0.00030 0.00000 0.00503 0.00452 -0.86002 D26 3.13816 0.00013 0.00000 0.01273 0.01294 -3.13208 D27 -0.89920 -0.00001 0.00000 0.01735 0.01758 -0.88162 D28 1.19909 0.00005 0.00000 0.00496 0.00456 1.20365 D29 0.64544 -0.00016 0.00000 -0.03652 -0.03774 0.60770 D30 -2.75316 -0.00009 0.00000 -0.03708 -0.03807 -2.79123 D31 -2.98940 0.00001 0.00000 0.03625 0.03597 -2.95343 D32 -0.10481 0.00009 0.00000 0.03569 0.03564 -0.06917 D33 -1.19717 -0.00018 0.00000 0.03063 0.03086 -1.16630 D34 1.68742 -0.00011 0.00000 0.03007 0.03053 1.71795 D35 -0.66234 0.00037 0.00000 0.13231 0.13282 -0.52951 D36 -2.86576 0.00027 0.00000 0.13523 0.13633 -2.72944 D37 1.42158 0.00025 0.00000 0.14196 0.14252 1.56409 D38 2.95551 0.00013 0.00000 0.06147 0.06114 3.01665 D39 0.75208 0.00003 0.00000 0.06439 0.06464 0.81672 D40 -1.24377 0.00001 0.00000 0.07112 0.07083 -1.17293 D41 1.12899 0.00035 0.00000 0.08597 0.08497 1.21396 D42 -1.07444 0.00025 0.00000 0.08890 0.08847 -0.98597 D43 -3.07028 0.00023 0.00000 0.09563 0.09466 -2.97562 D44 0.99435 -0.00011 0.00000 0.01626 0.01650 1.01084 D45 -1.25633 0.00005 0.00000 0.02542 0.02499 -1.23134 D46 2.94006 -0.00003 0.00000 0.01569 0.01586 2.95592 D47 -1.10422 -0.00039 0.00000 -0.00581 -0.00546 -1.10968 D48 2.92829 -0.00022 0.00000 0.00335 0.00303 2.93133 D49 0.84150 -0.00030 0.00000 -0.00637 -0.00610 0.83540 D50 3.10748 -0.00011 0.00000 0.01193 0.01209 3.11958 D51 0.85681 0.00005 0.00000 0.02109 0.02059 0.87740 D52 -1.22999 -0.00002 0.00000 0.01137 0.01145 -1.21853 D53 0.09097 -0.00016 0.00000 -0.17332 -0.17264 -0.08168 D54 2.28853 -0.00010 0.00000 -0.18316 -0.18327 2.10527 D55 -1.96113 -0.00011 0.00000 -0.19221 -0.19168 -2.15280 D56 -2.09846 -0.00023 0.00000 -0.18274 -0.18191 -2.28037 D57 0.09911 -0.00017 0.00000 -0.19258 -0.19253 -0.09343 D58 2.13263 -0.00018 0.00000 -0.20164 -0.20094 1.93169 D59 2.16018 -0.00025 0.00000 -0.19189 -0.19173 1.96846 D60 -1.92543 -0.00019 0.00000 -0.20173 -0.20235 -2.12779 D61 0.10809 -0.00020 0.00000 -0.21079 -0.21076 -0.10267 D62 -0.12242 0.00002 0.00000 0.00568 0.00582 -0.11661 D63 3.04238 -0.00006 0.00000 -0.00043 -0.00020 3.04218 D64 0.11902 0.00000 0.00000 0.00467 0.00456 0.12358 D65 -3.03831 -0.00007 0.00000 -0.00223 -0.00253 -3.04083 D66 0.02434 -0.00001 0.00000 -0.01994 -0.02005 0.00429 D67 -1.77160 0.00017 0.00000 -0.07215 -0.07188 -1.84347 D68 1.84828 0.00028 0.00000 0.01897 0.01879 1.86707 D69 1.87527 -0.00032 0.00000 -0.07678 -0.07724 1.79802 D70 0.07933 -0.00014 0.00000 -0.12899 -0.12906 -0.04973 D71 -2.58398 -0.00003 0.00000 -0.03787 -0.03840 -2.62238 D72 -1.82932 -0.00026 0.00000 -0.02215 -0.02220 -1.85153 D73 2.65793 -0.00008 0.00000 -0.07435 -0.07402 2.58390 D74 -0.00538 0.00004 0.00000 0.01676 0.01664 0.01126 D75 -1.88616 0.00011 0.00000 0.02792 0.02843 -1.85772 D76 1.22958 0.00020 0.00000 0.03446 0.03494 1.26451 D77 0.07818 -0.00002 0.00000 -0.01474 -0.01485 0.06333 D78 -3.08928 0.00007 0.00000 -0.00820 -0.00835 -3.09762 D79 2.70440 -0.00001 0.00000 0.03570 0.03561 2.74002 D80 -0.46305 0.00008 0.00000 0.04224 0.04211 -0.42094 D81 1.84177 -0.00003 0.00000 0.03860 0.03831 1.88008 D82 -1.28206 0.00005 0.00000 0.04612 0.04592 -1.23613 D83 -0.06867 -0.00005 0.00000 -0.01432 -0.01415 -0.08281 D84 3.09069 0.00003 0.00000 -0.00680 -0.00654 3.08415 D85 -2.77182 0.00010 0.00000 0.06725 0.06681 -2.70501 D86 0.38754 0.00018 0.00000 0.07476 0.07442 0.46196 Item Value Threshold Converged? Maximum Force 0.002826 0.000015 NO RMS Force 0.000298 0.000010 NO Maximum Displacement 0.276063 0.000060 NO RMS Displacement 0.056594 0.000040 NO Predicted change in Energy=-1.137894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856124 1.184525 0.622962 2 6 0 0.470418 0.996040 0.240298 3 6 0 -0.543665 3.514024 0.187479 4 6 0 -1.373193 2.473166 0.596614 5 1 0 -1.383030 0.403665 1.167698 6 1 0 -2.308069 2.691836 1.109230 7 6 0 1.026653 1.823735 -0.899478 8 1 0 2.119065 1.787420 -0.916141 9 1 0 0.700680 1.326991 -1.822717 10 6 0 0.493037 3.287054 -0.889484 11 1 0 1.302099 4.017979 -0.806271 12 1 0 0.010348 3.503158 -1.851837 13 1 0 -0.866423 4.543769 0.325431 14 1 0 0.942524 0.028567 0.397845 15 8 0 3.063426 3.436844 1.226163 16 6 0 0.867692 3.352868 2.013258 17 6 0 1.356759 2.042030 1.996513 18 1 0 0.095609 3.743781 2.658976 19 1 0 1.058644 1.243129 2.660444 20 6 0 1.966492 4.239479 1.575708 21 8 0 2.013558 5.436752 1.478241 22 6 0 2.775924 2.114850 1.560176 23 8 0 3.598580 1.243769 1.454071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393439 0.000000 3 C 2.390365 2.715032 0.000000 4 C 1.388759 2.389093 1.392442 0.000000 5 H 1.088168 2.155516 3.367447 2.146874 0.000000 6 H 2.148625 3.369089 2.153774 1.088387 2.468774 7 C 2.504250 1.514453 2.550383 2.901606 3.477987 8 H 3.403538 2.163717 3.359951 3.867110 4.303700 9 H 2.902634 2.102042 3.220621 3.386419 3.759916 10 C 2.920335 2.554538 1.511991 2.520658 4.008187 11 H 3.837851 3.304409 2.156005 3.392893 4.916274 12 H 3.500209 3.297625 2.113258 2.994993 4.545982 13 H 3.372411 3.792199 1.087924 2.148896 4.256379 14 H 2.149895 1.087983 3.794920 3.373146 2.478220 15 O 4.560666 3.695017 3.754455 4.583514 5.382803 16 C 3.099383 2.975878 2.313303 2.793263 3.805065 17 C 2.742045 2.228001 3.008485 3.098102 3.298124 18 H 3.406015 3.679750 2.563154 2.832874 3.945460 19 H 2.796623 2.502832 3.720203 3.418510 2.982408 20 C 4.267040 3.813326 2.958776 3.902818 5.108742 21 O 5.200770 4.861451 3.449976 4.585868 6.079902 22 C 3.864667 2.882564 3.855082 4.274578 4.514321 23 O 4.531958 3.364522 4.890451 5.192800 5.060061 6 7 8 9 10 6 H 0.000000 7 C 3.988594 0.000000 8 H 4.951729 1.093142 0.000000 9 H 4.417204 1.097900 1.745191 0.000000 10 C 3.492183 1.557609 2.212143 2.180799 0.000000 11 H 4.296641 2.213428 2.378003 2.938756 1.093507 12 H 3.847235 2.181817 2.875060 2.283223 1.098096 13 H 2.474337 3.533090 4.248776 4.173490 2.214381 14 H 4.262092 2.216473 2.490858 2.583658 3.532278 15 O 5.424175 3.356920 2.863893 4.396558 3.332461 16 C 3.367445 3.293561 3.549358 4.341287 2.927560 17 C 3.826289 2.922907 3.021505 3.940589 3.259613 18 H 3.047289 4.149218 4.550075 5.127627 3.599738 19 H 3.979921 3.607100 3.769974 4.498211 4.135157 20 C 4.569976 3.584084 3.499312 4.651254 3.025782 21 O 5.132951 4.436374 4.365984 5.432320 3.541088 22 C 5.136464 3.032259 2.582793 4.046149 3.547741 23 O 6.091331 3.534170 2.846476 4.375167 4.394503 11 12 13 14 15 11 H 0.000000 12 H 1.739791 0.000000 13 H 2.501938 2.567507 0.000000 14 H 4.182654 4.242971 4.864625 0.000000 15 O 2.751505 4.335870 4.180947 4.098865 0.000000 16 C 2.929305 3.961892 2.697065 3.696773 2.334057 17 C 3.429718 4.330995 3.740822 2.604105 2.334879 18 H 3.679503 4.518031 2.647814 4.430890 3.309850 19 H 4.447154 5.154351 4.477989 2.570602 3.299803 20 C 2.482802 4.014566 3.111462 4.490840 1.403449 21 O 2.781741 4.340628 3.228107 5.618080 2.272751 22 C 3.375520 4.606262 4.548729 3.010805 1.393518 23 O 4.251966 5.376735 5.665693 3.105956 2.268901 16 17 18 19 20 16 C 0.000000 17 C 1.399201 0.000000 18 H 1.079757 2.219305 0.000000 19 H 2.215019 1.080703 2.679682 0.000000 20 C 1.478138 2.318972 2.217970 3.313450 0.000000 21 O 2.437586 3.496302 2.817590 4.460486 1.202155 22 C 2.319337 1.486514 3.323382 2.218004 2.273647 23 O 3.495531 2.440742 4.469078 2.811870 3.413617 21 22 23 21 O 0.000000 22 C 3.409245 0.000000 23 O 4.482632 1.202831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324355 -0.695859 -0.707633 2 6 0 1.382278 -1.349258 0.084348 3 6 0 1.436144 1.365061 0.115491 4 6 0 2.350011 0.692570 -0.691662 5 1 0 2.838714 -1.235092 -1.500584 6 1 0 2.894604 1.232774 -1.463792 7 6 0 1.048729 -0.776067 1.445879 8 1 0 0.121813 -1.203655 1.836975 9 1 0 1.841427 -1.120628 2.122851 10 6 0 1.016649 0.781212 1.445626 11 1 0 0.040712 1.171282 1.747537 12 1 0 1.720790 1.158126 2.199240 13 1 0 1.319105 2.441728 0.012208 14 1 0 1.239041 -2.422086 -0.026248 15 8 0 -2.046614 -0.008499 0.397735 16 6 0 -0.411950 0.703462 -1.108521 17 6 0 -0.389873 -0.695520 -1.097214 18 1 0 -0.115546 1.345467 -1.924517 19 1 0 -0.111895 -1.334212 -1.923483 20 6 0 -1.496570 1.135059 -0.201760 21 8 0 -1.901953 2.235032 0.064512 22 6 0 -1.479604 -1.138485 -0.188374 23 8 0 -1.860156 -2.247376 0.080595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016122 0.8567413 0.6606473 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9073958913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.007544 0.001536 -0.008008 Ang= -1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679004874 A.U. after 15 cycles NFock= 15 Conv=0.67D-09 -V/T= 2.0091 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 0.001477418 -0.008513995 0.002128747 2 6 0.004696098 -0.002110953 0.001383040 3 6 0.001641193 0.003886501 0.002010430 4 6 -0.004077793 0.008664159 -0.000235355 5 1 -0.000109809 -0.000315357 -0.000843101 6 1 0.000169454 0.000126682 -0.000648754 7 6 -0.001008762 0.000273318 -0.000788511 8 1 0.000265024 0.000307328 0.000716667 9 1 0.000328595 0.000158074 -0.000227380 10 6 -0.000090881 -0.000748067 -0.001194673 11 1 -0.000094747 -0.000117737 -0.000157263 12 1 -0.000419338 -0.000271880 0.000085579 13 1 -0.000297592 -0.000309912 -0.000065415 14 1 -0.000637596 -0.000058649 -0.000463898 15 8 -0.000898671 0.000951069 -0.000141362 16 6 -0.001330266 0.001803958 -0.001989661 17 6 0.001749914 -0.002498859 -0.001618740 18 1 0.000288632 0.000140697 0.000484988 19 1 0.000369598 0.000382964 0.000423246 20 6 -0.000953246 0.000689464 0.000774914 21 8 -0.000036783 -0.000117298 -0.000111066 22 6 -0.000374165 -0.002889684 0.000287556 23 8 -0.000656277 0.000568177 0.000190013 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664159 RMS 0.001952375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009352876 RMS 0.000950041 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 31 32 33 34 35 36 42 43 44 45 46 47 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02483 0.00139 0.00264 0.00431 0.00978 Eigenvalues --- 0.01259 0.01407 0.01519 0.01695 0.02311 Eigenvalues --- 0.02572 0.02711 0.03031 0.03153 0.03487 Eigenvalues --- 0.03571 0.03940 0.04043 0.04148 0.04366 Eigenvalues --- 0.04542 0.04649 0.04768 0.05092 0.06234 Eigenvalues --- 0.06507 0.06901 0.07089 0.07843 0.09252 Eigenvalues --- 0.10205 0.10746 0.11362 0.11815 0.12101 Eigenvalues --- 0.12946 0.14632 0.17773 0.18082 0.20076 Eigenvalues --- 0.20786 0.22206 0.24116 0.25016 0.25890 Eigenvalues --- 0.26042 0.27253 0.28219 0.28432 0.28976 Eigenvalues --- 0.29021 0.29306 0.29379 0.29524 0.29603 Eigenvalues --- 0.29768 0.29826 0.29940 0.36889 0.38026 Eigenvalues --- 0.42024 0.75138 0.76132 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D71 D30 1 0.59281 0.56123 0.14204 -0.14123 -0.13852 D29 D80 D37 R19 D12 1 -0.12490 0.12091 0.12050 -0.12011 -0.11834 RFO step: Lambda0=9.621000821D-05 Lambda=-7.04547902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01991249 RMS(Int)= 0.00026618 Iteration 2 RMS(Cart)= 0.00030885 RMS(Int)= 0.00009845 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 0.00190 0.00000 -0.00364 -0.00358 2.62964 R2 2.62437 0.00935 0.00000 0.03029 0.03030 2.65467 R3 2.05634 -0.00014 0.00000 -0.00100 -0.00100 2.05534 R4 2.86190 0.00111 0.00000 0.00096 0.00097 2.86287 R5 2.05599 -0.00029 0.00000 -0.00102 -0.00102 2.05497 R6 4.21031 -0.00097 0.00000 0.09698 0.09706 4.30737 R7 2.63133 0.00036 0.00000 -0.00301 -0.00307 2.62827 R8 2.85725 0.00107 0.00000 0.00428 0.00428 2.86153 R9 2.05588 -0.00021 0.00000 -0.00096 -0.00096 2.05491 R10 4.37151 -0.00102 0.00000 -0.02388 -0.02397 4.34754 R11 2.05675 -0.00043 0.00000 -0.00139 -0.00139 2.05536 R12 2.06574 0.00024 0.00000 0.00079 0.00079 2.06653 R13 2.07473 0.00002 0.00000 -0.00002 -0.00002 2.07471 R14 2.94346 0.00133 0.00000 0.00020 0.00023 2.94368 R15 2.06643 -0.00016 0.00000 -0.00029 -0.00029 2.06613 R16 2.07510 0.00006 0.00000 -0.00026 -0.00026 2.07484 R17 2.65213 -0.00002 0.00000 -0.00536 -0.00543 2.64671 R18 2.63337 0.00132 0.00000 0.01185 0.01184 2.64521 R19 2.64411 0.00368 0.00000 -0.00228 -0.00227 2.64184 R20 2.04045 0.00013 0.00000 0.00053 0.00053 2.04098 R21 2.79328 -0.00119 0.00000 -0.00051 -0.00054 2.79274 R22 2.04223 -0.00013 0.00000 -0.00106 -0.00106 2.04117 R23 2.80910 -0.00160 0.00000 -0.01202 -0.01196 2.79714 R24 2.27174 -0.00011 0.00000 0.00018 0.00018 2.27192 R25 2.27302 -0.00088 0.00000 -0.00151 -0.00151 2.27151 A1 2.06548 -0.00100 0.00000 0.00289 0.00288 2.06837 A2 2.09598 0.00034 0.00000 0.00212 0.00201 2.09800 A3 2.08871 0.00072 0.00000 0.00022 0.00013 2.08884 A4 2.07419 -0.00066 0.00000 0.00604 0.00553 2.07973 A5 2.08703 -0.00010 0.00000 0.00057 0.00052 2.08756 A6 1.66971 0.00027 0.00000 -0.01172 -0.01159 1.65812 A7 2.02150 0.00066 0.00000 0.00494 0.00510 2.02660 A8 1.76251 -0.00070 0.00000 -0.02645 -0.02642 1.73608 A9 1.70188 0.00062 0.00000 0.01360 0.01360 1.71548 A10 2.10081 -0.00060 0.00000 -0.01345 -0.01356 2.08725 A11 2.08695 -0.00031 0.00000 0.00071 0.00066 2.08760 A12 1.65036 0.00025 0.00000 -0.00052 -0.00035 1.65001 A13 2.02175 0.00079 0.00000 0.00524 0.00522 2.02697 A14 1.70459 -0.00057 0.00000 0.01834 0.01818 1.72277 A15 1.71819 0.00058 0.00000 0.00059 0.00057 1.71876 A16 2.06847 -0.00016 0.00000 0.00167 0.00160 2.07007 A17 2.09128 0.00028 0.00000 -0.00260 -0.00258 2.08871 A18 2.09430 -0.00011 0.00000 0.00206 0.00209 2.09639 A19 1.93944 -0.00048 0.00000 -0.00521 -0.00499 1.93445 A20 1.85099 -0.00012 0.00000 0.00457 0.00461 1.85560 A21 1.96361 0.00109 0.00000 0.00689 0.00647 1.97008 A22 1.84300 0.00027 0.00000 -0.00179 -0.00185 1.84116 A23 1.95375 -0.00060 0.00000 -0.00454 -0.00444 1.94932 A24 1.90577 -0.00018 0.00000 0.00013 0.00023 1.90600 A25 1.96113 0.00103 0.00000 0.00882 0.00840 1.96953 A26 1.93131 -0.00035 0.00000 0.00068 0.00077 1.93208 A27 1.86847 -0.00034 0.00000 -0.00808 -0.00789 1.86058 A28 1.95517 -0.00066 0.00000 -0.00630 -0.00615 1.94902 A29 1.90694 0.00004 0.00000 0.00043 0.00054 1.90748 A30 1.83421 0.00026 0.00000 0.00397 0.00390 1.83810 A31 1.89821 0.00104 0.00000 0.00103 0.00100 1.89921 A32 1.84323 0.00074 0.00000 0.01899 0.01885 1.86207 A33 1.58131 0.00010 0.00000 0.00556 0.00560 1.58691 A34 1.74987 -0.00076 0.00000 -0.02043 -0.02039 1.72948 A35 2.20964 0.00025 0.00000 -0.00225 -0.00233 2.20731 A36 1.87398 -0.00008 0.00000 0.00033 0.00044 1.87442 A37 2.08451 -0.00026 0.00000 -0.00143 -0.00148 2.08303 A38 1.88621 0.00038 0.00000 -0.01427 -0.01432 1.87189 A39 1.59826 0.00022 0.00000 -0.00810 -0.00807 1.59020 A40 1.74307 -0.00064 0.00000 -0.00647 -0.00641 1.73666 A41 2.20035 0.00009 0.00000 0.00301 0.00284 2.20319 A42 1.86640 0.00001 0.00000 0.00452 0.00435 1.87075 A43 2.07134 -0.00013 0.00000 0.00919 0.00904 2.08038 A44 1.88778 -0.00038 0.00000 -0.00210 -0.00214 1.88564 A45 2.11623 0.00018 0.00000 0.00343 0.00345 2.11968 A46 2.27902 0.00020 0.00000 -0.00141 -0.00139 2.27763 A47 1.88998 -0.00061 0.00000 -0.00376 -0.00368 1.88631 A48 2.12325 0.00045 0.00000 -0.00211 -0.00215 2.12110 A49 2.26968 0.00017 0.00000 0.00592 0.00588 2.27556 D1 -0.65011 0.00024 0.00000 0.02607 0.02615 -0.62396 D2 2.97712 0.00027 0.00000 -0.00136 -0.00126 2.97585 D3 1.19745 -0.00059 0.00000 -0.01037 -0.01033 1.18712 D4 2.76546 -0.00008 0.00000 0.00482 0.00482 2.77029 D5 0.10950 -0.00005 0.00000 -0.02262 -0.02258 0.08692 D6 -1.67016 -0.00091 0.00000 -0.03162 -0.03165 -1.70181 D7 0.00193 -0.00005 0.00000 -0.00503 -0.00506 -0.00313 D8 -2.88279 -0.00008 0.00000 -0.01023 -0.01025 -2.89303 D9 2.87071 0.00020 0.00000 0.01644 0.01645 2.88716 D10 -0.01400 0.00018 0.00000 0.01124 0.01126 -0.00274 D11 2.86570 -0.00011 0.00000 -0.05650 -0.05649 2.80921 D12 -1.42304 -0.00009 0.00000 -0.05863 -0.05858 -1.48162 D13 0.65929 0.00022 0.00000 -0.05169 -0.05163 0.60766 D14 -0.74374 -0.00034 0.00000 -0.03128 -0.03127 -0.77501 D15 1.25070 -0.00032 0.00000 -0.03341 -0.03336 1.21734 D16 -2.95015 0.00000 0.00000 -0.02646 -0.02641 -2.97656 D17 1.07132 0.00021 0.00000 -0.02845 -0.02847 1.04285 D18 3.06576 0.00022 0.00000 -0.03058 -0.03055 3.03521 D19 -1.13509 0.00054 0.00000 -0.02363 -0.02360 -1.15870 D20 -1.02213 -0.00020 0.00000 0.01486 0.01468 -1.00746 D21 1.22833 0.00011 0.00000 0.01031 0.01022 1.23855 D22 -2.96958 -0.00006 0.00000 0.01713 0.01697 -2.95262 D23 1.08743 -0.00097 0.00000 0.01170 0.01164 1.09907 D24 -2.94529 -0.00066 0.00000 0.00715 0.00718 -2.93811 D25 -0.86002 -0.00083 0.00000 0.01396 0.01393 -0.84609 D26 -3.13208 -0.00027 0.00000 0.01413 0.01405 -3.11803 D27 -0.88162 0.00004 0.00000 0.00958 0.00959 -0.87203 D28 1.20365 -0.00014 0.00000 0.01640 0.01634 1.21999 D29 0.60770 0.00004 0.00000 0.00753 0.00740 0.61510 D30 -2.79123 0.00013 0.00000 0.01202 0.01190 -2.77933 D31 -2.95343 -0.00007 0.00000 -0.01154 -0.01151 -2.96494 D32 -0.06917 0.00001 0.00000 -0.00704 -0.00701 -0.07618 D33 -1.16630 0.00069 0.00000 -0.01101 -0.01092 -1.17722 D34 1.71795 0.00077 0.00000 -0.00652 -0.00642 1.71154 D35 -0.52951 -0.00062 0.00000 -0.03611 -0.03600 -0.56551 D36 -2.72944 -0.00025 0.00000 -0.03504 -0.03490 -2.76434 D37 1.56409 -0.00019 0.00000 -0.03563 -0.03555 1.52854 D38 3.01665 -0.00027 0.00000 -0.01689 -0.01688 2.99977 D39 0.81672 0.00010 0.00000 -0.01583 -0.01577 0.80095 D40 -1.17293 0.00016 0.00000 -0.01641 -0.01643 -1.18936 D41 1.21396 -0.00082 0.00000 -0.02860 -0.02867 1.18529 D42 -0.98597 -0.00046 0.00000 -0.02753 -0.02757 -1.01354 D43 -2.97562 -0.00039 0.00000 -0.02812 -0.02823 -3.00385 D44 1.01084 0.00052 0.00000 0.01289 0.01306 1.02390 D45 -1.23134 0.00004 0.00000 0.00878 0.00874 -1.22260 D46 2.95592 0.00037 0.00000 0.01144 0.01142 2.96734 D47 -1.10968 0.00118 0.00000 0.02355 0.02378 -1.08590 D48 2.93133 0.00070 0.00000 0.01944 0.01946 2.95079 D49 0.83540 0.00103 0.00000 0.02210 0.02214 0.85754 D50 3.11958 0.00036 0.00000 0.01361 0.01376 3.13334 D51 0.87740 -0.00011 0.00000 0.00950 0.00944 0.88684 D52 -1.21853 0.00022 0.00000 0.01216 0.01213 -1.20640 D53 -0.08168 0.00009 0.00000 0.05395 0.05409 -0.02759 D54 2.10527 -0.00009 0.00000 0.05682 0.05684 2.16211 D55 -2.15280 -0.00014 0.00000 0.05826 0.05835 -2.09445 D56 -2.28037 0.00036 0.00000 0.05910 0.05922 -2.22115 D57 -0.09343 0.00017 0.00000 0.06197 0.06197 -0.03145 D58 1.93169 0.00012 0.00000 0.06341 0.06349 1.99517 D59 1.96846 0.00049 0.00000 0.06390 0.06395 2.03241 D60 -2.12779 0.00031 0.00000 0.06677 0.06671 -2.06108 D61 -0.10267 0.00026 0.00000 0.06821 0.06822 -0.03445 D62 -0.11661 -0.00025 0.00000 -0.00394 -0.00390 -0.12051 D63 3.04218 -0.00014 0.00000 0.00008 0.00013 3.04231 D64 0.12358 0.00018 0.00000 -0.00251 -0.00253 0.12105 D65 -3.04083 0.00025 0.00000 -0.00022 -0.00028 -3.04111 D66 0.00429 -0.00013 0.00000 -0.01403 -0.01407 -0.00979 D67 -1.84347 -0.00080 0.00000 0.00741 0.00738 -1.83610 D68 1.86707 -0.00069 0.00000 -0.02534 -0.02539 1.84168 D69 1.79802 0.00073 0.00000 0.00799 0.00794 1.80597 D70 -0.04973 0.00007 0.00000 0.02942 0.02939 -0.02034 D71 -2.62238 0.00018 0.00000 -0.00332 -0.00337 -2.62575 D72 -1.85153 0.00044 0.00000 0.00089 0.00086 -1.85066 D73 2.58390 -0.00022 0.00000 0.02233 0.02231 2.60622 D74 0.01126 -0.00011 0.00000 -0.01042 -0.01045 0.00081 D75 -1.85772 -0.00028 0.00000 -0.00318 -0.00308 -1.86081 D76 1.26451 -0.00041 0.00000 -0.00764 -0.00755 1.25696 D77 0.06333 0.00020 0.00000 0.00950 0.00947 0.07280 D78 -3.09762 0.00008 0.00000 0.00504 0.00501 -3.09261 D79 2.74002 0.00011 0.00000 0.00268 0.00264 2.74266 D80 -0.42094 -0.00002 0.00000 -0.00179 -0.00182 -0.42275 D81 1.88008 0.00021 0.00000 -0.00818 -0.00824 1.87185 D82 -1.23613 0.00013 0.00000 -0.01056 -0.01059 -1.24673 D83 -0.08281 0.00005 0.00000 0.00858 0.00860 -0.07421 D84 3.08415 -0.00003 0.00000 0.00619 0.00624 3.09040 D85 -2.70501 0.00007 0.00000 -0.01908 -0.01919 -2.72420 D86 0.46196 -0.00001 0.00000 -0.02147 -0.02155 0.44041 Item Value Threshold Converged? Maximum Force 0.009353 0.000015 NO RMS Force 0.000950 0.000010 NO Maximum Displacement 0.087068 0.000060 NO RMS Displacement 0.019923 0.000040 NO Predicted change in Energy=-3.311352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862552 1.182223 0.617149 2 6 0 0.455408 0.974072 0.222111 3 6 0 -0.527668 3.526066 0.201219 4 6 0 -1.367307 2.493136 0.604261 5 1 0 -1.405675 0.401133 1.144282 6 1 0 -2.298811 2.716554 1.119403 7 6 0 1.033622 1.819247 -0.894347 8 1 0 2.126734 1.795212 -0.874235 9 1 0 0.746755 1.328012 -1.833368 10 6 0 0.489799 3.278965 -0.892710 11 1 0 1.299744 4.011501 -0.839816 12 1 0 -0.019073 3.477530 -1.845144 13 1 0 -0.840729 4.558154 0.339986 14 1 0 0.913120 -0.001136 0.370451 15 8 0 3.051000 3.448725 1.214977 16 6 0 0.867727 3.347220 2.021585 17 6 0 1.371441 2.043136 2.014727 18 1 0 0.097431 3.734472 2.672096 19 1 0 1.073256 1.240075 2.672668 20 6 0 1.953952 4.242821 1.572069 21 8 0 1.986211 5.440183 1.468701 22 6 0 2.778189 2.120038 1.560752 23 8 0 3.608431 1.258094 1.448363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391547 0.000000 3 C 2.403902 2.734876 0.000000 4 C 1.404791 2.403307 1.390819 0.000000 5 H 1.087636 2.154597 3.380158 2.160920 0.000000 6 H 2.160849 3.380399 2.152979 1.087652 2.481831 7 C 2.507169 1.514968 2.559516 2.909365 3.480980 8 H 3.396441 2.160920 3.346387 3.857637 4.300672 9 H 2.935330 2.105980 3.255017 3.430569 3.789256 10 C 2.916309 2.560574 1.514258 2.511432 4.003008 11 H 3.847478 3.326645 2.158433 3.391747 4.928559 12 H 3.470271 3.281155 2.109177 2.964178 4.508166 13 H 3.387359 3.813071 1.087414 2.147422 4.271636 14 H 2.148071 1.087445 3.813878 3.387685 2.477386 15 O 4.561833 3.721127 3.720289 4.561530 5.399516 16 C 3.107011 3.006650 2.300619 2.780943 3.823277 17 C 2.772205 2.279361 3.015711 3.113303 3.341590 18 H 3.414433 3.708151 2.557229 2.821757 3.962915 19 H 2.824156 2.541205 3.727838 3.435814 3.030658 20 C 4.267531 3.840929 2.924279 3.876700 5.121392 21 O 5.193343 4.882979 3.404401 4.547353 6.082940 22 C 3.876194 2.915563 3.841085 4.270739 4.542335 23 O 4.548226 3.394983 4.879178 5.195748 5.095891 6 7 8 9 10 6 H 0.000000 7 C 3.995680 0.000000 8 H 4.940537 1.093561 0.000000 9 H 4.463449 1.097891 1.744292 0.000000 10 C 3.484430 1.557730 2.209394 2.181074 0.000000 11 H 4.297095 2.209021 2.365805 2.914456 1.093351 12 H 3.816390 2.182220 2.894365 2.281898 1.097957 13 H 2.474870 3.540957 4.232495 4.204449 2.219497 14 H 4.273554 2.219916 2.499794 2.578979 3.540317 15 O 5.400526 3.342793 2.820139 4.370283 3.321282 16 C 3.352407 3.296191 3.518465 4.353446 2.939490 17 C 3.837428 2.937168 2.996337 3.963518 3.279902 18 H 3.031335 4.155004 4.522750 5.148969 3.615146 19 H 3.995430 3.613946 3.741458 4.518705 4.148423 20 C 4.540968 3.578257 3.464830 4.642244 3.024549 21 O 5.089359 4.427482 4.335309 5.417551 3.533606 22 C 5.130941 3.026797 2.541469 4.034115 3.549552 23 O 6.093507 3.526021 2.806845 4.354748 4.392084 11 12 13 14 15 11 H 0.000000 12 H 1.742150 0.000000 13 H 2.504473 2.572482 0.000000 14 H 4.208976 4.228353 4.885083 0.000000 15 O 2.757859 4.334803 4.140289 4.145516 0.000000 16 C 2.969094 3.969255 2.685695 3.733603 2.329721 17 C 3.468143 4.346220 3.744833 2.663222 2.331566 18 H 3.722342 4.526042 2.645247 4.462924 3.305816 19 H 4.479915 5.158490 4.484907 2.620391 3.303705 20 C 2.509718 4.019433 3.070457 4.531930 1.400577 21 O 2.800289 4.342204 3.169158 5.653815 2.272455 22 C 3.395019 4.611680 4.531142 3.065075 1.399784 23 O 4.259935 5.378835 5.649240 3.164215 2.272458 16 17 18 19 20 16 C 0.000000 17 C 1.398002 0.000000 18 H 1.080040 2.217173 0.000000 19 H 2.214997 1.080142 2.678479 0.000000 20 C 1.477853 2.318163 2.217014 3.317141 0.000000 21 O 2.436633 3.495142 2.815156 4.463623 1.202248 22 C 2.316939 1.480185 3.320835 2.217541 2.277213 23 O 3.493492 2.437454 4.467336 2.815379 3.414850 21 22 23 21 O 0.000000 22 C 3.414537 0.000000 23 O 4.485742 1.202032 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334100 -0.685974 -0.709557 2 6 0 1.413205 -1.362439 0.084639 3 6 0 1.407186 1.372238 0.117087 4 6 0 2.331611 0.718690 -0.690807 5 1 0 2.870875 -1.213167 -1.494982 6 1 0 2.868654 1.268423 -1.460460 7 6 0 1.044289 -0.789923 1.437878 8 1 0 0.100507 -1.211772 1.794521 9 1 0 1.808587 -1.144712 2.141680 10 6 0 1.019804 0.767566 1.450236 11 1 0 0.052545 1.153519 1.783204 12 1 0 1.747601 1.135956 2.185158 13 1 0 1.276811 2.447691 0.022897 14 1 0 1.292262 -2.437086 -0.029566 15 8 0 -2.036680 -0.005160 0.405384 16 6 0 -0.416990 0.700392 -1.113299 17 6 0 -0.408545 -0.697585 -1.113143 18 1 0 -0.125138 1.344048 -1.930010 19 1 0 -0.124755 -1.334419 -1.938135 20 6 0 -1.490670 1.135869 -0.195901 21 8 0 -1.884960 2.238330 0.077075 22 6 0 -1.480576 -1.141322 -0.194016 23 8 0 -1.864414 -2.247364 0.078416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959185 0.8584748 0.6610151 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3162552363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002406 -0.000657 -0.000690 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679316215 A.U. after 15 cycles NFock= 15 Conv=0.34D-09 -V/T= 2.0092 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 -0.000359593 0.000965745 -0.000101700 2 6 -0.000084415 -0.000013102 -0.000126380 3 6 0.000131904 -0.000136767 -0.000076956 4 6 0.000234008 -0.000996803 0.000023799 5 1 -0.000078010 0.000024748 -0.000013508 6 1 -0.000021517 -0.000072979 0.000029619 7 6 -0.000070259 -0.000165014 -0.000064246 8 1 -0.000048540 0.000025210 0.000124552 9 1 0.000113376 -0.000028207 -0.000049433 10 6 0.000069086 0.000205904 0.000021894 11 1 -0.000029557 0.000100904 -0.000161568 12 1 -0.000131085 -0.000127223 0.000055727 13 1 0.000052213 0.000061335 -0.000010012 14 1 0.000027636 -0.000004947 -0.000036848 15 8 0.000097001 -0.000244248 -0.000016832 16 6 -0.000303493 -0.000049062 0.000234652 17 6 -0.000071196 0.000313694 0.000350664 18 1 0.000051982 -0.000001506 0.000059756 19 1 0.000030563 -0.000137057 -0.000066173 20 6 0.000123061 0.000213682 -0.000164315 21 8 0.000063124 -0.000002631 0.000111965 22 6 0.000050075 0.000107329 -0.000197377 23 8 0.000153638 -0.000039006 0.000072719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996803 RMS 0.000210743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946942 RMS 0.000101111 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 30 31 32 33 34 35 36 39 41 42 43 44 45 46 47 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02650 0.00114 0.00245 0.00470 0.00982 Eigenvalues --- 0.01273 0.01347 0.01502 0.01733 0.02295 Eigenvalues --- 0.02586 0.02712 0.03010 0.03188 0.03535 Eigenvalues --- 0.03588 0.03928 0.04046 0.04157 0.04370 Eigenvalues --- 0.04562 0.04697 0.04765 0.05093 0.06225 Eigenvalues --- 0.06506 0.06902 0.07088 0.07849 0.09273 Eigenvalues --- 0.10205 0.10761 0.11374 0.11847 0.12120 Eigenvalues --- 0.12901 0.14605 0.17781 0.18098 0.20074 Eigenvalues --- 0.20786 0.22252 0.24136 0.25031 0.25919 Eigenvalues --- 0.26133 0.27253 0.28230 0.28433 0.28974 Eigenvalues --- 0.29022 0.29305 0.29381 0.29524 0.29603 Eigenvalues --- 0.29769 0.29827 0.29941 0.36900 0.38006 Eigenvalues --- 0.42202 0.75139 0.76135 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D80 1 0.58576 0.56761 0.14492 -0.14164 0.12753 D30 D1 D29 D4 D86 1 -0.12564 0.12248 -0.12135 0.12061 -0.11939 RFO step: Lambda0=5.766469345D-07 Lambda=-6.19970870D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01351916 RMS(Int)= 0.00014281 Iteration 2 RMS(Cart)= 0.00015799 RMS(Int)= 0.00005370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62964 0.00010 0.00000 -0.00042 -0.00038 2.62926 R2 2.65467 -0.00095 0.00000 -0.00628 -0.00620 2.64847 R3 2.05534 0.00001 0.00000 0.00026 0.00026 2.05559 R4 2.86287 -0.00008 0.00000 -0.00179 -0.00181 2.86107 R5 2.05497 0.00001 0.00000 0.00001 0.00001 2.05498 R6 4.30737 0.00021 0.00000 0.05254 0.05254 4.35990 R7 2.62827 0.00021 0.00000 0.00385 0.00389 2.63216 R8 2.86153 -0.00004 0.00000 0.00200 0.00199 2.86352 R9 2.05491 0.00004 0.00000 0.00035 0.00035 2.05527 R10 4.34754 0.00020 0.00000 -0.05466 -0.05468 4.29286 R11 2.05536 0.00002 0.00000 0.00021 0.00021 2.05558 R12 2.06653 -0.00005 0.00000 -0.00029 -0.00029 2.06624 R13 2.07471 0.00003 0.00000 0.00035 0.00035 2.07507 R14 2.94368 0.00002 0.00000 0.00026 0.00021 2.94390 R15 2.06613 0.00004 0.00000 0.00018 0.00018 2.06632 R16 2.07484 -0.00001 0.00000 -0.00026 -0.00026 2.07458 R17 2.64671 0.00016 0.00000 -0.00228 -0.00232 2.64439 R18 2.64521 -0.00013 0.00000 0.00218 0.00215 2.64736 R19 2.64184 -0.00005 0.00000 0.00198 0.00199 2.64383 R20 2.04098 0.00000 0.00000 0.00056 0.00056 2.04154 R21 2.79274 0.00030 0.00000 0.00765 0.00766 2.80040 R22 2.04117 0.00005 0.00000 -0.00007 -0.00007 2.04110 R23 2.79714 0.00021 0.00000 -0.00341 -0.00340 2.79375 R24 2.27192 -0.00001 0.00000 -0.00052 -0.00052 2.27140 R25 2.27151 0.00013 0.00000 0.00052 0.00052 2.27203 A1 2.06837 0.00010 0.00000 0.00170 0.00169 2.07006 A2 2.09800 0.00003 0.00000 -0.00008 -0.00007 2.09793 A3 2.08884 -0.00013 0.00000 -0.00099 -0.00098 2.08786 A4 2.07973 -0.00003 0.00000 0.00528 0.00511 2.08484 A5 2.08756 0.00006 0.00000 0.00168 0.00168 2.08924 A6 1.65812 -0.00003 0.00000 -0.00819 -0.00816 1.64996 A7 2.02660 -0.00005 0.00000 0.00036 0.00035 2.02695 A8 1.73608 0.00011 0.00000 -0.01124 -0.01121 1.72488 A9 1.71548 -0.00004 0.00000 0.00309 0.00309 1.71856 A10 2.08725 -0.00003 0.00000 -0.00800 -0.00825 2.07900 A11 2.08760 0.00007 0.00000 -0.00019 -0.00026 2.08734 A12 1.65001 -0.00002 0.00000 0.01087 0.01093 1.66095 A13 2.02697 -0.00007 0.00000 -0.00305 -0.00314 2.02383 A14 1.72277 0.00015 0.00000 0.01669 0.01675 1.73951 A15 1.71876 -0.00005 0.00000 -0.00121 -0.00120 1.71756 A16 2.07007 0.00006 0.00000 -0.00126 -0.00126 2.06881 A17 2.08871 -0.00010 0.00000 -0.00056 -0.00055 2.08816 A18 2.09639 0.00005 0.00000 0.00163 0.00163 2.09802 A19 1.93445 0.00001 0.00000 -0.00181 -0.00175 1.93270 A20 1.85560 0.00000 0.00000 0.00310 0.00315 1.85875 A21 1.97008 -0.00005 0.00000 -0.00094 -0.00111 1.96897 A22 1.84116 -0.00001 0.00000 -0.00159 -0.00161 1.83954 A23 1.94932 0.00002 0.00000 0.00064 0.00069 1.95000 A24 1.90600 0.00004 0.00000 0.00074 0.00079 1.90679 A25 1.96953 -0.00010 0.00000 0.00000 -0.00017 1.96936 A26 1.93208 0.00003 0.00000 0.00234 0.00240 1.93448 A27 1.86058 0.00001 0.00000 -0.00402 -0.00397 1.85660 A28 1.94902 0.00008 0.00000 0.00016 0.00020 1.94922 A29 1.90748 -0.00001 0.00000 -0.00122 -0.00116 1.90632 A30 1.83810 -0.00001 0.00000 0.00264 0.00262 1.84072 A31 1.89921 0.00003 0.00000 0.00060 0.00057 1.89978 A32 1.86207 -0.00009 0.00000 0.01030 0.01025 1.87233 A33 1.58691 0.00005 0.00000 0.01109 0.01116 1.59808 A34 1.72948 0.00011 0.00000 0.00602 0.00605 1.73553 A35 2.20731 -0.00001 0.00000 -0.00478 -0.00501 2.20231 A36 1.87442 -0.00005 0.00000 -0.00506 -0.00509 1.86933 A37 2.08303 0.00004 0.00000 -0.00450 -0.00468 2.07835 A38 1.87189 -0.00003 0.00000 -0.01139 -0.01143 1.86046 A39 1.59020 -0.00003 0.00000 -0.00766 -0.00759 1.58260 A40 1.73666 0.00003 0.00000 -0.00521 -0.00517 1.73149 A41 2.20319 0.00003 0.00000 0.00642 0.00625 2.20944 A42 1.87075 0.00005 0.00000 0.00416 0.00413 1.87488 A43 2.08038 -0.00006 0.00000 0.00245 0.00231 2.08269 A44 1.88564 -0.00004 0.00000 0.00065 0.00067 1.88631 A45 2.11968 0.00000 0.00000 0.00175 0.00174 2.12142 A46 2.27763 0.00005 0.00000 -0.00233 -0.00234 2.27528 A47 1.88631 0.00002 0.00000 -0.00089 -0.00087 1.88544 A48 2.12110 -0.00007 0.00000 -0.00198 -0.00200 2.11910 A49 2.27556 0.00005 0.00000 0.00295 0.00294 2.27850 D1 -0.62396 -0.00008 0.00000 0.00629 0.00634 -0.61762 D2 2.97585 -0.00002 0.00000 -0.01146 -0.01144 2.96442 D3 1.18712 0.00003 0.00000 -0.01051 -0.01049 1.17663 D4 2.77029 -0.00007 0.00000 0.00360 0.00362 2.77391 D5 0.08692 -0.00001 0.00000 -0.01415 -0.01416 0.07276 D6 -1.70181 0.00004 0.00000 -0.01320 -0.01321 -1.71503 D7 -0.00313 0.00003 0.00000 -0.00128 -0.00130 -0.00444 D8 -2.89303 -0.00001 0.00000 -0.00070 -0.00074 -2.89377 D9 2.88716 0.00004 0.00000 0.00152 0.00153 2.88869 D10 -0.00274 0.00000 0.00000 0.00211 0.00210 -0.00064 D11 2.80921 -0.00001 0.00000 -0.02906 -0.02908 2.78013 D12 -1.48162 -0.00001 0.00000 -0.03012 -0.03012 -1.51174 D13 0.60766 0.00000 0.00000 -0.02773 -0.02773 0.57993 D14 -0.77501 -0.00003 0.00000 -0.01163 -0.01164 -0.78665 D15 1.21734 -0.00004 0.00000 -0.01269 -0.01268 1.20466 D16 -2.97656 -0.00003 0.00000 -0.01031 -0.01029 -2.98685 D17 1.04285 -0.00004 0.00000 -0.01412 -0.01411 1.02874 D18 3.03521 -0.00004 0.00000 -0.01518 -0.01514 3.02006 D19 -1.15870 -0.00003 0.00000 -0.01279 -0.01276 -1.17146 D20 -1.00746 0.00006 0.00000 -0.00616 -0.00613 -1.01358 D21 1.23855 0.00007 0.00000 -0.00550 -0.00546 1.23309 D22 -2.95262 0.00001 0.00000 -0.00517 -0.00520 -2.95782 D23 1.09907 0.00005 0.00000 -0.00498 -0.00495 1.09412 D24 -2.93811 0.00006 0.00000 -0.00431 -0.00428 -2.94239 D25 -0.84609 -0.00001 0.00000 -0.00399 -0.00402 -0.85011 D26 -3.11803 0.00001 0.00000 -0.00665 -0.00662 -3.12465 D27 -0.87203 0.00002 0.00000 -0.00598 -0.00595 -0.87798 D28 1.21999 -0.00004 0.00000 -0.00566 -0.00569 1.21430 D29 0.61510 0.00006 0.00000 0.01426 0.01419 0.62929 D30 -2.77933 0.00007 0.00000 0.01335 0.01330 -2.76603 D31 -2.96494 -0.00003 0.00000 -0.01515 -0.01520 -2.98014 D32 -0.07618 -0.00002 0.00000 -0.01607 -0.01609 -0.09227 D33 -1.17722 -0.00010 0.00000 -0.01009 -0.01009 -1.18732 D34 1.71154 -0.00008 0.00000 -0.01101 -0.01099 1.70055 D35 -0.56551 -0.00003 0.00000 -0.03449 -0.03446 -0.59997 D36 -2.76434 -0.00009 0.00000 -0.03657 -0.03651 -2.80084 D37 1.52854 -0.00009 0.00000 -0.03864 -0.03860 1.48994 D38 2.99977 0.00002 0.00000 -0.00682 -0.00688 2.99289 D39 0.80095 -0.00004 0.00000 -0.00890 -0.00892 0.79202 D40 -1.18936 -0.00004 0.00000 -0.01097 -0.01101 -1.20038 D41 1.18529 0.00002 0.00000 -0.01365 -0.01370 1.17158 D42 -1.01354 -0.00003 0.00000 -0.01573 -0.01575 -1.02929 D43 -3.00385 -0.00004 0.00000 -0.01780 -0.01784 -3.02169 D44 1.02390 -0.00006 0.00000 -0.00727 -0.00727 1.01664 D45 -1.22260 -0.00004 0.00000 -0.00923 -0.00923 -1.23182 D46 2.96734 -0.00010 0.00000 -0.00746 -0.00741 2.95993 D47 -1.08590 -0.00005 0.00000 -0.00458 -0.00464 -1.09054 D48 2.95079 -0.00003 0.00000 -0.00653 -0.00659 2.94419 D49 0.85754 -0.00010 0.00000 -0.00476 -0.00478 0.85276 D50 3.13334 0.00000 0.00000 -0.00528 -0.00532 3.12803 D51 0.88684 0.00002 0.00000 -0.00724 -0.00728 0.87957 D52 -1.20640 -0.00005 0.00000 -0.00547 -0.00546 -1.21186 D53 -0.02759 0.00003 0.00000 0.03950 0.03950 0.01191 D54 2.16211 0.00006 0.00000 0.04277 0.04274 2.20485 D55 -2.09445 0.00009 0.00000 0.04534 0.04535 -2.04910 D56 -2.22115 0.00004 0.00000 0.04216 0.04218 -2.17896 D57 -0.03145 0.00007 0.00000 0.04543 0.04543 0.01397 D58 1.99517 0.00010 0.00000 0.04801 0.04803 2.04321 D59 2.03241 0.00002 0.00000 0.04328 0.04327 2.07568 D60 -2.06108 0.00005 0.00000 0.04654 0.04651 -2.01457 D61 -0.03445 0.00008 0.00000 0.04912 0.04912 0.01467 D62 -0.12051 0.00000 0.00000 -0.00692 -0.00691 -0.12743 D63 3.04231 -0.00004 0.00000 -0.00981 -0.00980 3.03251 D64 0.12105 -0.00002 0.00000 0.00099 0.00098 0.12203 D65 -3.04111 0.00004 0.00000 0.00495 0.00494 -3.03618 D66 -0.00979 0.00000 0.00000 0.00830 0.00828 -0.00151 D67 -1.83610 0.00005 0.00000 0.02483 0.02490 -1.81119 D68 1.84168 0.00004 0.00000 -0.00053 -0.00054 1.84114 D69 1.80597 -0.00002 0.00000 0.02940 0.02932 1.83529 D70 -0.02034 0.00004 0.00000 0.04593 0.04594 0.02560 D71 -2.62575 0.00002 0.00000 0.02057 0.02050 -2.60525 D72 -1.85066 -0.00006 0.00000 -0.00065 -0.00064 -1.85130 D73 2.60622 -0.00001 0.00000 0.01589 0.01598 2.62220 D74 0.00081 -0.00002 0.00000 -0.00947 -0.00946 -0.00866 D75 -1.86081 0.00008 0.00000 -0.00175 -0.00170 -1.86251 D76 1.25696 0.00013 0.00000 0.00156 0.00160 1.25856 D77 0.07280 0.00001 0.00000 0.01037 0.01035 0.08315 D78 -3.09261 0.00006 0.00000 0.01369 0.01365 -3.07896 D79 2.74266 -0.00005 0.00000 -0.01722 -0.01719 2.72547 D80 -0.42275 0.00000 0.00000 -0.01391 -0.01389 -0.43665 D81 1.87185 0.00002 0.00000 -0.00759 -0.00762 1.86423 D82 -1.24673 -0.00004 0.00000 -0.01193 -0.01197 -1.25870 D83 -0.07421 0.00002 0.00000 0.00564 0.00566 -0.06856 D84 3.09040 -0.00004 0.00000 0.00129 0.00130 3.09170 D85 -2.72420 -0.00001 0.00000 -0.01900 -0.01898 -2.74318 D86 0.44041 -0.00008 0.00000 -0.02335 -0.02333 0.41708 Item Value Threshold Converged? Maximum Force 0.000947 0.000015 NO RMS Force 0.000101 0.000010 NO Maximum Displacement 0.064743 0.000060 NO RMS Displacement 0.013526 0.000040 NO Predicted change in Energy=-3.205174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865897 1.180461 0.607997 2 6 0 0.449382 0.968188 0.206975 3 6 0 -0.516852 3.524680 0.217943 4 6 0 -1.363223 2.490760 0.611352 5 1 0 -1.413342 0.396200 1.126157 6 1 0 -2.292566 2.712138 1.131491 7 6 0 1.038788 1.822767 -0.895080 8 1 0 2.131328 1.807996 -0.854059 9 1 0 0.775971 1.334354 -1.842791 10 6 0 0.481306 3.277446 -0.895038 11 1 0 1.285207 4.018154 -0.868172 12 1 0 -0.053333 3.459690 -1.836399 13 1 0 -0.829864 4.557074 0.356007 14 1 0 0.906290 -0.007811 0.352591 15 8 0 3.053253 3.443241 1.213809 16 6 0 0.863898 3.353198 2.013682 17 6 0 1.371118 2.049372 2.024787 18 1 0 0.104194 3.747644 2.672765 19 1 0 1.063407 1.244328 2.675820 20 6 0 1.959778 4.243378 1.563487 21 8 0 1.997413 5.440230 1.459250 22 6 0 2.776761 2.117362 1.571826 23 8 0 3.607988 1.254579 1.470780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391344 0.000000 3 C 2.401944 2.733016 0.000000 4 C 1.401509 2.401517 1.392877 0.000000 5 H 1.087774 2.154486 3.378747 2.157479 0.000000 6 H 2.157653 3.378516 2.155912 1.087765 2.477223 7 C 2.509905 1.514011 2.560340 2.912938 3.483308 8 H 3.393341 2.158706 3.333023 3.850387 4.298733 9 H 2.953943 2.107672 3.273460 3.454887 3.806295 10 C 2.910570 2.558930 1.515311 2.508061 3.997061 11 H 3.854715 3.340185 2.161152 3.396484 4.937415 12 H 3.439508 3.261239 2.106986 2.940428 4.473403 13 H 3.386195 3.812975 1.087601 2.149262 4.271587 14 H 2.148923 1.087448 3.810768 3.385337 2.478371 15 O 4.565843 3.730918 3.707294 4.558008 5.407644 16 C 3.112704 3.020643 2.271685 2.769548 3.836321 17 C 2.786851 2.307162 3.000942 3.109541 3.360615 18 H 3.434353 3.731575 2.541960 2.825331 3.990876 19 H 2.828814 2.558999 3.706532 3.421134 3.042214 20 C 4.275379 3.853348 2.908730 3.875638 5.135170 21 O 5.202770 4.895278 3.395837 4.551064 6.098069 22 C 3.882745 2.932595 3.829024 4.266311 4.551701 23 O 4.556922 3.414090 4.872090 5.194199 5.105814 6 7 8 9 10 6 H 0.000000 7 C 3.999486 0.000000 8 H 4.932618 1.093410 0.000000 9 H 4.490052 1.098079 1.743250 0.000000 10 C 3.481488 1.557844 2.209872 2.181896 0.000000 11 H 4.301720 2.209337 2.366626 2.900342 1.093447 12 H 3.792277 2.181359 2.909610 2.281412 1.097821 13 H 2.478844 3.540270 4.217860 4.218927 2.218496 14 H 4.270537 2.219292 2.500776 2.576450 3.539789 15 O 5.396209 3.336378 2.792857 4.356170 3.330110 16 C 3.339534 3.291459 3.495420 4.353831 2.934751 17 C 3.828815 2.947443 2.987296 3.977891 3.290184 18 H 3.031874 4.160305 4.506661 5.163865 3.618358 19 H 3.975170 3.617530 3.730713 4.528639 4.150113 20 C 4.540237 3.571013 3.435847 4.633201 3.027086 21 O 5.094491 4.421297 4.308416 5.408661 3.538204 22 C 5.123059 3.031990 2.529270 4.034337 3.563752 23 O 6.087375 3.538491 2.809212 4.359638 4.411942 11 12 13 14 15 11 H 0.000000 12 H 1.743856 0.000000 13 H 2.502513 2.571749 0.000000 14 H 4.224007 4.211427 4.883894 0.000000 15 O 2.791264 4.353724 4.129775 4.154625 0.000000 16 C 2.987432 3.959264 2.658200 3.749320 2.332634 17 C 3.500385 4.350496 3.730646 2.691525 2.330265 18 H 3.742486 4.521094 2.625835 4.486648 3.304264 19 H 4.505905 5.149277 4.465455 2.643847 3.306385 20 C 2.533522 4.028151 3.055898 4.544086 1.399351 21 O 2.818942 4.357683 3.160792 5.665368 2.272224 22 C 3.433851 4.628960 4.520857 3.082460 1.400921 23 O 4.301553 5.404186 5.643024 3.184831 2.272446 16 17 18 19 20 16 C 0.000000 17 C 1.399056 0.000000 18 H 1.080337 2.215649 0.000000 19 H 2.219361 1.080104 2.680800 0.000000 20 C 1.481907 2.317969 2.217981 3.321907 0.000000 21 O 2.438842 3.494280 2.814559 4.467438 1.201971 22 C 2.319822 1.478387 3.318508 2.217334 2.277603 23 O 3.496995 2.437664 4.465054 2.815513 3.414398 21 22 23 21 O 0.000000 22 C 3.414894 0.000000 23 O 4.484836 1.202308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342291 -0.685053 -0.701578 2 6 0 1.429435 -1.362014 0.101078 3 6 0 1.391101 1.370731 0.097375 4 6 0 2.325299 0.716353 -0.702106 5 1 0 2.887079 -1.216500 -1.478766 6 1 0 2.857446 1.260545 -1.479219 7 6 0 1.043074 -0.778976 1.443844 8 1 0 0.089943 -1.191833 1.785361 9 1 0 1.790368 -1.135305 2.165203 10 6 0 1.030210 0.778815 1.444803 11 1 0 0.074938 1.174698 1.800274 12 1 0 1.781978 1.146071 2.155562 13 1 0 1.259004 2.445780 -0.001089 14 1 0 1.312048 -2.437823 -0.005684 15 8 0 -2.034714 -0.011396 0.409698 16 6 0 -0.414199 0.702357 -1.108744 17 6 0 -0.413354 -0.696673 -1.117300 18 1 0 -0.139201 1.345363 -1.932181 19 1 0 -0.118110 -1.335351 -1.936780 20 6 0 -1.493651 1.131944 -0.188806 21 8 0 -1.893498 2.232635 0.082001 22 6 0 -1.479911 -1.145602 -0.197220 23 8 0 -1.866445 -2.252106 0.070706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961197 0.8568170 0.6602478 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0524556803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001235 -0.000463 -0.001069 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679319551 A.U. after 13 cycles NFock= 13 Conv=0.84D-09 -V/T= 2.0092 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 0.000405365 -0.001111845 0.000106386 2 6 0.000148537 0.000177823 0.000283447 3 6 -0.000217145 0.000083745 -0.000141763 4 6 -0.000361277 0.001270859 0.000018417 5 1 0.000115918 -0.000050175 -0.000023079 6 1 0.000044750 0.000080550 -0.000047912 7 6 0.000095567 -0.000053456 0.000062646 8 1 0.000075258 -0.000012911 -0.000022452 9 1 0.000005348 0.000009553 0.000039434 10 6 -0.000039275 -0.000018973 0.000126582 11 1 0.000004935 0.000005531 0.000059084 12 1 0.000021674 0.000047926 -0.000006091 13 1 0.000024845 -0.000082873 0.000178755 14 1 -0.000071224 -0.000023046 0.000008985 15 8 -0.000127698 0.000302081 -0.000049017 16 6 0.000670096 -0.000288240 -0.000207946 17 6 -0.000190045 -0.000219891 -0.000674566 18 1 -0.000070626 0.000044649 -0.000114189 19 1 -0.000011000 0.000193374 0.000114933 20 6 -0.000190446 -0.000394814 0.000157256 21 8 -0.000065284 0.000004727 -0.000105393 22 6 -0.000070504 -0.000012124 0.000328012 23 8 -0.000197772 0.000047530 -0.000091529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270859 RMS 0.000273913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133764 RMS 0.000133009 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 25 26 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02539 0.00158 0.00182 0.00490 0.00981 Eigenvalues --- 0.01254 0.01321 0.01468 0.01755 0.02287 Eigenvalues --- 0.02564 0.02715 0.02982 0.03168 0.03534 Eigenvalues --- 0.03606 0.03920 0.04049 0.04177 0.04368 Eigenvalues --- 0.04558 0.04665 0.04780 0.05102 0.06232 Eigenvalues --- 0.06503 0.06903 0.07085 0.07835 0.09259 Eigenvalues --- 0.10182 0.10763 0.11386 0.11901 0.12096 Eigenvalues --- 0.12815 0.14580 0.17790 0.18110 0.20085 Eigenvalues --- 0.20780 0.22358 0.24139 0.25033 0.25905 Eigenvalues --- 0.26308 0.27270 0.28291 0.28433 0.28972 Eigenvalues --- 0.29022 0.29305 0.29384 0.29525 0.29608 Eigenvalues --- 0.29773 0.29828 0.29946 0.37082 0.38074 Eigenvalues --- 0.42309 0.75139 0.76139 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D80 1 0.59167 0.55910 -0.15104 0.13790 0.13533 D30 D29 D12 D79 R19 1 -0.12780 -0.12301 -0.11774 0.11706 -0.11681 RFO step: Lambda0=1.305432264D-06 Lambda=-3.25213666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508806 RMS(Int)= 0.00002441 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00001534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 -0.00011 0.00000 0.00036 0.00036 2.62962 R2 2.64847 0.00113 0.00000 0.00336 0.00337 2.65184 R3 2.05559 -0.00003 0.00000 -0.00016 -0.00016 2.05544 R4 2.86107 0.00002 0.00000 0.00106 0.00106 2.86213 R5 2.05498 -0.00001 0.00000 0.00004 0.00004 2.05502 R6 4.35990 -0.00042 0.00000 -0.03241 -0.03241 4.32750 R7 2.63216 -0.00027 0.00000 -0.00250 -0.00249 2.62966 R8 2.86352 -0.00005 0.00000 -0.00139 -0.00139 2.86213 R9 2.05527 -0.00006 0.00000 -0.00025 -0.00025 2.05502 R10 4.29286 -0.00024 0.00000 0.03365 0.03364 4.32650 R11 2.05558 -0.00004 0.00000 -0.00014 -0.00014 2.05544 R12 2.06624 0.00007 0.00000 0.00008 0.00008 2.06633 R13 2.07507 -0.00004 0.00000 -0.00028 -0.00028 2.07479 R14 2.94390 0.00018 0.00000 0.00032 0.00032 2.94422 R15 2.06632 0.00001 0.00000 0.00001 0.00001 2.06633 R16 2.07458 0.00000 0.00000 0.00020 0.00020 2.07478 R17 2.64439 -0.00026 0.00000 0.00140 0.00139 2.64578 R18 2.64736 0.00010 0.00000 -0.00145 -0.00146 2.64590 R19 2.64383 -0.00028 0.00000 -0.00161 -0.00161 2.64222 R20 2.04154 0.00000 0.00000 -0.00035 -0.00035 2.04119 R21 2.80040 -0.00043 0.00000 -0.00447 -0.00447 2.79593 R22 2.04110 -0.00007 0.00000 0.00007 0.00007 2.04117 R23 2.79375 -0.00026 0.00000 0.00208 0.00208 2.79583 R24 2.27140 0.00001 0.00000 0.00032 0.00032 2.27172 R25 2.27203 -0.00016 0.00000 -0.00032 -0.00032 2.27171 A1 2.07006 -0.00010 0.00000 -0.00076 -0.00075 2.06931 A2 2.09793 -0.00008 0.00000 -0.00041 -0.00041 2.09751 A3 2.08786 0.00018 0.00000 0.00058 0.00057 2.08844 A4 2.08484 0.00007 0.00000 -0.00183 -0.00187 2.08297 A5 2.08924 -0.00009 0.00000 -0.00126 -0.00126 2.08798 A6 1.64996 0.00006 0.00000 0.00475 0.00476 1.65472 A7 2.02695 0.00004 0.00000 -0.00069 -0.00070 2.02625 A8 1.72488 -0.00018 0.00000 0.00557 0.00558 1.73046 A9 1.71856 0.00007 0.00000 -0.00154 -0.00154 1.71702 A10 2.07900 0.00010 0.00000 0.00392 0.00386 2.08285 A11 2.08734 -0.00012 0.00000 0.00056 0.00052 2.08786 A12 1.66095 0.00005 0.00000 -0.00599 -0.00598 1.65497 A13 2.02383 0.00008 0.00000 0.00251 0.00247 2.02629 A14 1.73951 -0.00026 0.00000 -0.00887 -0.00885 1.73066 A15 1.71756 0.00007 0.00000 -0.00055 -0.00055 1.71701 A16 2.06881 -0.00011 0.00000 0.00046 0.00047 2.06929 A17 2.08816 0.00013 0.00000 0.00029 0.00029 2.08844 A18 2.09802 -0.00003 0.00000 -0.00047 -0.00048 2.09754 A19 1.93270 -0.00002 0.00000 0.00077 0.00077 1.93347 A20 1.85875 0.00001 0.00000 -0.00097 -0.00096 1.85779 A21 1.96897 0.00001 0.00000 0.00052 0.00051 1.96948 A22 1.83954 -0.00001 0.00000 0.00033 0.00033 1.83988 A23 1.95000 0.00001 0.00000 -0.00041 -0.00041 1.94959 A24 1.90679 0.00000 0.00000 -0.00030 -0.00030 1.90649 A25 1.96936 0.00010 0.00000 0.00009 0.00009 1.96945 A26 1.93448 -0.00004 0.00000 -0.00097 -0.00097 1.93351 A27 1.85660 -0.00004 0.00000 0.00117 0.00117 1.85777 A28 1.94922 -0.00006 0.00000 0.00034 0.00034 1.94955 A29 1.90632 0.00003 0.00000 0.00017 0.00017 1.90649 A30 1.84072 0.00001 0.00000 -0.00079 -0.00079 1.83993 A31 1.89978 -0.00015 0.00000 -0.00050 -0.00051 1.89926 A32 1.87233 0.00014 0.00000 -0.00543 -0.00544 1.86689 A33 1.59808 -0.00008 0.00000 -0.00861 -0.00859 1.58949 A34 1.73553 -0.00017 0.00000 -0.00224 -0.00223 1.73330 A35 2.20231 0.00000 0.00000 0.00346 0.00338 2.20569 A36 1.86933 0.00010 0.00000 0.00302 0.00300 1.87233 A37 2.07835 -0.00006 0.00000 0.00266 0.00260 2.08095 A38 1.86046 0.00009 0.00000 0.00621 0.00620 1.86666 A39 1.58260 0.00005 0.00000 0.00663 0.00665 1.58926 A40 1.73149 -0.00007 0.00000 0.00153 0.00155 1.73303 A41 2.20944 -0.00006 0.00000 -0.00357 -0.00363 2.20581 A42 1.87488 -0.00006 0.00000 -0.00242 -0.00243 1.87244 A43 2.08269 0.00008 0.00000 -0.00154 -0.00159 2.08110 A44 1.88631 0.00009 0.00000 -0.00030 -0.00030 1.88601 A45 2.12142 -0.00001 0.00000 -0.00106 -0.00106 2.12035 A46 2.27528 -0.00008 0.00000 0.00135 0.00134 2.27662 A47 1.88544 0.00001 0.00000 0.00051 0.00051 1.88595 A48 2.11910 0.00007 0.00000 0.00123 0.00122 2.12032 A49 2.27850 -0.00008 0.00000 -0.00178 -0.00179 2.27671 D1 -0.61762 0.00007 0.00000 -0.00375 -0.00374 -0.62137 D2 2.96442 0.00001 0.00000 0.00600 0.00601 2.97042 D3 1.17663 -0.00009 0.00000 0.00521 0.00521 1.18185 D4 2.77391 0.00008 0.00000 -0.00119 -0.00119 2.77271 D5 0.07276 0.00002 0.00000 0.00856 0.00856 0.08132 D6 -1.71503 -0.00008 0.00000 0.00777 0.00777 -1.70726 D7 -0.00444 0.00000 0.00000 0.00451 0.00450 0.00006 D8 -2.89377 0.00006 0.00000 0.00335 0.00334 -2.89043 D9 2.88869 -0.00004 0.00000 0.00182 0.00182 2.89051 D10 -0.00064 0.00001 0.00000 0.00066 0.00065 0.00002 D11 2.78013 -0.00001 0.00000 0.00837 0.00837 2.78850 D12 -1.51174 -0.00002 0.00000 0.00861 0.00861 -1.50313 D13 0.57993 -0.00001 0.00000 0.00791 0.00791 0.58784 D14 -0.78665 0.00001 0.00000 -0.00117 -0.00117 -0.78783 D15 1.20466 0.00000 0.00000 -0.00093 -0.00093 1.20374 D16 -2.98685 0.00001 0.00000 -0.00163 -0.00163 -2.98849 D17 1.02874 0.00000 0.00000 -0.00010 -0.00011 1.02864 D18 3.02006 -0.00001 0.00000 0.00014 0.00014 3.02020 D19 -1.17146 0.00000 0.00000 -0.00057 -0.00057 -1.17202 D20 -1.01358 -0.00007 0.00000 -0.00210 -0.00211 -1.01569 D21 1.23309 -0.00009 0.00000 -0.00176 -0.00175 1.23134 D22 -2.95782 -0.00001 0.00000 -0.00188 -0.00189 -2.95970 D23 1.09412 -0.00001 0.00000 -0.00187 -0.00187 1.09225 D24 -2.94239 -0.00003 0.00000 -0.00152 -0.00151 -2.94390 D25 -0.85011 0.00005 0.00000 -0.00165 -0.00165 -0.85176 D26 -3.12465 0.00000 0.00000 -0.00158 -0.00158 -3.12624 D27 -0.87798 -0.00003 0.00000 -0.00124 -0.00122 -0.87920 D28 1.21430 0.00006 0.00000 -0.00136 -0.00136 1.21294 D29 0.62929 -0.00008 0.00000 -0.00775 -0.00777 0.62152 D30 -2.76603 -0.00011 0.00000 -0.00647 -0.00648 -2.77251 D31 -2.98014 0.00009 0.00000 0.00940 0.00939 -2.97074 D32 -0.09227 0.00006 0.00000 0.01069 0.01068 -0.08159 D33 -1.18732 0.00017 0.00000 0.00527 0.00527 -1.18205 D34 1.70055 0.00014 0.00000 0.00655 0.00656 1.70710 D35 -0.59997 0.00001 0.00000 0.01138 0.01139 -0.58858 D36 -2.80084 0.00004 0.00000 0.01164 0.01165 -2.78919 D37 1.48994 0.00007 0.00000 0.01241 0.01242 1.50236 D38 2.99289 -0.00010 0.00000 -0.00463 -0.00465 2.98825 D39 0.79202 -0.00006 0.00000 -0.00438 -0.00439 0.78763 D40 -1.20038 -0.00004 0.00000 -0.00361 -0.00362 -1.20400 D41 1.17158 -0.00006 0.00000 0.00009 0.00009 1.17167 D42 -1.02929 -0.00002 0.00000 0.00034 0.00034 -1.02895 D43 -3.02169 0.00000 0.00000 0.00111 0.00111 -3.02058 D44 1.01664 0.00006 0.00000 -0.00160 -0.00158 1.01505 D45 -1.23182 0.00005 0.00000 -0.00018 -0.00018 -1.23200 D46 2.95993 0.00014 0.00000 -0.00083 -0.00082 2.95911 D47 -1.09054 -0.00001 0.00000 -0.00233 -0.00233 -1.09287 D48 2.94419 -0.00002 0.00000 -0.00090 -0.00093 2.94326 D49 0.85276 0.00008 0.00000 -0.00156 -0.00157 0.85119 D50 3.12803 -0.00004 0.00000 -0.00250 -0.00250 3.12553 D51 0.87957 -0.00005 0.00000 -0.00108 -0.00109 0.87847 D52 -1.21186 0.00004 0.00000 -0.00173 -0.00173 -1.21359 D53 0.01191 -0.00002 0.00000 -0.01143 -0.01143 0.00049 D54 2.20485 -0.00004 0.00000 -0.01239 -0.01239 2.19247 D55 -2.04910 -0.00004 0.00000 -0.01306 -0.01306 -2.06216 D56 -2.17896 0.00000 0.00000 -0.01254 -0.01254 -2.19150 D57 0.01397 -0.00003 0.00000 -0.01350 -0.01350 0.00048 D58 2.04321 -0.00003 0.00000 -0.01417 -0.01417 2.02904 D59 2.07568 0.00000 0.00000 -0.01252 -0.01251 2.06317 D60 -2.01457 -0.00002 0.00000 -0.01348 -0.01348 -2.02804 D61 0.01467 -0.00002 0.00000 -0.01415 -0.01415 0.00052 D62 -0.12743 -0.00002 0.00000 0.00434 0.00434 -0.12309 D63 3.03251 0.00002 0.00000 0.00519 0.00519 3.03770 D64 0.12203 0.00006 0.00000 0.00106 0.00106 0.12309 D65 -3.03618 -0.00003 0.00000 -0.00156 -0.00156 -3.03774 D66 -0.00151 0.00003 0.00000 0.00187 0.00187 0.00036 D67 -1.81119 -0.00008 0.00000 -0.01046 -0.01043 -1.82163 D68 1.84114 -0.00003 0.00000 0.00517 0.00516 1.84630 D69 1.83529 0.00004 0.00000 -0.01248 -0.01251 1.82278 D70 0.02560 -0.00007 0.00000 -0.02481 -0.02481 0.00080 D71 -2.60525 -0.00002 0.00000 -0.00918 -0.00921 -2.61446 D72 -1.85130 0.00012 0.00000 0.00537 0.00537 -1.84593 D73 2.62220 0.00001 0.00000 -0.00696 -0.00693 2.61527 D74 -0.00866 0.00006 0.00000 0.00866 0.00867 0.00001 D75 -1.86251 -0.00013 0.00000 -0.00235 -0.00234 -1.86485 D76 1.25856 -0.00017 0.00000 -0.00334 -0.00333 1.25523 D77 0.08315 -0.00001 0.00000 -0.00824 -0.00825 0.07490 D78 -3.07896 -0.00006 0.00000 -0.00923 -0.00924 -3.08821 D79 2.72547 0.00008 0.00000 0.00838 0.00838 2.73385 D80 -0.43665 0.00004 0.00000 0.00739 0.00739 -0.42925 D81 1.86423 -0.00003 0.00000 0.00030 0.00029 1.86452 D82 -1.25870 0.00007 0.00000 0.00319 0.00318 -1.25552 D83 -0.06856 -0.00008 0.00000 -0.00636 -0.00635 -0.07491 D84 3.09170 0.00002 0.00000 -0.00347 -0.00346 3.08824 D85 -2.74318 0.00001 0.00000 0.00860 0.00860 -2.73457 D86 0.41708 0.00011 0.00000 0.01149 0.01150 0.42857 Item Value Threshold Converged? Maximum Force 0.001134 0.000015 NO RMS Force 0.000133 0.000010 NO Maximum Displacement 0.017024 0.000060 NO RMS Displacement 0.005090 0.000040 NO Predicted change in Energy=-1.572771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863224 1.181453 0.611411 2 6 0 0.454331 0.973927 0.214737 3 6 0 -0.525801 3.526105 0.209349 4 6 0 -1.366319 2.491460 0.608690 5 1 0 -1.407328 0.397029 1.132663 6 1 0 -2.296332 2.711933 1.127864 7 6 0 1.039122 1.825999 -0.892477 8 1 0 2.131892 1.812803 -0.856128 9 1 0 0.772539 1.333945 -1.837074 10 6 0 0.480280 3.280337 -0.895793 11 1 0 1.283017 4.022018 -0.861651 12 1 0 -0.046221 3.463332 -1.841705 13 1 0 -0.838872 4.557924 0.350501 14 1 0 0.912378 -0.001572 0.360292 15 8 0 3.054686 3.438735 1.213777 16 6 0 0.868204 3.350233 2.016990 17 6 0 1.369339 2.044927 2.020249 18 1 0 0.103841 3.744626 2.670386 19 1 0 1.063794 1.242935 2.676113 20 6 0 1.960746 4.239229 1.564126 21 8 0 1.998351 5.435946 1.456446 22 6 0 2.776823 2.113336 1.569481 23 8 0 3.605760 1.248768 1.466933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391535 0.000000 3 C 2.402686 2.733916 0.000000 4 C 1.403292 2.402680 1.391558 0.000000 5 H 1.087691 2.154338 3.379454 2.159368 0.000000 6 H 2.159372 3.379439 2.154373 1.087692 2.479744 7 C 2.509191 1.514572 2.559954 2.912471 3.482566 8 H 3.394554 2.159786 3.336762 3.852759 4.299510 9 H 2.948568 2.107320 3.267889 3.449104 3.801180 10 C 2.912384 2.559975 1.514576 2.509128 3.998895 11 H 3.852930 3.337093 2.159814 3.394627 4.935158 12 H 3.448514 3.267513 2.107312 2.948157 4.483491 13 H 3.386624 3.812589 1.087469 2.148287 4.271764 14 H 2.148342 1.087471 3.812564 3.386646 2.477191 15 O 4.561599 3.719571 3.719731 4.561661 5.400752 16 C 3.110804 3.011019 2.289486 2.777390 3.831644 17 C 2.777544 2.290012 3.010781 3.110581 3.348620 18 H 3.427017 3.718847 2.549686 2.825311 3.981786 19 H 2.824920 2.549937 3.718145 3.426150 3.033849 20 C 4.269949 3.840876 2.920083 3.877746 5.127629 21 O 5.196480 4.882156 3.402071 4.550790 6.090498 22 C 3.877660 2.920198 3.840990 4.269862 4.543527 23 O 4.550634 3.402211 4.882374 5.196387 5.095905 6 7 8 9 10 6 H 0.000000 7 C 3.998989 0.000000 8 H 4.934960 1.093454 0.000000 9 H 4.484159 1.097929 1.743387 0.000000 10 C 3.482505 1.558016 2.209763 2.181712 0.000000 11 H 4.299562 2.209736 2.366697 2.904785 1.093455 12 H 3.800782 2.181711 2.905132 2.281377 1.097926 13 H 2.477128 3.540518 4.221029 4.216180 2.219379 14 H 4.271779 2.219349 2.501769 2.575185 3.540535 15 O 5.400835 3.331624 2.789213 4.352703 3.332108 16 C 3.348472 3.288996 3.495054 4.350675 2.939332 17 C 3.831239 2.939548 2.984781 3.967443 3.289371 18 H 3.034247 4.153296 4.503469 5.155166 3.615923 19 H 3.980638 3.615992 3.733940 4.523490 4.153313 20 C 4.543750 3.564823 3.431394 4.628247 3.026955 21 O 5.096323 4.412400 4.300349 5.401509 3.533301 22 C 5.127401 3.027111 2.527813 4.028551 3.565611 23 O 6.090198 3.533785 2.808386 4.353258 4.413431 11 12 13 14 15 11 H 0.000000 12 H 1.743419 0.000000 13 H 2.501784 2.575305 0.000000 14 H 4.221350 4.215835 4.884258 0.000000 15 O 2.790418 4.353413 4.142176 4.141694 0.000000 16 C 2.984952 3.967177 2.673913 3.739143 2.331027 17 C 3.495953 4.350905 3.738905 2.674402 2.330986 18 H 3.733991 4.523341 2.632874 4.474848 3.304961 19 H 4.504124 5.154899 4.474122 2.633391 3.305089 20 C 2.528021 4.028600 3.067949 4.531300 1.400086 21 O 2.807930 4.353078 3.169207 5.652211 2.272352 22 C 3.432918 4.629067 4.531575 3.067756 1.400149 23 O 4.302134 5.402624 5.652583 3.168960 2.272384 16 17 18 19 20 16 C 0.000000 17 C 1.398202 0.000000 18 H 1.080150 2.216560 0.000000 19 H 2.216620 1.080142 2.679552 0.000000 20 C 1.479542 2.317924 2.217327 3.319460 0.000000 21 O 2.437548 3.494644 2.814851 4.465683 1.202140 22 C 2.317974 1.479487 3.319327 2.217363 2.277154 23 O 3.494700 2.437541 4.465539 2.814913 3.414436 21 22 23 21 O 0.000000 22 C 3.414460 0.000000 23 O 4.485124 1.202136 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333411 -0.702208 -0.700469 2 6 0 1.410087 -1.367093 0.100637 3 6 0 1.410392 1.366822 0.099559 4 6 0 2.333554 0.701084 -0.701064 5 1 0 2.871062 -1.240815 -1.477583 6 1 0 2.871300 1.238929 -1.478640 7 6 0 1.033563 -0.778562 1.444434 8 1 0 0.078345 -1.182478 1.790920 9 1 0 1.781129 -1.140274 2.162596 10 6 0 1.034108 0.779453 1.443935 11 1 0 0.079322 1.184219 1.790625 12 1 0 1.782297 1.141103 2.161475 13 1 0 1.284957 2.441985 -0.004756 14 1 0 1.284149 -2.442273 -0.002903 15 8 0 -2.035419 0.000152 0.407772 16 6 0 -0.413090 0.699042 -1.113178 17 6 0 -0.413302 -0.699160 -1.113147 18 1 0 -0.126828 1.339605 -1.934431 19 1 0 -0.126610 -1.339948 -1.934064 20 6 0 -1.485920 1.138631 -0.194024 21 8 0 -1.876925 2.242676 0.076789 22 6 0 -1.486198 -1.138524 -0.194051 23 8 0 -1.877499 -2.242448 0.076811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960822 0.8577665 0.6607011 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2153717699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001322 0.000281 0.003122 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335410 A.U. after 12 cycles NFock= 12 Conv=0.71D-09 -V/T= 2.0092 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 -0.000002489 -0.000030151 0.000015393 2 6 0.000017859 0.000015268 -0.000008698 3 6 0.000004329 0.000004352 -0.000001954 4 6 -0.000017184 0.000019277 0.000005385 5 1 0.000003014 -0.000003218 -0.000005739 6 1 0.000001146 0.000003896 -0.000006498 7 6 0.000006500 -0.000029097 0.000011152 8 1 0.000005572 -0.000006363 0.000000352 9 1 0.000004079 -0.000004949 0.000002711 10 6 -0.000006738 0.000020526 0.000012787 11 1 -0.000002123 0.000009883 0.000002405 12 1 0.000000027 0.000007673 0.000002479 13 1 0.000004925 0.000000806 0.000003986 14 1 -0.000005041 0.000001074 0.000006448 15 8 -0.000005724 -0.000009068 -0.000005788 16 6 0.000002431 0.000007309 -0.000005815 17 6 0.000004215 -0.000016908 -0.000019602 18 1 -0.000007305 -0.000002565 -0.000008136 19 1 0.000002174 0.000003682 0.000004197 20 6 -0.000000437 0.000005218 0.000004664 21 8 -0.000004833 0.000003306 -0.000004116 22 6 -0.000006343 0.000007928 -0.000002417 23 8 0.000001947 -0.000007880 -0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030151 RMS 0.000009365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035793 RMS 0.000006603 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02493 0.00133 0.00355 0.00657 0.00968 Eigenvalues --- 0.01293 0.01320 0.01497 0.01773 0.02250 Eigenvalues --- 0.02602 0.02683 0.02968 0.03183 0.03510 Eigenvalues --- 0.03640 0.03892 0.04045 0.04222 0.04358 Eigenvalues --- 0.04562 0.04611 0.04758 0.05048 0.06207 Eigenvalues --- 0.06520 0.06904 0.07077 0.07851 0.09124 Eigenvalues --- 0.10039 0.10769 0.11415 0.11701 0.11971 Eigenvalues --- 0.12419 0.14501 0.17764 0.18093 0.20092 Eigenvalues --- 0.20780 0.22359 0.24136 0.25041 0.25846 Eigenvalues --- 0.26227 0.27216 0.28302 0.28434 0.28947 Eigenvalues --- 0.29018 0.29275 0.29357 0.29524 0.29610 Eigenvalues --- 0.29768 0.29833 0.29944 0.37041 0.38087 Eigenvalues --- 0.42447 0.75140 0.76142 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D73 1 0.57259 0.57236 -0.15759 0.13165 0.12901 D30 D29 D79 D12 D1 1 -0.12676 -0.12399 0.12123 -0.11926 0.11902 RFO step: Lambda0=1.191738775D-08 Lambda=-6.70782584D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030990 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 0.00001 0.00000 0.00001 0.00001 2.62963 R2 2.65184 0.00003 0.00000 0.00008 0.00008 2.65192 R3 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R4 2.86213 -0.00001 0.00000 -0.00004 -0.00004 2.86209 R5 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05502 R6 4.32750 -0.00002 0.00000 -0.00047 -0.00047 4.32703 R7 2.62966 0.00001 0.00000 -0.00004 -0.00004 2.62962 R8 2.86213 -0.00001 0.00000 -0.00006 -0.00006 2.86208 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32650 -0.00002 0.00000 0.00079 0.00079 4.32729 R11 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R12 2.06633 0.00001 0.00000 0.00001 0.00001 2.06634 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94422 0.00004 0.00000 0.00013 0.00013 2.94435 R15 2.06633 0.00001 0.00000 0.00001 0.00001 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.64578 0.00001 0.00000 0.00010 0.00010 2.64588 R18 2.64590 0.00000 0.00000 -0.00008 -0.00008 2.64582 R19 2.64222 0.00001 0.00000 -0.00002 -0.00002 2.64220 R20 2.04119 0.00000 0.00000 -0.00002 -0.00002 2.04117 R21 2.79593 0.00000 0.00000 -0.00008 -0.00008 2.79585 R22 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R23 2.79583 -0.00001 0.00000 0.00003 0.00003 2.79586 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27171 R25 2.27171 0.00001 0.00000 0.00002 0.00002 2.27172 A1 2.06931 0.00000 0.00000 -0.00002 -0.00002 2.06929 A2 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09750 A3 2.08844 0.00001 0.00000 0.00005 0.00005 2.08849 A4 2.08297 0.00001 0.00000 0.00000 0.00000 2.08297 A5 2.08798 -0.00001 0.00000 -0.00007 -0.00007 2.08791 A6 1.65472 0.00001 0.00000 0.00019 0.00019 1.65490 A7 2.02625 0.00000 0.00000 0.00004 0.00004 2.02630 A8 1.73046 -0.00002 0.00000 0.00000 0.00000 1.73046 A9 1.71702 0.00000 0.00000 -0.00013 -0.00013 1.71689 A10 2.08285 0.00001 0.00000 0.00015 0.00015 2.08301 A11 2.08786 0.00000 0.00000 0.00005 0.00005 2.08791 A12 1.65497 0.00001 0.00000 -0.00009 -0.00009 1.65488 A13 2.02629 0.00000 0.00000 0.00000 0.00000 2.02630 A14 1.73066 -0.00002 0.00000 -0.00028 -0.00028 1.73038 A15 1.71701 0.00000 0.00000 -0.00010 -0.00010 1.71691 A16 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A17 2.08844 0.00001 0.00000 0.00004 0.00004 2.08849 A18 2.09754 0.00000 0.00000 -0.00003 -0.00003 2.09751 A19 1.93347 0.00000 0.00000 0.00001 0.00001 1.93348 A20 1.85779 0.00000 0.00000 -0.00003 -0.00003 1.85776 A21 1.96948 0.00000 0.00000 -0.00002 -0.00002 1.96946 A22 1.83988 0.00000 0.00000 -0.00002 -0.00002 1.83986 A23 1.94959 0.00001 0.00000 0.00004 0.00004 1.94963 A24 1.90649 0.00000 0.00000 0.00002 0.00002 1.90650 A25 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A26 1.93351 -0.00001 0.00000 -0.00003 -0.00003 1.93347 A27 1.85777 0.00000 0.00000 0.00000 0.00000 1.85778 A28 1.94955 0.00001 0.00000 0.00009 0.00009 1.94964 A29 1.90649 0.00000 0.00000 0.00001 0.00001 1.90650 A30 1.83993 0.00000 0.00000 -0.00008 -0.00008 1.83984 A31 1.89926 0.00001 0.00000 0.00001 0.00001 1.89928 A32 1.86689 0.00001 0.00000 -0.00015 -0.00015 1.86673 A33 1.58949 0.00000 0.00000 -0.00021 -0.00021 1.58927 A34 1.73330 -0.00001 0.00000 -0.00027 -0.00027 1.73303 A35 2.20569 0.00000 0.00000 0.00010 0.00010 2.20578 A36 1.87233 0.00000 0.00000 0.00007 0.00007 1.87240 A37 2.08095 0.00000 0.00000 0.00017 0.00017 2.08112 A38 1.86666 0.00000 0.00000 0.00014 0.00014 1.86680 A39 1.58926 0.00000 0.00000 0.00005 0.00005 1.58930 A40 1.73303 -0.00001 0.00000 -0.00002 -0.00002 1.73302 A41 2.20581 0.00000 0.00000 -0.00004 -0.00004 2.20577 A42 1.87244 0.00000 0.00000 -0.00004 -0.00004 1.87240 A43 2.08110 0.00000 0.00000 -0.00001 -0.00001 2.08108 A44 1.88601 -0.00001 0.00000 -0.00005 -0.00005 1.88596 A45 2.12035 0.00001 0.00000 -0.00001 -0.00001 2.12035 A46 2.27662 0.00000 0.00000 0.00006 0.00006 2.27668 A47 1.88595 0.00000 0.00000 0.00001 0.00001 1.88596 A48 2.12032 0.00001 0.00000 0.00004 0.00004 2.12036 A49 2.27671 0.00000 0.00000 -0.00005 -0.00005 2.27666 D1 -0.62137 0.00000 0.00000 0.00000 0.00000 -0.62136 D2 2.97042 0.00000 0.00000 0.00006 0.00006 2.97048 D3 1.18185 -0.00001 0.00000 0.00011 0.00011 1.18196 D4 2.77271 0.00000 0.00000 -0.00011 -0.00011 2.77260 D5 0.08132 0.00000 0.00000 -0.00006 -0.00006 0.08126 D6 -1.70726 -0.00001 0.00000 0.00000 0.00000 -1.70726 D7 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D8 -2.89043 0.00000 0.00000 -0.00015 -0.00015 -2.89058 D9 2.89051 0.00000 0.00000 0.00003 0.00003 2.89055 D10 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 2.78850 0.00000 0.00000 0.00040 0.00040 2.78890 D12 -1.50313 0.00000 0.00000 0.00037 0.00037 -1.50276 D13 0.58784 0.00000 0.00000 0.00036 0.00036 0.58819 D14 -0.78783 0.00000 0.00000 0.00032 0.00032 -0.78751 D15 1.20374 0.00000 0.00000 0.00028 0.00028 1.20402 D16 -2.98849 0.00000 0.00000 0.00027 0.00027 -2.98822 D17 1.02864 0.00000 0.00000 0.00018 0.00018 1.02882 D18 3.02020 -0.00001 0.00000 0.00015 0.00015 3.02035 D19 -1.17202 0.00000 0.00000 0.00014 0.00014 -1.17189 D20 -1.01569 0.00000 0.00000 0.00031 0.00031 -1.01538 D21 1.23134 0.00000 0.00000 0.00033 0.00033 1.23167 D22 -2.95970 0.00000 0.00000 0.00032 0.00032 -2.95938 D23 1.09225 0.00001 0.00000 0.00036 0.00036 1.09261 D24 -2.94390 0.00000 0.00000 0.00037 0.00037 -2.94352 D25 -0.85176 0.00001 0.00000 0.00037 0.00037 -0.85139 D26 -3.12624 0.00000 0.00000 0.00037 0.00037 -3.12587 D27 -0.87920 0.00000 0.00000 0.00039 0.00039 -0.87882 D28 1.21294 0.00000 0.00000 0.00038 0.00038 1.21332 D29 0.62152 0.00000 0.00000 -0.00020 -0.00020 0.62133 D30 -2.77251 0.00000 0.00000 -0.00011 -0.00011 -2.77262 D31 -2.97074 0.00000 0.00000 0.00031 0.00031 -2.97043 D32 -0.08159 0.00000 0.00000 0.00040 0.00040 -0.08119 D33 -1.18205 0.00001 0.00000 0.00016 0.00016 -1.18189 D34 1.70710 0.00001 0.00000 0.00024 0.00024 1.70735 D35 -0.58858 0.00000 0.00000 0.00054 0.00054 -0.58804 D36 -2.78919 0.00000 0.00000 0.00045 0.00045 -2.78874 D37 1.50236 0.00001 0.00000 0.00056 0.00056 1.50292 D38 2.98825 0.00000 0.00000 0.00004 0.00004 2.98829 D39 0.78763 -0.00001 0.00000 -0.00005 -0.00005 0.78758 D40 -1.20400 0.00000 0.00000 0.00006 0.00006 -1.20394 D41 1.17167 0.00000 0.00000 0.00031 0.00031 1.17197 D42 -1.02895 0.00000 0.00000 0.00021 0.00021 -1.02873 D43 -3.02058 0.00001 0.00000 0.00032 0.00032 -3.02025 D44 1.01505 0.00000 0.00000 0.00029 0.00029 1.01534 D45 -1.23200 0.00000 0.00000 0.00031 0.00031 -1.23169 D46 2.95911 0.00000 0.00000 0.00022 0.00022 2.95933 D47 -1.09287 -0.00001 0.00000 0.00021 0.00021 -1.09266 D48 2.94326 0.00000 0.00000 0.00023 0.00023 2.94349 D49 0.85119 -0.00001 0.00000 0.00014 0.00014 0.85133 D50 3.12553 0.00000 0.00000 0.00031 0.00031 3.12584 D51 0.87847 0.00000 0.00000 0.00033 0.00033 0.87880 D52 -1.21359 0.00000 0.00000 0.00023 0.00023 -1.21336 D53 0.00049 0.00000 0.00000 -0.00059 -0.00059 -0.00010 D54 2.19247 0.00000 0.00000 -0.00056 -0.00056 2.19190 D55 -2.06216 0.00000 0.00000 -0.00060 -0.00060 -2.06276 D56 -2.19150 0.00000 0.00000 -0.00062 -0.00062 -2.19212 D57 0.00048 0.00000 0.00000 -0.00059 -0.00059 -0.00011 D58 2.02904 0.00000 0.00000 -0.00063 -0.00063 2.02841 D59 2.06317 0.00000 0.00000 -0.00063 -0.00063 2.06254 D60 -2.02804 0.00000 0.00000 -0.00060 -0.00060 -2.02864 D61 0.00052 0.00000 0.00000 -0.00064 -0.00064 -0.00012 D62 -0.12309 0.00000 0.00000 0.00001 0.00001 -0.12308 D63 3.03770 0.00000 0.00000 0.00011 0.00011 3.03781 D64 0.12309 0.00000 0.00000 0.00000 0.00000 0.12309 D65 -3.03774 0.00000 0.00000 -0.00004 -0.00004 -3.03778 D66 0.00036 0.00000 0.00000 -0.00034 -0.00034 0.00002 D67 -1.82163 -0.00001 0.00000 -0.00051 -0.00051 -1.82214 D68 1.84630 -0.00001 0.00000 -0.00032 -0.00032 1.84598 D69 1.82278 0.00000 0.00000 -0.00071 -0.00071 1.82208 D70 0.00080 0.00000 0.00000 -0.00087 -0.00087 -0.00008 D71 -2.61446 -0.00001 0.00000 -0.00068 -0.00068 -2.61514 D72 -1.84593 0.00001 0.00000 -0.00001 -0.00001 -1.84594 D73 2.61527 0.00000 0.00000 -0.00017 -0.00017 2.61509 D74 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D75 -1.86485 0.00000 0.00000 0.00023 0.00023 -1.86462 D76 1.25523 -0.00001 0.00000 0.00012 0.00012 1.25535 D77 0.07490 0.00000 0.00000 -0.00002 -0.00002 0.07488 D78 -3.08821 0.00000 0.00000 -0.00013 -0.00013 -3.08834 D79 2.73385 0.00001 0.00000 0.00060 0.00060 2.73445 D80 -0.42925 0.00000 0.00000 0.00049 0.00049 -0.42877 D81 1.86452 0.00000 0.00000 0.00013 0.00013 1.86464 D82 -1.25552 0.00000 0.00000 0.00017 0.00017 -1.25534 D83 -0.07491 0.00000 0.00000 -0.00001 -0.00001 -0.07492 D84 3.08824 0.00000 0.00000 0.00004 0.00004 3.08827 D85 -2.73457 0.00000 0.00000 0.00017 0.00017 -2.73441 D86 0.42857 0.00000 0.00000 0.00022 0.00022 0.42879 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.001609 0.000060 NO RMS Displacement 0.000310 0.000040 NO Predicted change in Energy=-2.758036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863298 1.181497 0.611541 2 6 0 0.454289 0.973935 0.214978 3 6 0 -0.525882 3.526115 0.209156 4 6 0 -1.366423 2.491536 0.608548 5 1 0 -1.407434 0.397111 1.132805 6 1 0 -2.296533 2.712110 1.127495 7 6 0 1.039115 1.825813 -0.892338 8 1 0 2.131893 1.812333 -0.856180 9 1 0 0.772259 1.333767 -1.836860 10 6 0 0.480570 3.280337 -0.895606 11 1 0 1.283393 4.021911 -0.861029 12 1 0 -0.045502 3.463644 -1.841698 13 1 0 -0.838812 4.557971 0.350352 14 1 0 0.912268 -0.001566 0.360717 15 8 0 3.054470 3.438952 1.213467 16 6 0 0.868242 3.350127 2.017223 17 6 0 1.369460 2.044866 2.020135 18 1 0 0.103614 3.744287 2.670435 19 1 0 1.064221 1.242812 2.676069 20 6 0 1.960510 4.239324 1.564238 21 8 0 1.997952 5.436053 1.456637 22 6 0 2.776838 2.113505 1.569012 23 8 0 3.605795 1.248990 1.466081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391539 0.000000 3 C 2.402706 2.733933 0.000000 4 C 1.403334 2.402708 1.391537 0.000000 5 H 1.087686 2.154331 3.379485 2.159431 0.000000 6 H 2.159432 3.379491 2.154334 1.087687 2.479868 7 C 2.509177 1.514551 2.559986 2.912467 3.482527 8 H 3.394603 2.159779 3.337028 3.852916 4.299505 9 H 2.948373 2.107278 3.267681 3.448828 3.800959 10 C 2.912491 2.559995 1.514546 2.509197 3.998999 11 H 3.852881 3.336968 2.159765 3.394588 4.935087 12 H 3.448966 3.267776 2.107289 2.948479 4.483988 13 H 3.386650 3.812578 1.087470 2.148300 4.271805 14 H 2.148299 1.087468 3.812582 3.386652 2.477111 15 O 4.561505 3.719440 3.719564 4.561559 5.400730 16 C 3.110808 3.010935 2.289904 2.777638 3.831605 17 C 2.777544 2.289765 3.010991 3.110812 3.348669 18 H 3.426639 3.718480 2.549855 2.825203 3.981351 19 H 2.825131 2.549761 3.718542 3.426658 3.034131 20 C 4.269874 3.840829 2.920113 3.877704 5.127551 21 O 5.196363 4.882121 3.402031 4.550654 6.090357 22 C 3.877626 2.919976 3.840916 4.269896 4.543612 23 O 4.550559 3.401897 4.882204 5.196368 5.096001 6 7 8 9 10 6 H 0.000000 7 C 3.998974 0.000000 8 H 4.935131 1.093459 0.000000 9 H 4.483828 1.097927 1.743376 0.000000 10 C 3.482544 1.558083 2.209855 2.181783 0.000000 11 H 4.299497 2.209863 2.366899 2.905102 1.093458 12 H 3.801058 2.181782 2.905017 2.281477 1.097927 13 H 2.477116 3.540562 4.221296 4.216034 2.219353 14 H 4.271814 2.219358 2.501710 2.575278 3.540565 15 O 5.400826 3.331409 2.789351 4.352561 3.331412 16 C 3.348803 3.289114 3.495436 4.350733 2.939342 17 C 3.831648 2.939321 2.984722 3.967205 3.289082 18 H 3.034264 4.153198 4.503707 5.154939 3.615797 19 H 3.981405 3.615805 3.733773 4.523277 4.153193 20 C 4.543736 3.564936 3.431922 4.628355 3.026666 21 O 5.096156 4.412582 4.300978 5.401684 3.533073 22 C 5.127607 3.026663 2.527492 4.028187 3.564924 23 O 6.090389 3.533087 2.807604 4.352646 4.412592 11 12 13 14 15 11 H 0.000000 12 H 1.743369 0.000000 13 H 2.501711 2.575262 0.000000 14 H 4.221227 4.216116 4.884237 0.000000 15 O 2.789281 4.352525 4.141838 4.141664 0.000000 16 C 2.984624 3.967252 2.674207 3.738957 2.330988 17 C 3.495314 4.350725 3.739030 2.674056 2.330976 18 H 3.733656 4.523311 2.633066 4.474386 3.305077 19 H 4.503608 5.154978 4.474458 2.632949 3.305045 20 C 2.527385 4.028171 3.067778 4.531272 1.400137 21 O 2.807484 4.352599 3.168932 5.652208 2.272394 22 C 3.431835 4.628329 4.531388 3.067593 1.400108 23 O 4.300939 5.401673 5.652322 3.168723 2.272379 16 17 18 19 20 16 C 0.000000 17 C 1.398190 0.000000 18 H 1.080141 2.216594 0.000000 19 H 2.216587 1.080143 2.679584 0.000000 20 C 1.479499 2.317937 2.217385 3.319425 0.000000 21 O 2.437538 3.494665 2.814942 4.465662 1.202140 22 C 2.317944 1.479506 3.319444 2.217372 2.277174 23 O 3.494671 2.437537 4.465674 2.814908 3.414483 21 22 23 21 O 0.000000 22 C 3.414472 0.000000 23 O 4.485169 1.202144 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333535 -0.701722 -0.700555 2 6 0 1.410144 -1.366972 0.100176 3 6 0 1.410291 1.366961 0.100172 4 6 0 2.333614 0.701612 -0.700554 5 1 0 2.871359 -1.240018 -1.477757 6 1 0 2.871519 1.239850 -1.477741 7 6 0 1.033455 -0.779019 1.444157 8 1 0 0.078408 -1.183412 1.790570 9 1 0 1.781188 -1.140708 2.162154 10 6 0 1.033461 0.779064 1.444131 11 1 0 0.078382 1.183487 1.790420 12 1 0 1.781110 1.140768 2.162209 13 1 0 1.284579 2.442117 -0.003875 14 1 0 1.284349 -2.442120 -0.003841 15 8 0 -2.035289 0.000010 0.407718 16 6 0 -0.413182 0.699096 -1.113320 17 6 0 -0.413172 -0.699093 -1.113282 18 1 0 -0.126530 1.339779 -1.934331 19 1 0 -0.126568 -1.339805 -1.934291 20 6 0 -1.485964 1.138603 -0.194141 21 8 0 -1.877037 2.242599 0.076773 22 6 0 -1.485973 -1.138571 -0.194101 23 8 0 -1.877056 -2.242570 0.076806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960749 0.8578410 0.6607352 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2259650032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000039 -0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335435 A.U. after 9 cycles NFock= 9 Conv=0.67D-09 -V/T= 2.0092 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 0.000001589 -0.000006810 0.000000284 2 6 0.000003889 0.000001848 0.000003646 3 6 0.000002080 0.000001512 0.000004782 4 6 -0.000001339 0.000007848 -0.000000734 5 1 -0.000000123 -0.000001071 -0.000000501 6 1 0.000000511 0.000001263 0.000000143 7 6 0.000000333 -0.000001999 -0.000001617 8 1 0.000000125 -0.000000180 0.000000612 9 1 0.000000272 0.000000280 -0.000000429 10 6 -0.000001534 0.000000915 -0.000002032 11 1 0.000000331 -0.000000200 -0.000000421 12 1 -0.000000564 -0.000000142 -0.000000086 13 1 -0.000001536 -0.000000947 -0.000000553 14 1 -0.000001259 -0.000000871 -0.000000771 15 8 -0.000002024 0.000006048 -0.000000505 16 6 0.000003210 -0.000003683 -0.000004523 17 6 -0.000002183 0.000000737 -0.000000792 18 1 0.000000111 0.000000233 0.000001130 19 1 -0.000000322 0.000000753 0.000000766 20 6 -0.000000022 -0.000007329 0.000000646 21 8 0.000000626 0.000001349 -0.000000668 22 6 0.000000076 -0.000001025 0.000002873 23 8 -0.000002249 0.000001470 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007848 RMS 0.000002310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006874 RMS 0.000001068 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02485 0.00179 0.00289 0.00546 0.00972 Eigenvalues --- 0.01309 0.01348 0.01499 0.01724 0.02255 Eigenvalues --- 0.02600 0.02691 0.02966 0.03162 0.03488 Eigenvalues --- 0.03675 0.03886 0.04037 0.04191 0.04354 Eigenvalues --- 0.04566 0.04593 0.04758 0.05024 0.06198 Eigenvalues --- 0.06545 0.06906 0.07074 0.07876 0.09038 Eigenvalues --- 0.10008 0.10781 0.11468 0.11587 0.11998 Eigenvalues --- 0.12343 0.14511 0.17783 0.18106 0.20112 Eigenvalues --- 0.20787 0.22356 0.24135 0.25049 0.25826 Eigenvalues --- 0.26223 0.27234 0.28310 0.28434 0.28940 Eigenvalues --- 0.29018 0.29275 0.29359 0.29525 0.29611 Eigenvalues --- 0.29771 0.29838 0.29948 0.37047 0.38193 Eigenvalues --- 0.42530 0.75141 0.76146 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D30 D73 1 0.57346 0.56553 -0.15507 -0.13603 0.13493 D80 D29 D1 D79 D37 1 0.13198 -0.12456 0.12227 0.12121 0.12094 RFO step: Lambda0=9.355672834D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 0.00000 0.00000 -0.00001 -0.00001 2.62962 R2 2.65192 0.00001 0.00000 0.00003 0.00003 2.65195 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32703 0.00000 0.00000 0.00019 0.00019 4.32722 R7 2.62962 0.00000 0.00000 -0.00001 -0.00001 2.62961 R8 2.86208 0.00000 0.00000 0.00001 0.00001 2.86209 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32729 0.00000 0.00000 -0.00012 -0.00012 4.32717 R11 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R12 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94435 0.00000 0.00000 0.00001 0.00001 2.94436 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.64588 -0.00001 0.00000 -0.00004 -0.00004 2.64584 R18 2.64582 0.00000 0.00000 0.00003 0.00003 2.64585 R19 2.64220 0.00000 0.00000 -0.00003 -0.00003 2.64216 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79585 0.00000 0.00000 0.00000 0.00000 2.79584 R22 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R23 2.79586 0.00000 0.00000 -0.00002 -0.00002 2.79585 R24 2.27171 0.00000 0.00000 0.00001 0.00001 2.27172 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A2 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09750 A3 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850 A4 2.08297 0.00000 0.00000 0.00002 0.00002 2.08299 A5 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 A6 1.65490 0.00000 0.00000 -0.00003 -0.00003 1.65488 A7 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A8 1.73046 0.00000 0.00000 -0.00004 -0.00004 1.73042 A9 1.71689 0.00000 0.00000 0.00003 0.00003 1.71692 A10 2.08301 0.00000 0.00000 -0.00002 -0.00002 2.08299 A11 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 A12 1.65488 0.00000 0.00000 0.00000 0.00000 1.65488 A13 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A14 1.73038 0.00000 0.00000 0.00005 0.00005 1.73043 A15 1.71691 0.00000 0.00000 0.00001 0.00001 1.71692 A16 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A17 2.08849 0.00000 0.00000 0.00001 0.00001 2.08849 A18 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09750 A19 1.93348 0.00000 0.00000 -0.00001 -0.00001 1.93348 A20 1.85776 0.00000 0.00000 0.00001 0.00001 1.85777 A21 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A22 1.83986 0.00000 0.00000 0.00000 0.00000 1.83985 A23 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90651 A25 1.96945 0.00000 0.00000 0.00001 0.00001 1.96946 A26 1.93347 0.00000 0.00000 0.00001 0.00001 1.93348 A27 1.85778 0.00000 0.00000 -0.00001 -0.00001 1.85777 A28 1.94964 0.00000 0.00000 -0.00001 -0.00001 1.94963 A29 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A30 1.83984 0.00000 0.00000 0.00001 0.00001 1.83985 A31 1.89928 0.00000 0.00000 -0.00001 -0.00001 1.89927 A32 1.86673 0.00000 0.00000 0.00004 0.00004 1.86678 A33 1.58927 0.00000 0.00000 0.00002 0.00002 1.58929 A34 1.73303 0.00000 0.00000 -0.00003 -0.00003 1.73300 A35 2.20578 0.00000 0.00000 -0.00001 -0.00001 2.20578 A36 1.87240 0.00000 0.00000 0.00001 0.00001 1.87241 A37 2.08112 0.00000 0.00000 -0.00002 -0.00002 2.08110 A38 1.86680 0.00000 0.00000 -0.00004 -0.00004 1.86676 A39 1.58930 0.00000 0.00000 -0.00001 -0.00001 1.58930 A40 1.73302 0.00000 0.00000 -0.00002 -0.00002 1.73300 A41 2.20577 0.00000 0.00000 0.00001 0.00001 2.20578 A42 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A43 2.08108 0.00000 0.00000 0.00003 0.00003 2.08111 A44 1.88596 0.00000 0.00000 0.00001 0.00001 1.88596 A45 2.12035 0.00000 0.00000 0.00001 0.00001 2.12035 A46 2.27668 0.00000 0.00000 -0.00001 -0.00001 2.27667 A47 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A48 2.12036 0.00000 0.00000 -0.00001 -0.00001 2.12035 A49 2.27666 0.00000 0.00000 0.00001 0.00001 2.27667 D1 -0.62136 0.00000 0.00000 0.00002 0.00002 -0.62134 D2 2.97048 0.00000 0.00000 -0.00002 -0.00002 2.97046 D3 1.18196 0.00000 0.00000 -0.00003 -0.00003 1.18192 D4 2.77260 0.00000 0.00000 0.00001 0.00001 2.77261 D5 0.08126 0.00000 0.00000 -0.00003 -0.00003 0.08123 D6 -1.70726 0.00000 0.00000 -0.00005 -0.00005 -1.70731 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.89058 0.00000 0.00000 0.00003 0.00003 -2.89055 D9 2.89055 0.00000 0.00000 0.00002 0.00002 2.89057 D10 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D11 2.78890 0.00000 0.00000 -0.00010 -0.00010 2.78880 D12 -1.50276 0.00000 0.00000 -0.00010 -0.00010 -1.50286 D13 0.58819 0.00000 0.00000 -0.00009 -0.00009 0.58810 D14 -0.78751 0.00000 0.00000 -0.00006 -0.00006 -0.78757 D15 1.20402 0.00000 0.00000 -0.00006 -0.00006 1.20396 D16 -2.98822 0.00000 0.00000 -0.00005 -0.00005 -2.98827 D17 1.02882 0.00000 0.00000 -0.00005 -0.00005 1.02877 D18 3.02035 0.00000 0.00000 -0.00005 -0.00005 3.02030 D19 -1.17189 0.00000 0.00000 -0.00004 -0.00004 -1.17193 D20 -1.01538 0.00000 0.00000 0.00001 0.00001 -1.01537 D21 1.23167 0.00000 0.00000 0.00000 0.00000 1.23167 D22 -2.95938 0.00000 0.00000 0.00003 0.00003 -2.95935 D23 1.09261 0.00000 0.00000 0.00002 0.00002 1.09263 D24 -2.94352 0.00000 0.00000 0.00001 0.00001 -2.94351 D25 -0.85139 0.00000 0.00000 0.00003 0.00003 -0.85136 D26 -3.12587 0.00000 0.00000 0.00002 0.00002 -3.12585 D27 -0.87882 0.00000 0.00000 0.00002 0.00002 -0.87880 D28 1.21332 0.00000 0.00000 0.00004 0.00004 1.21336 D29 0.62133 0.00000 0.00000 0.00002 0.00002 0.62135 D30 -2.77262 0.00000 0.00000 0.00000 0.00000 -2.77262 D31 -2.97043 0.00000 0.00000 -0.00005 -0.00005 -2.97048 D32 -0.08119 0.00000 0.00000 -0.00007 -0.00007 -0.08126 D33 -1.18189 0.00000 0.00000 -0.00004 -0.00004 -1.18193 D34 1.70735 0.00000 0.00000 -0.00006 -0.00006 1.70729 D35 -0.58804 0.00000 0.00000 -0.00009 -0.00009 -0.58812 D36 -2.78874 0.00000 0.00000 -0.00008 -0.00008 -2.78882 D37 1.50292 0.00000 0.00000 -0.00009 -0.00009 1.50283 D38 2.98829 0.00000 0.00000 -0.00002 -0.00002 2.98827 D39 0.78758 0.00000 0.00000 -0.00001 -0.00001 0.78757 D40 -1.20394 0.00000 0.00000 -0.00001 -0.00001 -1.20396 D41 1.17197 0.00000 0.00000 -0.00006 -0.00006 1.17192 D42 -1.02873 0.00000 0.00000 -0.00005 -0.00005 -1.02878 D43 -3.02025 0.00000 0.00000 -0.00005 -0.00005 -3.02031 D44 1.01534 0.00000 0.00000 0.00002 0.00002 1.01536 D45 -1.23169 0.00000 0.00000 0.00001 0.00001 -1.23168 D46 2.95933 0.00000 0.00000 0.00003 0.00003 2.95936 D47 -1.09266 0.00000 0.00000 0.00003 0.00003 -1.09263 D48 2.94349 0.00000 0.00000 0.00001 0.00001 2.94351 D49 0.85133 0.00000 0.00000 0.00003 0.00003 0.85136 D50 3.12584 0.00000 0.00000 0.00001 0.00001 3.12584 D51 0.87880 0.00000 0.00000 0.00000 0.00000 0.87880 D52 -1.21336 0.00000 0.00000 0.00001 0.00001 -1.21335 D53 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D54 2.19190 0.00000 0.00000 0.00012 0.00012 2.19202 D55 -2.06276 0.00000 0.00000 0.00012 0.00012 -2.06264 D56 -2.19212 0.00000 0.00000 0.00013 0.00013 -2.19199 D57 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D58 2.02841 0.00000 0.00000 0.00014 0.00014 2.02854 D59 2.06254 0.00000 0.00000 0.00013 0.00013 2.06267 D60 -2.02864 0.00000 0.00000 0.00013 0.00013 -2.02851 D61 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D62 -0.12308 0.00000 0.00000 0.00000 0.00000 -0.12308 D63 3.03781 0.00000 0.00000 0.00000 0.00000 3.03781 D64 0.12309 0.00000 0.00000 -0.00002 -0.00002 0.12308 D65 -3.03778 0.00000 0.00000 -0.00005 -0.00005 -3.03783 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -1.82214 0.00000 0.00000 0.00003 0.00003 -1.82211 D68 1.84598 0.00000 0.00000 -0.00005 -0.00005 1.84594 D69 1.82208 0.00000 0.00000 0.00005 0.00005 1.82212 D70 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D71 -2.61514 0.00000 0.00000 0.00001 0.00001 -2.61513 D72 -1.84594 0.00000 0.00000 0.00000 0.00000 -1.84594 D73 2.61509 0.00000 0.00000 0.00004 0.00004 2.61514 D74 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D75 -1.86462 0.00000 0.00000 -0.00001 -0.00001 -1.86463 D76 1.25535 0.00000 0.00000 -0.00002 -0.00002 1.25533 D77 0.07488 0.00000 0.00000 0.00002 0.00002 0.07490 D78 -3.08834 0.00000 0.00000 0.00002 0.00002 -3.08832 D79 2.73445 0.00000 0.00000 -0.00001 -0.00001 2.73444 D80 -0.42877 0.00000 0.00000 -0.00002 -0.00002 -0.42878 D81 1.86464 0.00000 0.00000 -0.00002 -0.00002 1.86463 D82 -1.25534 0.00000 0.00000 0.00002 0.00002 -1.25533 D83 -0.07492 0.00000 0.00000 0.00003 0.00003 -0.07489 D84 3.08827 0.00000 0.00000 0.00006 0.00006 3.08834 D85 -2.73441 0.00000 0.00000 -0.00003 -0.00003 -2.73444 D86 0.42879 0.00000 0.00000 0.00000 0.00000 0.42879 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000183 0.000060 NO RMS Displacement 0.000043 0.000040 NO Predicted change in Energy=-8.636036D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863310 1.181495 0.611519 2 6 0 0.454260 0.973904 0.214934 3 6 0 -0.525832 3.526123 0.209195 4 6 0 -1.366398 2.491567 0.608575 5 1 0 -1.407462 0.397101 1.132753 6 1 0 -2.296479 2.712167 1.127560 7 6 0 1.039138 1.825802 -0.892337 8 1 0 2.131913 1.812336 -0.856108 9 1 0 0.772356 1.333769 -1.836887 10 6 0 0.480569 3.280321 -0.895615 11 1 0 1.283392 4.021899 -0.861104 12 1 0 -0.045564 3.463596 -1.841680 13 1 0 -0.838757 4.557981 0.350387 14 1 0 0.912204 -0.001617 0.360658 15 8 0 3.054444 3.438984 1.213461 16 6 0 0.868233 3.350111 2.017224 17 6 0 1.369469 2.044875 2.020177 18 1 0 0.103615 3.744279 2.670446 19 1 0 1.064219 1.242818 2.676100 20 6 0 1.960483 4.239321 1.564226 21 8 0 1.997890 5.436054 1.456616 22 6 0 2.776830 2.113524 1.569026 23 8 0 3.605790 1.249020 1.466053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391533 0.000000 3 C 2.402714 2.733941 0.000000 4 C 1.403351 2.402717 1.391532 0.000000 5 H 1.087686 2.154322 3.379498 2.159453 0.000000 6 H 2.159451 3.379498 2.154323 1.087686 2.479901 7 C 2.509187 1.514550 2.559999 2.912487 3.482532 8 H 3.394591 2.159773 3.336997 3.852899 4.299493 9 H 2.948437 2.107287 3.267746 3.448920 3.801016 10 C 2.912479 2.559995 1.514552 2.509185 3.998988 11 H 3.852900 3.337003 2.159774 3.394592 4.935111 12 H 3.448895 3.267729 2.107287 2.948422 4.483906 13 H 3.386658 3.812591 1.087469 2.148286 4.271820 14 H 2.148287 1.087469 3.812589 3.386658 2.477087 15 O 4.561511 3.719494 3.719478 4.561505 5.400757 16 C 3.110811 3.010978 2.289840 2.777583 3.831625 17 C 2.777597 2.289867 3.010966 3.110808 3.348736 18 H 3.426658 3.718531 2.549814 2.825162 3.981389 19 H 2.825176 2.549844 3.718516 3.426650 3.034199 20 C 4.269866 3.840866 2.920021 3.877635 5.127561 21 O 5.196337 4.882146 3.401921 4.550562 6.090350 22 C 3.877643 2.920040 3.840853 4.269862 4.543649 23 O 4.550565 3.401931 4.882130 5.196330 5.096033 6 7 8 9 10 6 H 0.000000 7 C 3.998995 0.000000 8 H 4.935108 1.093459 0.000000 9 H 4.483936 1.097927 1.743373 0.000000 10 C 3.482533 1.558087 2.209860 2.181788 0.000000 11 H 4.299495 2.209859 2.366893 2.905056 1.093459 12 H 3.801006 2.181787 2.905068 2.281486 1.097927 13 H 2.477091 3.540572 4.221265 4.216088 2.219360 14 H 4.271816 2.219363 2.501726 2.575271 3.540572 15 O 5.400742 3.331396 2.789294 4.352525 3.331397 16 C 3.348712 3.289114 3.495379 4.350747 2.939352 17 C 3.831608 2.939362 2.984696 3.967261 3.289121 18 H 3.034172 4.153213 4.503663 5.154981 3.615819 19 H 3.981363 3.615832 3.733739 4.523329 4.153217 20 C 4.543632 3.564920 3.431860 4.628332 3.026656 21 O 5.096022 4.412562 4.300928 5.401651 3.533049 22 C 5.127546 3.026659 2.527430 4.028173 3.564924 23 O 6.090333 3.533042 2.807502 4.352579 4.412558 11 12 13 14 15 11 H 0.000000 12 H 1.743375 0.000000 13 H 2.501722 2.575265 0.000000 14 H 4.221275 4.216078 4.884251 0.000000 15 O 2.789307 4.352532 4.141746 4.141762 0.000000 16 C 2.984699 3.967247 2.674156 3.739014 2.330976 17 C 3.495399 4.350750 3.739006 2.674177 2.330980 18 H 3.733737 4.523309 2.633031 4.474447 3.305057 19 H 4.503680 5.154979 4.474434 2.633058 3.305065 20 C 2.527440 4.028172 3.067685 4.531338 1.400117 21 O 2.807519 4.352591 3.168804 5.652265 2.272381 22 C 3.431877 4.628338 4.531327 3.067703 1.400122 23 O 4.300936 5.401650 5.652250 3.168816 2.272384 16 17 18 19 20 16 C 0.000000 17 C 1.398173 0.000000 18 H 1.080143 2.216577 0.000000 19 H 2.216577 1.080142 2.679571 0.000000 20 C 1.479497 2.317927 2.217374 3.319425 0.000000 21 O 2.437532 3.494654 2.814918 4.465659 1.202143 22 C 2.317924 1.479498 3.319423 2.217381 2.277161 23 O 3.494652 2.437533 4.465659 2.814931 3.414466 21 22 23 21 O 0.000000 22 C 3.414468 0.000000 23 O 4.485162 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333564 -0.701665 -0.700555 2 6 0 1.410221 -1.366968 0.100178 3 6 0 1.410197 1.366973 0.100172 4 6 0 2.333551 0.701686 -0.700559 5 1 0 2.871426 -1.239939 -1.477746 6 1 0 2.871395 1.239962 -1.477761 7 6 0 1.033454 -0.779044 1.444148 8 1 0 0.078386 -1.183449 1.790490 9 1 0 1.781138 -1.140743 2.162192 10 6 0 1.033452 0.779043 1.444148 11 1 0 0.078388 1.183444 1.790506 12 1 0 1.781148 1.140743 2.162179 13 1 0 1.284459 2.442128 -0.003852 14 1 0 1.284490 -2.442123 -0.003857 15 8 0 -2.035278 -0.000006 0.407722 16 6 0 -0.413191 0.699088 -1.113315 17 6 0 -0.413190 -0.699085 -1.113327 18 1 0 -0.126569 1.339794 -1.934321 19 1 0 -0.126559 -1.339777 -1.934341 20 6 0 -1.485964 1.138576 -0.194120 21 8 0 -1.877027 2.242575 0.076809 22 6 0 -1.485958 -1.138585 -0.194131 23 8 0 -1.877008 -2.242587 0.076802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960708 0.8578492 0.6607420 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2271367747 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000001 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335435 A.U. after 8 cycles NFock= 8 Conv=0.46D-09 -V/T= 2.0092 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 -0.000000894 0.000002393 0.000000033 2 6 -0.000000401 -0.000000547 0.000000302 3 6 0.000000273 0.000001001 -0.000001377 4 6 0.000000904 -0.000003914 0.000000503 5 1 -0.000000307 0.000000481 0.000000345 6 1 -0.000000431 -0.000000332 -0.000000213 7 6 0.000000356 -0.000000218 0.000000344 8 1 -0.000000197 -0.000000119 -0.000000145 9 1 -0.000000354 -0.000000044 0.000000018 10 6 -0.000000248 0.000000488 0.000000233 11 1 -0.000000229 -0.000000032 -0.000000171 12 1 -0.000000139 -0.000000123 0.000000028 13 1 0.000000254 0.000000080 0.000000198 14 1 0.000000033 0.000000200 -0.000000529 15 8 0.000000477 -0.000001133 0.000000308 16 6 -0.000003172 0.000004838 0.000001588 17 6 0.000002504 -0.000003647 0.000000330 18 1 0.000000013 -0.000000295 -0.000000038 19 1 -0.000000006 -0.000000279 -0.000000428 20 6 0.000000671 0.000002623 -0.000000431 21 8 -0.000000079 -0.000000488 -0.000000075 22 6 0.000000389 -0.000000901 -0.000001243 23 8 0.000000580 -0.000000032 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004600 RMS 0.000000563 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02435 0.00070 0.00263 0.00535 0.00985 Eigenvalues --- 0.01308 0.01366 0.01503 0.01739 0.02259 Eigenvalues --- 0.02603 0.02705 0.02965 0.03173 0.03473 Eigenvalues --- 0.03726 0.03871 0.04038 0.04205 0.04350 Eigenvalues --- 0.04557 0.04583 0.04761 0.05012 0.06182 Eigenvalues --- 0.06567 0.06908 0.07072 0.07884 0.09012 Eigenvalues --- 0.09972 0.10789 0.11485 0.11491 0.11999 Eigenvalues --- 0.12375 0.14503 0.17792 0.18105 0.20121 Eigenvalues --- 0.20799 0.22421 0.24134 0.25056 0.25824 Eigenvalues --- 0.26344 0.27235 0.28374 0.28435 0.28936 Eigenvalues --- 0.29019 0.29280 0.29362 0.29526 0.29615 Eigenvalues --- 0.29772 0.29846 0.29952 0.37087 0.38240 Eigenvalues --- 0.42593 0.75142 0.76151 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D30 1 0.57245 0.56691 -0.15497 0.13452 -0.13237 D80 D29 D1 D37 D35 1 0.12921 -0.12478 0.12471 0.12289 0.12201 RFO step: Lambda0=1.994243312D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 0.00000 0.00000 0.00000 0.00000 2.62961 R2 2.65195 0.00000 0.00000 -0.00001 -0.00001 2.65194 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86209 0.00000 0.00000 0.00000 0.00000 2.86208 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32722 0.00000 0.00000 0.00006 0.00006 4.32729 R7 2.62961 0.00000 0.00000 0.00001 0.00001 2.62962 R8 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32717 0.00000 0.00000 -0.00003 -0.00003 4.32714 R11 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R12 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94436 0.00000 0.00000 0.00000 0.00000 2.94436 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.64584 0.00000 0.00000 0.00000 0.00000 2.64584 R18 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R19 2.64216 0.00000 0.00000 0.00002 0.00002 2.64219 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79584 0.00000 0.00000 0.00001 0.00001 2.79586 R22 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R23 2.79585 0.00000 0.00000 -0.00001 -0.00001 2.79584 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06929 0.00000 0.00000 0.00000 0.00000 2.06930 A2 2.09750 0.00000 0.00000 0.00001 0.00001 2.09750 A3 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 A4 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A5 2.08790 0.00000 0.00000 0.00001 0.00001 2.08790 A6 1.65488 0.00000 0.00000 -0.00001 -0.00001 1.65487 A7 2.02631 0.00000 0.00000 0.00000 0.00000 2.02630 A8 1.73042 0.00000 0.00000 -0.00002 -0.00002 1.73040 A9 1.71692 0.00000 0.00000 0.00001 0.00001 1.71693 A10 2.08299 0.00000 0.00000 -0.00002 -0.00002 2.08297 A11 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A12 1.65488 0.00000 0.00000 0.00001 0.00001 1.65489 A13 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A14 1.73043 0.00000 0.00000 0.00002 0.00002 1.73045 A15 1.71692 0.00000 0.00000 -0.00001 -0.00001 1.71691 A16 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A17 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A18 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A19 1.93348 0.00000 0.00000 0.00000 0.00000 1.93347 A20 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A21 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A22 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A23 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A24 1.90651 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A26 1.93348 0.00000 0.00000 0.00001 0.00001 1.93348 A27 1.85777 0.00000 0.00000 -0.00001 -0.00001 1.85776 A28 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A29 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A30 1.83985 0.00000 0.00000 0.00000 0.00000 1.83986 A31 1.89927 0.00000 0.00000 0.00001 0.00001 1.89927 A32 1.86678 0.00000 0.00000 0.00001 0.00001 1.86678 A33 1.58929 0.00000 0.00000 0.00001 0.00001 1.58930 A34 1.73300 0.00000 0.00000 0.00000 0.00000 1.73301 A35 2.20578 0.00000 0.00000 -0.00001 -0.00001 2.20577 A36 1.87241 0.00000 0.00000 -0.00001 -0.00001 1.87240 A37 2.08110 0.00000 0.00000 0.00001 0.00001 2.08111 A38 1.86676 0.00000 0.00000 -0.00001 -0.00001 1.86675 A39 1.58930 0.00000 0.00000 -0.00002 -0.00002 1.58928 A40 1.73300 0.00000 0.00000 0.00001 0.00001 1.73301 A41 2.20578 0.00000 0.00000 0.00000 0.00000 2.20578 A42 1.87240 0.00000 0.00000 0.00001 0.00001 1.87241 A43 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A44 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A45 2.12035 0.00000 0.00000 0.00000 0.00000 2.12036 A46 2.27667 0.00000 0.00000 0.00000 0.00000 2.27667 A47 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A48 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 A49 2.27667 0.00000 0.00000 0.00000 0.00000 2.27668 D1 -0.62134 0.00000 0.00000 0.00002 0.00002 -0.62132 D2 2.97046 0.00000 0.00000 0.00000 0.00000 2.97047 D3 1.18192 0.00000 0.00000 -0.00001 -0.00001 1.18192 D4 2.77261 0.00000 0.00000 0.00001 0.00001 2.77262 D5 0.08123 0.00000 0.00000 -0.00001 -0.00001 0.08122 D6 -1.70731 0.00000 0.00000 -0.00002 -0.00002 -1.70733 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -2.89055 0.00000 0.00000 -0.00002 -0.00002 -2.89058 D9 2.89057 0.00000 0.00000 0.00001 0.00001 2.89057 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.78880 0.00000 0.00000 -0.00004 -0.00004 2.78876 D12 -1.50286 0.00000 0.00000 -0.00004 -0.00004 -1.50290 D13 0.58810 0.00000 0.00000 -0.00004 -0.00004 0.58806 D14 -0.78757 0.00000 0.00000 -0.00002 -0.00002 -0.78759 D15 1.20396 0.00000 0.00000 -0.00003 -0.00003 1.20393 D16 -2.98827 0.00000 0.00000 -0.00003 -0.00003 -2.98830 D17 1.02877 0.00000 0.00000 -0.00002 -0.00002 1.02875 D18 3.02030 0.00000 0.00000 -0.00003 -0.00003 3.02027 D19 -1.17193 0.00000 0.00000 -0.00003 -0.00003 -1.17195 D20 -1.01537 0.00000 0.00000 0.00001 0.00001 -1.01536 D21 1.23167 0.00000 0.00000 0.00001 0.00001 1.23168 D22 -2.95935 0.00000 0.00000 0.00001 0.00001 -2.95935 D23 1.09263 0.00000 0.00000 0.00001 0.00001 1.09264 D24 -2.94351 0.00000 0.00000 0.00001 0.00001 -2.94351 D25 -0.85136 0.00000 0.00000 0.00000 0.00000 -0.85135 D26 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12584 D27 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D28 1.21336 0.00000 0.00000 0.00000 0.00000 1.21335 D29 0.62135 0.00000 0.00000 0.00002 0.00002 0.62136 D30 -2.77262 0.00000 0.00000 0.00003 0.00003 -2.77259 D31 -2.97048 0.00000 0.00000 0.00000 0.00000 -2.97048 D32 -0.08126 0.00000 0.00000 0.00002 0.00002 -0.08125 D33 -1.18193 0.00000 0.00000 -0.00001 -0.00001 -1.18194 D34 1.70729 0.00000 0.00000 0.00001 0.00001 1.70729 D35 -0.58812 0.00000 0.00000 -0.00004 -0.00004 -0.58816 D36 -2.78882 0.00000 0.00000 -0.00005 -0.00005 -2.78887 D37 1.50283 0.00000 0.00000 -0.00005 -0.00005 1.50279 D38 2.98827 0.00000 0.00000 -0.00002 -0.00002 2.98825 D39 0.78757 0.00000 0.00000 -0.00003 -0.00003 0.78754 D40 -1.20396 0.00000 0.00000 -0.00003 -0.00003 -1.20399 D41 1.17192 0.00000 0.00000 -0.00002 -0.00002 1.17189 D42 -1.02878 0.00000 0.00000 -0.00003 -0.00003 -1.02881 D43 -3.02031 0.00000 0.00000 -0.00003 -0.00003 -3.02034 D44 1.01536 0.00000 0.00000 0.00000 0.00000 1.01537 D45 -1.23168 0.00000 0.00000 0.00000 0.00000 -1.23168 D46 2.95936 0.00000 0.00000 0.00000 0.00000 2.95935 D47 -1.09263 0.00000 0.00000 0.00001 0.00001 -1.09262 D48 2.94351 0.00000 0.00000 0.00001 0.00001 2.94352 D49 0.85136 0.00000 0.00000 0.00001 0.00001 0.85137 D50 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D51 0.87880 0.00000 0.00000 0.00001 0.00001 0.87880 D52 -1.21335 0.00000 0.00000 0.00000 0.00000 -1.21335 D53 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D54 2.19202 0.00000 0.00000 0.00006 0.00006 2.19208 D55 -2.06264 0.00000 0.00000 0.00006 0.00006 -2.06257 D56 -2.19199 0.00000 0.00000 0.00005 0.00005 -2.19194 D57 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 D58 2.02854 0.00000 0.00000 0.00006 0.00006 2.02861 D59 2.06267 0.00000 0.00000 0.00006 0.00006 2.06273 D60 -2.02851 0.00000 0.00000 0.00006 0.00006 -2.02844 D61 0.00002 0.00000 0.00000 0.00007 0.00007 0.00008 D62 -0.12308 0.00000 0.00000 0.00000 0.00000 -0.12308 D63 3.03781 0.00000 0.00000 0.00000 0.00000 3.03782 D64 0.12308 0.00000 0.00000 0.00000 0.00000 0.12307 D65 -3.03783 0.00000 0.00000 0.00001 0.00001 -3.03781 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -1.82211 0.00000 0.00000 0.00002 0.00002 -1.82208 D68 1.84594 0.00000 0.00000 0.00000 0.00000 1.84593 D69 1.82212 0.00000 0.00000 0.00001 0.00001 1.82213 D70 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D71 -2.61513 0.00000 0.00000 0.00002 0.00002 -2.61512 D72 -1.84594 0.00000 0.00000 -0.00001 -0.00001 -1.84595 D73 2.61514 0.00000 0.00000 0.00002 0.00002 2.61516 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 -1.86463 0.00000 0.00000 -0.00001 -0.00001 -1.86464 D76 1.25533 0.00000 0.00000 -0.00001 -0.00001 1.25532 D77 0.07490 0.00000 0.00000 0.00000 0.00000 0.07490 D78 -3.08832 0.00000 0.00000 0.00000 0.00000 -3.08832 D79 2.73444 0.00000 0.00000 -0.00002 -0.00002 2.73442 D80 -0.42878 0.00000 0.00000 -0.00003 -0.00003 -0.42881 D81 1.86463 0.00000 0.00000 -0.00001 -0.00001 1.86462 D82 -1.25533 0.00000 0.00000 -0.00002 -0.00002 -1.25535 D83 -0.07489 0.00000 0.00000 0.00000 0.00000 -0.07489 D84 3.08834 0.00000 0.00000 -0.00001 -0.00001 3.08833 D85 -2.73444 0.00000 0.00000 -0.00002 -0.00002 -2.73446 D86 0.42879 0.00000 0.00000 -0.00004 -0.00004 0.42876 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.702297D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863318 1.181499 0.611512 2 6 0 0.454246 0.973892 0.214918 3 6 0 -0.525819 3.526128 0.209207 4 6 0 -1.366392 2.491568 0.608578 5 1 0 -1.407487 0.397110 1.132737 6 1 0 -2.296480 2.712165 1.127555 7 6 0 1.039140 1.825803 -0.892335 8 1 0 2.131914 1.812345 -0.856079 9 1 0 0.772388 1.333772 -1.836896 10 6 0 0.480556 3.280317 -0.895623 11 1 0 1.283373 4.021903 -0.861153 12 1 0 -0.045611 3.463565 -1.841674 13 1 0 -0.838737 4.557986 0.350410 14 1 0 0.912183 -0.001633 0.360629 15 8 0 3.054452 3.438987 1.213473 16 6 0 0.868231 3.350118 2.017226 17 6 0 1.369483 2.044874 2.020184 18 1 0 0.103618 3.744279 2.670457 19 1 0 1.064226 1.242809 2.676092 20 6 0 1.960489 4.239330 1.564228 21 8 0 1.997895 5.436060 1.456608 22 6 0 2.776842 2.113525 1.569040 23 8 0 3.605813 1.249028 1.466085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391532 0.000000 3 C 2.402715 2.733947 0.000000 4 C 1.403344 2.402713 1.391536 0.000000 5 H 1.087686 2.154325 3.379496 2.159441 0.000000 6 H 2.159442 3.379495 2.154330 1.087687 2.479882 7 C 2.509189 1.514550 2.560000 2.912485 3.482537 8 H 3.394585 2.159771 3.336980 3.852884 4.299493 9 H 2.948460 2.107289 3.267767 3.448944 3.801040 10 C 2.912471 2.559997 1.514551 2.509176 3.998979 11 H 3.852910 3.337026 2.159778 3.394597 4.935123 12 H 3.448853 3.267705 2.107280 2.948385 4.483857 13 H 3.386657 3.812596 1.087469 2.148291 4.271815 14 H 2.148289 1.087468 3.812594 3.386655 2.477098 15 O 4.561527 3.719527 3.719474 4.561509 5.400781 16 C 3.110820 3.011004 2.289822 2.777578 3.831640 17 C 2.777620 2.289901 3.010967 3.110817 3.348768 18 H 3.426669 3.718556 2.549810 2.825166 3.981402 19 H 2.825186 2.549857 3.718509 3.426648 3.034223 20 C 4.269881 3.840897 2.920012 3.877638 5.127582 21 O 5.196347 4.882170 3.401909 4.550563 6.090364 22 C 3.877666 2.920079 3.840855 4.269871 4.543682 23 O 4.550602 3.401984 4.882142 5.196349 5.096082 6 7 8 9 10 6 H 0.000000 7 C 3.998994 0.000000 8 H 4.935094 1.093459 0.000000 9 H 4.483958 1.097928 1.743372 0.000000 10 C 3.482524 1.558088 2.209862 2.181787 0.000000 11 H 4.299502 2.209859 2.366895 2.905034 1.093459 12 H 3.800965 2.181787 2.905089 2.281482 1.097927 13 H 2.477100 3.540574 4.221247 4.216110 2.219363 14 H 4.271813 2.219359 2.501727 2.575260 3.540574 15 O 5.400752 3.331407 2.789280 4.352527 3.331427 16 C 3.348715 3.289117 3.495357 4.350757 2.939362 17 C 3.831624 2.939369 2.984671 3.967273 3.289140 18 H 3.034185 4.153221 4.503644 5.155000 3.615836 19 H 3.981371 3.615824 3.733706 4.523329 4.153223 20 C 4.543644 3.564926 3.431840 4.628335 3.026677 21 O 5.096032 4.412562 4.300906 5.401647 3.533063 22 C 5.127560 3.026675 2.527418 4.028182 3.564954 23 O 6.090355 3.533075 2.807516 4.352604 4.412598 11 12 13 14 15 11 H 0.000000 12 H 1.743376 0.000000 13 H 2.501723 2.575274 0.000000 14 H 4.221299 4.216053 4.884255 0.000000 15 O 2.789370 4.352576 4.141734 4.141802 0.000000 16 C 2.984744 3.967251 2.674128 3.739048 2.330982 17 C 3.495448 4.350761 3.738999 2.674217 2.330977 18 H 3.733787 4.523317 2.633016 4.474476 3.305061 19 H 4.503720 5.154969 4.474424 2.633082 3.305065 20 C 2.527495 4.028202 3.067664 4.531375 1.400119 21 O 2.807560 4.352622 3.168781 5.652295 2.272384 22 C 3.431937 4.628371 4.531321 3.067752 1.400123 23 O 4.300999 5.401697 5.652252 3.168884 2.272384 16 17 18 19 20 16 C 0.000000 17 C 1.398186 0.000000 18 H 1.080142 2.216584 0.000000 19 H 2.216590 1.080142 2.679581 0.000000 20 C 1.479504 2.317935 2.217383 3.319438 0.000000 21 O 2.437537 3.494662 2.814932 4.465673 1.202141 22 C 2.317936 1.479494 3.319428 2.217378 2.277170 23 O 3.494666 2.437533 4.465664 2.814928 3.414473 21 22 23 21 O 0.000000 22 C 3.414475 0.000000 23 O 4.485167 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333572 -0.701670 -0.700555 2 6 0 1.410244 -1.366978 0.100189 3 6 0 1.410189 1.366968 0.100156 4 6 0 2.333549 0.701674 -0.700571 5 1 0 2.871445 -1.239938 -1.477743 6 1 0 2.871402 1.239944 -1.477772 7 6 0 1.033460 -0.779042 1.444148 8 1 0 0.078379 -1.183433 1.790472 9 1 0 1.781122 -1.140748 2.162211 10 6 0 1.033481 0.779046 1.444144 11 1 0 0.078437 1.183462 1.790541 12 1 0 1.781214 1.140734 2.162143 13 1 0 1.284444 2.442121 -0.003879 14 1 0 1.284522 -2.442134 -0.003833 15 8 0 -2.035285 0.000001 0.407723 16 6 0 -0.413190 0.699091 -1.113316 17 6 0 -0.413206 -0.699095 -1.113323 18 1 0 -0.126574 1.339784 -1.934334 19 1 0 -0.126566 -1.339797 -1.934325 20 6 0 -1.485965 1.138585 -0.194115 21 8 0 -1.877019 2.242585 0.076818 22 6 0 -1.485974 -1.138585 -0.194127 23 8 0 -1.877045 -2.242582 0.076801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960685 0.8578422 0.6607370 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2253710330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335435 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -V/T= 2.0092 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 -0.000000009 -0.000002066 -0.000000416 2 6 0.000000789 0.000001261 0.000000409 3 6 -0.000000822 -0.000001464 0.000000996 4 6 -0.000000926 0.000002788 0.000000369 5 1 0.000000397 -0.000000322 0.000000218 6 1 0.000000327 0.000000282 0.000000290 7 6 -0.000000122 -0.000000300 -0.000000207 8 1 0.000000083 -0.000000044 -0.000000304 9 1 -0.000000298 -0.000000022 0.000000161 10 6 0.000000431 0.000000212 0.000000026 11 1 0.000000136 0.000000082 0.000000419 12 1 0.000000222 0.000000052 -0.000000118 13 1 -0.000000118 0.000000079 -0.000000466 14 1 0.000000083 -0.000000230 0.000000217 15 8 -0.000000112 0.000000787 -0.000000211 16 6 0.000003253 -0.000004287 -0.000000866 17 6 -0.000002405 0.000003774 -0.000000278 18 1 -0.000000148 0.000000169 -0.000000153 19 1 -0.000000199 0.000000117 0.000000241 20 6 -0.000000497 -0.000002418 -0.000000128 21 8 0.000000229 0.000000536 -0.000000079 22 6 -0.000000036 0.000000956 0.000000151 23 8 -0.000000256 0.000000059 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004287 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004391 RMS 0.000000499 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02456 -0.00155 0.00273 0.00534 0.00990 Eigenvalues --- 0.01312 0.01395 0.01504 0.01726 0.02268 Eigenvalues --- 0.02601 0.02718 0.02958 0.03184 0.03457 Eigenvalues --- 0.03781 0.03861 0.04040 0.04228 0.04348 Eigenvalues --- 0.04552 0.04583 0.04780 0.05010 0.06169 Eigenvalues --- 0.06586 0.06908 0.07072 0.07886 0.09019 Eigenvalues --- 0.09944 0.10806 0.11422 0.11493 0.12010 Eigenvalues --- 0.12400 0.14489 0.17807 0.18102 0.20153 Eigenvalues --- 0.20813 0.22553 0.24134 0.25060 0.25820 Eigenvalues --- 0.26535 0.27250 0.28435 0.28501 0.28936 Eigenvalues --- 0.29019 0.29295 0.29370 0.29527 0.29626 Eigenvalues --- 0.29775 0.29863 0.29960 0.37172 0.38322 Eigenvalues --- 0.42673 0.75144 0.76156 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D30 1 0.57282 0.56173 -0.15515 0.13779 -0.13095 D80 D1 D29 D12 D13 1 0.12818 0.12697 -0.12440 -0.12353 -0.12293 RFO step: Lambda0=9.792219119D-13 Lambda=-1.55167420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05214806 RMS(Int)= 0.00200949 Iteration 2 RMS(Cart)= 0.00229208 RMS(Int)= 0.00062687 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00062687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62961 0.00000 0.00000 0.00438 0.00454 2.63416 R2 2.65194 0.00000 0.00000 -0.01255 -0.01194 2.64000 R3 2.05543 0.00000 0.00000 -0.00026 -0.00026 2.05517 R4 2.86208 0.00000 0.00000 0.00616 0.00590 2.86798 R5 2.05502 0.00000 0.00000 -0.00226 -0.00226 2.05276 R6 4.32729 0.00000 0.00000 -0.15313 -0.15323 4.17406 R7 2.62962 0.00000 0.00000 0.00133 0.00176 2.63138 R8 2.86209 0.00000 0.00000 -0.01351 -0.01376 2.84833 R9 2.05502 0.00000 0.00000 -0.00157 -0.00157 2.05345 R10 4.32714 0.00000 0.00000 0.17657 0.17670 4.50384 R11 2.05543 0.00000 0.00000 0.00090 0.00090 2.05633 R12 2.06634 0.00000 0.00000 -0.00004 -0.00004 2.06630 R13 2.07478 0.00000 0.00000 0.00016 0.00016 2.07494 R14 2.94436 0.00000 0.00000 0.00191 0.00121 2.94557 R15 2.06634 0.00000 0.00000 -0.00111 -0.00111 2.06523 R16 2.07478 0.00000 0.00000 0.00078 0.00078 2.07556 R17 2.64584 0.00000 0.00000 0.01578 0.01559 2.66143 R18 2.64585 0.00000 0.00000 -0.00632 -0.00651 2.63934 R19 2.64219 0.00000 0.00000 0.02557 0.02585 2.66804 R20 2.04117 0.00000 0.00000 -0.00190 -0.00190 2.03928 R21 2.79586 0.00000 0.00000 -0.00806 -0.00800 2.78785 R22 2.04117 0.00000 0.00000 0.00027 0.00027 2.04144 R23 2.79584 0.00000 0.00000 0.00878 0.00886 2.80470 R24 2.27172 0.00000 0.00000 -0.00107 -0.00107 2.27065 R25 2.27172 0.00000 0.00000 -0.00075 -0.00075 2.27096 A1 2.06930 0.00000 0.00000 -0.00428 -0.00488 2.06442 A2 2.09750 0.00000 0.00000 0.01306 0.01331 2.11082 A3 2.08849 0.00000 0.00000 -0.01096 -0.01057 2.07792 A4 2.08300 0.00000 0.00000 -0.03183 -0.03379 2.04921 A5 2.08790 0.00000 0.00000 0.01212 0.01212 2.10002 A6 1.65487 0.00000 0.00000 0.02854 0.02931 1.68418 A7 2.02630 0.00000 0.00000 -0.00354 -0.00325 2.02306 A8 1.73040 0.00000 0.00000 0.04955 0.04982 1.78022 A9 1.71693 0.00000 0.00000 -0.02507 -0.02497 1.69195 A10 2.08297 0.00000 0.00000 0.01614 0.01388 2.09686 A11 2.08790 0.00000 0.00000 -0.00344 -0.00403 2.08387 A12 1.65489 0.00000 0.00000 -0.02441 -0.02395 1.63094 A13 2.02631 0.00000 0.00000 0.02008 0.01962 2.04592 A14 1.73045 0.00000 0.00000 -0.04437 -0.04427 1.68618 A15 1.71691 0.00000 0.00000 -0.00665 -0.00629 1.71062 A16 2.06929 0.00000 0.00000 0.01279 0.01250 2.08179 A17 2.08849 0.00000 0.00000 -0.00772 -0.00743 2.08106 A18 2.09750 0.00000 0.00000 -0.00515 -0.00503 2.09247 A19 1.93347 0.00000 0.00000 0.00484 0.00587 1.93934 A20 1.85777 0.00000 0.00000 -0.01586 -0.01476 1.84301 A21 1.96946 0.00000 0.00000 0.00747 0.00405 1.97351 A22 1.83985 0.00000 0.00000 0.00992 0.00943 1.84928 A23 1.94963 0.00000 0.00000 -0.00074 0.00008 1.94972 A24 1.90650 0.00000 0.00000 -0.00651 -0.00540 1.90110 A25 1.96946 0.00000 0.00000 -0.00338 -0.00641 1.96305 A26 1.93348 0.00000 0.00000 -0.00143 -0.00025 1.93323 A27 1.85776 0.00000 0.00000 0.01149 0.01224 1.87000 A28 1.94963 0.00000 0.00000 0.00156 0.00202 1.95165 A29 1.90650 0.00000 0.00000 0.00052 0.00186 1.90836 A30 1.83986 0.00000 0.00000 -0.00858 -0.00905 1.83081 A31 1.89927 0.00000 0.00000 0.00732 0.00725 1.90652 A32 1.86678 0.00000 0.00000 -0.04527 -0.04574 1.82104 A33 1.58930 0.00000 0.00000 -0.00725 -0.00694 1.58236 A34 1.73301 0.00000 0.00000 -0.00378 -0.00381 1.72919 A35 2.20577 0.00000 0.00000 0.00784 0.00657 2.21234 A36 1.87240 0.00000 0.00000 0.00158 0.00144 1.87383 A37 2.08111 0.00000 0.00000 0.02121 0.02073 2.10184 A38 1.86675 0.00000 0.00000 0.03982 0.03920 1.90595 A39 1.58928 0.00000 0.00000 0.00842 0.00893 1.59820 A40 1.73301 0.00000 0.00000 0.00950 0.00962 1.74263 A41 2.20578 0.00000 0.00000 -0.01028 -0.01135 2.19443 A42 1.87241 0.00000 0.00000 -0.00414 -0.00435 1.86806 A43 2.08111 0.00000 0.00000 -0.01643 -0.01708 2.06403 A44 1.88596 0.00000 0.00000 -0.00304 -0.00290 1.88306 A45 2.12036 0.00000 0.00000 -0.00554 -0.00561 2.11475 A46 2.27667 0.00000 0.00000 0.00852 0.00846 2.28512 A47 1.88596 0.00000 0.00000 -0.00178 -0.00163 1.88433 A48 2.12035 0.00000 0.00000 0.00632 0.00623 2.12658 A49 2.27668 0.00000 0.00000 -0.00441 -0.00450 2.27218 D1 -0.62132 0.00000 0.00000 -0.03114 -0.03011 -0.65143 D2 2.97047 0.00000 0.00000 0.02721 0.02794 2.99840 D3 1.18192 0.00000 0.00000 0.03681 0.03665 1.21857 D4 2.77262 0.00000 0.00000 -0.01984 -0.01917 2.75345 D5 0.08122 0.00000 0.00000 0.03851 0.03888 0.12010 D6 -1.70733 0.00000 0.00000 0.04811 0.04759 -1.65974 D7 -0.00001 0.00000 0.00000 -0.00999 -0.01000 -0.01000 D8 -2.89058 0.00000 0.00000 -0.00893 -0.00945 -2.90003 D9 2.89057 0.00000 0.00000 -0.01768 -0.01720 2.87337 D10 0.00000 0.00000 0.00000 -0.01662 -0.01666 -0.01665 D11 2.78876 0.00000 0.00000 0.13195 0.13108 2.91983 D12 -1.50290 0.00000 0.00000 0.13733 0.13693 -1.36598 D13 0.58806 0.00000 0.00000 0.12328 0.12304 0.71110 D14 -0.78759 0.00000 0.00000 0.07989 0.07992 -0.70768 D15 1.20393 0.00000 0.00000 0.08528 0.08577 1.28969 D16 -2.98830 0.00000 0.00000 0.07122 0.07188 -2.91641 D17 1.02875 0.00000 0.00000 0.07705 0.07739 1.10614 D18 3.02027 0.00000 0.00000 0.08244 0.08324 3.10351 D19 -1.17195 0.00000 0.00000 0.06838 0.06936 -1.10260 D20 -1.01536 0.00000 0.00000 0.02576 0.02583 -0.98953 D21 1.23168 0.00000 0.00000 0.02877 0.02880 1.26048 D22 -2.95935 0.00000 0.00000 0.01479 0.01437 -2.94498 D23 1.09264 0.00000 0.00000 0.00932 0.00981 1.10245 D24 -2.94351 0.00000 0.00000 0.01233 0.01278 -2.93073 D25 -0.85135 0.00000 0.00000 -0.00165 -0.00165 -0.85301 D26 -3.12584 0.00000 0.00000 0.01163 0.01193 -3.11391 D27 -0.87880 0.00000 0.00000 0.01464 0.01490 -0.86390 D28 1.21335 0.00000 0.00000 0.00066 0.00046 1.21382 D29 0.62136 0.00000 0.00000 -0.02726 -0.02806 0.59330 D30 -2.77259 0.00000 0.00000 -0.02870 -0.02894 -2.80153 D31 -2.97048 0.00000 0.00000 0.05880 0.05763 -2.91285 D32 -0.08125 0.00000 0.00000 0.05736 0.05675 -0.02450 D33 -1.18194 0.00000 0.00000 0.03561 0.03531 -1.14664 D34 1.70729 0.00000 0.00000 0.03417 0.03443 1.74172 D35 -0.58816 0.00000 0.00000 0.12161 0.12121 -0.46696 D36 -2.78887 0.00000 0.00000 0.12329 0.12367 -2.66520 D37 1.50279 0.00000 0.00000 0.12781 0.12775 1.63054 D38 2.98825 0.00000 0.00000 0.04439 0.04324 3.03148 D39 0.78754 0.00000 0.00000 0.04608 0.04570 0.83324 D40 -1.20399 0.00000 0.00000 0.05059 0.04978 -1.15420 D41 1.17189 0.00000 0.00000 0.07045 0.06964 1.24154 D42 -1.02881 0.00000 0.00000 0.07213 0.07211 -0.95670 D43 -3.02034 0.00000 0.00000 0.07665 0.07619 -2.94415 D44 1.01537 0.00000 0.00000 0.01640 0.01605 1.03142 D45 -1.23168 0.00000 0.00000 0.02304 0.02270 -1.20898 D46 2.95935 0.00000 0.00000 0.00328 0.00336 2.96272 D47 -1.09262 0.00000 0.00000 0.01417 0.01411 -1.07851 D48 2.94352 0.00000 0.00000 0.02080 0.02077 2.96429 D49 0.85137 0.00000 0.00000 0.00105 0.00143 0.85279 D50 3.12585 0.00000 0.00000 0.00621 0.00582 3.13167 D51 0.87880 0.00000 0.00000 0.01284 0.01248 0.89128 D52 -1.21335 0.00000 0.00000 -0.00691 -0.00686 -1.22021 D53 0.00007 0.00000 0.00000 -0.15750 -0.15769 -0.15763 D54 2.19208 0.00000 0.00000 -0.16084 -0.16148 2.03061 D55 -2.06257 0.00000 0.00000 -0.17012 -0.17024 -2.23281 D56 -2.19194 0.00000 0.00000 -0.16931 -0.16890 -2.36084 D57 0.00008 0.00000 0.00000 -0.17265 -0.17268 -0.17261 D58 2.02861 0.00000 0.00000 -0.18193 -0.18145 1.84716 D59 2.06273 0.00000 0.00000 -0.17702 -0.17717 1.88555 D60 -2.02844 0.00000 0.00000 -0.18036 -0.18095 -2.20940 D61 0.00008 0.00000 0.00000 -0.18964 -0.18972 -0.18963 D62 -0.12308 0.00000 0.00000 0.00438 0.00455 -0.11853 D63 3.03782 0.00000 0.00000 0.00661 0.00687 3.04468 D64 0.12307 0.00000 0.00000 0.00583 0.00570 0.12877 D65 -3.03781 0.00000 0.00000 0.01191 0.01178 -3.02604 D66 0.00000 0.00000 0.00000 -0.03070 -0.03068 -0.03069 D67 -1.82208 0.00000 0.00000 -0.07022 -0.06978 -1.89187 D68 1.84593 0.00000 0.00000 -0.00541 -0.00526 1.84067 D69 1.82213 0.00000 0.00000 -0.07445 -0.07472 1.74741 D70 0.00005 0.00000 0.00000 -0.11396 -0.11382 -0.11377 D71 -2.61512 0.00000 0.00000 -0.04916 -0.04930 -2.66441 D72 -1.84595 0.00000 0.00000 -0.00857 -0.00873 -1.85468 D73 2.61516 0.00000 0.00000 -0.04808 -0.04783 2.56733 D74 -0.00001 0.00000 0.00000 0.01672 0.01669 0.01669 D75 -1.86464 0.00000 0.00000 0.03601 0.03637 -1.82826 D76 1.25532 0.00000 0.00000 0.03327 0.03352 1.28885 D77 0.07490 0.00000 0.00000 -0.01429 -0.01434 0.06056 D78 -3.08832 0.00000 0.00000 -0.01702 -0.01719 -3.10551 D79 2.73442 0.00000 0.00000 0.04183 0.04211 2.77652 D80 -0.42881 0.00000 0.00000 0.03910 0.03925 -0.38955 D81 1.86462 0.00000 0.00000 0.03153 0.03116 1.89578 D82 -1.25535 0.00000 0.00000 0.02455 0.02424 -1.23111 D83 -0.07489 0.00000 0.00000 -0.01435 -0.01416 -0.08905 D84 3.08833 0.00000 0.00000 -0.02132 -0.02109 3.06724 D85 -2.73446 0.00000 0.00000 0.04314 0.04304 -2.69141 D86 0.42876 0.00000 0.00000 0.03616 0.03612 0.46487 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.277369 0.000060 NO RMS Displacement 0.052176 0.000040 NO Predicted change in Energy=-4.436516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850789 1.185439 0.633991 2 6 0 0.479318 0.991850 0.264678 3 6 0 -0.555754 3.524635 0.149782 4 6 0 -1.374754 2.478770 0.567362 5 1 0 -1.393728 0.423511 1.188472 6 1 0 -2.322076 2.694313 1.057490 7 6 0 1.006110 1.806671 -0.902318 8 1 0 2.096224 1.747633 -0.963741 9 1 0 0.625610 1.310134 -1.804705 10 6 0 0.508436 3.283765 -0.890095 11 1 0 1.334108 3.989652 -0.770262 12 1 0 0.068129 3.527353 -1.866384 13 1 0 -0.883062 4.550185 0.297779 14 1 0 0.959685 0.031392 0.428251 15 8 0 3.050544 3.457205 1.221110 16 6 0 0.873425 3.354674 2.049470 17 6 0 1.373268 2.035411 1.994044 18 1 0 0.085982 3.720528 2.690271 19 1 0 1.100776 1.229058 2.659295 20 6 0 1.955799 4.254481 1.607621 21 8 0 1.999105 5.452433 1.525066 22 6 0 2.782481 2.123312 1.536675 23 8 0 3.612168 1.263025 1.411327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393935 0.000000 3 C 2.406937 2.738535 0.000000 4 C 1.397027 2.395858 1.392469 0.000000 5 H 1.087550 2.164418 3.376099 2.147143 0.000000 6 H 2.149590 3.372646 2.152501 1.088164 2.456731 7 C 2.488825 1.517670 2.549066 2.877533 3.470411 8 H 3.399073 2.166704 3.380925 3.863487 4.308722 9 H 2.853514 2.098821 3.181141 3.315701 3.717920 10 C 2.928021 2.566558 1.507270 2.513683 4.014937 11 H 3.822214 3.284598 2.152743 3.377861 4.898479 12 H 3.546949 3.337555 2.110489 3.017376 4.593800 13 H 3.381656 3.810370 1.086640 2.145972 4.252475 14 H 2.156843 1.086273 3.817964 3.385058 2.504046 15 O 4.552585 3.688352 3.762669 4.579082 5.381070 16 C 3.111603 2.987263 2.383328 2.831636 3.804341 17 C 2.742012 2.208818 3.056177 3.127877 3.302035 18 H 3.395954 3.672043 2.627600 2.860499 3.913472 19 H 2.812892 2.485291 3.783044 3.473645 3.005790 20 C 4.271289 3.824690 2.994306 3.915083 5.106011 21 O 5.207990 4.878026 3.483550 4.598130 6.075745 22 C 3.859417 2.864044 3.876982 4.283518 4.522311 23 O 4.530812 3.347101 4.906928 5.201894 5.080693 6 7 8 9 10 6 H 0.000000 7 C 3.963026 0.000000 8 H 4.950045 1.093438 0.000000 9 H 4.335546 1.098013 1.749666 0.000000 10 C 3.486020 1.558729 2.210474 2.178408 0.000000 11 H 4.287921 2.211432 2.375900 2.958355 1.092873 12 H 3.867308 2.184028 2.845230 2.287062 1.098337 13 H 2.468234 3.540632 4.280406 4.146620 2.225113 14 H 4.272826 2.219050 2.484924 2.594779 3.538303 15 O 5.428979 3.378301 2.933759 4.432356 3.309015 16 C 3.410473 3.335711 3.627294 4.369922 2.962986 17 C 3.868702 2.928488 3.058427 3.938974 3.259537 18 H 3.085099 4.173270 4.613588 5.128938 3.631563 19 H 4.053229 3.609388 3.792918 4.489950 4.143773 20 C 4.586609 3.632283 3.593871 4.699208 3.045609 21 O 5.147666 4.491082 4.464206 5.489309 3.571866 22 C 5.158698 3.033882 2.619956 4.059332 3.522378 23 O 6.114657 3.527044 2.859000 4.389147 4.360400 11 12 13 14 15 11 H 0.000000 12 H 1.737213 0.000000 13 H 2.524035 2.575762 0.000000 14 H 4.152644 4.275741 4.881826 0.000000 15 O 2.682390 4.293290 4.185738 4.091029 0.000000 16 C 2.926827 4.001529 2.753709 3.698648 2.331639 17 C 3.385555 4.339606 3.780533 2.576597 2.330704 18 H 3.688569 4.560783 2.711346 4.414727 3.319096 19 H 4.408763 5.179796 4.532356 2.536113 3.291597 20 C 2.472036 4.020040 3.140423 4.496403 1.408370 21 O 2.801871 4.351614 3.259935 5.627707 2.275708 22 C 3.301965 4.573822 4.567361 2.987862 1.396678 23 O 4.169338 5.332052 5.679128 3.085291 2.272891 16 17 18 19 20 16 C 0.000000 17 C 1.411867 0.000000 18 H 1.079139 2.231918 0.000000 19 H 2.223020 1.080285 2.690388 0.000000 20 C 1.475269 2.326572 2.225635 3.315158 0.000000 21 O 2.437776 3.505375 2.831473 4.464345 1.201574 22 C 2.328885 1.484181 3.339609 2.210905 2.286989 23 O 3.504702 2.439018 4.484306 2.804580 3.425040 21 22 23 21 O 0.000000 22 C 3.420067 0.000000 23 O 4.490662 1.201743 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320510 -0.662780 -0.740382 2 6 0 1.383777 -1.346313 0.033161 3 6 0 1.443862 1.388451 0.163656 4 6 0 2.350263 0.731883 -0.664791 5 1 0 2.840104 -1.158684 -1.557000 6 1 0 2.904836 1.293041 -1.414226 7 6 0 1.091293 -0.801741 1.419240 8 1 0 0.198080 -1.267118 1.844916 9 1 0 1.930377 -1.128106 2.047774 10 6 0 1.005332 0.754116 1.458713 11 1 0 0.007272 1.098808 1.740557 12 1 0 1.668688 1.135201 2.246798 13 1 0 1.315796 2.463289 0.068221 14 1 0 1.240146 -2.415155 -0.096979 15 8 0 -2.036748 -0.019287 0.411248 16 6 0 -0.443576 0.713290 -1.125525 17 6 0 -0.397542 -0.697603 -1.100396 18 1 0 -0.135127 1.355151 -1.936336 19 1 0 -0.136900 -1.335234 -1.932567 20 6 0 -1.516800 1.135215 -0.205423 21 8 0 -1.935635 2.227969 0.067061 22 6 0 -1.465980 -1.151011 -0.175379 23 8 0 -1.835131 -2.261461 0.098142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1947626 0.8534187 0.6574952 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1998878069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005813 -0.001732 -0.005844 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678504435 A.U. after 15 cycles NFock= 15 Conv=0.58D-09 -V/T= 2.0092 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 0.000362040 -0.003397740 0.001090917 2 6 0.001534576 0.001540781 -0.000391009 3 6 -0.000718848 -0.002507354 0.004490108 4 6 -0.002014145 0.005895337 0.000540845 5 1 0.000583903 -0.000976330 -0.000405464 6 1 0.000263489 0.000458365 -0.000065402 7 6 -0.000411305 -0.000145854 -0.000591690 8 1 0.000102164 0.000557429 0.000549408 9 1 0.000933005 0.000185931 -0.000295700 10 6 0.001529434 -0.000027796 -0.001277243 11 1 0.000224811 0.000349108 -0.000331149 12 1 -0.000282373 -0.000728904 -0.000106326 13 1 0.000077325 0.000615062 -0.001350306 14 1 -0.000769544 -0.001113063 -0.000187824 15 8 0.000339192 0.000287763 -0.000269841 16 6 0.004745274 -0.009338198 -0.003258675 17 6 -0.004496227 0.007429187 0.000500013 18 1 -0.000041354 0.000312295 0.000243350 19 1 -0.000494651 0.000019451 0.000585014 20 6 -0.001070381 -0.003764741 0.000423529 21 8 0.000223227 0.000921195 -0.000048731 22 6 -0.000568439 0.003759401 0.000657275 23 8 -0.000051174 -0.000331323 -0.000501098 ------------------------------------------------------------------- Cartesian Forces: Max 0.009338198 RMS 0.002171386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008469768 RMS 0.000988800 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 50 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02510 0.00096 0.00273 0.00400 0.00979 Eigenvalues --- 0.01330 0.01412 0.01490 0.01762 0.02265 Eigenvalues --- 0.02595 0.02692 0.02955 0.03185 0.03466 Eigenvalues --- 0.03725 0.03857 0.04042 0.04243 0.04347 Eigenvalues --- 0.04556 0.04581 0.04774 0.05057 0.06164 Eigenvalues --- 0.06568 0.06906 0.07067 0.07876 0.09023 Eigenvalues --- 0.09950 0.10803 0.11428 0.11471 0.11993 Eigenvalues --- 0.12379 0.14474 0.17818 0.18023 0.20172 Eigenvalues --- 0.20811 0.22685 0.24046 0.25054 0.25816 Eigenvalues --- 0.26705 0.27245 0.28432 0.28707 0.28947 Eigenvalues --- 0.29018 0.29313 0.29377 0.29527 0.29651 Eigenvalues --- 0.29775 0.29898 0.29969 0.37300 0.38263 Eigenvalues --- 0.42721 0.75145 0.76155 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D30 1 0.58441 0.54737 -0.14645 0.13981 -0.13580 D29 D37 D1 D35 D4 1 -0.12819 0.12711 0.12683 0.12619 0.12480 RFO step: Lambda0=4.057623164D-06 Lambda=-1.29014277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02602441 RMS(Int)= 0.00052860 Iteration 2 RMS(Cart)= 0.00058957 RMS(Int)= 0.00020088 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63416 0.00042 0.00000 -0.00198 -0.00201 2.63214 R2 2.64000 0.00371 0.00000 0.01410 0.01421 2.65421 R3 2.05517 0.00019 0.00000 0.00038 0.00038 2.05555 R4 2.86798 0.00046 0.00000 -0.00346 -0.00355 2.86443 R5 2.05276 0.00062 0.00000 0.00273 0.00273 2.05549 R6 4.17406 -0.00028 0.00000 0.09649 0.09643 4.27049 R7 2.63138 -0.00177 0.00000 -0.00380 -0.00366 2.62773 R8 2.84833 0.00202 0.00000 0.01423 0.01420 2.86253 R9 2.05345 0.00037 0.00000 0.00213 0.00213 2.05558 R10 4.50384 -0.00126 0.00000 -0.12377 -0.12367 4.38016 R11 2.05633 -0.00017 0.00000 -0.00082 -0.00082 2.05551 R12 2.06630 0.00004 0.00000 0.00031 0.00031 2.06661 R13 2.07494 -0.00016 0.00000 -0.00028 -0.00028 2.07467 R14 2.94557 -0.00082 0.00000 -0.00358 -0.00375 2.94182 R15 2.06523 0.00036 0.00000 0.00082 0.00082 2.06606 R16 2.07556 0.00005 0.00000 -0.00063 -0.00063 2.07492 R17 2.66143 -0.00213 0.00000 -0.01172 -0.01175 2.64968 R18 2.63934 -0.00210 0.00000 0.00054 0.00049 2.63983 R19 2.66804 -0.00847 0.00000 -0.02950 -0.02940 2.63864 R20 2.03928 0.00028 0.00000 0.00179 0.00179 2.04107 R21 2.78785 -0.00130 0.00000 0.00168 0.00171 2.78956 R22 2.04144 0.00047 0.00000 0.00035 0.00035 2.04179 R23 2.80470 0.00051 0.00000 -0.00276 -0.00276 2.80194 R24 2.27065 0.00093 0.00000 0.00138 0.00138 2.27202 R25 2.27096 0.00025 0.00000 0.00104 0.00104 2.27201 A1 2.06442 -0.00072 0.00000 0.00271 0.00259 2.06701 A2 2.11082 -0.00073 0.00000 -0.01288 -0.01285 2.09796 A3 2.07792 0.00139 0.00000 0.01219 0.01228 2.09020 A4 2.04921 0.00117 0.00000 0.02412 0.02352 2.07273 A5 2.10002 -0.00090 0.00000 -0.01252 -0.01249 2.08753 A6 1.68418 -0.00059 0.00000 -0.02170 -0.02142 1.66275 A7 2.02306 -0.00018 0.00000 0.00186 0.00201 2.02506 A8 1.78022 -0.00055 0.00000 -0.03008 -0.02987 1.75035 A9 1.69195 0.00093 0.00000 0.02349 0.02352 1.71547 A10 2.09686 0.00127 0.00000 0.00002 -0.00066 2.09620 A11 2.08387 -0.00057 0.00000 0.00515 0.00464 2.08851 A12 1.63094 0.00004 0.00000 0.01252 0.01255 1.64348 A13 2.04592 -0.00073 0.00000 -0.02356 -0.02392 2.02200 A14 1.68618 -0.00093 0.00000 0.02330 0.02333 1.70951 A15 1.71062 0.00101 0.00000 0.01635 0.01659 1.72721 A16 2.08179 -0.00105 0.00000 -0.01212 -0.01204 2.06975 A17 2.08106 0.00101 0.00000 0.00873 0.00875 2.08981 A18 2.09247 0.00001 0.00000 0.00334 0.00330 2.09577 A19 1.93934 0.00022 0.00000 -0.00293 -0.00279 1.93655 A20 1.84301 0.00039 0.00000 0.00892 0.00923 1.85224 A21 1.97351 -0.00038 0.00000 -0.00346 -0.00419 1.96932 A22 1.84928 -0.00012 0.00000 -0.00534 -0.00544 1.84384 A23 1.94972 -0.00023 0.00000 -0.00165 -0.00152 1.94820 A24 1.90110 0.00017 0.00000 0.00519 0.00546 1.90657 A25 1.96305 -0.00005 0.00000 0.00530 0.00472 1.96777 A26 1.93323 -0.00006 0.00000 -0.00370 -0.00340 1.92983 A27 1.87000 0.00030 0.00000 -0.00434 -0.00427 1.86573 A28 1.95165 -0.00012 0.00000 -0.00140 -0.00143 1.95022 A29 1.90836 -0.00012 0.00000 -0.00078 -0.00039 1.90797 A30 1.83081 0.00008 0.00000 0.00474 0.00464 1.83545 A31 1.90652 -0.00288 0.00000 -0.00854 -0.00857 1.89796 A32 1.82104 0.00109 0.00000 0.03033 0.03028 1.85132 A33 1.58236 -0.00045 0.00000 0.00735 0.00741 1.58977 A34 1.72919 -0.00070 0.00000 -0.00065 -0.00079 1.72840 A35 2.21234 -0.00006 0.00000 -0.00366 -0.00428 2.20806 A36 1.87383 0.00063 0.00000 0.00291 0.00281 1.87665 A37 2.10184 -0.00058 0.00000 -0.01720 -0.01734 2.08450 A38 1.90595 0.00082 0.00000 -0.02306 -0.02324 1.88272 A39 1.59820 0.00010 0.00000 -0.00668 -0.00658 1.59162 A40 1.74263 -0.00078 0.00000 -0.00234 -0.00229 1.74034 A41 2.19443 -0.00018 0.00000 0.00587 0.00548 2.19992 A42 1.86806 -0.00032 0.00000 0.00012 0.00004 1.86810 A43 2.06403 0.00039 0.00000 0.01385 0.01368 2.07771 A44 1.88306 0.00137 0.00000 0.00235 0.00239 1.88545 A45 2.11475 -0.00088 0.00000 0.00300 0.00298 2.11773 A46 2.28512 -0.00049 0.00000 -0.00531 -0.00533 2.27980 A47 1.88433 0.00115 0.00000 0.00355 0.00355 1.88788 A48 2.12658 -0.00046 0.00000 -0.00419 -0.00420 2.12238 A49 2.27218 -0.00069 0.00000 0.00055 0.00053 2.27271 D1 -0.65143 -0.00011 0.00000 0.01769 0.01800 -0.63343 D2 2.99840 -0.00026 0.00000 -0.01174 -0.01147 2.98693 D3 1.21857 -0.00077 0.00000 -0.02302 -0.02315 1.19542 D4 2.75345 -0.00005 0.00000 0.00711 0.00734 2.76079 D5 0.12010 -0.00020 0.00000 -0.02231 -0.02213 0.09797 D6 -1.65974 -0.00071 0.00000 -0.03360 -0.03381 -1.69355 D7 -0.01000 0.00019 0.00000 0.00195 0.00195 -0.00805 D8 -2.90003 0.00030 0.00000 0.00165 0.00144 -2.89859 D9 2.87337 -0.00018 0.00000 0.00849 0.00869 2.88207 D10 -0.01665 -0.00008 0.00000 0.00819 0.00818 -0.00847 D11 2.91983 -0.00050 0.00000 -0.06833 -0.06865 2.85119 D12 -1.36598 -0.00031 0.00000 -0.07110 -0.07132 -1.43730 D13 0.71110 -0.00007 0.00000 -0.06095 -0.06105 0.65005 D14 -0.70768 -0.00059 0.00000 -0.04477 -0.04473 -0.75241 D15 1.28969 -0.00041 0.00000 -0.04755 -0.04741 1.24229 D16 -2.91641 -0.00016 0.00000 -0.03740 -0.03713 -2.95355 D17 1.10614 0.00012 0.00000 -0.03347 -0.03331 1.07283 D18 3.10351 0.00030 0.00000 -0.03625 -0.03599 3.06753 D19 -1.10260 0.00055 0.00000 -0.02610 -0.02571 -1.12831 D20 -0.98953 -0.00089 0.00000 -0.00696 -0.00709 -0.99662 D21 1.26048 -0.00078 0.00000 -0.01091 -0.01102 1.24946 D22 -2.94498 -0.00046 0.00000 0.00153 0.00128 -2.94370 D23 1.10245 0.00001 0.00000 0.00409 0.00436 1.10681 D24 -2.93073 0.00012 0.00000 0.00013 0.00043 -2.93030 D25 -0.85301 0.00044 0.00000 0.01257 0.01273 -0.84027 D26 -3.11391 -0.00003 0.00000 0.00565 0.00571 -3.10820 D27 -0.86390 0.00008 0.00000 0.00169 0.00178 -0.86212 D28 1.21382 0.00040 0.00000 0.01413 0.01409 1.22790 D29 0.59330 -0.00028 0.00000 0.01130 0.01116 0.60446 D30 -2.80153 -0.00024 0.00000 0.01238 0.01246 -2.78907 D31 -2.91285 -0.00053 0.00000 -0.05062 -0.05121 -2.96407 D32 -0.02450 -0.00049 0.00000 -0.04955 -0.04991 -0.07441 D33 -1.14664 0.00057 0.00000 -0.02341 -0.02357 -1.17021 D34 1.74172 0.00061 0.00000 -0.02234 -0.02227 1.71945 D35 -0.46696 -0.00039 0.00000 -0.05547 -0.05567 -0.52263 D36 -2.66520 -0.00014 0.00000 -0.05478 -0.05472 -2.71992 D37 1.63054 -0.00038 0.00000 -0.05612 -0.05615 1.57439 D38 3.03148 -0.00017 0.00000 -0.00057 -0.00118 3.03030 D39 0.83324 0.00008 0.00000 0.00012 -0.00023 0.83301 D40 -1.15420 -0.00016 0.00000 -0.00122 -0.00166 -1.15587 D41 1.24154 -0.00065 0.00000 -0.02674 -0.02690 1.21464 D42 -0.95670 -0.00040 0.00000 -0.02605 -0.02595 -0.98265 D43 -2.94415 -0.00063 0.00000 -0.02739 -0.02738 -2.97153 D44 1.03142 0.00074 0.00000 0.00552 0.00545 1.03687 D45 -1.20898 0.00072 0.00000 0.00034 0.00019 -1.20878 D46 2.96272 0.00147 0.00000 0.01651 0.01651 2.97923 D47 -1.07851 -0.00043 0.00000 0.00011 0.00014 -1.07836 D48 2.96429 -0.00045 0.00000 -0.00508 -0.00511 2.95917 D49 0.85279 0.00030 0.00000 0.01110 0.01120 0.86400 D50 3.13167 0.00032 0.00000 0.01576 0.01562 -3.13589 D51 0.89128 0.00030 0.00000 0.01057 0.01036 0.90164 D52 -1.22021 0.00105 0.00000 0.02674 0.02668 -1.19353 D53 -0.15763 0.00022 0.00000 0.07449 0.07431 -0.08331 D54 2.03061 0.00000 0.00000 0.07260 0.07234 2.10294 D55 -2.23281 -0.00004 0.00000 0.07711 0.07695 -2.15586 D56 -2.36084 0.00041 0.00000 0.08260 0.08265 -2.27819 D57 -0.17261 0.00019 0.00000 0.08070 0.08068 -0.09193 D58 1.84716 0.00015 0.00000 0.08521 0.08529 1.93245 D59 1.88555 0.00059 0.00000 0.08689 0.08684 1.97239 D60 -2.20940 0.00036 0.00000 0.08500 0.08486 -2.12454 D61 -0.18963 0.00032 0.00000 0.08951 0.08947 -0.10016 D62 -0.11853 -0.00021 0.00000 -0.00454 -0.00446 -0.12298 D63 3.04468 -0.00028 0.00000 -0.00630 -0.00618 3.03851 D64 0.12877 0.00018 0.00000 -0.00607 -0.00609 0.12268 D65 -3.02604 -0.00011 0.00000 -0.01309 -0.01309 -3.03913 D66 -0.03069 0.00056 0.00000 0.00727 0.00724 -0.02345 D67 -1.89187 -0.00018 0.00000 0.03270 0.03282 -1.85905 D68 1.84067 -0.00013 0.00000 -0.00524 -0.00514 1.83553 D69 1.74741 0.00083 0.00000 0.04020 0.04010 1.78751 D70 -0.11377 0.00009 0.00000 0.06562 0.06568 -0.04809 D71 -2.66441 0.00015 0.00000 0.02769 0.02772 -2.63669 D72 -1.85468 0.00068 0.00000 -0.00482 -0.00493 -1.85961 D73 2.56733 -0.00005 0.00000 0.02061 0.02064 2.58798 D74 0.01669 0.00000 0.00000 -0.01733 -0.01731 -0.00063 D75 -1.82826 -0.00083 0.00000 -0.01878 -0.01870 -1.84696 D76 1.28885 -0.00076 0.00000 -0.01663 -0.01660 1.27224 D77 0.06056 0.00025 0.00000 0.01459 0.01461 0.07517 D78 -3.10551 0.00033 0.00000 0.01673 0.01670 -3.08881 D79 2.77652 0.00025 0.00000 -0.02321 -0.02305 2.75347 D80 -0.38955 0.00033 0.00000 -0.02107 -0.02096 -0.41051 D81 1.89578 0.00019 0.00000 -0.01166 -0.01173 1.88406 D82 -1.23111 0.00051 0.00000 -0.00381 -0.00387 -1.23498 D83 -0.08905 -0.00029 0.00000 0.01452 0.01459 -0.07446 D84 3.06724 0.00003 0.00000 0.02237 0.02244 3.08968 D85 -2.69141 -0.00004 0.00000 -0.01739 -0.01741 -2.70882 D86 0.46487 0.00028 0.00000 -0.00953 -0.00955 0.45532 Item Value Threshold Converged? Maximum Force 0.008470 0.000015 NO RMS Force 0.000989 0.000010 NO Maximum Displacement 0.130635 0.000060 NO RMS Displacement 0.026030 0.000040 NO Predicted change in Energy=-7.393859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860610 1.183214 0.627369 2 6 0 0.459768 0.976207 0.235151 3 6 0 -0.531379 3.522809 0.187622 4 6 0 -1.369719 2.491906 0.597511 5 1 0 -1.400376 0.406011 1.163843 6 1 0 -2.304975 2.718696 1.104479 7 6 0 1.021808 1.807131 -0.901204 8 1 0 2.114458 1.763501 -0.914416 9 1 0 0.694739 1.317448 -1.827782 10 6 0 0.506452 3.276037 -0.887823 11 1 0 1.327671 3.992525 -0.800820 12 1 0 0.028754 3.502171 -1.850257 13 1 0 -0.847331 4.556008 0.313734 14 1 0 0.918760 0.001720 0.386271 15 8 0 3.045584 3.463679 1.214712 16 6 0 0.866067 3.345320 2.028334 17 6 0 1.372001 2.044095 2.005557 18 1 0 0.090729 3.722078 2.679094 19 1 0 1.086112 1.239115 2.667138 20 6 0 1.946050 4.249913 1.587390 21 8 0 1.976519 5.448702 1.500740 22 6 0 2.778976 2.133100 1.546248 23 8 0 3.610944 1.274045 1.422287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392869 0.000000 3 C 2.403221 2.733096 0.000000 4 C 1.404549 2.403262 1.390533 0.000000 5 H 1.087748 2.155859 3.379732 2.161627 0.000000 6 H 2.161372 3.381687 2.152410 1.087730 2.484016 7 C 2.503858 1.515793 2.557632 2.904215 3.477719 8 H 3.400715 2.163177 3.363050 3.867297 4.303022 9 H 2.909449 2.104127 3.229370 3.394611 3.764312 10 C 2.923110 2.559779 1.514785 2.518153 4.010284 11 H 3.836734 3.305249 2.157248 3.388672 4.915814 12 H 3.508156 3.303815 2.113557 2.994650 4.551199 13 H 3.387371 3.811779 1.087764 2.148007 4.272121 14 H 2.149468 1.087720 3.813191 3.388625 2.479205 15 O 4.561123 3.719342 3.721972 4.562913 5.396154 16 C 3.101422 2.998880 2.317883 2.788245 3.810990 17 C 2.761353 2.259844 3.018997 3.114507 3.328344 18 H 3.400066 3.694435 2.575687 2.824751 3.938994 19 H 2.820197 2.525072 3.738922 3.447310 3.022677 20 C 4.266571 3.841190 2.936953 3.881337 5.114053 21 O 5.196775 4.889321 3.423872 4.555850 6.078293 22 C 3.872106 2.904497 3.838698 4.270891 4.538287 23 O 4.542570 3.380519 4.872389 5.193307 5.092504 6 7 8 9 10 6 H 0.000000 7 C 3.990138 0.000000 8 H 4.951740 1.093601 0.000000 9 H 4.422662 1.097866 1.746082 0.000000 10 C 3.490562 1.556745 2.207749 2.180606 0.000000 11 H 4.295222 2.208977 2.366535 2.934500 1.093309 12 H 3.845854 2.181747 2.872096 2.284088 1.098003 13 H 2.475019 3.539221 4.251899 4.177600 2.216934 14 H 4.276710 2.219846 2.495065 2.585219 3.537579 15 O 5.403299 3.364064 2.879373 4.403357 3.301977 16 C 3.361797 3.312472 3.566568 4.360188 2.939064 17 C 3.845411 2.937354 3.025925 3.959948 3.261672 18 H 3.037365 4.165629 4.565612 5.143831 3.618657 19 H 4.016284 3.613841 3.762978 4.512606 4.137972 20 C 4.544122 3.607563 3.531238 4.672101 3.024493 21 O 5.093246 4.465630 4.408255 5.457955 3.547789 22 C 5.136598 3.030498 2.575472 4.048878 3.520706 23 O 6.098042 3.519434 2.817662 4.366816 4.356885 11 12 13 14 15 11 H 0.000000 12 H 1.740388 0.000000 13 H 2.508063 2.561435 0.000000 14 H 4.183649 4.248214 4.885271 0.000000 15 O 2.700606 4.300788 4.142431 4.146668 0.000000 16 C 2.938718 3.971040 2.709493 3.725426 2.329438 17 C 3.416738 4.335620 3.754652 2.645526 2.332710 18 H 3.703103 4.535109 2.677746 4.447890 3.307922 19 H 4.434677 5.162004 4.503165 2.600290 3.301175 20 C 2.480361 4.006564 3.085268 4.532676 1.402150 21 O 2.799756 4.337274 3.190614 5.659550 2.272669 22 C 3.327534 4.579773 4.532072 3.057569 1.396939 23 O 4.188756 5.339117 5.645918 3.152776 2.270951 16 17 18 19 20 16 C 0.000000 17 C 1.396307 0.000000 18 H 1.080085 2.216062 0.000000 19 H 2.211920 1.080470 2.675076 0.000000 20 C 1.476172 2.317332 2.216448 3.312137 0.000000 21 O 2.436324 3.494514 2.815307 4.458019 1.202303 22 C 2.315405 1.482722 3.321876 2.218421 2.275160 23 O 3.491679 2.438452 4.468147 2.815253 3.413930 21 22 23 21 O 0.000000 22 C 3.411631 0.000000 23 O 4.483889 1.202295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336895 -0.649159 -0.727731 2 6 0 1.421566 -1.347991 0.055780 3 6 0 1.399137 1.383505 0.146547 4 6 0 2.327192 0.754403 -0.675966 5 1 0 2.872363 -1.156263 -1.527303 6 1 0 2.861905 1.325878 -1.431382 7 6 0 1.072164 -0.805932 1.427537 8 1 0 0.153732 -1.262988 1.806411 9 1 0 1.870590 -1.143496 2.101241 10 6 0 0.995587 0.748562 1.461297 11 1 0 0.006770 1.098691 1.769481 12 1 0 1.686176 1.129763 2.225091 13 1 0 1.261715 2.460370 0.077937 14 1 0 1.312026 -2.422246 -0.075032 15 8 0 -2.036494 -0.024280 0.406660 16 6 0 -0.426567 0.705703 -1.110422 17 6 0 -0.397096 -0.690290 -1.113320 18 1 0 -0.135434 1.356328 -1.921910 19 1 0 -0.116712 -1.318570 -1.946425 20 6 0 -1.506385 1.125592 -0.195672 21 8 0 -1.919925 2.221249 0.076454 22 6 0 -1.465402 -1.149198 -0.193217 23 8 0 -1.833040 -2.261798 0.075998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966961 0.8578436 0.6610533 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3515740111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001562 0.001807 -0.001718 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679190281 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -V/T= 2.0092 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 0.000093281 0.000734144 -0.000085807 2 6 -0.000482464 -0.000301605 -0.000261882 3 6 0.000440542 0.000575767 -0.000494092 4 6 0.000423913 -0.000930279 -0.000244199 5 1 -0.000145228 0.000129494 -0.000067012 6 1 0.000049470 -0.000077432 -0.000039684 7 6 0.000031233 -0.000098462 0.000193101 8 1 0.000008184 0.000022893 0.000382807 9 1 0.000262688 -0.000011913 -0.000119720 10 6 -0.000354577 0.000091818 0.000217179 11 1 -0.000097142 0.000089928 -0.000434638 12 1 -0.000395970 -0.000221414 0.000174280 13 1 0.000025839 -0.000171087 0.000451479 14 1 -0.000134220 0.000141864 0.000071658 15 8 -0.000107509 0.000160452 0.000056387 16 6 -0.001063552 0.001477952 0.000320578 17 6 0.000987699 -0.001161657 0.000247258 18 1 0.000034077 0.000054336 -0.000085164 19 1 0.000150445 -0.000115402 -0.000201599 20 6 0.000142607 0.000797674 -0.000120347 21 8 -0.000032313 -0.000176539 0.000054752 22 6 0.000226905 -0.001133208 -0.000132755 23 8 -0.000063909 0.000122678 0.000117419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477952 RMS 0.000418401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616171 RMS 0.000207536 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 31 32 33 34 35 36 42 43 44 45 46 47 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02549 0.00048 0.00152 0.00469 0.00985 Eigenvalues --- 0.01371 0.01394 0.01514 0.01768 0.02276 Eigenvalues --- 0.02602 0.02689 0.02987 0.03186 0.03484 Eigenvalues --- 0.03763 0.03859 0.04044 0.04250 0.04351 Eigenvalues --- 0.04562 0.04592 0.04837 0.05054 0.06178 Eigenvalues --- 0.06589 0.06908 0.07069 0.07880 0.09036 Eigenvalues --- 0.09947 0.10840 0.11434 0.11471 0.11997 Eigenvalues --- 0.12392 0.14489 0.17854 0.18059 0.20176 Eigenvalues --- 0.20817 0.22737 0.24112 0.25062 0.25844 Eigenvalues --- 0.26827 0.27266 0.28435 0.28820 0.28959 Eigenvalues --- 0.29020 0.29328 0.29405 0.29528 0.29663 Eigenvalues --- 0.29779 0.29920 0.29991 0.37329 0.38331 Eigenvalues --- 0.42813 0.75146 0.76158 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D30 1 0.58991 0.54993 -0.14770 0.13428 -0.13120 D1 D29 D80 D12 D4 1 0.12860 -0.12474 0.12339 -0.12297 0.12273 RFO step: Lambda0=1.539757199D-07 Lambda=-5.15336393D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04344870 RMS(Int)= 0.00142569 Iteration 2 RMS(Cart)= 0.00176471 RMS(Int)= 0.00052568 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00052568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 -0.00025 0.00000 -0.00680 -0.00662 2.62553 R2 2.65421 -0.00071 0.00000 -0.01089 -0.01063 2.64358 R3 2.05555 -0.00005 0.00000 -0.00044 -0.00044 2.05510 R4 2.86443 -0.00018 0.00000 -0.00805 -0.00804 2.85639 R5 2.05549 -0.00017 0.00000 -0.00204 -0.00204 2.05345 R6 4.27049 0.00015 0.00000 0.18116 0.18114 4.45162 R7 2.62773 0.00008 0.00000 0.00949 0.00955 2.63727 R8 2.86253 -0.00045 0.00000 -0.00052 -0.00058 2.86195 R9 2.05558 -0.00012 0.00000 -0.00161 -0.00161 2.05397 R10 4.38016 0.00008 0.00000 -0.18369 -0.18378 4.19639 R11 2.05551 -0.00008 0.00000 -0.00085 -0.00085 2.05466 R12 2.06661 0.00000 0.00000 -0.00011 -0.00011 2.06650 R13 2.07467 0.00003 0.00000 0.00102 0.00102 2.07568 R14 2.94182 0.00023 0.00000 0.00697 0.00689 2.94871 R15 2.06606 -0.00005 0.00000 0.00041 0.00041 2.06647 R16 2.07492 -0.00003 0.00000 -0.00097 -0.00097 2.07396 R17 2.64968 0.00040 0.00000 -0.01184 -0.01204 2.63764 R18 2.63983 0.00063 0.00000 0.02122 0.02099 2.66082 R19 2.63864 0.00162 0.00000 0.01632 0.01641 2.65505 R20 2.04107 -0.00006 0.00000 0.00053 0.00053 2.04159 R21 2.78956 0.00023 0.00000 0.01906 0.01916 2.80872 R22 2.04179 -0.00008 0.00000 -0.00174 -0.00174 2.04005 R23 2.80194 -0.00009 0.00000 -0.01758 -0.01752 2.78441 R24 2.27202 -0.00018 0.00000 -0.00117 -0.00117 2.27085 R25 2.27201 -0.00014 0.00000 -0.00096 -0.00096 2.27105 A1 2.06701 0.00012 0.00000 0.00606 0.00606 2.07307 A2 2.09796 0.00013 0.00000 0.00200 0.00194 2.09991 A3 2.09020 -0.00023 0.00000 -0.00490 -0.00489 2.08531 A4 2.07273 -0.00022 0.00000 0.01958 0.01763 2.09036 A5 2.08753 0.00010 0.00000 0.00107 0.00065 2.08817 A6 1.66275 0.00011 0.00000 -0.01705 -0.01625 1.64650 A7 2.02506 0.00010 0.00000 0.00940 0.00929 2.03435 A8 1.75035 0.00009 0.00000 -0.05605 -0.05611 1.69425 A9 1.71547 -0.00018 0.00000 0.00802 0.00814 1.72361 A10 2.09620 -0.00033 0.00000 -0.02933 -0.03149 2.06471 A11 2.08851 0.00010 0.00000 -0.00579 -0.00606 2.08245 A12 1.64348 -0.00002 0.00000 0.02524 0.02638 1.66987 A13 2.02200 0.00021 0.00000 0.00909 0.00914 2.03114 A14 1.70951 0.00027 0.00000 0.05970 0.05981 1.76931 A15 1.72721 -0.00021 0.00000 -0.02292 -0.02318 1.70403 A16 2.06975 0.00029 0.00000 0.00044 0.00033 2.07009 A17 2.08981 -0.00021 0.00000 -0.00414 -0.00408 2.08573 A18 2.09577 -0.00007 0.00000 0.00193 0.00197 2.09774 A19 1.93655 -0.00005 0.00000 -0.00802 -0.00712 1.92943 A20 1.85224 -0.00007 0.00000 0.01082 0.01129 1.86353 A21 1.96932 0.00006 0.00000 -0.00009 -0.00224 1.96707 A22 1.84384 0.00002 0.00000 -0.00538 -0.00569 1.83815 A23 1.94820 0.00007 0.00000 0.00374 0.00420 1.95240 A24 1.90657 -0.00005 0.00000 -0.00096 -0.00019 1.90637 A25 1.96777 0.00001 0.00000 0.00646 0.00421 1.97198 A26 1.92983 0.00003 0.00000 0.00887 0.00949 1.93932 A27 1.86573 -0.00010 0.00000 -0.01659 -0.01577 1.84997 A28 1.95022 0.00002 0.00000 -0.00526 -0.00455 1.94567 A29 1.90797 0.00002 0.00000 -0.00129 -0.00074 1.90723 A30 1.83545 0.00001 0.00000 0.00710 0.00679 1.84224 A31 1.89796 0.00059 0.00000 0.00615 0.00589 1.90384 A32 1.85132 -0.00016 0.00000 0.03962 0.03894 1.89026 A33 1.58977 0.00004 0.00000 0.02571 0.02598 1.61575 A34 1.72840 0.00015 0.00000 -0.00703 -0.00650 1.72190 A35 2.20806 0.00003 0.00000 -0.01028 -0.01147 2.19659 A36 1.87665 -0.00008 0.00000 -0.01184 -0.01209 1.86456 A37 2.08450 0.00004 0.00000 -0.00882 -0.00950 2.07500 A38 1.88272 -0.00022 0.00000 -0.04222 -0.04258 1.84014 A39 1.59162 -0.00003 0.00000 -0.03230 -0.03169 1.55993 A40 1.74034 0.00015 0.00000 0.00609 0.00634 1.74668 A41 2.19992 0.00007 0.00000 0.01899 0.01731 2.21723 A42 1.86810 0.00012 0.00000 0.01190 0.01152 1.87962 A43 2.07771 -0.00014 0.00000 0.00864 0.00775 2.08546 A44 1.88545 -0.00029 0.00000 0.00042 0.00053 1.88598 A45 2.11773 0.00019 0.00000 0.00840 0.00834 2.12607 A46 2.27980 0.00010 0.00000 -0.00885 -0.00891 2.27089 A47 1.88788 -0.00033 0.00000 -0.00525 -0.00520 1.88268 A48 2.12238 0.00016 0.00000 -0.00724 -0.00728 2.11510 A49 2.27271 0.00017 0.00000 0.01263 0.01259 2.28530 D1 -0.63343 -0.00003 0.00000 0.03242 0.03298 -0.60045 D2 2.98693 -0.00002 0.00000 -0.03895 -0.03846 2.94847 D3 1.19542 0.00010 0.00000 -0.03830 -0.03834 1.15708 D4 2.76079 -0.00004 0.00000 0.01912 0.01943 2.78022 D5 0.09797 -0.00004 0.00000 -0.05225 -0.05201 0.04596 D6 -1.69355 0.00008 0.00000 -0.05160 -0.05189 -1.74544 D7 -0.00805 0.00003 0.00000 -0.01136 -0.01134 -0.01939 D8 -2.89859 -0.00002 0.00000 -0.00378 -0.00390 -2.90248 D9 2.88207 0.00010 0.00000 0.00290 0.00310 2.88516 D10 -0.00847 0.00005 0.00000 0.01048 0.01054 0.00207 D11 2.85119 -0.00001 0.00000 -0.10216 -0.10242 2.74877 D12 -1.43730 -0.00004 0.00000 -0.10646 -0.10645 -1.54375 D13 0.65005 -0.00011 0.00000 -0.10067 -0.10062 0.54943 D14 -0.75241 -0.00001 0.00000 -0.03567 -0.03555 -0.78796 D15 1.24229 -0.00005 0.00000 -0.03998 -0.03958 1.20271 D16 -2.95355 -0.00011 0.00000 -0.03419 -0.03375 -2.98730 D17 1.07283 -0.00013 0.00000 -0.05436 -0.05430 1.01853 D18 3.06753 -0.00017 0.00000 -0.05867 -0.05833 3.00920 D19 -1.12831 -0.00023 0.00000 -0.05288 -0.05250 -1.18081 D20 -0.99662 0.00018 0.00000 0.02904 0.02824 -0.96838 D21 1.24946 0.00019 0.00000 0.02380 0.02414 1.27360 D22 -2.94370 0.00006 0.00000 0.02662 0.02626 -2.91744 D23 1.10681 0.00001 0.00000 0.03286 0.03214 1.13895 D24 -2.93030 0.00001 0.00000 0.02762 0.02804 -2.90226 D25 -0.84027 -0.00012 0.00000 0.03044 0.03016 -0.81011 D26 -3.10820 0.00009 0.00000 0.03021 0.02971 -3.07850 D27 -0.86212 0.00009 0.00000 0.02497 0.02560 -0.83652 D28 1.22790 -0.00004 0.00000 0.02779 0.02773 1.25563 D29 0.60446 0.00009 0.00000 0.04625 0.04543 0.64989 D30 -2.78907 0.00012 0.00000 0.03775 0.03704 -2.75203 D31 -2.96407 0.00008 0.00000 -0.02054 -0.02044 -2.98451 D32 -0.07441 0.00011 0.00000 -0.02905 -0.02883 -0.10325 D33 -1.17021 -0.00015 0.00000 -0.03335 -0.03304 -1.20325 D34 1.71945 -0.00013 0.00000 -0.04186 -0.04143 1.67802 D35 -0.52263 -0.00009 0.00000 -0.11037 -0.10999 -0.63261 D36 -2.71992 -0.00014 0.00000 -0.11535 -0.11476 -2.83468 D37 1.57439 -0.00012 0.00000 -0.11910 -0.11879 1.45559 D38 3.03030 -0.00006 0.00000 -0.04297 -0.04283 2.98748 D39 0.83301 -0.00011 0.00000 -0.04794 -0.04760 0.78542 D40 -1.15587 -0.00009 0.00000 -0.05169 -0.05163 -1.20750 D41 1.21464 -0.00003 0.00000 -0.05109 -0.05167 1.16297 D42 -0.98265 -0.00008 0.00000 -0.05607 -0.05644 -1.03909 D43 -2.97153 -0.00005 0.00000 -0.05981 -0.06048 -3.03201 D44 1.03687 -0.00019 0.00000 0.01939 0.02039 1.05726 D45 -1.20878 -0.00020 0.00000 0.01043 0.01052 -1.19827 D46 2.97923 -0.00027 0.00000 0.01521 0.01588 2.99511 D47 -1.07836 0.00010 0.00000 0.03406 0.03435 -1.04402 D48 2.95917 0.00009 0.00000 0.02510 0.02447 2.98364 D49 0.86400 0.00002 0.00000 0.02988 0.02984 0.89383 D50 -3.13589 -0.00014 0.00000 0.01507 0.01566 -3.12023 D51 0.90164 -0.00015 0.00000 0.00610 0.00579 0.90743 D52 -1.19353 -0.00021 0.00000 0.01089 0.01115 -1.18238 D53 -0.08331 0.00018 0.00000 0.13288 0.13316 0.04984 D54 2.10294 0.00024 0.00000 0.14565 0.14556 2.24850 D55 -2.15586 0.00028 0.00000 0.15048 0.15076 -2.00510 D56 -2.27819 0.00014 0.00000 0.14071 0.14112 -2.13707 D57 -0.09193 0.00020 0.00000 0.15348 0.15352 0.06159 D58 1.93245 0.00024 0.00000 0.15831 0.15872 2.09117 D59 1.97239 0.00010 0.00000 0.14570 0.14574 2.11813 D60 -2.12454 0.00016 0.00000 0.15846 0.15814 -1.96640 D61 -0.10016 0.00020 0.00000 0.16329 0.16335 0.06318 D62 -0.12298 0.00004 0.00000 -0.00112 -0.00112 -0.12410 D63 3.03851 0.00003 0.00000 0.00059 0.00064 3.03915 D64 0.12268 -0.00006 0.00000 -0.02023 -0.02029 0.10239 D65 -3.03913 0.00000 0.00000 -0.01366 -0.01382 -3.05294 D66 -0.02345 -0.00010 0.00000 -0.02513 -0.02499 -0.04843 D67 -1.85905 0.00009 0.00000 0.04378 0.04440 -1.81465 D68 1.83553 0.00003 0.00000 -0.03068 -0.03083 1.80470 D69 1.78751 -0.00016 0.00000 0.03722 0.03688 1.82439 D70 -0.04809 0.00002 0.00000 0.10613 0.10627 0.05818 D71 -2.63669 -0.00003 0.00000 0.03166 0.03104 -2.60565 D72 -1.85961 -0.00017 0.00000 -0.02879 -0.02857 -1.88818 D73 2.58798 0.00002 0.00000 0.04012 0.04082 2.62879 D74 -0.00063 -0.00004 0.00000 -0.03435 -0.03441 -0.03504 D75 -1.84696 0.00011 0.00000 -0.01365 -0.01324 -1.86021 D76 1.27224 0.00012 0.00000 -0.01529 -0.01491 1.25733 D77 0.07517 -0.00003 0.00000 0.02325 0.02300 0.09818 D78 -3.08881 -0.00002 0.00000 0.02162 0.02133 -3.06748 D79 2.75347 -0.00004 0.00000 -0.03764 -0.03764 2.71583 D80 -0.41051 -0.00003 0.00000 -0.03928 -0.03931 -0.44982 D81 1.88406 -0.00004 0.00000 -0.00455 -0.00494 1.87912 D82 -1.23498 -0.00012 0.00000 -0.01153 -0.01193 -1.24691 D83 -0.07446 0.00010 0.00000 0.03537 0.03546 -0.03900 D84 3.08968 0.00002 0.00000 0.02839 0.02847 3.11815 D85 -2.70882 -0.00002 0.00000 -0.03669 -0.03652 -2.74534 D86 0.45532 -0.00009 0.00000 -0.04368 -0.04350 0.41182 Item Value Threshold Converged? Maximum Force 0.001616 0.000015 NO RMS Force 0.000208 0.000010 NO Maximum Displacement 0.177729 0.000060 NO RMS Displacement 0.043484 0.000040 NO Predicted change in Energy=-3.719259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885926 1.187591 0.599911 2 6 0 0.418756 0.942197 0.190119 3 6 0 -0.475908 3.527470 0.237897 4 6 0 -1.350481 2.507052 0.614102 5 1 0 -1.456170 0.413938 1.108803 6 1 0 -2.274915 2.743679 1.135264 7 6 0 1.037916 1.794794 -0.893607 8 1 0 2.129173 1.763085 -0.830441 9 1 0 0.788789 1.319465 -1.851986 10 6 0 0.497946 3.258773 -0.890400 11 1 0 1.314103 3.986568 -0.888034 12 1 0 -0.057209 3.442211 -1.819184 13 1 0 -0.772206 4.563004 0.383690 14 1 0 0.853718 -0.041932 0.342056 15 8 0 3.038577 3.492922 1.221566 16 6 0 0.848096 3.346980 2.011494 17 6 0 1.393596 2.052277 2.024980 18 1 0 0.085131 3.719204 2.679718 19 1 0 1.102427 1.230578 2.661733 20 6 0 1.931925 4.266127 1.576065 21 8 0 1.941328 5.464404 1.486126 22 6 0 2.787460 2.148696 1.557114 23 8 0 3.634879 1.306347 1.428194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389368 0.000000 3 C 2.402957 2.736118 0.000000 4 C 1.398925 2.399736 1.395585 0.000000 5 H 1.087514 2.153692 3.378383 2.153376 0.000000 6 H 2.153440 3.375574 2.157782 1.087282 2.469562 7 C 2.510072 1.511536 2.564007 2.912891 3.483802 8 H 3.386433 2.154281 3.322777 3.840336 4.293664 9 H 2.972181 2.109371 3.292773 3.473964 3.824407 10 C 2.902744 2.557404 1.514478 2.499058 3.988542 11 H 3.858547 3.351456 2.163940 3.397850 4.942212 12 H 3.409121 3.242516 2.100991 2.909975 4.438540 13 H 3.384242 3.816556 1.086912 2.148122 4.267123 14 H 2.145828 1.086640 3.810431 3.380801 2.476146 15 O 4.593771 3.799150 3.649713 4.539249 5.449368 16 C 3.108434 3.047083 2.220633 2.737138 3.837607 17 C 2.823955 2.355696 2.977398 3.118870 3.412433 18 H 3.417252 3.744485 2.512771 2.792322 3.970914 19 H 2.864699 2.580590 3.693485 3.440775 3.102403 20 C 4.286088 3.906282 2.852011 3.846284 5.151396 21 O 5.202872 4.944513 3.339584 4.510251 6.098571 22 C 3.915830 2.989159 3.780334 4.259136 4.606383 23 O 4.597590 3.465383 4.821697 5.192134 5.178531 6 7 8 9 10 6 H 0.000000 7 C 3.998944 0.000000 8 H 4.921540 1.093544 0.000000 9 H 4.509804 1.098404 1.742694 0.000000 10 C 3.472376 1.560389 2.213951 2.184068 0.000000 11 H 4.303436 2.209114 2.368868 2.884198 1.093528 12 H 3.759645 2.184027 2.928711 2.285353 1.097492 13 H 2.476477 3.545563 4.210898 4.237393 2.222073 14 H 4.263467 2.221341 2.501923 2.582912 3.541211 15 O 5.366751 3.370496 2.833740 4.385451 3.312104 16 C 3.299235 3.299231 3.496638 4.363577 2.924273 17 C 3.837656 2.951433 2.962792 3.991699 3.279826 18 H 2.984427 4.168909 4.508406 5.175926 3.623279 19 H 4.003251 3.600408 3.678729 4.525475 4.134805 20 C 4.495515 3.606386 3.477844 4.662736 3.025641 21 O 5.030125 4.466018 4.370530 5.445351 3.549089 22 C 5.114646 3.031862 2.506483 4.037855 3.530506 23 O 6.089121 3.517607 2.752670 4.342808 4.362132 11 12 13 14 15 11 H 0.000000 12 H 1.744667 0.000000 13 H 2.510428 2.572947 0.000000 14 H 4.237203 4.200000 4.883727 0.000000 15 O 2.769099 4.339658 4.045884 4.247627 0.000000 16 C 3.005578 3.937352 2.598815 3.777800 2.333129 17 C 3.497635 4.337551 3.699767 2.740331 2.329569 18 H 3.782950 4.509668 2.592059 4.494611 3.301553 19 H 4.499015 5.129785 4.450706 2.657449 3.307712 20 C 2.555708 4.020350 2.970222 4.609195 1.395778 21 O 2.866015 4.359873 3.064499 5.728134 2.271715 22 C 3.395189 4.600513 4.458366 3.164581 1.408047 23 O 4.234914 5.360867 5.578459 3.276036 2.275825 16 17 18 19 20 16 C 0.000000 17 C 1.404993 0.000000 18 H 1.080365 2.217973 0.000000 19 H 2.228598 1.079548 2.688581 0.000000 20 C 1.486309 2.322166 2.219870 3.328858 0.000000 21 O 2.440216 3.497568 2.813513 4.473375 1.201684 22 C 2.324538 1.473449 3.321041 2.214150 2.283816 23 O 3.502938 2.436374 4.470894 2.817920 3.417926 21 22 23 21 O 0.000000 22 C 3.422703 0.000000 23 O 4.490089 1.201787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380953 -0.586546 -0.717949 2 6 0 1.513385 -1.341580 0.061534 3 6 0 1.305836 1.385645 0.135742 4 6 0 2.285592 0.808410 -0.673292 5 1 0 2.961196 -1.058303 -1.507538 6 1 0 2.791011 1.404151 -1.429484 7 6 0 1.077126 -0.825453 1.413581 8 1 0 0.136001 -1.292275 1.717223 9 1 0 1.822139 -1.174213 2.141463 10 6 0 0.996893 0.731973 1.466498 11 1 0 0.033188 1.070215 1.857226 12 1 0 1.748978 1.109780 2.170855 13 1 0 1.122553 2.454904 0.068883 14 1 0 1.448480 -2.415254 -0.092733 15 8 0 -2.041411 -0.044748 0.400927 16 6 0 -0.417530 0.713560 -1.092884 17 6 0 -0.410543 -0.690872 -1.131942 18 1 0 -0.154434 1.370638 -1.909106 19 1 0 -0.098002 -1.316976 -1.953973 20 6 0 -1.516076 1.113107 -0.174912 21 8 0 -1.931519 2.205087 0.106215 22 6 0 -1.458163 -1.169655 -0.213078 23 8 0 -1.821564 -2.283364 0.055032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961356 0.8570022 0.6592248 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9400193877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.005917 0.000014 -0.007515 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679068922 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -V/T= 2.0092 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 -0.000025295 -0.002230745 -0.000063498 2 6 0.000968454 0.001163950 0.001227831 3 6 -0.000838315 -0.001283733 0.001476576 4 6 -0.001239134 0.002349689 0.000563992 5 1 0.000284915 -0.000339840 0.000142057 6 1 -0.000280820 0.000292904 0.000146782 7 6 -0.000058596 0.000578693 -0.000559609 8 1 -0.000048628 0.000142115 -0.000330629 9 1 -0.000123713 0.000148537 0.000032324 10 6 0.001238665 -0.000182299 -0.000607718 11 1 -0.000005913 -0.000012374 0.000287259 12 1 0.000334330 -0.000154326 -0.000320679 13 1 0.000131154 0.000487850 -0.000641922 14 1 0.000379687 -0.000421095 -0.000342176 15 8 0.000114301 -0.000575284 -0.000571159 16 6 0.002891085 -0.003659800 -0.001047288 17 6 -0.003031895 0.002312671 -0.001260272 18 1 0.000110803 0.000145802 0.000279834 19 1 -0.000449601 0.000300204 0.000447772 20 6 -0.000002515 -0.002123800 0.000684026 21 8 0.000042721 0.000432700 -0.000146468 22 6 -0.000708582 0.003016320 0.000735806 23 8 0.000316893 -0.000388140 -0.000132841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659800 RMS 0.001084328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968534 RMS 0.000521104 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 25 26 29 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02616 0.00162 0.00246 0.00444 0.01017 Eigenvalues --- 0.01288 0.01375 0.01489 0.01720 0.02285 Eigenvalues --- 0.02606 0.02712 0.02975 0.03204 0.03458 Eigenvalues --- 0.03779 0.03851 0.04048 0.04263 0.04359 Eigenvalues --- 0.04541 0.04612 0.04889 0.05040 0.06193 Eigenvalues --- 0.06588 0.06909 0.07065 0.07877 0.08998 Eigenvalues --- 0.09965 0.10870 0.11440 0.11519 0.12010 Eigenvalues --- 0.12423 0.14497 0.17854 0.18090 0.20193 Eigenvalues --- 0.20825 0.22784 0.24129 0.25076 0.25844 Eigenvalues --- 0.26875 0.27274 0.28436 0.28889 0.28982 Eigenvalues --- 0.29024 0.29332 0.29437 0.29528 0.29676 Eigenvalues --- 0.29783 0.29930 0.30053 0.37356 0.38424 Eigenvalues --- 0.42956 0.75147 0.76160 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.56832 0.56306 -0.16017 0.13842 0.13150 D73 D30 D1 D29 D12 1 0.13079 -0.12796 0.12471 -0.12416 -0.12233 RFO step: Lambda0=1.868950066D-06 Lambda=-4.81056390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02991814 RMS(Int)= 0.00040400 Iteration 2 RMS(Cart)= 0.00050448 RMS(Int)= 0.00017494 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 0.00048 0.00000 0.00352 0.00349 2.62901 R2 2.64358 0.00199 0.00000 0.00824 0.00818 2.65176 R3 2.05510 0.00016 0.00000 0.00033 0.00033 2.05544 R4 2.85639 0.00065 0.00000 0.00518 0.00526 2.86165 R5 2.05345 0.00049 0.00000 0.00156 0.00156 2.05501 R6 4.45162 -0.00091 0.00000 -0.10300 -0.10302 4.34860 R7 2.63727 -0.00003 0.00000 -0.00667 -0.00670 2.63057 R8 2.86195 0.00122 0.00000 0.00104 0.00112 2.86306 R9 2.05397 0.00034 0.00000 0.00106 0.00106 2.05502 R10 4.19639 -0.00012 0.00000 0.11086 0.11081 4.30719 R11 2.05466 0.00037 0.00000 0.00082 0.00082 2.05549 R12 2.06650 -0.00007 0.00000 -0.00024 -0.00024 2.06626 R13 2.07568 -0.00006 0.00000 -0.00077 -0.00077 2.07491 R14 2.94871 -0.00089 0.00000 -0.00516 -0.00496 2.94374 R15 2.06647 -0.00001 0.00000 -0.00020 -0.00020 2.06627 R16 2.07396 0.00008 0.00000 0.00075 0.00075 2.07471 R17 2.63764 -0.00106 0.00000 0.00663 0.00662 2.64426 R18 2.66082 -0.00171 0.00000 -0.01332 -0.01336 2.64747 R19 2.65505 -0.00397 0.00000 -0.01235 -0.01246 2.64260 R20 2.04159 0.00014 0.00000 -0.00023 -0.00023 2.04136 R21 2.80872 -0.00056 0.00000 -0.01121 -0.01118 2.79754 R22 2.04005 0.00016 0.00000 0.00102 0.00102 2.04107 R23 2.78441 0.00011 0.00000 0.00987 0.00985 2.79427 R24 2.27085 0.00044 0.00000 0.00086 0.00086 2.27171 R25 2.27105 0.00051 0.00000 0.00074 0.00074 2.27179 A1 2.07307 -0.00030 0.00000 -0.00306 -0.00297 2.07010 A2 2.09991 -0.00028 0.00000 -0.00265 -0.00272 2.09718 A3 2.08531 0.00053 0.00000 0.00317 0.00307 2.08838 A4 2.09036 0.00055 0.00000 -0.00494 -0.00532 2.08503 A5 2.08817 -0.00029 0.00000 -0.00027 -0.00045 2.08772 A6 1.64650 -0.00021 0.00000 0.00529 0.00543 1.65193 A7 2.03435 -0.00024 0.00000 -0.00712 -0.00712 2.02723 A8 1.69425 -0.00017 0.00000 0.03070 0.03053 1.72478 A9 1.72361 0.00036 0.00000 -0.00471 -0.00454 1.71907 A10 2.06471 0.00076 0.00000 0.01632 0.01586 2.08056 A11 2.08245 -0.00023 0.00000 0.00537 0.00520 2.08765 A12 1.66987 0.00004 0.00000 -0.01359 -0.01334 1.65653 A13 2.03114 -0.00050 0.00000 -0.00541 -0.00543 2.02571 A14 1.76931 -0.00062 0.00000 -0.03237 -0.03243 1.73688 A15 1.70403 0.00050 0.00000 0.01220 0.01223 1.71626 A16 2.07009 -0.00083 0.00000 -0.00141 -0.00132 2.06877 A17 2.08573 0.00063 0.00000 0.00283 0.00275 2.08847 A18 2.09774 0.00018 0.00000 0.00008 0.00003 2.09777 A19 1.92943 0.00010 0.00000 0.00337 0.00348 1.93291 A20 1.86353 0.00020 0.00000 -0.00441 -0.00441 1.85912 A21 1.96707 -0.00009 0.00000 0.00220 0.00204 1.96912 A22 1.83815 -0.00003 0.00000 0.00144 0.00142 1.83957 A23 1.95240 -0.00020 0.00000 -0.00261 -0.00263 1.94977 A24 1.90637 0.00003 0.00000 -0.00020 -0.00010 1.90628 A25 1.97198 0.00000 0.00000 -0.00165 -0.00181 1.97017 A26 1.93932 -0.00004 0.00000 -0.00508 -0.00507 1.93425 A27 1.84997 0.00022 0.00000 0.00653 0.00663 1.85660 A28 1.94567 -0.00008 0.00000 0.00317 0.00322 1.94889 A29 1.90723 -0.00011 0.00000 -0.00114 -0.00111 1.90612 A30 1.84224 0.00002 0.00000 -0.00161 -0.00162 1.84062 A31 1.90384 -0.00153 0.00000 -0.00440 -0.00452 1.89932 A32 1.89026 0.00032 0.00000 -0.01879 -0.01934 1.87092 A33 1.61575 -0.00013 0.00000 -0.02249 -0.02231 1.59344 A34 1.72190 -0.00018 0.00000 0.00973 0.01011 1.73201 A35 2.19659 -0.00005 0.00000 0.00776 0.00746 2.20405 A36 1.86456 0.00018 0.00000 0.00710 0.00695 1.87151 A37 2.07500 -0.00015 0.00000 0.00478 0.00460 2.07960 A38 1.84014 0.00063 0.00000 0.02283 0.02241 1.86255 A39 1.55993 0.00005 0.00000 0.02482 0.02510 1.58503 A40 1.74668 -0.00033 0.00000 -0.01152 -0.01129 1.73540 A41 2.21723 -0.00006 0.00000 -0.00938 -0.00989 2.20735 A42 1.87962 -0.00037 0.00000 -0.00629 -0.00645 1.87317 A43 2.08546 0.00026 0.00000 -0.00298 -0.00318 2.08228 A44 1.88598 0.00074 0.00000 0.00021 0.00018 1.88616 A45 2.12607 -0.00045 0.00000 -0.00495 -0.00493 2.12114 A46 2.27089 -0.00029 0.00000 0.00477 0.00479 2.27568 A47 1.88268 0.00095 0.00000 0.00335 0.00324 1.88592 A48 2.11510 -0.00045 0.00000 0.00426 0.00431 2.11941 A49 2.28530 -0.00050 0.00000 -0.00768 -0.00763 2.27767 D1 -0.60045 -0.00006 0.00000 -0.01656 -0.01654 -0.61699 D2 2.94847 -0.00005 0.00000 0.01912 0.01914 2.96762 D3 1.15708 -0.00029 0.00000 0.02151 0.02129 1.17836 D4 2.78022 0.00009 0.00000 -0.00497 -0.00492 2.77530 D5 0.04596 0.00010 0.00000 0.03072 0.03076 0.07672 D6 -1.74544 -0.00014 0.00000 0.03310 0.03290 -1.71253 D7 -0.01939 0.00010 0.00000 0.01712 0.01711 -0.00228 D8 -2.90248 0.00016 0.00000 0.01071 0.01078 -2.89170 D9 2.88516 -0.00016 0.00000 0.00483 0.00475 2.88991 D10 0.00207 -0.00010 0.00000 -0.00158 -0.00158 0.00049 D11 2.74877 -0.00008 0.00000 0.03054 0.03051 2.77928 D12 -1.54375 0.00005 0.00000 0.03151 0.03149 -1.51226 D13 0.54943 0.00017 0.00000 0.02966 0.02968 0.57911 D14 -0.78796 -0.00011 0.00000 -0.00253 -0.00247 -0.79043 D15 1.20271 0.00001 0.00000 -0.00157 -0.00149 1.20122 D16 -2.98730 0.00014 0.00000 -0.00341 -0.00330 -2.99060 D17 1.01853 0.00015 0.00000 0.00701 0.00705 1.02558 D18 3.00920 0.00028 0.00000 0.00798 0.00804 3.01723 D19 -1.18081 0.00040 0.00000 0.00613 0.00622 -1.17459 D20 -0.96838 -0.00069 0.00000 -0.04138 -0.04189 -1.01027 D21 1.27360 -0.00060 0.00000 -0.03807 -0.03795 1.23564 D22 -2.91744 -0.00036 0.00000 -0.03722 -0.03733 -2.95477 D23 1.13895 -0.00019 0.00000 -0.04044 -0.04088 1.09807 D24 -2.90226 -0.00011 0.00000 -0.03714 -0.03694 -2.93921 D25 -0.81011 0.00013 0.00000 -0.03628 -0.03632 -0.84644 D26 -3.07850 -0.00041 0.00000 -0.04144 -0.04182 -3.12031 D27 -0.83652 -0.00032 0.00000 -0.03814 -0.03788 -0.87440 D28 1.25563 -0.00008 0.00000 -0.03728 -0.03726 1.21837 D29 0.64989 -0.00017 0.00000 -0.02480 -0.02491 0.62498 D30 -2.75203 -0.00016 0.00000 -0.01793 -0.01814 -2.77017 D31 -2.98451 -0.00022 0.00000 0.00933 0.00953 -2.97498 D32 -0.10325 -0.00022 0.00000 0.01620 0.01630 -0.08694 D33 -1.20325 0.00034 0.00000 0.01668 0.01697 -1.18628 D34 1.67802 0.00034 0.00000 0.02355 0.02375 1.70176 D35 -0.63261 -0.00013 0.00000 0.03603 0.03615 -0.59647 D36 -2.83468 0.00001 0.00000 0.03718 0.03732 -2.79735 D37 1.45559 -0.00012 0.00000 0.03794 0.03807 1.49367 D38 2.98748 -0.00014 0.00000 0.00011 0.00019 2.98767 D39 0.78542 0.00000 0.00000 0.00126 0.00137 0.78678 D40 -1.20750 -0.00013 0.00000 0.00203 0.00211 -1.20538 D41 1.16297 -0.00020 0.00000 0.00598 0.00577 1.16874 D42 -1.03909 -0.00006 0.00000 0.00712 0.00694 -1.03215 D43 -3.03201 -0.00019 0.00000 0.00789 0.00769 -3.02432 D44 1.05726 0.00032 0.00000 -0.03710 -0.03652 1.02074 D45 -1.19827 0.00033 0.00000 -0.02907 -0.02900 -1.22727 D46 2.99511 0.00053 0.00000 -0.03079 -0.03052 2.96459 D47 -1.04402 -0.00035 0.00000 -0.04267 -0.04240 -1.08642 D48 2.98364 -0.00034 0.00000 -0.03464 -0.03488 2.94876 D49 0.89383 -0.00014 0.00000 -0.03635 -0.03640 0.85743 D50 -3.12023 0.00019 0.00000 -0.03212 -0.03175 3.13121 D51 0.90743 0.00020 0.00000 -0.02409 -0.02424 0.88319 D52 -1.18238 0.00040 0.00000 -0.02580 -0.02575 -1.20813 D53 0.04984 -0.00016 0.00000 -0.03936 -0.03927 0.01057 D54 2.24850 -0.00028 0.00000 -0.04494 -0.04492 2.20358 D55 -2.00510 -0.00037 0.00000 -0.04575 -0.04571 -2.05081 D56 -2.13707 -0.00008 0.00000 -0.04353 -0.04345 -2.18052 D57 0.06159 -0.00020 0.00000 -0.04911 -0.04909 0.01250 D58 2.09117 -0.00028 0.00000 -0.04992 -0.04988 2.04129 D59 2.11813 0.00006 0.00000 -0.04364 -0.04358 2.07454 D60 -1.96640 -0.00006 0.00000 -0.04921 -0.04923 -2.01563 D61 0.06318 -0.00015 0.00000 -0.05003 -0.05001 0.01317 D62 -0.12410 -0.00025 0.00000 0.00019 0.00022 -0.12388 D63 3.03915 -0.00015 0.00000 -0.00149 -0.00143 3.03772 D64 0.10239 0.00037 0.00000 0.01890 0.01882 0.12121 D65 -3.05294 0.00017 0.00000 0.01384 0.01369 -3.03925 D66 -0.04843 0.00042 0.00000 0.04299 0.04305 -0.00538 D67 -1.81465 -0.00014 0.00000 -0.00466 -0.00438 -1.81903 D68 1.80470 0.00017 0.00000 0.03715 0.03711 1.84182 D69 1.82439 0.00049 0.00000 0.00068 0.00051 1.82490 D70 0.05818 -0.00007 0.00000 -0.04697 -0.04693 0.01125 D71 -2.60565 0.00024 0.00000 -0.00516 -0.00543 -2.61108 D72 -1.88818 0.00042 0.00000 0.03659 0.03664 -1.85154 D73 2.62879 -0.00014 0.00000 -0.01106 -0.01080 2.61799 D74 -0.03504 0.00017 0.00000 0.03074 0.03070 -0.00434 D75 -1.86021 -0.00018 0.00000 -0.00525 -0.00493 -1.86514 D76 1.25733 -0.00030 0.00000 -0.00355 -0.00326 1.25407 D77 0.09818 0.00014 0.00000 -0.01978 -0.01993 0.07824 D78 -3.06748 0.00003 0.00000 -0.01808 -0.01825 -3.08573 D79 2.71583 0.00011 0.00000 0.01423 0.01418 2.73001 D80 -0.44982 -0.00001 0.00000 0.01593 0.01585 -0.43397 D81 1.87912 0.00006 0.00000 -0.01355 -0.01390 1.86522 D82 -1.24691 0.00027 0.00000 -0.00797 -0.00829 -1.25520 D83 -0.03900 -0.00038 0.00000 -0.03194 -0.03188 -0.07089 D84 3.11815 -0.00017 0.00000 -0.02636 -0.02627 3.09188 D85 -2.74534 -0.00002 0.00000 0.00811 0.00817 -2.73717 D86 0.41182 0.00020 0.00000 0.01369 0.01378 0.42560 Item Value Threshold Converged? Maximum Force 0.003969 0.000015 NO RMS Force 0.000521 0.000010 NO Maximum Displacement 0.107381 0.000060 NO RMS Displacement 0.029942 0.000040 NO Predicted change in Energy=-2.627880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866276 1.182229 0.610191 2 6 0 0.448876 0.969101 0.209658 3 6 0 -0.518819 3.526418 0.213974 4 6 0 -1.364069 2.494219 0.611324 5 1 0 -1.412955 0.398756 1.130175 6 1 0 -2.292346 2.717277 1.132547 7 6 0 1.039126 1.822317 -0.893425 8 1 0 2.131651 1.807913 -0.851711 9 1 0 0.777034 1.332980 -1.840763 10 6 0 0.481612 3.276894 -0.896120 11 1 0 1.285647 4.017393 -0.868482 12 1 0 -0.050764 3.458010 -1.839056 13 1 0 -0.829030 4.559204 0.354390 14 1 0 0.903258 -0.008152 0.354896 15 8 0 3.053024 3.445715 1.215124 16 6 0 0.865756 3.349451 2.015835 17 6 0 1.372476 2.046097 2.021417 18 1 0 0.102269 3.741304 2.671930 19 1 0 1.067792 1.241589 2.674502 20 6 0 1.957269 4.242347 1.565385 21 8 0 1.990745 5.439327 1.459305 22 6 0 2.778509 2.118367 1.569428 23 8 0 3.610220 1.256673 1.464654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391214 0.000000 3 C 2.402694 2.734286 0.000000 4 C 1.403252 2.402934 1.392039 0.000000 5 H 1.087691 2.153848 3.379523 2.159296 0.000000 6 H 2.159375 3.379666 2.154968 1.087716 2.479692 7 C 2.510205 1.514320 2.560758 2.913944 3.483416 8 H 3.393553 2.159129 3.333756 3.851175 4.298584 9 H 2.954720 2.108156 3.272973 3.456231 3.807269 10 C 2.910910 2.559243 1.515068 2.508288 3.997366 11 H 3.854270 3.339858 2.160756 3.395716 4.936762 12 H 3.441373 3.262137 2.106819 2.942453 4.475593 13 H 3.386854 3.813506 1.087472 2.148592 4.272252 14 H 2.147891 1.087466 3.812525 3.386501 2.476182 15 O 4.566204 3.731777 3.710374 4.558578 5.407046 16 C 3.110084 3.016973 2.279269 2.770595 3.831908 17 C 2.783853 2.301179 3.005861 3.110925 3.356587 18 H 3.426034 3.723980 2.544302 2.819834 3.980645 19 H 2.829403 2.555926 3.713755 3.426329 3.041286 20 C 4.271900 3.850634 2.910305 3.872657 5.130401 21 O 5.196772 4.891001 3.392341 4.543953 6.091047 22 C 3.883420 2.932060 3.833045 4.268511 4.551744 23 O 4.557923 3.413474 4.874926 5.196464 5.106876 6 7 8 9 10 6 H 0.000000 7 C 4.000528 0.000000 8 H 4.933150 1.093416 0.000000 9 H 4.491987 1.097995 1.743208 0.000000 10 C 3.481882 1.557762 2.209639 2.181382 0.000000 11 H 4.300751 2.209016 2.365968 2.900016 1.093423 12 H 3.795235 2.181185 2.908711 2.280571 1.097887 13 H 2.477806 3.540847 4.217809 4.219794 2.219431 14 H 4.271369 2.219771 2.502587 2.575944 3.540389 15 O 5.395408 3.337242 2.793409 4.356860 3.331368 16 C 3.339679 3.290287 3.493085 4.352858 2.938080 17 C 3.830339 2.942364 2.981265 3.972345 3.289456 18 H 3.025312 4.155955 4.502492 5.159431 3.618087 19 H 3.980679 3.614992 3.726486 4.525540 4.151556 20 C 4.535683 3.570053 3.435001 4.632410 3.027981 21 O 5.085391 4.418560 4.306717 5.406073 3.535763 22 C 5.124757 3.029644 2.525217 4.031394 3.563264 23 O 6.089659 3.534263 2.802780 4.354141 4.409391 11 12 13 14 15 11 H 0.000000 12 H 1.743823 0.000000 13 H 2.502166 2.574788 0.000000 14 H 4.224676 4.211634 4.884830 0.000000 15 O 2.791389 4.354500 4.129293 4.158206 0.000000 16 C 2.990274 3.963834 2.663870 3.746148 2.331211 17 C 3.499295 4.349984 3.733807 2.686522 2.330939 18 H 3.743144 4.522463 2.628169 4.479805 3.304029 19 H 4.506138 5.151300 4.470730 2.639980 3.305919 20 C 2.534835 4.029591 3.054565 4.543453 1.399280 21 O 2.817384 4.355750 3.153820 5.663689 2.272124 22 C 3.431959 4.627871 4.521984 3.084435 1.400979 23 O 4.297526 5.400295 5.643256 3.187316 2.272583 16 17 18 19 20 16 C 0.000000 17 C 1.398401 0.000000 18 H 1.080242 2.215924 0.000000 19 H 2.217598 1.080086 2.679704 0.000000 20 C 1.480395 2.318073 2.217321 3.320521 0.000000 21 O 2.437808 3.494601 2.814264 4.466492 1.202137 22 C 2.318074 1.478663 3.318387 2.217314 2.277223 23 O 3.495082 2.437349 4.465044 2.815652 3.414183 21 22 23 21 O 0.000000 22 C 3.414890 0.000000 23 O 4.485234 1.202180 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339443 -0.688620 -0.703495 2 6 0 1.424719 -1.365071 0.097236 3 6 0 1.396703 1.369067 0.102794 4 6 0 2.326626 0.714569 -0.700106 5 1 0 2.881667 -1.219978 -1.482419 6 1 0 2.858621 1.259599 -1.476668 7 6 0 1.039280 -0.784364 1.441625 8 1 0 0.084582 -1.194922 1.781552 9 1 0 1.784874 -1.144614 2.162668 10 6 0 1.031404 0.773369 1.447090 11 1 0 0.076620 1.170945 1.801909 12 1 0 1.782757 1.135955 2.160781 13 1 0 1.263917 2.443915 0.004492 14 1 0 1.307435 -2.440695 -0.011663 15 8 0 -2.036440 -0.004819 0.407488 16 6 0 -0.413421 0.700263 -1.110145 17 6 0 -0.413739 -0.698128 -1.115484 18 1 0 -0.131151 1.342593 -1.931521 19 1 0 -0.123261 -1.337095 -1.936416 20 6 0 -1.489288 1.135492 -0.191095 21 8 0 -1.882269 2.238465 0.081209 22 6 0 -1.484010 -1.141718 -0.196683 23 8 0 -1.872837 -2.246752 0.073411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959292 0.8573761 0.6604874 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1253663857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.011757 -0.000161 0.013421 Ang= 2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679330111 A.U. after 15 cycles NFock= 15 Conv=0.32D-09 -V/T= 2.0092 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 0.000042944 -0.000108526 -0.000051489 2 6 -0.000000289 0.000143758 0.000063699 3 6 -0.000142521 -0.000128922 -0.000110353 4 6 0.000026742 0.000096222 -0.000011665 5 1 0.000008096 -0.000001400 0.000009098 6 1 0.000012583 0.000004274 -0.000023653 7 6 -0.000011086 -0.000132453 0.000055885 8 1 0.000040550 -0.000042782 -0.000035153 9 1 -0.000009696 -0.000048141 0.000041420 10 6 -0.000061163 0.000108792 0.000081523 11 1 0.000000431 0.000053248 0.000059897 12 1 0.000032029 0.000072083 0.000007825 13 1 0.000022034 0.000001747 0.000038671 14 1 0.000047884 0.000027337 -0.000002449 15 8 -0.000021603 -0.000047297 -0.000024179 16 6 0.000183550 -0.000120368 0.000093195 17 6 -0.000114569 0.000069602 -0.000075418 18 1 -0.000017797 0.000021403 -0.000052163 19 1 -0.000014744 0.000039345 0.000011977 20 6 -0.000013275 0.000007780 -0.000072759 21 8 -0.000000167 -0.000020530 0.000022253 22 6 0.000013041 -0.000003976 -0.000043091 23 8 -0.000022975 0.000008803 0.000016930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183550 RMS 0.000062472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161449 RMS 0.000035787 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02533 0.00136 0.00273 0.00469 0.00984 Eigenvalues --- 0.01282 0.01351 0.01482 0.01724 0.02280 Eigenvalues --- 0.02609 0.02703 0.02998 0.03204 0.03459 Eigenvalues --- 0.03780 0.03858 0.04048 0.04265 0.04358 Eigenvalues --- 0.04551 0.04596 0.04871 0.05056 0.06192 Eigenvalues --- 0.06592 0.06909 0.07063 0.07874 0.09007 Eigenvalues --- 0.09970 0.10870 0.11449 0.11526 0.12009 Eigenvalues --- 0.12434 0.14483 0.17864 0.18080 0.20192 Eigenvalues --- 0.20820 0.22799 0.24139 0.25074 0.25844 Eigenvalues --- 0.26928 0.27288 0.28436 0.28909 0.29011 Eigenvalues --- 0.29032 0.29337 0.29462 0.29529 0.29689 Eigenvalues --- 0.29789 0.29937 0.30155 0.37365 0.38456 Eigenvalues --- 0.42989 0.75147 0.76163 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D80 1 0.57060 0.56084 -0.15449 0.13489 0.13207 D30 D1 D29 D79 D4 1 -0.13193 0.12600 -0.12469 0.12428 0.12399 RFO step: Lambda0=4.124649060D-10 Lambda=-1.25877126D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562066 RMS(Int)= 0.00001851 Iteration 2 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62901 -0.00004 0.00000 0.00071 0.00071 2.62973 R2 2.65176 0.00007 0.00000 0.00010 0.00010 2.65186 R3 2.05544 0.00000 0.00000 -0.00004 -0.00004 2.05540 R4 2.86165 -0.00011 0.00000 0.00056 0.00056 2.86221 R5 2.05501 0.00000 0.00000 -0.00006 -0.00006 2.05495 R6 4.34860 -0.00011 0.00000 -0.02599 -0.02599 4.32260 R7 2.63057 -0.00008 0.00000 -0.00124 -0.00124 2.62933 R8 2.86306 -0.00011 0.00000 -0.00127 -0.00127 2.86179 R9 2.05502 0.00000 0.00000 -0.00007 -0.00007 2.05495 R10 4.30719 0.00000 0.00000 0.02479 0.02478 4.33198 R11 2.05549 -0.00002 0.00000 -0.00017 -0.00017 2.05532 R12 2.06626 0.00004 0.00000 0.00010 0.00010 2.06636 R13 2.07491 -0.00001 0.00000 -0.00016 -0.00016 2.07475 R14 2.94374 0.00015 0.00000 0.00070 0.00070 2.94444 R15 2.06627 0.00004 0.00000 0.00011 0.00011 2.06638 R16 2.07471 -0.00001 0.00000 0.00009 0.00009 2.07479 R17 2.64426 0.00001 0.00000 0.00217 0.00217 2.64643 R18 2.64747 -0.00003 0.00000 -0.00173 -0.00173 2.64573 R19 2.64260 -0.00016 0.00000 -0.00008 -0.00009 2.64251 R20 2.04136 -0.00001 0.00000 -0.00024 -0.00024 2.04112 R21 2.79754 -0.00001 0.00000 -0.00200 -0.00200 2.79554 R22 2.04107 -0.00002 0.00000 0.00014 0.00014 2.04121 R23 2.79427 -0.00002 0.00000 0.00199 0.00199 2.79626 R24 2.27171 -0.00002 0.00000 -0.00004 -0.00004 2.27167 R25 2.27179 -0.00002 0.00000 -0.00018 -0.00018 2.27161 A1 2.07010 -0.00001 0.00000 -0.00094 -0.00093 2.06917 A2 2.09718 0.00000 0.00000 0.00052 0.00052 2.09770 A3 2.08838 0.00001 0.00000 0.00005 0.00005 2.08843 A4 2.08503 0.00003 0.00000 -0.00265 -0.00268 2.08235 A5 2.08772 0.00000 0.00000 0.00007 0.00006 2.08778 A6 1.65193 0.00005 0.00000 0.00371 0.00372 1.65565 A7 2.02723 -0.00002 0.00000 -0.00078 -0.00078 2.02645 A8 1.72478 -0.00006 0.00000 0.00680 0.00680 1.73157 A9 1.71907 0.00000 0.00000 -0.00271 -0.00271 1.71636 A10 2.08056 0.00004 0.00000 0.00268 0.00266 2.08322 A11 2.08765 0.00000 0.00000 0.00014 0.00013 2.08778 A12 1.65653 0.00005 0.00000 -0.00243 -0.00242 1.65411 A13 2.02571 -0.00002 0.00000 0.00149 0.00148 2.02718 A14 1.73688 -0.00010 0.00000 -0.00742 -0.00742 1.72947 A15 1.71626 0.00001 0.00000 0.00010 0.00011 1.71636 A16 2.06877 -0.00001 0.00000 0.00084 0.00084 2.06961 A17 2.08847 0.00001 0.00000 -0.00010 -0.00011 2.08837 A18 2.09777 0.00000 0.00000 -0.00039 -0.00039 2.09738 A19 1.93291 -0.00001 0.00000 0.00086 0.00087 1.93377 A20 1.85912 -0.00001 0.00000 -0.00172 -0.00172 1.85740 A21 1.96912 -0.00003 0.00000 0.00050 0.00048 1.96960 A22 1.83957 -0.00002 0.00000 0.00040 0.00039 1.83997 A23 1.94977 0.00003 0.00000 -0.00016 -0.00015 1.94962 A24 1.90628 0.00004 0.00000 0.00002 0.00003 1.90630 A25 1.97017 -0.00001 0.00000 -0.00073 -0.00075 1.96942 A26 1.93425 -0.00003 0.00000 -0.00085 -0.00085 1.93340 A27 1.85660 -0.00002 0.00000 0.00139 0.00139 1.85799 A28 1.94889 0.00004 0.00000 0.00079 0.00079 1.94969 A29 1.90612 0.00003 0.00000 0.00032 0.00033 1.90645 A30 1.84062 -0.00001 0.00000 -0.00087 -0.00087 1.83975 A31 1.89932 -0.00002 0.00000 0.00013 0.00013 1.89945 A32 1.87092 0.00001 0.00000 -0.00507 -0.00509 1.86583 A33 1.59344 -0.00001 0.00000 -0.00480 -0.00479 1.58864 A34 1.73201 -0.00004 0.00000 0.00053 0.00053 1.73254 A35 2.20405 -0.00001 0.00000 0.00242 0.00239 2.20644 A36 1.87151 0.00002 0.00000 0.00113 0.00112 1.87263 A37 2.07960 0.00001 0.00000 0.00171 0.00169 2.08129 A38 1.86255 0.00003 0.00000 0.00514 0.00513 1.86768 A39 1.58503 0.00003 0.00000 0.00540 0.00541 1.59044 A40 1.73540 -0.00007 0.00000 -0.00246 -0.00245 1.73294 A41 2.20735 -0.00003 0.00000 -0.00187 -0.00190 2.20545 A42 1.87317 0.00003 0.00000 -0.00087 -0.00088 1.87229 A43 2.08228 0.00001 0.00000 -0.00185 -0.00186 2.08042 A44 1.88616 -0.00002 0.00000 -0.00032 -0.00032 1.88584 A45 2.12114 0.00002 0.00000 -0.00096 -0.00096 2.12018 A46 2.27568 0.00000 0.00000 0.00130 0.00130 2.27698 A47 1.88592 -0.00001 0.00000 -0.00004 -0.00004 1.88587 A48 2.11941 0.00002 0.00000 0.00122 0.00122 2.12063 A49 2.27767 -0.00001 0.00000 -0.00118 -0.00118 2.27649 D1 -0.61699 -0.00001 0.00000 -0.00516 -0.00515 -0.62214 D2 2.96762 -0.00001 0.00000 0.00350 0.00351 2.97112 D3 1.17836 -0.00004 0.00000 0.00443 0.00443 1.18279 D4 2.77530 0.00001 0.00000 -0.00352 -0.00352 2.77178 D5 0.07672 0.00001 0.00000 0.00514 0.00514 0.08186 D6 -1.71253 -0.00002 0.00000 0.00607 0.00606 -1.70647 D7 -0.00228 0.00000 0.00000 0.00258 0.00258 0.00030 D8 -2.89170 0.00002 0.00000 0.00114 0.00113 -2.89057 D9 2.88991 -0.00002 0.00000 0.00102 0.00102 2.89093 D10 0.00049 0.00000 0.00000 -0.00042 -0.00042 0.00007 D11 2.77928 0.00002 0.00000 0.01176 0.01175 2.79103 D12 -1.51226 -0.00001 0.00000 0.01171 0.01170 -1.50055 D13 0.57911 0.00001 0.00000 0.01089 0.01089 0.59000 D14 -0.79043 0.00003 0.00000 0.00362 0.00362 -0.78681 D15 1.20122 0.00000 0.00000 0.00357 0.00357 1.20480 D16 -2.99060 0.00002 0.00000 0.00275 0.00276 -2.98784 D17 1.02558 -0.00001 0.00000 0.00399 0.00399 1.02957 D18 3.01723 -0.00004 0.00000 0.00394 0.00394 3.02117 D19 -1.17459 -0.00002 0.00000 0.00312 0.00313 -1.17146 D20 -1.01027 0.00000 0.00000 -0.00497 -0.00499 -1.01526 D21 1.23564 -0.00002 0.00000 -0.00350 -0.00350 1.23214 D22 -2.95477 -0.00001 0.00000 -0.00459 -0.00460 -2.95937 D23 1.09807 0.00003 0.00000 -0.00557 -0.00558 1.09249 D24 -2.93921 0.00001 0.00000 -0.00411 -0.00409 -2.94330 D25 -0.84644 0.00002 0.00000 -0.00519 -0.00519 -0.85162 D26 -3.12031 -0.00001 0.00000 -0.00536 -0.00538 -3.12569 D27 -0.87440 -0.00003 0.00000 -0.00390 -0.00389 -0.87829 D28 1.21837 -0.00002 0.00000 -0.00498 -0.00498 1.21339 D29 0.62498 -0.00001 0.00000 -0.00427 -0.00428 0.62070 D30 -2.77017 -0.00002 0.00000 -0.00278 -0.00279 -2.77295 D31 -2.97498 0.00003 0.00000 0.00655 0.00654 -2.96844 D32 -0.08694 0.00001 0.00000 0.00804 0.00803 -0.07891 D33 -1.18628 0.00007 0.00000 0.00524 0.00524 -1.18104 D34 1.70176 0.00005 0.00000 0.00673 0.00673 1.70849 D35 -0.59647 0.00002 0.00000 0.01013 0.01014 -0.58633 D36 -2.79735 0.00000 0.00000 0.01033 0.01033 -2.78702 D37 1.49367 0.00004 0.00000 0.01101 0.01101 1.50468 D38 2.98767 -0.00002 0.00000 0.00005 0.00004 2.98771 D39 0.78678 -0.00004 0.00000 0.00025 0.00024 0.78702 D40 -1.20538 0.00000 0.00000 0.00093 0.00092 -1.20446 D41 1.16874 0.00003 0.00000 0.00355 0.00354 1.17228 D42 -1.03215 0.00001 0.00000 0.00374 0.00374 -1.02841 D43 -3.02432 0.00005 0.00000 0.00443 0.00442 -3.01990 D44 1.02074 -0.00003 0.00000 -0.00549 -0.00547 1.01527 D45 -1.22727 -0.00002 0.00000 -0.00471 -0.00471 -1.23198 D46 2.96459 -0.00003 0.00000 -0.00555 -0.00554 2.95905 D47 -1.08642 -0.00007 0.00000 -0.00619 -0.00618 -1.09259 D48 2.94876 -0.00005 0.00000 -0.00540 -0.00541 2.94334 D49 0.85743 -0.00006 0.00000 -0.00625 -0.00625 0.85119 D50 3.13121 -0.00002 0.00000 -0.00586 -0.00586 3.12535 D51 0.88319 -0.00001 0.00000 -0.00508 -0.00509 0.87810 D52 -1.20813 -0.00001 0.00000 -0.00593 -0.00593 -1.21406 D53 0.01057 -0.00002 0.00000 -0.01283 -0.01283 -0.00226 D54 2.20358 -0.00004 0.00000 -0.01392 -0.01392 2.18966 D55 -2.05081 -0.00002 0.00000 -0.01432 -0.01432 -2.06513 D56 -2.18052 -0.00001 0.00000 -0.01425 -0.01425 -2.19477 D57 0.01250 -0.00003 0.00000 -0.01534 -0.01534 -0.00285 D58 2.04129 0.00000 0.00000 -0.01575 -0.01574 2.02555 D59 2.07454 -0.00003 0.00000 -0.01466 -0.01466 2.05988 D60 -2.01563 -0.00005 0.00000 -0.01575 -0.01576 -2.03138 D61 0.01317 -0.00003 0.00000 -0.01616 -0.01616 -0.00299 D62 -0.12388 -0.00001 0.00000 0.00165 0.00165 -0.12223 D63 3.03772 -0.00001 0.00000 0.00071 0.00071 3.03843 D64 0.12121 0.00001 0.00000 0.00160 0.00160 0.12281 D65 -3.03925 0.00001 0.00000 0.00136 0.00136 -3.03789 D66 -0.00538 0.00002 0.00000 0.00526 0.00526 -0.00012 D67 -1.81903 -0.00002 0.00000 -0.00534 -0.00533 -1.82437 D68 1.84182 -0.00003 0.00000 0.00426 0.00426 1.84607 D69 1.82490 0.00002 0.00000 -0.00422 -0.00423 1.82067 D70 0.01125 -0.00002 0.00000 -0.01482 -0.01482 -0.00357 D71 -2.61108 -0.00003 0.00000 -0.00522 -0.00523 -2.61632 D72 -1.85154 0.00006 0.00000 0.00629 0.00629 -1.84525 D73 2.61799 0.00002 0.00000 -0.00432 -0.00431 2.61369 D74 -0.00434 0.00001 0.00000 0.00528 0.00528 0.00094 D75 -1.86514 0.00000 0.00000 0.00048 0.00049 -1.86465 D76 1.25407 0.00000 0.00000 0.00150 0.00151 1.25558 D77 0.07824 0.00000 0.00000 -0.00449 -0.00450 0.07375 D78 -3.08573 0.00000 0.00000 -0.00348 -0.00348 -3.08921 D79 2.73001 0.00003 0.00000 0.00540 0.00540 2.73540 D80 -0.43397 0.00003 0.00000 0.00641 0.00641 -0.42756 D81 1.86522 0.00000 0.00000 -0.00010 -0.00011 1.86511 D82 -1.25520 0.00000 0.00000 0.00013 0.00012 -1.25508 D83 -0.07089 -0.00001 0.00000 -0.00446 -0.00446 -0.07535 D84 3.09188 -0.00001 0.00000 -0.00423 -0.00423 3.08765 D85 -2.73717 -0.00001 0.00000 0.00436 0.00436 -2.73281 D86 0.42560 -0.00001 0.00000 0.00459 0.00459 0.43019 Item Value Threshold Converged? Maximum Force 0.000161 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.020832 0.000060 NO RMS Displacement 0.005621 0.000040 NO Predicted change in Energy=-6.330878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862844 1.181706 0.612338 2 6 0 0.455064 0.974660 0.216389 3 6 0 -0.526974 3.526289 0.208038 4 6 0 -1.366614 2.491465 0.608148 5 1 0 -1.406860 0.397488 1.133948 6 1 0 -2.296980 2.711840 1.126592 7 6 0 1.038655 1.825896 -0.892159 8 1 0 2.131499 1.812298 -0.857744 9 1 0 0.770108 1.333268 -1.835882 10 6 0 0.480297 3.280545 -0.895778 11 1 0 1.283174 4.022055 -0.860351 12 1 0 -0.044732 3.464027 -1.842421 13 1 0 -0.840054 4.557934 0.350166 14 1 0 0.913272 -0.000638 0.362508 15 8 0 3.054685 3.438622 1.213155 16 6 0 0.868825 3.350038 2.017929 17 6 0 1.369584 2.044420 2.019602 18 1 0 0.103882 3.744293 2.670668 19 1 0 1.065388 1.242676 2.676426 20 6 0 1.960616 4.239205 1.564269 21 8 0 1.998224 5.435884 1.456463 22 6 0 2.777059 2.113060 1.568092 23 8 0 3.605728 1.248398 1.464782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391591 0.000000 3 C 2.402777 2.734096 0.000000 4 C 1.403306 2.402640 1.391382 0.000000 5 H 1.087672 2.154485 3.379484 2.159358 0.000000 6 H 2.159285 3.379350 2.154063 1.087626 2.479636 7 C 2.508822 1.514616 2.559876 2.911910 3.482242 8 H 3.394831 2.160054 3.337834 3.853167 4.299827 9 H 2.946741 2.107052 3.266400 3.446778 3.799311 10 C 2.912656 2.560206 1.514396 2.509088 3.999146 11 H 3.852504 3.336428 2.159600 3.394196 4.934674 12 H 3.450238 3.268860 2.107324 2.949329 4.485291 13 H 3.386468 3.812489 1.087432 2.148049 4.271404 14 H 2.148242 1.087434 3.812793 3.386561 2.477224 15 O 4.560886 3.717886 3.721053 4.561910 5.400015 16 C 3.110631 3.009844 2.292385 2.778816 3.831151 17 C 2.776401 2.287424 3.012414 3.111082 3.347449 18 H 3.426095 3.717214 2.551481 2.825938 3.980572 19 H 2.825289 2.548747 3.720679 3.428102 3.034073 20 C 4.269238 3.839364 2.921596 3.878044 5.126779 21 O 5.195794 4.880742 3.403196 4.550975 6.089668 22 C 3.876826 2.917999 3.842343 4.270212 4.542780 23 O 4.549642 3.400014 4.883382 5.196462 5.095051 6 7 8 9 10 6 H 0.000000 7 C 3.998338 0.000000 8 H 4.935402 1.093471 0.000000 9 H 4.481488 1.097913 1.743448 0.000000 10 C 3.482337 1.558133 2.209901 2.181667 0.000000 11 H 4.299082 2.209958 2.367000 2.905938 1.093482 12 H 3.801769 2.181787 2.904097 2.281258 1.097932 13 H 2.476597 3.540755 4.222285 4.215435 2.219781 14 H 4.271660 2.219491 2.501965 2.575407 3.540751 15 O 5.401483 3.331308 2.790309 4.352980 3.331675 16 C 3.350238 3.289447 3.496925 4.350743 2.940318 17 C 3.832311 2.938642 2.985550 3.966089 3.289114 18 H 3.035501 4.153045 4.504834 5.154211 3.616115 19 H 3.983208 3.616029 3.735160 4.522867 4.154020 20 C 4.544395 3.564844 3.432961 4.628478 3.026913 21 O 5.096862 4.412347 4.301591 5.401783 3.533076 22 C 5.128287 3.026111 2.528218 4.027775 3.564939 23 O 6.090812 3.532498 2.808106 4.352278 4.412502 11 12 13 14 15 11 H 0.000000 12 H 1.743328 0.000000 13 H 2.502121 2.576162 0.000000 14 H 4.220696 4.217036 4.884146 0.000000 15 O 2.788920 4.352422 4.143260 4.139778 0.000000 16 C 2.984592 3.968613 2.675951 3.737570 2.330986 17 C 3.494658 4.350953 3.739955 2.671412 2.331034 18 H 3.733092 4.524225 2.633962 4.472944 3.305302 19 H 4.503462 5.156234 4.475838 2.631195 3.304639 20 C 2.526829 4.028382 3.069102 4.529617 1.400429 21 O 2.806748 4.352531 3.170254 5.650631 2.272524 22 C 3.431223 4.628090 4.532577 3.065103 1.400061 23 O 4.300427 5.401153 5.653350 3.166136 2.272453 16 17 18 19 20 16 C 0.000000 17 C 1.398356 0.000000 18 H 1.080113 2.217083 0.000000 19 H 2.216580 1.080161 2.680040 0.000000 20 C 1.479335 2.318129 2.217323 3.319263 0.000000 21 O 2.437527 3.494901 2.815015 4.465588 1.202114 22 C 2.318151 1.479715 3.320011 2.217158 2.277517 23 O 3.494781 2.437583 4.466159 2.814505 3.414851 21 22 23 21 O 0.000000 22 C 3.414703 0.000000 23 O 4.485440 1.202083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332425 -0.703102 -0.700795 2 6 0 1.407825 -1.367339 0.099475 3 6 0 1.412375 1.366753 0.100793 4 6 0 2.334453 0.700202 -0.700098 5 1 0 2.869757 -1.241697 -1.478111 6 1 0 2.873282 1.237936 -1.476909 7 6 0 1.033026 -0.779165 1.443959 8 1 0 0.078310 -1.183071 1.791889 9 1 0 1.781786 -1.141168 2.160705 10 6 0 1.033903 0.778967 1.444170 11 1 0 0.078671 1.183928 1.789486 12 1 0 1.780902 1.140088 2.163225 13 1 0 1.287183 2.441827 -0.004337 14 1 0 1.280987 -2.442315 -0.004691 15 8 0 -2.035347 0.000984 0.407588 16 6 0 -0.413356 0.699012 -1.114055 17 6 0 -0.413215 -0.699344 -1.112921 18 1 0 -0.125768 1.339633 -1.934750 19 1 0 -0.128209 -1.340405 -1.934237 20 6 0 -1.485341 1.139412 -0.194638 21 8 0 -1.875837 2.243570 0.076335 22 6 0 -1.486367 -1.138104 -0.193470 23 8 0 -1.877722 -2.241869 0.077729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959722 0.8579241 0.6607517 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2237878612 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001613 0.000187 0.001947 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679334982 A.U. after 12 cycles NFock= 12 Conv=0.92D-09 -V/T= 2.0092 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 -0.000029037 -0.000005246 -0.000028194 2 6 0.000004702 0.000015760 0.000022728 3 6 0.000051616 -0.000037716 0.000092571 4 6 -0.000057550 -0.000028494 0.000022279 5 1 0.000007090 -0.000008918 0.000009690 6 1 -0.000033040 0.000009785 0.000035142 7 6 -0.000009990 -0.000013743 -0.000026979 8 1 -0.000012204 0.000004420 0.000020421 9 1 0.000016749 -0.000000264 -0.000008520 10 6 0.000045908 0.000048310 -0.000008887 11 1 -0.000006798 -0.000009810 -0.000008917 12 1 -0.000004701 -0.000000332 0.000000000 13 1 0.000006969 0.000028248 -0.000074029 14 1 0.000018568 -0.000017985 -0.000021494 15 8 -0.000017735 -0.000008577 -0.000029611 16 6 0.000085452 -0.000096245 -0.000087742 17 6 -0.000034528 0.000126150 0.000034657 18 1 -0.000009210 -0.000028897 0.000018021 19 1 -0.000037996 -0.000011396 -0.000014704 20 6 0.000053485 -0.000149440 0.000038248 21 8 0.000001011 0.000039014 -0.000008145 22 6 -0.000086466 0.000187484 0.000043518 23 8 0.000047705 -0.000042107 -0.000020054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187484 RMS 0.000048250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158698 RMS 0.000023307 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02529 0.00155 0.00297 0.00471 0.00996 Eigenvalues --- 0.01306 0.01355 0.01465 0.01687 0.02254 Eigenvalues --- 0.02658 0.02706 0.02966 0.03200 0.03407 Eigenvalues --- 0.03736 0.03849 0.04043 0.04248 0.04352 Eigenvalues --- 0.04554 0.04598 0.04907 0.05031 0.06182 Eigenvalues --- 0.06598 0.06912 0.07062 0.07882 0.09021 Eigenvalues --- 0.09950 0.10875 0.11439 0.11544 0.12027 Eigenvalues --- 0.12445 0.14476 0.17869 0.18081 0.20202 Eigenvalues --- 0.20826 0.22810 0.24138 0.25082 0.25847 Eigenvalues --- 0.26980 0.27304 0.28436 0.28913 0.29019 Eigenvalues --- 0.29075 0.29339 0.29467 0.29530 0.29695 Eigenvalues --- 0.29799 0.29940 0.30216 0.37495 0.38556 Eigenvalues --- 0.43064 0.75148 0.76169 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D30 D73 1 0.56901 0.56727 -0.15342 -0.13453 0.13366 D29 D1 D4 D80 D35 1 -0.12508 0.12504 0.12470 0.12467 0.12060 RFO step: Lambda0=7.276503740D-10 Lambda=-9.23605306D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085580 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 0.00003 0.00000 -0.00010 -0.00010 2.62963 R2 2.65186 0.00001 0.00000 0.00008 0.00008 2.65195 R3 2.05540 0.00001 0.00000 0.00003 0.00003 2.05543 R4 2.86221 0.00001 0.00000 -0.00011 -0.00011 2.86210 R5 2.05495 0.00002 0.00000 0.00007 0.00007 2.05502 R6 4.32260 0.00001 0.00000 0.00444 0.00444 4.32705 R7 2.62933 0.00007 0.00000 0.00029 0.00029 2.62962 R8 2.86179 0.00002 0.00000 0.00030 0.00030 2.86210 R9 2.05495 0.00002 0.00000 0.00007 0.00007 2.05502 R10 4.33198 -0.00001 0.00000 -0.00475 -0.00475 4.32723 R11 2.05532 0.00005 0.00000 0.00012 0.00012 2.05544 R12 2.06636 -0.00001 0.00000 -0.00003 -0.00003 2.06633 R13 2.07475 0.00000 0.00000 0.00003 0.00003 2.07478 R14 2.94444 -0.00001 0.00000 -0.00011 -0.00011 2.94434 R15 2.06638 -0.00001 0.00000 -0.00005 -0.00005 2.06634 R16 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 R17 2.64643 -0.00009 0.00000 -0.00058 -0.00059 2.64584 R18 2.64573 -0.00008 0.00000 0.00007 0.00007 2.64580 R19 2.64251 -0.00016 0.00000 -0.00039 -0.00039 2.64212 R20 2.04112 0.00001 0.00000 0.00006 0.00006 2.04117 R21 2.79554 -0.00002 0.00000 0.00029 0.00029 2.79583 R22 2.04121 0.00001 0.00000 -0.00003 -0.00003 2.04118 R23 2.79626 -0.00001 0.00000 -0.00039 -0.00039 2.79587 R24 2.27167 0.00004 0.00000 0.00006 0.00006 2.27172 R25 2.27161 0.00006 0.00000 0.00012 0.00012 2.27173 A1 2.06917 0.00000 0.00000 0.00014 0.00014 2.06931 A2 2.09770 -0.00001 0.00000 -0.00021 -0.00021 2.09749 A3 2.08843 0.00001 0.00000 0.00006 0.00006 2.08849 A4 2.08235 0.00002 0.00000 0.00062 0.00062 2.08297 A5 2.08778 0.00000 0.00000 0.00012 0.00012 2.08790 A6 1.65565 0.00000 0.00000 -0.00076 -0.00076 1.65489 A7 2.02645 -0.00002 0.00000 -0.00015 -0.00015 2.02630 A8 1.73157 -0.00002 0.00000 -0.00112 -0.00112 1.73045 A9 1.71636 0.00002 0.00000 0.00056 0.00056 1.71692 A10 2.08322 0.00003 0.00000 -0.00025 -0.00025 2.08297 A11 2.08778 0.00000 0.00000 0.00015 0.00015 2.08793 A12 1.65411 0.00000 0.00000 0.00075 0.00075 1.65486 A13 2.02718 -0.00004 0.00000 -0.00090 -0.00090 2.02628 A14 1.72947 -0.00001 0.00000 0.00101 0.00101 1.73048 A15 1.71636 0.00002 0.00000 0.00054 0.00055 1.71691 A16 2.06961 -0.00004 0.00000 -0.00034 -0.00034 2.06927 A17 2.08837 0.00002 0.00000 0.00012 0.00012 2.08849 A18 2.09738 0.00002 0.00000 0.00014 0.00014 2.09751 A19 1.93377 -0.00001 0.00000 -0.00029 -0.00029 1.93348 A20 1.85740 0.00001 0.00000 0.00037 0.00037 1.85777 A21 1.96960 0.00000 0.00000 -0.00014 -0.00014 1.96946 A22 1.83997 0.00000 0.00000 -0.00013 -0.00013 1.83984 A23 1.94962 -0.00001 0.00000 0.00001 0.00001 1.94963 A24 1.90630 0.00001 0.00000 0.00021 0.00021 1.90652 A25 1.96942 -0.00001 0.00000 0.00004 0.00004 1.96946 A26 1.93340 0.00001 0.00000 0.00007 0.00007 1.93347 A27 1.85799 0.00001 0.00000 -0.00023 -0.00023 1.85776 A28 1.94969 0.00000 0.00000 -0.00007 -0.00007 1.94962 A29 1.90645 0.00000 0.00000 0.00007 0.00007 1.90651 A30 1.83975 0.00000 0.00000 0.00011 0.00011 1.83986 A31 1.89945 -0.00007 0.00000 -0.00020 -0.00020 1.89925 A32 1.86583 0.00001 0.00000 0.00091 0.00091 1.86674 A33 1.58864 -0.00001 0.00000 0.00061 0.00061 1.58925 A34 1.73254 0.00000 0.00000 0.00040 0.00040 1.73295 A35 2.20644 -0.00001 0.00000 -0.00065 -0.00065 2.20579 A36 1.87263 0.00000 0.00000 -0.00019 -0.00019 1.87244 A37 2.08129 0.00001 0.00000 -0.00017 -0.00018 2.08111 A38 1.86768 0.00002 0.00000 -0.00087 -0.00087 1.86681 A39 1.59044 -0.00002 0.00000 -0.00103 -0.00103 1.58940 A40 1.73294 0.00000 0.00000 0.00008 0.00008 1.73303 A41 2.20545 0.00001 0.00000 0.00031 0.00031 2.20576 A42 1.87229 -0.00003 0.00000 0.00007 0.00007 1.87236 A43 2.08042 0.00002 0.00000 0.00065 0.00065 2.08107 A44 1.88584 0.00004 0.00000 0.00011 0.00011 1.88595 A45 2.12018 -0.00002 0.00000 0.00018 0.00018 2.12036 A46 2.27698 -0.00002 0.00000 -0.00030 -0.00030 2.27668 A47 1.88587 0.00005 0.00000 0.00012 0.00012 1.88599 A48 2.12063 -0.00004 0.00000 -0.00028 -0.00028 2.12035 A49 2.27649 -0.00002 0.00000 0.00016 0.00016 2.27665 D1 -0.62214 0.00000 0.00000 0.00076 0.00076 -0.62138 D2 2.97112 0.00000 0.00000 -0.00065 -0.00065 2.97047 D3 1.18279 -0.00002 0.00000 -0.00087 -0.00087 1.18192 D4 2.77178 0.00001 0.00000 0.00082 0.00082 2.77260 D5 0.08186 0.00001 0.00000 -0.00059 -0.00059 0.08127 D6 -1.70647 -0.00001 0.00000 -0.00082 -0.00082 -1.70729 D7 0.00030 0.00001 0.00000 -0.00027 -0.00027 0.00003 D8 -2.89057 0.00001 0.00000 0.00008 0.00008 -2.89049 D9 2.89093 -0.00001 0.00000 -0.00037 -0.00037 2.89056 D10 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D11 2.79103 -0.00001 0.00000 -0.00224 -0.00224 2.78879 D12 -1.50055 -0.00001 0.00000 -0.00233 -0.00233 -1.50288 D13 0.59000 0.00001 0.00000 -0.00191 -0.00191 0.58809 D14 -0.78681 0.00000 0.00000 -0.00082 -0.00082 -0.78763 D15 1.20480 0.00000 0.00000 -0.00091 -0.00091 1.20388 D16 -2.98784 0.00001 0.00000 -0.00049 -0.00049 -2.98833 D17 1.02957 0.00000 0.00000 -0.00083 -0.00083 1.02874 D18 3.02117 0.00000 0.00000 -0.00092 -0.00092 3.02025 D19 -1.17146 0.00001 0.00000 -0.00050 -0.00050 -1.17196 D20 -1.01526 -0.00002 0.00000 -0.00008 -0.00008 -1.01534 D21 1.23214 -0.00002 0.00000 -0.00040 -0.00040 1.23174 D22 -2.95937 0.00000 0.00000 0.00006 0.00006 -2.95931 D23 1.09249 0.00000 0.00000 0.00015 0.00016 1.09264 D24 -2.94330 0.00000 0.00000 -0.00017 -0.00017 -2.94346 D25 -0.85162 0.00002 0.00000 0.00030 0.00030 -0.85133 D26 -3.12569 -0.00002 0.00000 -0.00014 -0.00014 -3.12583 D27 -0.87829 -0.00001 0.00000 -0.00046 -0.00046 -0.87875 D28 1.21339 0.00000 0.00000 0.00000 0.00000 1.21339 D29 0.62070 0.00000 0.00000 0.00069 0.00069 0.62139 D30 -2.77295 0.00000 0.00000 0.00033 0.00033 -2.77262 D31 -2.96844 -0.00002 0.00000 -0.00201 -0.00201 -2.97045 D32 -0.07891 -0.00003 0.00000 -0.00237 -0.00237 -0.08128 D33 -1.18104 0.00001 0.00000 -0.00089 -0.00089 -1.18193 D34 1.70849 0.00000 0.00000 -0.00125 -0.00125 1.70725 D35 -0.58633 0.00000 0.00000 -0.00189 -0.00189 -0.58822 D36 -2.78702 0.00000 0.00000 -0.00189 -0.00189 -2.78891 D37 1.50468 0.00000 0.00000 -0.00193 -0.00193 1.50275 D38 2.98771 0.00001 0.00000 0.00047 0.00047 2.98818 D39 0.78702 0.00001 0.00000 0.00046 0.00046 0.78749 D40 -1.20446 0.00001 0.00000 0.00042 0.00042 -1.20404 D41 1.17228 0.00000 0.00000 -0.00046 -0.00046 1.17182 D42 -1.02841 0.00000 0.00000 -0.00046 -0.00046 -1.02887 D43 -3.01990 0.00000 0.00000 -0.00050 -0.00050 -3.02040 D44 1.01527 0.00001 0.00000 0.00013 0.00013 1.01540 D45 -1.23198 0.00002 0.00000 0.00034 0.00034 -1.23164 D46 2.95905 0.00001 0.00000 0.00035 0.00035 2.95940 D47 -1.09259 -0.00002 0.00000 0.00001 0.00001 -1.09258 D48 2.94334 -0.00001 0.00000 0.00022 0.00022 2.94357 D49 0.85119 -0.00002 0.00000 0.00023 0.00023 0.85142 D50 3.12535 0.00002 0.00000 0.00055 0.00055 3.12590 D51 0.87810 0.00003 0.00000 0.00076 0.00076 0.87886 D52 -1.21406 0.00002 0.00000 0.00077 0.00077 -1.21328 D53 -0.00226 0.00000 0.00000 0.00234 0.00234 0.00008 D54 2.18966 0.00000 0.00000 0.00242 0.00242 2.19208 D55 -2.06513 0.00000 0.00000 0.00255 0.00255 -2.06258 D56 -2.19477 0.00001 0.00000 0.00284 0.00284 -2.19193 D57 -0.00285 0.00001 0.00000 0.00291 0.00291 0.00007 D58 2.02555 0.00001 0.00000 0.00305 0.00305 2.02860 D59 2.05988 0.00001 0.00000 0.00286 0.00286 2.06274 D60 -2.03138 0.00001 0.00000 0.00293 0.00293 -2.02845 D61 -0.00299 0.00001 0.00000 0.00307 0.00307 0.00008 D62 -0.12223 -0.00002 0.00000 -0.00088 -0.00088 -0.12311 D63 3.03843 -0.00001 0.00000 -0.00064 -0.00064 3.03779 D64 0.12281 0.00002 0.00000 0.00034 0.00034 0.12315 D65 -3.03789 0.00000 0.00000 0.00012 0.00012 -3.03777 D66 -0.00012 0.00001 0.00000 0.00010 0.00010 -0.00002 D67 -1.82437 0.00001 0.00000 0.00206 0.00206 -1.82231 D68 1.84607 0.00001 0.00000 -0.00013 -0.00013 1.84595 D69 1.82067 0.00000 0.00000 0.00136 0.00136 1.82203 D70 -0.00357 0.00001 0.00000 0.00331 0.00331 -0.00026 D71 -2.61632 0.00000 0.00000 0.00113 0.00113 -2.61519 D72 -1.84525 0.00000 0.00000 -0.00065 -0.00065 -1.84590 D73 2.61369 0.00000 0.00000 0.00131 0.00131 2.61500 D74 0.00094 0.00000 0.00000 -0.00088 -0.00088 0.00007 D75 -1.86465 0.00000 0.00000 0.00003 0.00003 -1.86462 D76 1.25558 -0.00001 0.00000 -0.00023 -0.00023 1.25535 D77 0.07375 0.00002 0.00000 0.00112 0.00112 0.07487 D78 -3.08921 0.00000 0.00000 0.00086 0.00086 -3.08835 D79 2.73540 0.00000 0.00000 -0.00088 -0.00088 2.73452 D80 -0.42756 -0.00001 0.00000 -0.00114 -0.00114 -0.42870 D81 1.86511 0.00000 0.00000 -0.00052 -0.00052 1.86459 D82 -1.25508 0.00002 0.00000 -0.00027 -0.00027 -1.25535 D83 -0.07535 -0.00001 0.00000 0.00036 0.00036 -0.07498 D84 3.08765 0.00000 0.00000 0.00061 0.00061 3.08826 D85 -2.73281 -0.00001 0.00000 -0.00154 -0.00154 -2.73435 D86 0.43019 0.00000 0.00000 -0.00129 -0.00129 0.42890 Item Value Threshold Converged? Maximum Force 0.000159 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.003476 0.000060 NO RMS Displacement 0.000856 0.000040 NO Predicted change in Energy=-4.614401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863296 1.181522 0.611907 2 6 0 0.454213 0.973894 0.215124 3 6 0 -0.525889 3.526107 0.209352 4 6 0 -1.366393 2.491588 0.608964 5 1 0 -1.407352 0.397168 1.133303 6 1 0 -2.296364 2.712222 1.128140 7 6 0 1.038871 1.825701 -0.892342 8 1 0 2.131651 1.812276 -0.856312 9 1 0 0.771947 1.333556 -1.836793 10 6 0 0.480262 3.280193 -0.895670 11 1 0 1.283075 4.021792 -0.861433 12 1 0 -0.046101 3.463342 -1.841632 13 1 0 -0.838735 4.557991 0.350533 14 1 0 0.912179 -0.001621 0.360826 15 8 0 3.054515 3.439036 1.212932 16 6 0 0.868500 3.350167 2.017178 17 6 0 1.369710 2.044943 2.020059 18 1 0 0.103964 3.744356 2.670483 19 1 0 1.064674 1.242960 2.676172 20 6 0 1.960618 4.239378 1.563896 21 8 0 1.997982 5.436105 1.456210 22 6 0 2.777002 2.113625 1.568662 23 8 0 3.605968 1.249129 1.465619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391538 0.000000 3 C 2.402701 2.733939 0.000000 4 C 1.403349 2.402730 1.391534 0.000000 5 H 1.087686 2.154319 3.379485 2.159446 0.000000 6 H 2.159449 3.379505 2.154336 1.087690 2.479888 7 C 2.509178 1.514557 2.559996 2.912494 3.482521 8 H 3.394588 2.159782 3.336971 3.852896 4.299493 9 H 2.948435 2.107290 3.267776 3.448951 3.801004 10 C 2.912449 2.559992 1.514557 2.509174 3.998956 11 H 3.852892 3.337015 2.159777 3.394594 4.935105 12 H 3.448821 3.267707 2.107290 2.948371 4.483822 13 H 3.386660 3.812585 1.087470 2.148309 4.271827 14 H 2.148298 1.087471 3.812591 3.386674 2.477091 15 O 4.561452 3.719424 3.719415 4.561454 5.400699 16 C 3.110776 3.010931 2.289871 2.777584 3.831571 17 C 2.777536 2.289776 3.010947 3.110779 3.348667 18 H 3.426579 3.718457 2.549807 2.825109 3.981289 19 H 2.825249 2.549866 3.718582 3.426735 3.034257 20 C 4.269807 3.840810 2.919977 3.877586 5.127495 21 O 5.196271 4.882094 3.401863 4.550497 6.090275 22 C 3.877623 2.920000 3.840822 4.269848 4.543630 23 O 4.550573 3.401919 4.882118 5.196339 5.096042 6 7 8 9 10 6 H 0.000000 7 C 3.999007 0.000000 8 H 4.935106 1.093456 0.000000 9 H 4.483980 1.097926 1.743362 0.000000 10 C 3.482534 1.558077 2.209846 2.181786 0.000000 11 H 4.299507 2.209842 2.366868 2.905028 1.093458 12 H 3.800975 2.181784 2.905078 2.281493 1.097928 13 H 2.477139 3.540558 4.221210 4.216120 2.219356 14 H 4.271822 2.219367 2.501752 2.575246 3.540571 15 O 5.400681 3.331343 2.789228 4.352468 3.331398 16 C 3.348690 3.289123 3.495369 4.350762 2.939440 17 C 3.831563 2.939321 2.984661 3.967203 3.289139 18 H 3.034089 4.153193 4.503635 5.154968 3.615867 19 H 3.981420 3.615875 3.733766 4.523356 4.153302 20 C 4.543565 3.564907 3.431833 4.628328 3.026707 21 O 5.095937 4.412551 4.300902 5.401660 3.533096 22 C 5.127515 3.026638 2.527407 4.028135 3.564944 23 O 6.090325 3.533045 2.807509 4.352554 4.412590 11 12 13 14 15 11 H 0.000000 12 H 1.743377 0.000000 13 H 2.501689 2.575289 0.000000 14 H 4.221295 4.216052 4.884247 0.000000 15 O 2.789372 4.352559 4.141641 4.141716 0.000000 16 C 2.984854 3.967331 2.674171 3.738970 2.330960 17 C 3.495488 4.350751 3.738978 2.674101 2.330991 18 H 3.733860 4.523347 2.633031 4.474379 3.305061 19 H 4.503805 5.155043 4.474483 2.633071 3.305041 20 C 2.527574 4.028247 3.067595 4.531299 1.400119 21 O 2.807640 4.352681 3.168685 5.652230 2.272385 22 C 3.431950 4.628363 4.531259 3.067686 1.400096 23 O 4.301007 5.401690 5.652200 3.168823 2.272365 16 17 18 19 20 16 C 0.000000 17 C 1.398152 0.000000 18 H 1.080142 2.216566 0.000000 19 H 2.216547 1.080143 2.679548 0.000000 20 C 1.479487 2.317930 2.217374 3.319397 0.000000 21 O 2.437530 3.494657 2.814921 4.465629 1.202143 22 C 2.317883 1.479509 3.319401 2.217365 2.277131 23 O 3.494612 2.437535 4.465634 2.814899 3.414443 21 22 23 21 O 0.000000 22 C 3.414438 0.000000 23 O 4.485139 1.202147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333519 -0.701687 -0.700574 2 6 0 1.410152 -1.366994 0.100136 3 6 0 1.410201 1.366945 0.100187 4 6 0 2.333541 0.701662 -0.700567 5 1 0 2.871360 -1.239959 -1.477781 6 1 0 2.871363 1.239928 -1.477797 7 6 0 1.033437 -0.779084 1.444133 8 1 0 0.078352 -1.183438 1.790483 9 1 0 1.781102 -1.140858 2.162157 10 6 0 1.033526 0.778993 1.444178 11 1 0 0.078508 1.183430 1.790616 12 1 0 1.781295 1.140635 2.162163 13 1 0 1.284428 2.442099 -0.003808 14 1 0 1.284409 -2.442149 -0.003907 15 8 0 -2.035235 0.000043 0.407763 16 6 0 -0.413200 0.699058 -1.113340 17 6 0 -0.413179 -0.699094 -1.113309 18 1 0 -0.126520 1.339757 -1.934331 19 1 0 -0.126686 -1.339791 -1.934369 20 6 0 -1.485918 1.138603 -0.194124 21 8 0 -1.876944 2.242617 0.076797 22 6 0 -1.485987 -1.138529 -0.194110 23 8 0 -1.877090 -2.242522 0.076804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960741 0.8578576 0.6607516 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2299087999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000010 -0.000264 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335432 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -V/T= 2.0092 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 -0.000004806 -0.000000750 0.000002668 2 6 0.000001721 0.000004522 -0.000000470 3 6 -0.000000404 0.000001105 -0.000005668 4 6 0.000002904 -0.000003642 0.000003284 5 1 -0.000001058 0.000000002 0.000000220 6 1 0.000001178 -0.000000433 -0.000002530 7 6 0.000001312 -0.000006090 0.000000712 8 1 0.000001703 -0.000000595 0.000001026 9 1 -0.000001606 0.000000285 -0.000000395 10 6 -0.000001185 0.000003811 0.000004681 11 1 0.000000844 0.000001329 0.000000660 12 1 -0.000000230 0.000000221 0.000000638 13 1 -0.000001866 -0.000001465 0.000001109 14 1 -0.000001135 0.000001219 -0.000000299 15 8 0.000001900 0.000006112 0.000001134 16 6 -0.000020129 0.000024660 -0.000004823 17 6 0.000019662 -0.000016417 0.000003606 18 1 0.000001784 0.000000297 0.000001690 19 1 -0.000003193 -0.000002448 -0.000003312 20 6 -0.000000771 0.000006798 -0.000001388 21 8 0.000000213 -0.000001466 -0.000000067 22 6 0.000006349 -0.000020481 -0.000003610 23 8 -0.000003188 0.000003429 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024660 RMS 0.000006085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024200 RMS 0.000002721 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02518 0.00136 0.00284 0.00550 0.00997 Eigenvalues --- 0.01318 0.01354 0.01471 0.01715 0.02171 Eigenvalues --- 0.02640 0.02677 0.02999 0.03191 0.03384 Eigenvalues --- 0.03720 0.03844 0.04040 0.04258 0.04357 Eigenvalues --- 0.04542 0.04599 0.04917 0.05008 0.06149 Eigenvalues --- 0.06610 0.06915 0.07063 0.07885 0.08951 Eigenvalues --- 0.09921 0.10878 0.11343 0.11519 0.12028 Eigenvalues --- 0.12399 0.14444 0.17871 0.18082 0.20201 Eigenvalues --- 0.20837 0.22836 0.24139 0.25089 0.25818 Eigenvalues --- 0.26991 0.27343 0.28437 0.28915 0.29019 Eigenvalues --- 0.29099 0.29344 0.29496 0.29532 0.29707 Eigenvalues --- 0.29805 0.29946 0.30494 0.37555 0.38654 Eigenvalues --- 0.43132 0.75150 0.76173 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D35 1 0.57230 0.55326 0.15215 -0.14184 0.13192 D30 D29 D1 D37 D86 1 -0.12957 -0.12945 0.12812 0.12660 -0.12594 RFO step: Lambda0=7.294963314D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 0.00000 0.00000 -0.00001 -0.00001 2.62962 R2 2.65195 0.00000 0.00000 0.00000 0.00000 2.65194 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86210 0.00000 0.00000 -0.00001 -0.00001 2.86209 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32705 0.00000 0.00000 0.00014 0.00014 4.32719 R7 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R8 2.86210 0.00000 0.00000 -0.00001 -0.00001 2.86209 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32723 0.00000 0.00000 -0.00002 -0.00002 4.32721 R11 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R12 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94434 0.00000 0.00000 0.00002 0.00002 2.94436 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.64584 0.00001 0.00000 0.00000 0.00000 2.64584 R18 2.64580 0.00001 0.00000 0.00004 0.00004 2.64584 R19 2.64212 0.00002 0.00000 0.00005 0.00005 2.64217 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R22 2.04118 0.00000 0.00000 0.00000 0.00000 2.04117 R23 2.79587 0.00000 0.00000 -0.00002 -0.00002 2.79585 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 2.06931 0.00000 0.00000 -0.00002 -0.00002 2.06929 A2 2.09749 0.00000 0.00000 0.00002 0.00002 2.09750 A3 2.08849 0.00000 0.00000 0.00001 0.00001 2.08849 A4 2.08297 0.00000 0.00000 0.00002 0.00002 2.08299 A5 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08790 A6 1.65489 0.00000 0.00000 0.00000 0.00000 1.65488 A7 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A8 1.73045 0.00000 0.00000 -0.00002 -0.00002 1.73043 A9 1.71692 0.00000 0.00000 -0.00001 -0.00001 1.71692 A10 2.08297 0.00000 0.00000 0.00003 0.00003 2.08299 A11 2.08793 0.00000 0.00000 -0.00003 -0.00003 2.08790 A12 1.65486 0.00000 0.00000 0.00002 0.00002 1.65488 A13 2.02628 0.00000 0.00000 0.00001 0.00001 2.02630 A14 1.73048 0.00000 0.00000 -0.00006 -0.00006 1.73042 A15 1.71691 0.00000 0.00000 0.00001 0.00001 1.71692 A16 2.06927 0.00000 0.00000 0.00002 0.00002 2.06929 A17 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A18 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09750 A19 1.93348 0.00000 0.00000 -0.00001 -0.00001 1.93348 A20 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A21 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A22 1.83984 0.00000 0.00000 0.00002 0.00002 1.83985 A23 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A24 1.90652 0.00000 0.00000 -0.00001 -0.00001 1.90650 A25 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A26 1.93347 0.00000 0.00000 0.00000 0.00000 1.93348 A27 1.85776 0.00000 0.00000 0.00000 0.00000 1.85777 A28 1.94962 0.00000 0.00000 0.00001 0.00001 1.94963 A29 1.90651 0.00000 0.00000 -0.00001 -0.00001 1.90650 A30 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 A31 1.89925 0.00001 0.00000 0.00002 0.00002 1.89927 A32 1.86674 0.00000 0.00000 0.00002 0.00002 1.86677 A33 1.58925 0.00000 0.00000 0.00004 0.00004 1.58929 A34 1.73295 0.00000 0.00000 0.00006 0.00006 1.73301 A35 2.20579 0.00000 0.00000 -0.00002 -0.00002 2.20577 A36 1.87244 0.00000 0.00000 -0.00004 -0.00004 1.87240 A37 2.08111 0.00000 0.00000 -0.00001 -0.00001 2.08111 A38 1.86681 0.00000 0.00000 -0.00004 -0.00004 1.86677 A39 1.58940 0.00000 0.00000 -0.00012 -0.00012 1.58929 A40 1.73303 0.00000 0.00000 -0.00002 -0.00002 1.73301 A41 2.20576 0.00000 0.00000 0.00002 0.00002 2.20577 A42 1.87236 0.00000 0.00000 0.00004 0.00004 1.87240 A43 2.08107 0.00000 0.00000 0.00004 0.00004 2.08111 A44 1.88595 0.00000 0.00000 0.00001 0.00001 1.88596 A45 2.12036 0.00000 0.00000 0.00000 0.00000 2.12035 A46 2.27668 0.00000 0.00000 -0.00001 -0.00001 2.27667 A47 1.88599 -0.00001 0.00000 -0.00003 -0.00003 1.88596 A48 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 A49 2.27665 0.00000 0.00000 0.00002 0.00002 2.27667 D1 -0.62138 0.00000 0.00000 0.00004 0.00004 -0.62135 D2 2.97047 0.00000 0.00000 0.00000 0.00000 2.97048 D3 1.18192 0.00000 0.00000 0.00001 0.00001 1.18193 D4 2.77260 0.00000 0.00000 0.00001 0.00001 2.77261 D5 0.08127 0.00000 0.00000 -0.00002 -0.00002 0.08125 D6 -1.70729 0.00000 0.00000 -0.00001 -0.00001 -1.70730 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.89049 0.00000 0.00000 -0.00008 -0.00008 -2.89057 D9 2.89056 0.00000 0.00000 0.00000 0.00000 2.89056 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 2.78879 0.00000 0.00000 0.00004 0.00004 2.78883 D12 -1.50288 0.00000 0.00000 0.00005 0.00005 -1.50283 D13 0.58809 0.00000 0.00000 0.00003 0.00003 0.58812 D14 -0.78763 0.00000 0.00000 0.00007 0.00007 -0.78756 D15 1.20388 0.00000 0.00000 0.00008 0.00008 1.20397 D16 -2.98833 0.00000 0.00000 0.00006 0.00006 -2.98826 D17 1.02874 0.00000 0.00000 0.00005 0.00005 1.02879 D18 3.02025 0.00000 0.00000 0.00006 0.00006 3.02031 D19 -1.17196 0.00000 0.00000 0.00005 0.00005 -1.17192 D20 -1.01534 0.00000 0.00000 -0.00002 -0.00002 -1.01536 D21 1.23174 0.00000 0.00000 -0.00006 -0.00006 1.23168 D22 -2.95931 0.00000 0.00000 -0.00004 -0.00004 -2.95935 D23 1.09264 0.00000 0.00000 0.00000 0.00000 1.09264 D24 -2.94346 0.00000 0.00000 -0.00004 -0.00004 -2.94351 D25 -0.85133 0.00000 0.00000 -0.00003 -0.00003 -0.85135 D26 -3.12583 0.00000 0.00000 -0.00001 -0.00001 -3.12584 D27 -0.87875 0.00000 0.00000 -0.00005 -0.00005 -0.87880 D28 1.21339 0.00000 0.00000 -0.00004 -0.00004 1.21336 D29 0.62139 0.00000 0.00000 -0.00005 -0.00005 0.62134 D30 -2.77262 0.00000 0.00000 0.00001 0.00001 -2.77261 D31 -2.97045 0.00000 0.00000 -0.00002 -0.00002 -2.97047 D32 -0.08128 0.00000 0.00000 0.00004 0.00004 -0.08124 D33 -1.18193 0.00000 0.00000 0.00000 0.00000 -1.18193 D34 1.70725 0.00000 0.00000 0.00006 0.00006 1.70731 D35 -0.58822 0.00000 0.00000 0.00012 0.00012 -0.58810 D36 -2.78891 0.00000 0.00000 0.00010 0.00010 -2.78880 D37 1.50275 0.00000 0.00000 0.00011 0.00011 1.50286 D38 2.98818 0.00000 0.00000 0.00010 0.00010 2.98828 D39 0.78749 0.00000 0.00000 0.00008 0.00008 0.78757 D40 -1.20404 0.00000 0.00000 0.00009 0.00009 -1.20395 D41 1.17182 0.00000 0.00000 0.00011 0.00011 1.17193 D42 -1.02887 0.00000 0.00000 0.00010 0.00010 -1.02877 D43 -3.02040 0.00000 0.00000 0.00010 0.00010 -3.02030 D44 1.01540 0.00000 0.00000 -0.00003 -0.00003 1.01537 D45 -1.23164 0.00000 0.00000 -0.00003 -0.00003 -1.23167 D46 2.95940 0.00000 0.00000 -0.00004 -0.00004 2.95936 D47 -1.09258 0.00000 0.00000 -0.00005 -0.00005 -1.09263 D48 2.94357 0.00000 0.00000 -0.00005 -0.00005 2.94352 D49 0.85142 0.00000 0.00000 -0.00006 -0.00006 0.85136 D50 3.12590 0.00000 0.00000 -0.00005 -0.00005 3.12585 D51 0.87886 0.00000 0.00000 -0.00005 -0.00005 0.87881 D52 -1.21328 0.00000 0.00000 -0.00006 -0.00006 -1.21335 D53 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D54 2.19208 0.00000 0.00000 -0.00009 -0.00009 2.19199 D55 -2.06258 0.00000 0.00000 -0.00009 -0.00009 -2.06267 D56 -2.19193 0.00000 0.00000 -0.00009 -0.00009 -2.19202 D57 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D58 2.02860 0.00000 0.00000 -0.00009 -0.00009 2.02851 D59 2.06274 0.00000 0.00000 -0.00011 -0.00011 2.06263 D60 -2.02845 0.00000 0.00000 -0.00010 -0.00010 -2.02854 D61 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D62 -0.12311 0.00000 0.00000 0.00003 0.00003 -0.12307 D63 3.03779 0.00000 0.00000 0.00003 0.00003 3.03781 D64 0.12315 0.00000 0.00000 -0.00008 -0.00008 0.12307 D65 -3.03777 0.00000 0.00000 -0.00005 -0.00005 -3.03782 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 -1.82231 0.00000 0.00000 0.00020 0.00020 -1.82211 D68 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84594 D69 1.82203 0.00000 0.00000 0.00007 0.00007 1.82210 D70 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D71 -2.61519 0.00000 0.00000 0.00005 0.00005 -2.61514 D72 -1.84590 0.00000 0.00000 -0.00005 -0.00005 -1.84595 D73 2.61500 0.00000 0.00000 0.00014 0.00014 2.61513 D74 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D75 -1.86462 0.00000 0.00000 -0.00001 -0.00001 -1.86463 D76 1.25535 0.00000 0.00000 -0.00001 -0.00001 1.25534 D77 0.07487 0.00000 0.00000 0.00003 0.00003 0.07490 D78 -3.08835 0.00000 0.00000 0.00003 0.00003 -3.08832 D79 2.73452 0.00000 0.00000 -0.00009 -0.00009 2.73444 D80 -0.42870 0.00000 0.00000 -0.00008 -0.00008 -0.42878 D81 1.86459 0.00000 0.00000 0.00005 0.00005 1.86464 D82 -1.25535 0.00000 0.00000 0.00002 0.00002 -1.25533 D83 -0.07498 0.00000 0.00000 0.00010 0.00010 -0.07489 D84 3.08826 0.00000 0.00000 0.00007 0.00007 3.08833 D85 -2.73435 0.00000 0.00000 -0.00009 -0.00009 -2.73443 D86 0.42890 0.00000 0.00000 -0.00012 -0.00012 0.42879 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000241 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-3.486372D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863300 1.181486 0.611925 2 6 0 0.454199 0.973876 0.215112 3 6 0 -0.525922 3.526084 0.209344 4 6 0 -1.366402 2.491548 0.608963 5 1 0 -1.407350 0.397132 1.133328 6 1 0 -2.296396 2.712178 1.128093 7 6 0 1.038853 1.825688 -0.892345 8 1 0 2.131635 1.812222 -0.856339 9 1 0 0.771872 1.333581 -1.836800 10 6 0 0.480285 3.280208 -0.895625 11 1 0 1.283112 4.021789 -0.861306 12 1 0 -0.046013 3.463416 -1.841611 13 1 0 -0.838829 4.557950 0.350517 14 1 0 0.912180 -0.001630 0.360819 15 8 0 3.054555 3.439053 1.212963 16 6 0 0.868492 3.350218 2.017141 17 6 0 1.369744 2.044982 2.020084 18 1 0 0.103989 3.744418 2.670478 19 1 0 1.064625 1.242967 2.676118 20 6 0 1.960650 4.239407 1.563878 21 8 0 1.998031 5.436132 1.456178 22 6 0 2.777020 2.113615 1.568664 23 8 0 3.605972 1.249113 1.465600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391534 0.000000 3 C 2.402714 2.733942 0.000000 4 C 1.403347 2.402714 1.391534 0.000000 5 H 1.087686 2.154326 3.379497 2.159447 0.000000 6 H 2.159447 3.379497 2.154325 1.087686 2.479892 7 C 2.509185 1.514551 2.559997 2.912481 3.482532 8 H 3.394594 2.159774 3.337007 3.852903 4.299497 9 H 2.948419 2.107285 3.267728 3.448893 3.801001 10 C 2.912484 2.559997 1.514551 2.509187 3.998992 11 H 3.852897 3.336997 2.159774 3.394592 4.935108 12 H 3.448913 3.267741 2.107287 2.948435 4.483926 13 H 3.386657 3.812591 1.087469 2.148289 4.271817 14 H 2.148289 1.087469 3.812591 3.386657 2.477095 15 O 4.561518 3.719496 3.719495 4.561517 5.400761 16 C 3.110810 3.010972 2.289858 2.777595 3.831619 17 C 2.777593 2.289850 3.010978 3.110815 3.348730 18 H 3.426647 3.718517 2.549831 2.825168 3.981369 19 H 2.825168 2.549820 3.718527 3.426657 3.034189 20 C 4.269871 3.840867 2.920040 3.877648 5.127561 21 O 5.196344 4.882150 3.401943 4.550577 6.090351 22 C 3.877647 2.920035 3.840866 4.269872 4.543653 23 O 4.550574 3.401932 4.882143 5.196342 5.096045 6 7 8 9 10 6 H 0.000000 7 C 3.998989 0.000000 8 H 4.935114 1.093459 0.000000 9 H 4.483903 1.097927 1.743375 0.000000 10 C 3.482534 1.558088 2.209861 2.181786 0.000000 11 H 4.299496 2.209861 2.366897 2.905068 1.093459 12 H 3.801016 2.181786 2.905056 2.281481 1.097927 13 H 2.477095 3.540572 4.221278 4.216073 2.219359 14 H 4.271817 2.219360 2.501721 2.575268 3.540572 15 O 5.400761 3.331415 2.789332 4.352552 3.331402 16 C 3.348734 3.289122 3.495405 4.350750 2.939356 17 C 3.831628 2.939357 2.984705 3.967253 3.289115 18 H 3.034192 4.153216 4.503684 5.154974 3.615823 19 H 3.981385 3.615820 3.733741 4.523312 4.153210 20 C 4.543653 3.564938 3.431897 4.628351 3.026664 21 O 5.096044 4.412583 4.300966 5.401675 3.533063 22 C 5.127566 3.026663 2.527449 4.028183 3.564919 23 O 6.090354 3.533050 2.807519 4.352597 4.412556 11 12 13 14 15 11 H 0.000000 12 H 1.743374 0.000000 13 H 2.501723 2.575264 0.000000 14 H 4.221266 4.216085 4.884252 0.000000 15 O 2.789298 4.352532 4.141761 4.141765 0.000000 16 C 2.984690 3.967254 2.674173 3.739011 2.330979 17 C 3.495379 4.350748 3.739018 2.674162 2.330980 18 H 3.733733 4.523318 2.633052 4.474436 3.305062 19 H 4.503661 5.154977 4.474447 2.633035 3.305062 20 C 2.527436 4.028177 3.067703 4.531340 1.400120 21 O 2.807526 4.352601 3.168827 5.652268 2.272383 22 C 3.431857 4.628331 4.531338 3.067699 1.400119 23 O 4.300918 5.401645 5.652262 3.168819 2.272383 16 17 18 19 20 16 C 0.000000 17 C 1.398179 0.000000 18 H 1.080142 2.216581 0.000000 19 H 2.216581 1.080142 2.679573 0.000000 20 C 1.479498 2.317930 2.217379 3.319427 0.000000 21 O 2.437534 3.494658 2.814927 4.465662 1.202142 22 C 2.317930 1.479499 3.319429 2.217381 2.277165 23 O 3.494658 2.437535 4.465665 2.814931 3.414470 21 22 23 21 O 0.000000 22 C 3.414469 0.000000 23 O 4.485164 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333563 -0.701659 -0.700565 2 6 0 1.410217 -1.366966 0.100163 3 6 0 1.410209 1.366975 0.100186 4 6 0 2.333560 0.701688 -0.700552 5 1 0 2.871422 -1.239923 -1.477766 6 1 0 2.871417 1.239969 -1.477742 7 6 0 1.033467 -0.779052 1.444142 8 1 0 0.078409 -1.183469 1.790500 9 1 0 1.781170 -1.140746 2.162168 10 6 0 1.033451 0.779036 1.444152 11 1 0 0.078379 1.183428 1.790501 12 1 0 1.781134 1.140735 2.162197 13 1 0 1.284471 2.442131 -0.003832 14 1 0 1.284487 -2.442121 -0.003873 15 8 0 -2.035285 -0.000006 0.407718 16 6 0 -0.413193 0.699092 -1.113316 17 6 0 -0.413189 -0.699086 -1.113320 18 1 0 -0.126564 1.339793 -1.934323 19 1 0 -0.126557 -1.339780 -1.934332 20 6 0 -1.485970 1.138579 -0.194123 21 8 0 -1.877038 2.242576 0.076805 22 6 0 -1.485960 -1.138586 -0.194124 23 8 0 -1.877014 -2.242587 0.076805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960709 0.8578454 0.6607393 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2263600485 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000004 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335435 A.U. after 8 cycles NFock= 8 Conv=0.51D-09 -V/T= 2.0092 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 0.000000080 0.000000347 0.000000086 2 6 -0.000000074 -0.000000237 0.000000175 3 6 0.000000371 0.000000233 0.000000178 4 6 0.000000164 -0.000000482 -0.000000034 5 1 -0.000000062 0.000000055 0.000000048 6 1 0.000000006 0.000000006 0.000000066 7 6 -0.000000114 0.000000118 -0.000000058 8 1 -0.000000066 -0.000000025 -0.000000019 9 1 -0.000000014 -0.000000060 -0.000000027 10 6 -0.000000256 -0.000000175 -0.000000084 11 1 -0.000000109 -0.000000039 -0.000000114 12 1 -0.000000150 0.000000007 0.000000048 13 1 -0.000000077 -0.000000068 0.000000065 14 1 -0.000000073 0.000000031 -0.000000030 15 8 0.000000006 -0.000000104 -0.000000346 16 6 -0.000000351 0.000001188 0.000000194 17 6 0.000000293 -0.000001154 -0.000000426 18 1 0.000000046 0.000000080 -0.000000034 19 1 0.000000285 0.000000070 0.000000032 20 6 0.000000073 0.000000742 0.000000295 21 8 -0.000000072 -0.000000130 -0.000000213 22 6 0.000000088 -0.000000403 0.000000258 23 8 0.000000005 -0.000000001 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001165 RMS 0.000000130 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 25 26 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02511 0.00142 0.00291 0.00530 0.01005 Eigenvalues --- 0.01319 0.01370 0.01477 0.01720 0.01983 Eigenvalues --- 0.02626 0.02655 0.02941 0.03174 0.03375 Eigenvalues --- 0.03719 0.03848 0.04039 0.04248 0.04362 Eigenvalues --- 0.04534 0.04601 0.04919 0.05002 0.06141 Eigenvalues --- 0.06632 0.06919 0.07065 0.07889 0.08902 Eigenvalues --- 0.09899 0.10885 0.11277 0.11517 0.12040 Eigenvalues --- 0.12383 0.14399 0.17877 0.18083 0.20192 Eigenvalues --- 0.20850 0.22863 0.24138 0.25086 0.25798 Eigenvalues --- 0.27001 0.27354 0.28437 0.28913 0.29018 Eigenvalues --- 0.29105 0.29346 0.29500 0.29537 0.29714 Eigenvalues --- 0.29805 0.29948 0.30587 0.37602 0.38732 Eigenvalues --- 0.43174 0.75152 0.76178 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D29 1 0.56467 0.56037 0.15154 -0.14624 -0.13240 D35 D30 D1 D4 D86 1 0.13129 -0.12809 0.12723 0.12544 -0.12541 RFO step: Lambda0=1.991646431D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R2 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32719 0.00000 0.00000 0.00002 0.00002 4.32721 R7 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R8 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32721 0.00000 0.00000 -0.00001 -0.00001 4.32720 R11 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R12 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94436 0.00000 0.00000 0.00000 0.00000 2.94436 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.64584 0.00000 0.00000 0.00000 0.00000 2.64584 R18 2.64584 0.00000 0.00000 0.00000 0.00000 2.64585 R19 2.64217 0.00000 0.00000 0.00000 0.00000 2.64218 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R22 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R23 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A2 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A3 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A4 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A5 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A6 1.65488 0.00000 0.00000 0.00000 0.00000 1.65488 A7 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A8 1.73043 0.00000 0.00000 0.00000 0.00000 1.73042 A9 1.71692 0.00000 0.00000 0.00000 0.00000 1.71692 A10 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A11 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A12 1.65488 0.00000 0.00000 0.00000 0.00000 1.65488 A13 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A14 1.73042 0.00000 0.00000 0.00001 0.00001 1.73043 A15 1.71692 0.00000 0.00000 0.00000 0.00000 1.71692 A16 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A17 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A18 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A19 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A20 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A21 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A22 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A23 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A26 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A27 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A28 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A29 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A30 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A31 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A32 1.86677 0.00000 0.00000 0.00000 0.00000 1.86677 A33 1.58929 0.00000 0.00000 0.00000 0.00000 1.58929 A34 1.73301 0.00000 0.00000 0.00000 0.00000 1.73300 A35 2.20577 0.00000 0.00000 0.00000 0.00000 2.20578 A36 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A37 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A38 1.86677 0.00000 0.00000 0.00000 0.00000 1.86677 A39 1.58929 0.00000 0.00000 0.00000 0.00000 1.58929 A40 1.73301 0.00000 0.00000 0.00000 0.00000 1.73301 A41 2.20577 0.00000 0.00000 0.00000 0.00000 2.20578 A42 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A43 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A44 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A45 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 A46 2.27667 0.00000 0.00000 0.00000 0.00000 2.27667 A47 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A48 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 A49 2.27667 0.00000 0.00000 0.00000 0.00000 2.27667 D1 -0.62135 0.00000 0.00000 0.00000 0.00000 -0.62134 D2 2.97048 0.00000 0.00000 0.00000 0.00000 2.97047 D3 1.18193 0.00000 0.00000 0.00000 0.00000 1.18193 D4 2.77261 0.00000 0.00000 0.00000 0.00000 2.77261 D5 0.08125 0.00000 0.00000 0.00000 0.00000 0.08124 D6 -1.70730 0.00000 0.00000 0.00000 0.00000 -1.70730 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89057 0.00000 0.00000 0.00000 0.00000 -2.89057 D9 2.89056 0.00000 0.00000 0.00000 0.00000 2.89057 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.78883 0.00000 0.00000 -0.00002 -0.00002 2.78881 D12 -1.50283 0.00000 0.00000 -0.00002 -0.00002 -1.50285 D13 0.58812 0.00000 0.00000 -0.00002 -0.00002 0.58811 D14 -0.78756 0.00000 0.00000 -0.00001 -0.00001 -0.78757 D15 1.20397 0.00000 0.00000 -0.00001 -0.00001 1.20396 D16 -2.98826 0.00000 0.00000 -0.00001 -0.00001 -2.98827 D17 1.02879 0.00000 0.00000 -0.00001 -0.00001 1.02878 D18 3.02031 0.00000 0.00000 -0.00001 -0.00001 3.02030 D19 -1.17192 0.00000 0.00000 -0.00001 -0.00001 -1.17193 D20 -1.01536 0.00000 0.00000 0.00000 0.00000 -1.01536 D21 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D22 -2.95935 0.00000 0.00000 0.00000 0.00000 -2.95935 D23 1.09264 0.00000 0.00000 0.00000 0.00000 1.09263 D24 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D25 -0.85135 0.00000 0.00000 0.00000 0.00000 -0.85136 D26 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12584 D27 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D28 1.21336 0.00000 0.00000 0.00000 0.00000 1.21335 D29 0.62134 0.00000 0.00000 0.00000 0.00000 0.62134 D30 -2.77261 0.00000 0.00000 0.00000 0.00000 -2.77261 D31 -2.97047 0.00000 0.00000 0.00000 0.00000 -2.97048 D32 -0.08124 0.00000 0.00000 0.00000 0.00000 -0.08124 D33 -1.18193 0.00000 0.00000 0.00000 0.00000 -1.18193 D34 1.70731 0.00000 0.00000 0.00000 0.00000 1.70730 D35 -0.58810 0.00000 0.00000 -0.00002 -0.00002 -0.58812 D36 -2.78880 0.00000 0.00000 -0.00002 -0.00002 -2.78882 D37 1.50286 0.00000 0.00000 -0.00002 -0.00002 1.50284 D38 2.98828 0.00000 0.00000 -0.00001 -0.00001 2.98827 D39 0.78757 0.00000 0.00000 -0.00001 -0.00001 0.78757 D40 -1.20395 0.00000 0.00000 -0.00001 -0.00001 -1.20396 D41 1.17193 0.00000 0.00000 -0.00001 -0.00001 1.17192 D42 -1.02877 0.00000 0.00000 -0.00001 -0.00001 -1.02878 D43 -3.02030 0.00000 0.00000 -0.00001 -0.00001 -3.02031 D44 1.01537 0.00000 0.00000 0.00000 0.00000 1.01537 D45 -1.23167 0.00000 0.00000 0.00000 0.00000 -1.23168 D46 2.95936 0.00000 0.00000 -0.00001 -0.00001 2.95935 D47 -1.09263 0.00000 0.00000 0.00000 0.00000 -1.09263 D48 2.94352 0.00000 0.00000 0.00000 0.00000 2.94351 D49 0.85136 0.00000 0.00000 0.00000 0.00000 0.85136 D50 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D51 0.87881 0.00000 0.00000 0.00000 0.00000 0.87880 D52 -1.21335 0.00000 0.00000 -0.00001 -0.00001 -1.21335 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D54 2.19199 0.00000 0.00000 0.00002 0.00002 2.19201 D55 -2.06267 0.00000 0.00000 0.00002 0.00002 -2.06264 D56 -2.19202 0.00000 0.00000 0.00002 0.00002 -2.19200 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D58 2.02851 0.00000 0.00000 0.00002 0.00002 2.02853 D59 2.06263 0.00000 0.00000 0.00002 0.00002 2.06266 D60 -2.02854 0.00000 0.00000 0.00002 0.00002 -2.02852 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D62 -0.12307 0.00000 0.00000 0.00000 0.00000 -0.12308 D63 3.03781 0.00000 0.00000 0.00000 0.00000 3.03782 D64 0.12307 0.00000 0.00000 0.00000 0.00000 0.12308 D65 -3.03782 0.00000 0.00000 0.00000 0.00000 -3.03782 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 -1.82211 0.00000 0.00000 0.00000 0.00000 -1.82211 D68 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 D69 1.82210 0.00000 0.00000 0.00000 0.00000 1.82211 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.61514 0.00000 0.00000 0.00000 0.00000 -2.61514 D72 -1.84595 0.00000 0.00000 0.00001 0.00001 -1.84594 D73 2.61513 0.00000 0.00000 0.00001 0.00001 2.61514 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -1.86463 0.00000 0.00000 0.00000 0.00000 -1.86463 D76 1.25534 0.00000 0.00000 -0.00001 -0.00001 1.25533 D77 0.07490 0.00000 0.00000 0.00000 0.00000 0.07489 D78 -3.08832 0.00000 0.00000 -0.00001 -0.00001 -3.08832 D79 2.73444 0.00000 0.00000 0.00000 0.00000 2.73444 D80 -0.42878 0.00000 0.00000 0.00000 0.00000 -0.42878 D81 1.86464 0.00000 0.00000 -0.00001 -0.00001 1.86463 D82 -1.25533 0.00000 0.00000 -0.00001 -0.00001 -1.25534 D83 -0.07489 0.00000 0.00000 -0.00001 -0.00001 -0.07490 D84 3.08833 0.00000 0.00000 -0.00001 -0.00001 3.08832 D85 -2.73443 0.00000 0.00000 -0.00001 -0.00001 -2.73444 D86 0.42879 0.00000 0.00000 -0.00001 -0.00001 0.42878 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.291769D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2899 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5581 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3982 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4795 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4795 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5616 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.178 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3465 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6278 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.8179 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.0985 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1463 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.3722 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3467 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6278 -DE/DX = 0.0 ! ! A12 A(4,3,16) 94.8176 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.0984 -DE/DX = 0.0 ! ! A14 A(10,3,16) 99.1458 -DE/DX = 0.0 ! ! A15 A(13,3,16) 98.3724 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5616 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.178 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7801 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4422 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8417 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4158 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.7057 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2345 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8417 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.78 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4423 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.7058 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2345 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4157 -DE/DX = 0.0 ! ! A31 A(20,15,22) 108.8202 -DE/DX = 0.0 ! ! A32 A(3,16,17) 106.9579 -DE/DX = 0.0 ! ! A33 A(3,16,18) 91.0596 -DE/DX = 0.0 ! ! A34 A(3,16,20) 99.294 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.3816 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.2808 -DE/DX = 0.0 ! ! A37 A(18,16,20) 119.2387 -DE/DX = 0.0 ! ! A38 A(2,17,16) 106.958 -DE/DX = 0.0 ! ! A39 A(2,17,19) 91.0594 -DE/DX = 0.0 ! ! A40 A(2,17,22) 99.294 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.3816 -DE/DX = 0.0 ! ! A42 A(16,17,22) 107.2808 -DE/DX = 0.0 ! ! A43 A(19,17,22) 119.2388 -DE/DX = 0.0 ! ! A44 A(15,20,16) 108.0578 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.4872 -DE/DX = 0.0 ! ! A46 A(16,20,21) 130.4436 -DE/DX = 0.0 ! ! A47 A(15,22,17) 108.0577 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.4873 -DE/DX = 0.0 ! ! A49 A(17,22,23) 130.4436 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.6005 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.1958 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7197 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8587 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.655 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.8211 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6173 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6171 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.788 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.1059 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.697 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.1239 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.9822 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2149 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9451 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.0512 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1459 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -58.1758 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 70.5701 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -169.5582 -DE/DX = 0.0 ! ! D23 D(7,2,17,16) 62.6034 -DE/DX = 0.0 ! ! D24 D(7,2,17,19) -168.6506 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -48.779 -DE/DX = 0.0 ! ! D26 D(14,2,17,16) -179.0975 -DE/DX = 0.0 ! ! D27 D(14,2,17,19) -50.3515 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 69.5201 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.6002 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.859 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1955 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6547 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -67.7194 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) 97.8214 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6956 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.7867 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.1073 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.2157 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.1247 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.9813 -DE/DX = 0.0 ! ! D41 D(16,3,10,7) 67.1467 -DE/DX = 0.0 ! ! D42 D(16,3,10,11) -58.9443 -DE/DX = 0.0 ! ! D43 D(16,3,10,12) -173.0503 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 58.1764 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) -70.5696 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 169.5588 -DE/DX = 0.0 ! ! D47 D(10,3,16,17) -62.6029 -DE/DX = 0.0 ! ! D48 D(10,3,16,18) 168.651 -DE/DX = 0.0 ! ! D49 D(10,3,16,20) 48.7795 -DE/DX = 0.0 ! ! D50 D(13,3,16,17) 179.098 -DE/DX = 0.0 ! ! D51 D(13,3,16,18) 50.352 -DE/DX = 0.0 ! ! D52 D(13,3,16,20) -69.5196 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0009 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.592 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.1821 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.5937 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2251 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1802 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.227 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.001 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -7.0517 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 174.054 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 7.0515 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -174.0542 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0003 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -104.3993 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 105.7643 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 104.3988 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0001 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -149.8366 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -105.7649 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 149.8362 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0002 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -106.8354 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 71.9257 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 4.2913 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -176.9476 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 156.6717 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -24.5672 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 106.8359 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -71.925 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -4.2909 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 176.9482 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -156.6714 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 24.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863300 1.181486 0.611925 2 6 0 0.454199 0.973876 0.215112 3 6 0 -0.525922 3.526084 0.209344 4 6 0 -1.366402 2.491548 0.608963 5 1 0 -1.407350 0.397132 1.133328 6 1 0 -2.296396 2.712178 1.128093 7 6 0 1.038853 1.825688 -0.892345 8 1 0 2.131635 1.812222 -0.856339 9 1 0 0.771872 1.333581 -1.836800 10 6 0 0.480285 3.280208 -0.895625 11 1 0 1.283112 4.021789 -0.861306 12 1 0 -0.046013 3.463416 -1.841611 13 1 0 -0.838829 4.557950 0.350517 14 1 0 0.912180 -0.001630 0.360819 15 8 0 3.054555 3.439053 1.212963 16 6 0 0.868492 3.350218 2.017141 17 6 0 1.369744 2.044982 2.020084 18 1 0 0.103989 3.744418 2.670478 19 1 0 1.064625 1.242967 2.676118 20 6 0 1.960650 4.239407 1.563878 21 8 0 1.998031 5.436132 1.456178 22 6 0 2.777020 2.113615 1.568664 23 8 0 3.605972 1.249113 1.465600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391534 0.000000 3 C 2.402714 2.733942 0.000000 4 C 1.403347 2.402714 1.391534 0.000000 5 H 1.087686 2.154326 3.379497 2.159447 0.000000 6 H 2.159447 3.379497 2.154325 1.087686 2.479892 7 C 2.509185 1.514551 2.559997 2.912481 3.482532 8 H 3.394594 2.159774 3.337007 3.852903 4.299497 9 H 2.948419 2.107285 3.267728 3.448893 3.801001 10 C 2.912484 2.559997 1.514551 2.509187 3.998992 11 H 3.852897 3.336997 2.159774 3.394592 4.935108 12 H 3.448913 3.267741 2.107287 2.948435 4.483926 13 H 3.386657 3.812591 1.087469 2.148289 4.271817 14 H 2.148289 1.087469 3.812591 3.386657 2.477095 15 O 4.561518 3.719496 3.719495 4.561517 5.400761 16 C 3.110810 3.010972 2.289858 2.777595 3.831619 17 C 2.777593 2.289850 3.010978 3.110815 3.348730 18 H 3.426647 3.718517 2.549831 2.825168 3.981369 19 H 2.825168 2.549820 3.718527 3.426657 3.034189 20 C 4.269871 3.840867 2.920040 3.877648 5.127561 21 O 5.196344 4.882150 3.401943 4.550577 6.090351 22 C 3.877647 2.920035 3.840866 4.269872 4.543653 23 O 4.550574 3.401932 4.882143 5.196342 5.096045 6 7 8 9 10 6 H 0.000000 7 C 3.998989 0.000000 8 H 4.935114 1.093459 0.000000 9 H 4.483903 1.097927 1.743375 0.000000 10 C 3.482534 1.558088 2.209861 2.181786 0.000000 11 H 4.299496 2.209861 2.366897 2.905068 1.093459 12 H 3.801016 2.181786 2.905056 2.281481 1.097927 13 H 2.477095 3.540572 4.221278 4.216073 2.219359 14 H 4.271817 2.219360 2.501721 2.575268 3.540572 15 O 5.400761 3.331415 2.789332 4.352552 3.331402 16 C 3.348734 3.289122 3.495405 4.350750 2.939356 17 C 3.831628 2.939357 2.984705 3.967253 3.289115 18 H 3.034192 4.153216 4.503684 5.154974 3.615823 19 H 3.981385 3.615820 3.733741 4.523312 4.153210 20 C 4.543653 3.564938 3.431897 4.628351 3.026664 21 O 5.096044 4.412583 4.300966 5.401675 3.533063 22 C 5.127566 3.026663 2.527449 4.028183 3.564919 23 O 6.090354 3.533050 2.807519 4.352597 4.412556 11 12 13 14 15 11 H 0.000000 12 H 1.743374 0.000000 13 H 2.501723 2.575264 0.000000 14 H 4.221266 4.216085 4.884252 0.000000 15 O 2.789298 4.352532 4.141761 4.141765 0.000000 16 C 2.984690 3.967254 2.674173 3.739011 2.330979 17 C 3.495379 4.350748 3.739018 2.674162 2.330980 18 H 3.733733 4.523318 2.633052 4.474436 3.305062 19 H 4.503661 5.154977 4.474447 2.633035 3.305062 20 C 2.527436 4.028177 3.067703 4.531340 1.400120 21 O 2.807526 4.352601 3.168827 5.652268 2.272383 22 C 3.431857 4.628331 4.531338 3.067699 1.400119 23 O 4.300918 5.401645 5.652262 3.168819 2.272383 16 17 18 19 20 16 C 0.000000 17 C 1.398179 0.000000 18 H 1.080142 2.216581 0.000000 19 H 2.216581 1.080142 2.679573 0.000000 20 C 1.479498 2.317930 2.217379 3.319427 0.000000 21 O 2.437534 3.494658 2.814927 4.465662 1.202142 22 C 2.317930 1.479499 3.319429 2.217381 2.277165 23 O 3.494658 2.437535 4.465665 2.814931 3.414470 21 22 23 21 O 0.000000 22 C 3.414469 0.000000 23 O 4.485164 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333563 -0.701659 -0.700565 2 6 0 1.410217 -1.366966 0.100163 3 6 0 1.410209 1.366975 0.100186 4 6 0 2.333560 0.701688 -0.700552 5 1 0 2.871422 -1.239923 -1.477766 6 1 0 2.871417 1.239969 -1.477742 7 6 0 1.033467 -0.779052 1.444142 8 1 0 0.078409 -1.183469 1.790500 9 1 0 1.781170 -1.140746 2.162168 10 6 0 1.033451 0.779036 1.444152 11 1 0 0.078379 1.183428 1.790501 12 1 0 1.781134 1.140735 2.162197 13 1 0 1.284471 2.442131 -0.003832 14 1 0 1.284487 -2.442121 -0.003873 15 8 0 -2.035285 -0.000006 0.407718 16 6 0 -0.413193 0.699092 -1.113316 17 6 0 -0.413189 -0.699086 -1.113320 18 1 0 -0.126564 1.339793 -1.934323 19 1 0 -0.126557 -1.339780 -1.934332 20 6 0 -1.485970 1.138579 -0.194123 21 8 0 -1.877038 2.242576 0.076805 22 6 0 -1.485960 -1.138586 -0.194124 23 8 0 -1.877014 -2.242587 0.076805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960709 0.8578454 0.6607393 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32737 Alpha occ. eigenvalues -- -10.23048 -10.23045 -10.22485 -10.22430 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20905 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62134 -0.61585 -0.57093 Alpha occ. eigenvalues -- -0.53393 -0.50654 -0.50298 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39231 -0.37149 -0.36853 Alpha occ. eigenvalues -- -0.35454 -0.34494 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07837 -0.05184 0.03434 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15050 0.17166 0.17419 0.18646 Alpha virt. eigenvalues -- 0.19717 0.21325 0.21442 0.22513 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27926 0.32360 0.32747 0.39003 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44885 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49413 0.51148 0.52325 0.53598 0.54194 Alpha virt. eigenvalues -- 0.55996 0.57676 0.58962 0.60041 0.60785 Alpha virt. eigenvalues -- 0.61610 0.63706 0.64182 0.64841 0.67738 Alpha virt. eigenvalues -- 0.69901 0.69973 0.73261 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77492 0.79629 0.80065 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82591 0.83831 0.84020 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86520 0.88674 0.89328 0.91074 0.93351 Alpha virt. eigenvalues -- 0.94482 0.97575 0.98522 0.99975 1.00654 Alpha virt. eigenvalues -- 1.03269 1.07049 1.07701 1.10072 1.10353 Alpha virt. eigenvalues -- 1.13343 1.16484 1.17542 1.21533 1.22906 Alpha virt. eigenvalues -- 1.24034 1.27622 1.33202 1.35509 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39720 1.43776 1.47165 1.47357 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51636 1.60109 1.62373 Alpha virt. eigenvalues -- 1.68574 1.70752 1.71628 1.73497 1.76197 Alpha virt. eigenvalues -- 1.77187 1.78514 1.80425 1.80975 1.83294 Alpha virt. eigenvalues -- 1.84658 1.85173 1.85184 1.87105 1.89820 Alpha virt. eigenvalues -- 1.94874 1.95142 1.95994 1.98230 1.98770 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06716 2.09127 2.09882 Alpha virt. eigenvalues -- 2.14583 2.15960 2.22477 2.22939 2.25716 Alpha virt. eigenvalues -- 2.25854 2.28499 2.29272 2.30859 2.36275 Alpha virt. eigenvalues -- 2.36516 2.40350 2.42293 2.44878 2.50044 Alpha virt. eigenvalues -- 2.52777 2.55809 2.58308 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65735 2.65983 2.67466 2.69522 2.70057 Alpha virt. eigenvalues -- 2.72322 2.81569 2.82333 2.90348 2.91233 Alpha virt. eigenvalues -- 2.99706 3.02480 3.09370 3.14510 3.23545 Alpha virt. eigenvalues -- 4.04713 4.11117 4.12113 4.20147 4.28971 Alpha virt. eigenvalues -- 4.29813 4.37607 4.39951 4.48864 4.55254 Alpha virt. eigenvalues -- 4.58738 4.73831 4.97455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898998 0.538656 -0.039107 0.515017 0.370498 -0.047977 2 C 0.538656 4.979871 -0.022560 -0.039107 -0.048876 0.005577 3 C -0.039107 -0.022560 4.979868 0.538657 0.005577 -0.048876 4 C 0.515017 -0.039107 0.538657 4.898995 -0.047977 0.370498 5 H 0.370498 -0.048876 0.005577 -0.047977 0.585891 -0.006808 6 H -0.047977 0.005577 -0.048876 0.370498 -0.006808 0.585891 7 C -0.031779 0.381320 -0.033581 -0.029356 0.005147 -0.000145 8 H 0.003526 -0.031156 0.001461 0.000809 -0.000168 0.000014 9 H -0.006090 -0.038421 0.001987 0.001708 -0.000045 -0.000004 10 C -0.029356 -0.033580 0.381319 -0.031779 -0.000145 0.005147 11 H 0.000809 0.001460 -0.031156 0.003526 0.000014 -0.000168 12 H 0.001708 0.001987 -0.038420 -0.006090 -0.000004 -0.000045 13 H 0.006563 0.000206 0.364979 -0.039221 -0.000125 -0.006822 14 H -0.039221 0.364979 0.000206 0.006563 -0.006822 -0.000125 15 O -0.000002 -0.001351 -0.001351 -0.000002 0.000000 0.000000 16 C -0.028575 -0.016564 0.099298 -0.010293 -0.000162 0.000793 17 C -0.010293 0.099299 -0.016564 -0.028575 0.000793 -0.000162 18 H -0.000015 0.000916 -0.010209 -0.004735 -0.000002 0.000774 19 H -0.004736 -0.010209 0.000916 -0.000015 0.000774 -0.000002 20 C 0.000412 -0.000146 -0.002004 0.000632 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000620 0.000156 0.000000 -0.000001 22 C 0.000632 -0.002004 -0.000146 0.000412 -0.000021 0.000006 23 O 0.000156 -0.000620 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.031779 0.003526 -0.006090 -0.029356 0.000809 0.001708 2 C 0.381320 -0.031156 -0.038421 -0.033580 0.001460 0.001987 3 C -0.033581 0.001461 0.001987 0.381319 -0.031156 -0.038420 4 C -0.029356 0.000809 0.001708 -0.031779 0.003526 -0.006090 5 H 0.005147 -0.000168 -0.000045 -0.000145 0.000014 -0.000004 6 H -0.000145 0.000014 -0.000004 0.005147 -0.000168 -0.000045 7 C 5.081279 0.360073 0.376802 0.321559 -0.026254 -0.032822 8 H 0.360073 0.544391 -0.035929 -0.026254 -0.008524 0.003824 9 H 0.376802 -0.035929 0.572302 -0.032822 0.003825 -0.012203 10 C 0.321559 -0.026254 -0.032822 5.081281 0.360073 0.376802 11 H -0.026254 -0.008524 0.003825 0.360073 0.544391 -0.035929 12 H -0.032822 0.003824 -0.012203 0.376802 -0.035929 0.572302 13 H 0.004810 -0.000129 -0.000103 -0.045518 -0.000896 -0.000816 14 H -0.045517 -0.000896 -0.000816 0.004810 -0.000129 -0.000103 15 O 0.001223 -0.000012 0.000040 0.001223 -0.000012 0.000040 16 C -0.009501 0.000916 0.000119 -0.004672 -0.008263 0.001871 17 C -0.004672 -0.008263 0.001871 -0.009501 0.000916 0.000119 18 H 0.000096 -0.000022 0.000005 0.000909 0.000149 -0.000035 19 H 0.000909 0.000149 -0.000035 0.000096 -0.000022 0.000005 20 C 0.000600 -0.000194 -0.000059 -0.004091 0.008006 0.000185 21 O 0.000025 -0.000013 -0.000001 -0.003727 0.004267 -0.000022 22 C -0.004091 0.008006 0.000185 0.000600 -0.000194 -0.000059 23 O -0.003727 0.004268 -0.000022 0.000025 -0.000013 -0.000001 13 14 15 16 17 18 1 C 0.006563 -0.039221 -0.000002 -0.028575 -0.010293 -0.000015 2 C 0.000206 0.364979 -0.001351 -0.016564 0.099299 0.000916 3 C 0.364979 0.000206 -0.001351 0.099298 -0.016564 -0.010209 4 C -0.039221 0.006563 -0.000002 -0.010293 -0.028575 -0.004735 5 H -0.000125 -0.006822 0.000000 -0.000162 0.000793 -0.000002 6 H -0.006822 -0.000125 0.000000 0.000793 -0.000162 0.000774 7 C 0.004810 -0.045517 0.001223 -0.009501 -0.004672 0.000096 8 H -0.000129 -0.000896 -0.000012 0.000916 -0.008263 -0.000022 9 H -0.000103 -0.000816 0.000040 0.000119 0.001871 0.000005 10 C -0.045518 0.004810 0.001223 -0.004672 -0.009501 0.000909 11 H -0.000896 -0.000129 -0.000012 -0.008263 0.000916 0.000149 12 H -0.000816 -0.000103 0.000040 0.001871 0.000119 -0.000035 13 H 0.562703 -0.000003 0.000042 -0.011825 0.001324 -0.000685 14 H -0.000003 0.562703 0.000042 0.001324 -0.011826 -0.000033 15 O 0.000042 0.000042 8.376336 -0.098219 -0.098219 0.002657 16 C -0.011825 0.001324 -0.098219 5.385757 0.356649 0.365869 17 C 0.001324 -0.011826 -0.098219 0.356649 5.385758 -0.031293 18 H -0.000685 -0.000033 0.002657 0.365869 -0.031293 0.528258 19 H -0.000033 -0.000685 0.002657 -0.031293 0.365869 -0.002776 20 C -0.000329 -0.000007 0.208957 0.327268 -0.029138 -0.029694 21 O 0.002159 0.000000 -0.063866 -0.074049 0.003830 0.000191 22 C -0.000007 -0.000329 0.208959 -0.029138 0.327267 0.004087 23 O 0.000000 0.002159 -0.063866 0.003830 -0.074049 -0.000034 19 20 21 22 23 1 C -0.004736 0.000412 0.000003 0.000632 0.000156 2 C -0.010209 -0.000146 0.000013 -0.002004 -0.000620 3 C 0.000916 -0.002004 -0.000620 -0.000146 0.000013 4 C -0.000015 0.000632 0.000156 0.000412 0.000003 5 H 0.000774 0.000006 0.000000 -0.000021 -0.000001 6 H -0.000002 -0.000021 -0.000001 0.000006 0.000000 7 C 0.000909 0.000600 0.000025 -0.004091 -0.003727 8 H 0.000149 -0.000194 -0.000013 0.008006 0.004268 9 H -0.000035 -0.000059 -0.000001 0.000185 -0.000022 10 C 0.000096 -0.004091 -0.003727 0.000600 0.000025 11 H -0.000022 0.008006 0.004267 -0.000194 -0.000013 12 H 0.000005 0.000185 -0.000022 -0.000059 -0.000001 13 H -0.000033 -0.000329 0.002159 -0.000007 0.000000 14 H -0.000685 -0.000007 0.000000 -0.000329 0.002159 15 O 0.002657 0.208957 -0.063866 0.208959 -0.063866 16 C -0.031293 0.327268 -0.074049 -0.029138 0.003830 17 C 0.365869 -0.029138 0.003830 0.327267 -0.074049 18 H -0.002776 -0.029694 0.000191 0.004087 -0.000034 19 H 0.528258 0.004087 -0.000034 -0.029693 0.000191 20 C 0.004087 4.324264 0.590915 -0.024430 -0.000006 21 O -0.000034 0.590915 7.998545 -0.000006 -0.000030 22 C -0.029693 -0.024430 -0.000006 4.324263 0.590914 23 O 0.000191 -0.000006 -0.000030 0.590914 7.998546 Mulliken charges: 1 1 C -0.099824 2 C -0.129689 3 C -0.129688 4 C -0.099824 5 H 0.142456 6 H 0.142456 7 C -0.312399 8 H 0.184124 9 H 0.167707 10 C -0.312400 11 H 0.184124 12 H 0.167707 13 H 0.163727 14 H 0.163727 15 O -0.475276 16 C -0.221137 17 C -0.221139 18 H 0.175623 19 H 0.175623 20 C 0.624786 21 O -0.457734 22 C 0.624787 23 O -0.457735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042632 2 C 0.034037 3 C 0.034039 4 C 0.042632 7 C 0.039431 10 C 0.039430 15 O -0.475276 16 C -0.045514 17 C -0.045515 20 C 0.624786 21 O -0.457734 22 C 0.624787 23 O -0.457735 Electronic spatial extent (au): = 1897.6190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3054 Y= 0.0000 Z= -1.6307 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4239 YY= -81.7941 ZZ= -68.4237 XY= 0.0001 XZ= 1.7935 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2100 YY= -4.5802 ZZ= 8.7902 XY= 0.0001 XZ= 1.7935 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6239 YYY= 0.0003 ZZZ= 0.8614 XYY= 26.9313 XXY= -0.0003 XXZ= -10.7930 XZZ= -0.2226 YZZ= 0.0000 YYZ= -4.0752 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5707 YYYY= -844.8648 ZZZZ= -410.7907 XXXY= 0.0008 XXXZ= -8.2934 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -4.1923 ZZZY= 0.0001 XXYY= -374.6499 XXZZ= -253.5661 YYZZ= -189.1546 XXYZ= -0.0001 YYXZ= -0.9540 ZZXY= 0.0000 N-N= 8.142263600485D+02 E-N=-3.055805167044D+03 KE= 6.071045335355D+02 1\1\GINC-CX1-29-9-3\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\06-Feb-20 14\0\\# opt=(calcfc,ts,noeigen,tight) freq b3lyp/6-31g(d) geom=connect ivity scf=conver=9 int=ultrafine\\Title Card Required\\0,1\C,-0.863300 0461,1.1814856211,0.6119247859\C,0.4541994769,0.9738757936,0.215112264 \C,-0.5259224347,3.5260836938,0.209344244\C,-1.3664017612,2.4915477149 ,0.6089633324\H,-1.4073498934,0.3971319967,1.1333275917\H,-2.296395714 5,2.7121776575,1.1280927337\C,1.0388525154,1.8256877753,-0.8923446222\ H,2.1316354725,1.8122219226,-0.8563394416\H,0.7718724267,1.3335808007, -1.83680026\C,0.4802848621,3.2802079992,-0.8956246308\H,1.2831124352,4 .0217890144,-0.8613058833\H,-0.0460129998,3.4634155037,-1.8416107673\H ,-0.8388290096,4.5579502616,0.3505166881\H,0.9121801552,-0.0016302462, 0.3608192614\O,3.0545549514,3.4390526487,1.2129631904\C,0.8684922801,3 .3502184116,2.0171413456\C,1.3697435505,2.0449820317,2.0200836804\H,0. 1039889216,3.7444179044,2.6704779829\H,1.0646254072,1.2429665226,2.676 1184897\C,1.9606503219,4.2394074812,1.5638777189\O,1.9980306923,5.4361 319144,1.4561776188\C,2.7770203217,2.113614548,1.5686636154\O,3.605971 7186,1.2491128285,1.4656000318\\Version=ES64L-G09RevD.01\State=1-A\HF= -612.6793354\RMSD=5.061e-10\RMSF=2.769e-07\Dipole=-2.0311245,-0.780431 7,-0.1839036\Quadrupole=-2.7932762,-3.318843,6.1121192,0.2299643,-2.23 36646,-0.8364084\PG=C01 [X(C10H10O3)]\\@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 7 hours 31 minutes 6.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:19:37 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8633000461,1.1814856211,0.6119247859 C,0,0.4541994769,0.9738757936,0.215112264 C,0,-0.5259224347,3.5260836938,0.209344244 C,0,-1.3664017612,2.4915477149,0.6089633324 H,0,-1.4073498934,0.3971319967,1.1333275917 H,0,-2.2963957145,2.7121776575,1.1280927337 C,0,1.0388525154,1.8256877753,-0.8923446222 H,0,2.1316354725,1.8122219226,-0.8563394416 H,0,0.7718724267,1.3335808007,-1.83680026 C,0,0.4802848621,3.2802079992,-0.8956246308 H,0,1.2831124352,4.0217890144,-0.8613058833 H,0,-0.0460129998,3.4634155037,-1.8416107673 H,0,-0.8388290096,4.5579502616,0.3505166881 H,0,0.9121801552,-0.0016302462,0.3608192614 O,0,3.0545549514,3.4390526487,1.2129631904 C,0,0.8684922801,3.3502184116,2.0171413456 C,0,1.3697435505,2.0449820317,2.0200836804 H,0,0.1039889216,3.7444179044,2.6704779829 H,0,1.0646254072,1.2429665226,2.6761184897 C,0,1.9606503219,4.2394074812,1.5638777189 O,0,1.9980306923,5.4361319144,1.4561776188 C,0,2.7770203217,2.113614548,1.5686636154 O,0,3.6059717186,1.2491128285,1.4656000318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4033 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3915 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2899 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5581 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3982 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4795 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0801 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4795 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5616 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.178 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6618 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.3465 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.6278 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.8179 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.0985 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.1463 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.3722 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.3467 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.6278 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 94.8176 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.0984 calculate D2E/DX2 analytically ! ! A14 A(10,3,16) 99.1458 calculate D2E/DX2 analytically ! ! A15 A(13,3,16) 98.3724 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5616 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6617 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.178 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.7801 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.4422 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8417 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.4158 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.7057 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2345 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8417 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.78 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 106.4423 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.7058 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2345 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.4157 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 108.8202 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 106.9579 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 91.0596 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 99.294 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.3816 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 107.2808 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 119.2387 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 106.958 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 91.0594 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 99.294 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.3816 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 107.2808 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 119.2388 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.0578 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 121.4872 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 130.4436 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.0577 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 121.4873 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 130.4436 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.6005 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 170.1958 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.7197 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 158.8587 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.655 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -97.8211 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.6173 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.6171 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 159.788 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.1059 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.697 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.1239 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 68.9822 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.2149 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 58.9451 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.0512 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -67.1459 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -58.1758 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 70.5701 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -169.5582 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,16) 62.6034 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,19) -168.6506 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -48.779 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,16) -179.0975 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,19) -50.3515 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 69.5201 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.6002 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -158.859 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -170.1955 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -4.6547 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) -67.7194 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) 97.8214 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6956 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -159.7867 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.1073 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 171.2157 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.1247 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -68.9813 calculate D2E/DX2 analytically ! ! D41 D(16,3,10,7) 67.1467 calculate D2E/DX2 analytically ! ! D42 D(16,3,10,11) -58.9443 calculate D2E/DX2 analytically ! ! D43 D(16,3,10,12) -173.0503 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 58.1764 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -70.5696 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 169.5588 calculate D2E/DX2 analytically ! ! D47 D(10,3,16,17) -62.6029 calculate D2E/DX2 analytically ! ! D48 D(10,3,16,18) 168.651 calculate D2E/DX2 analytically ! ! D49 D(10,3,16,20) 48.7795 calculate D2E/DX2 analytically ! ! D50 D(13,3,16,17) 179.098 calculate D2E/DX2 analytically ! ! D51 D(13,3,16,18) 50.352 calculate D2E/DX2 analytically ! ! D52 D(13,3,16,20) -69.5196 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0009 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 125.592 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -118.1821 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -125.5937 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2251 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 118.1802 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.227 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.001 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) -7.0517 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 174.054 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 7.0515 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -174.0542 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -104.3993 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 105.7643 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 104.3988 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -149.8366 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -105.7649 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 149.8362 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) -0.0002 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -106.8354 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 71.9257 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 4.2913 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -176.9476 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 156.6717 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -24.5672 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 106.8359 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -71.925 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) -4.2909 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 176.9482 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -156.6714 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 24.5677 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 -0.863300 1.181486 0.611925 2 6 0 0.454199 0.973876 0.215112 3 6 0 -0.525922 3.526084 0.209344 4 6 0 -1.366402 2.491548 0.608963 5 1 0 -1.407350 0.397132 1.133328 6 1 0 -2.296396 2.712178 1.128093 7 6 0 1.038853 1.825688 -0.892345 8 1 0 2.131635 1.812222 -0.856339 9 1 0 0.771872 1.333581 -1.836800 10 6 0 0.480285 3.280208 -0.895625 11 1 0 1.283112 4.021789 -0.861306 12 1 0 -0.046013 3.463416 -1.841611 13 1 0 -0.838829 4.557950 0.350517 14 1 0 0.912180 -0.001630 0.360819 15 8 0 3.054555 3.439053 1.212963 16 6 0 0.868492 3.350218 2.017141 17 6 0 1.369744 2.044982 2.020084 18 1 0 0.103989 3.744418 2.670478 19 1 0 1.064625 1.242967 2.676118 20 6 0 1.960650 4.239407 1.563878 21 8 0 1.998031 5.436132 1.456178 22 6 0 2.777020 2.113615 1.568664 23 8 0 3.605972 1.249113 1.465600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391534 0.000000 3 C 2.402714 2.733942 0.000000 4 C 1.403347 2.402714 1.391534 0.000000 5 H 1.087686 2.154326 3.379497 2.159447 0.000000 6 H 2.159447 3.379497 2.154325 1.087686 2.479892 7 C 2.509185 1.514551 2.559997 2.912481 3.482532 8 H 3.394594 2.159774 3.337007 3.852903 4.299497 9 H 2.948419 2.107285 3.267728 3.448893 3.801001 10 C 2.912484 2.559997 1.514551 2.509187 3.998992 11 H 3.852897 3.336997 2.159774 3.394592 4.935108 12 H 3.448913 3.267741 2.107287 2.948435 4.483926 13 H 3.386657 3.812591 1.087469 2.148289 4.271817 14 H 2.148289 1.087469 3.812591 3.386657 2.477095 15 O 4.561518 3.719496 3.719495 4.561517 5.400761 16 C 3.110810 3.010972 2.289858 2.777595 3.831619 17 C 2.777593 2.289850 3.010978 3.110815 3.348730 18 H 3.426647 3.718517 2.549831 2.825168 3.981369 19 H 2.825168 2.549820 3.718527 3.426657 3.034189 20 C 4.269871 3.840867 2.920040 3.877648 5.127561 21 O 5.196344 4.882150 3.401943 4.550577 6.090351 22 C 3.877647 2.920035 3.840866 4.269872 4.543653 23 O 4.550574 3.401932 4.882143 5.196342 5.096045 6 7 8 9 10 6 H 0.000000 7 C 3.998989 0.000000 8 H 4.935114 1.093459 0.000000 9 H 4.483903 1.097927 1.743375 0.000000 10 C 3.482534 1.558088 2.209861 2.181786 0.000000 11 H 4.299496 2.209861 2.366897 2.905068 1.093459 12 H 3.801016 2.181786 2.905056 2.281481 1.097927 13 H 2.477095 3.540572 4.221278 4.216073 2.219359 14 H 4.271817 2.219360 2.501721 2.575268 3.540572 15 O 5.400761 3.331415 2.789332 4.352552 3.331402 16 C 3.348734 3.289122 3.495405 4.350750 2.939356 17 C 3.831628 2.939357 2.984705 3.967253 3.289115 18 H 3.034192 4.153216 4.503684 5.154974 3.615823 19 H 3.981385 3.615820 3.733741 4.523312 4.153210 20 C 4.543653 3.564938 3.431897 4.628351 3.026664 21 O 5.096044 4.412583 4.300966 5.401675 3.533063 22 C 5.127566 3.026663 2.527449 4.028183 3.564919 23 O 6.090354 3.533050 2.807519 4.352597 4.412556 11 12 13 14 15 11 H 0.000000 12 H 1.743374 0.000000 13 H 2.501723 2.575264 0.000000 14 H 4.221266 4.216085 4.884252 0.000000 15 O 2.789298 4.352532 4.141761 4.141765 0.000000 16 C 2.984690 3.967254 2.674173 3.739011 2.330979 17 C 3.495379 4.350748 3.739018 2.674162 2.330980 18 H 3.733733 4.523318 2.633052 4.474436 3.305062 19 H 4.503661 5.154977 4.474447 2.633035 3.305062 20 C 2.527436 4.028177 3.067703 4.531340 1.400120 21 O 2.807526 4.352601 3.168827 5.652268 2.272383 22 C 3.431857 4.628331 4.531338 3.067699 1.400119 23 O 4.300918 5.401645 5.652262 3.168819 2.272383 16 17 18 19 20 16 C 0.000000 17 C 1.398179 0.000000 18 H 1.080142 2.216581 0.000000 19 H 2.216581 1.080142 2.679573 0.000000 20 C 1.479498 2.317930 2.217379 3.319427 0.000000 21 O 2.437534 3.494658 2.814927 4.465662 1.202142 22 C 2.317930 1.479499 3.319429 2.217381 2.277165 23 O 3.494658 2.437535 4.465665 2.814931 3.414470 21 22 23 21 O 0.000000 22 C 3.414469 0.000000 23 O 4.485164 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333563 -0.701659 -0.700565 2 6 0 1.410217 -1.366966 0.100163 3 6 0 1.410209 1.366975 0.100186 4 6 0 2.333560 0.701688 -0.700552 5 1 0 2.871422 -1.239923 -1.477766 6 1 0 2.871417 1.239969 -1.477742 7 6 0 1.033467 -0.779052 1.444142 8 1 0 0.078409 -1.183469 1.790500 9 1 0 1.781170 -1.140746 2.162168 10 6 0 1.033451 0.779036 1.444152 11 1 0 0.078379 1.183428 1.790501 12 1 0 1.781134 1.140735 2.162197 13 1 0 1.284471 2.442131 -0.003832 14 1 0 1.284487 -2.442121 -0.003873 15 8 0 -2.035285 -0.000006 0.407718 16 6 0 -0.413193 0.699092 -1.113316 17 6 0 -0.413189 -0.699086 -1.113320 18 1 0 -0.126564 1.339793 -1.934323 19 1 0 -0.126557 -1.339780 -1.934332 20 6 0 -1.485970 1.138579 -0.194123 21 8 0 -1.877038 2.242576 0.076805 22 6 0 -1.485960 -1.138586 -0.194124 23 8 0 -1.877014 -2.242587 0.076805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960709 0.8578454 0.6607393 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2263600485 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335435 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.25D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.18D-04. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.22D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.99D-12 4.26D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.74D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 418 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32737 Alpha occ. eigenvalues -- -10.23048 -10.23045 -10.22485 -10.22430 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20905 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62134 -0.61585 -0.57093 Alpha occ. eigenvalues -- -0.53393 -0.50654 -0.50298 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39231 -0.37149 -0.36853 Alpha occ. eigenvalues -- -0.35454 -0.34494 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07837 -0.05184 0.03434 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15050 0.17166 0.17419 0.18646 Alpha virt. eigenvalues -- 0.19717 0.21325 0.21442 0.22513 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27926 0.32360 0.32747 0.39003 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44885 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49413 0.51148 0.52325 0.53598 0.54194 Alpha virt. eigenvalues -- 0.55996 0.57676 0.58962 0.60041 0.60785 Alpha virt. eigenvalues -- 0.61610 0.63706 0.64182 0.64841 0.67738 Alpha virt. eigenvalues -- 0.69901 0.69973 0.73261 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77492 0.79629 0.80065 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82591 0.83831 0.84020 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86520 0.88674 0.89328 0.91074 0.93351 Alpha virt. eigenvalues -- 0.94482 0.97575 0.98522 0.99975 1.00654 Alpha virt. eigenvalues -- 1.03269 1.07049 1.07701 1.10072 1.10353 Alpha virt. eigenvalues -- 1.13343 1.16484 1.17542 1.21533 1.22906 Alpha virt. eigenvalues -- 1.24034 1.27622 1.33202 1.35509 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39720 1.43776 1.47165 1.47357 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51636 1.60109 1.62373 Alpha virt. eigenvalues -- 1.68574 1.70752 1.71628 1.73497 1.76197 Alpha virt. eigenvalues -- 1.77187 1.78514 1.80425 1.80975 1.83294 Alpha virt. eigenvalues -- 1.84658 1.85173 1.85184 1.87105 1.89820 Alpha virt. eigenvalues -- 1.94874 1.95142 1.95994 1.98230 1.98770 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06716 2.09127 2.09882 Alpha virt. eigenvalues -- 2.14583 2.15960 2.22477 2.22939 2.25716 Alpha virt. eigenvalues -- 2.25854 2.28499 2.29272 2.30859 2.36275 Alpha virt. eigenvalues -- 2.36516 2.40350 2.42293 2.44878 2.50044 Alpha virt. eigenvalues -- 2.52777 2.55809 2.58308 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65735 2.65983 2.67467 2.69522 2.70057 Alpha virt. eigenvalues -- 2.72322 2.81569 2.82333 2.90348 2.91233 Alpha virt. eigenvalues -- 2.99706 3.02480 3.09370 3.14510 3.23545 Alpha virt. eigenvalues -- 4.04713 4.11117 4.12113 4.20147 4.28971 Alpha virt. eigenvalues -- 4.29813 4.37607 4.39951 4.48864 4.55254 Alpha virt. eigenvalues -- 4.58738 4.73831 4.97455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898999 0.538656 -0.039107 0.515017 0.370498 -0.047977 2 C 0.538656 4.979871 -0.022560 -0.039107 -0.048876 0.005577 3 C -0.039107 -0.022560 4.979868 0.538657 0.005577 -0.048876 4 C 0.515017 -0.039107 0.538657 4.898995 -0.047977 0.370498 5 H 0.370498 -0.048876 0.005577 -0.047977 0.585891 -0.006808 6 H -0.047977 0.005577 -0.048876 0.370498 -0.006808 0.585891 7 C -0.031779 0.381320 -0.033581 -0.029356 0.005147 -0.000145 8 H 0.003526 -0.031156 0.001461 0.000809 -0.000168 0.000014 9 H -0.006090 -0.038421 0.001987 0.001708 -0.000045 -0.000004 10 C -0.029356 -0.033580 0.381319 -0.031779 -0.000145 0.005147 11 H 0.000809 0.001460 -0.031156 0.003526 0.000014 -0.000168 12 H 0.001708 0.001987 -0.038420 -0.006090 -0.000004 -0.000045 13 H 0.006563 0.000206 0.364979 -0.039221 -0.000125 -0.006822 14 H -0.039221 0.364979 0.000206 0.006563 -0.006822 -0.000125 15 O -0.000002 -0.001351 -0.001351 -0.000002 0.000000 0.000000 16 C -0.028575 -0.016564 0.099298 -0.010293 -0.000162 0.000793 17 C -0.010293 0.099299 -0.016564 -0.028575 0.000793 -0.000162 18 H -0.000015 0.000916 -0.010209 -0.004735 -0.000002 0.000774 19 H -0.004736 -0.010209 0.000916 -0.000015 0.000774 -0.000002 20 C 0.000412 -0.000146 -0.002004 0.000632 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000620 0.000156 0.000000 -0.000001 22 C 0.000632 -0.002004 -0.000146 0.000412 -0.000021 0.000006 23 O 0.000156 -0.000620 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.031779 0.003526 -0.006090 -0.029356 0.000809 0.001708 2 C 0.381320 -0.031156 -0.038421 -0.033580 0.001460 0.001987 3 C -0.033581 0.001461 0.001987 0.381319 -0.031156 -0.038420 4 C -0.029356 0.000809 0.001708 -0.031779 0.003526 -0.006090 5 H 0.005147 -0.000168 -0.000045 -0.000145 0.000014 -0.000004 6 H -0.000145 0.000014 -0.000004 0.005147 -0.000168 -0.000045 7 C 5.081279 0.360073 0.376802 0.321559 -0.026254 -0.032822 8 H 0.360073 0.544391 -0.035929 -0.026254 -0.008524 0.003824 9 H 0.376802 -0.035929 0.572302 -0.032822 0.003825 -0.012203 10 C 0.321559 -0.026254 -0.032822 5.081281 0.360073 0.376802 11 H -0.026254 -0.008524 0.003825 0.360073 0.544391 -0.035929 12 H -0.032822 0.003824 -0.012203 0.376802 -0.035929 0.572302 13 H 0.004810 -0.000129 -0.000103 -0.045518 -0.000896 -0.000816 14 H -0.045517 -0.000896 -0.000816 0.004810 -0.000129 -0.000103 15 O 0.001223 -0.000012 0.000040 0.001223 -0.000012 0.000040 16 C -0.009501 0.000916 0.000119 -0.004672 -0.008263 0.001871 17 C -0.004672 -0.008263 0.001871 -0.009501 0.000916 0.000119 18 H 0.000096 -0.000022 0.000005 0.000909 0.000149 -0.000035 19 H 0.000909 0.000149 -0.000035 0.000096 -0.000022 0.000005 20 C 0.000600 -0.000194 -0.000059 -0.004091 0.008006 0.000185 21 O 0.000025 -0.000013 -0.000001 -0.003727 0.004267 -0.000022 22 C -0.004091 0.008006 0.000185 0.000600 -0.000194 -0.000059 23 O -0.003727 0.004268 -0.000022 0.000025 -0.000013 -0.000001 13 14 15 16 17 18 1 C 0.006563 -0.039221 -0.000002 -0.028575 -0.010293 -0.000015 2 C 0.000206 0.364979 -0.001351 -0.016564 0.099299 0.000916 3 C 0.364979 0.000206 -0.001351 0.099298 -0.016564 -0.010209 4 C -0.039221 0.006563 -0.000002 -0.010293 -0.028575 -0.004735 5 H -0.000125 -0.006822 0.000000 -0.000162 0.000793 -0.000002 6 H -0.006822 -0.000125 0.000000 0.000793 -0.000162 0.000774 7 C 0.004810 -0.045517 0.001223 -0.009501 -0.004672 0.000096 8 H -0.000129 -0.000896 -0.000012 0.000916 -0.008263 -0.000022 9 H -0.000103 -0.000816 0.000040 0.000119 0.001871 0.000005 10 C -0.045518 0.004810 0.001223 -0.004672 -0.009501 0.000909 11 H -0.000896 -0.000129 -0.000012 -0.008263 0.000916 0.000149 12 H -0.000816 -0.000103 0.000040 0.001871 0.000119 -0.000035 13 H 0.562703 -0.000003 0.000042 -0.011825 0.001324 -0.000685 14 H -0.000003 0.562703 0.000042 0.001324 -0.011826 -0.000033 15 O 0.000042 0.000042 8.376336 -0.098219 -0.098219 0.002657 16 C -0.011825 0.001324 -0.098219 5.385757 0.356649 0.365869 17 C 0.001324 -0.011826 -0.098219 0.356649 5.385758 -0.031293 18 H -0.000685 -0.000033 0.002657 0.365869 -0.031293 0.528258 19 H -0.000033 -0.000685 0.002657 -0.031293 0.365869 -0.002776 20 C -0.000329 -0.000007 0.208957 0.327268 -0.029138 -0.029694 21 O 0.002159 0.000000 -0.063866 -0.074049 0.003830 0.000191 22 C -0.000007 -0.000329 0.208959 -0.029138 0.327267 0.004087 23 O 0.000000 0.002159 -0.063866 0.003830 -0.074049 -0.000034 19 20 21 22 23 1 C -0.004736 0.000412 0.000003 0.000632 0.000156 2 C -0.010209 -0.000146 0.000013 -0.002004 -0.000620 3 C 0.000916 -0.002004 -0.000620 -0.000146 0.000013 4 C -0.000015 0.000632 0.000156 0.000412 0.000003 5 H 0.000774 0.000006 0.000000 -0.000021 -0.000001 6 H -0.000002 -0.000021 -0.000001 0.000006 0.000000 7 C 0.000909 0.000600 0.000025 -0.004091 -0.003727 8 H 0.000149 -0.000194 -0.000013 0.008006 0.004268 9 H -0.000035 -0.000059 -0.000001 0.000185 -0.000022 10 C 0.000096 -0.004091 -0.003727 0.000600 0.000025 11 H -0.000022 0.008006 0.004267 -0.000194 -0.000013 12 H 0.000005 0.000185 -0.000022 -0.000059 -0.000001 13 H -0.000033 -0.000329 0.002159 -0.000007 0.000000 14 H -0.000685 -0.000007 0.000000 -0.000329 0.002159 15 O 0.002657 0.208957 -0.063866 0.208959 -0.063866 16 C -0.031293 0.327268 -0.074049 -0.029138 0.003830 17 C 0.365869 -0.029138 0.003830 0.327267 -0.074049 18 H -0.002776 -0.029694 0.000191 0.004087 -0.000034 19 H 0.528258 0.004087 -0.000034 -0.029693 0.000191 20 C 0.004087 4.324264 0.590915 -0.024430 -0.000006 21 O -0.000034 0.590915 7.998545 -0.000006 -0.000030 22 C -0.029693 -0.024430 -0.000006 4.324263 0.590914 23 O 0.000191 -0.000006 -0.000030 0.590914 7.998546 Mulliken charges: 1 1 C -0.099824 2 C -0.129689 3 C -0.129688 4 C -0.099824 5 H 0.142456 6 H 0.142456 7 C -0.312399 8 H 0.184124 9 H 0.167707 10 C -0.312400 11 H 0.184124 12 H 0.167707 13 H 0.163727 14 H 0.163727 15 O -0.475276 16 C -0.221137 17 C -0.221139 18 H 0.175623 19 H 0.175623 20 C 0.624786 21 O -0.457734 22 C 0.624787 23 O -0.457735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042632 2 C 0.034037 3 C 0.034039 4 C 0.042632 7 C 0.039431 10 C 0.039430 15 O -0.475276 16 C -0.045514 17 C -0.045515 20 C 0.624786 21 O -0.457734 22 C 0.624787 23 O -0.457735 APT charges: 1 1 C -0.068569 2 C 0.073465 3 C 0.073467 4 C -0.068568 5 H 0.031983 6 H 0.031982 7 C 0.047700 8 H 0.012551 9 H -0.011337 10 C 0.047698 11 H 0.012552 12 H -0.011336 13 H 0.003827 14 H 0.003827 15 O -0.751550 16 C -0.129869 17 C -0.129863 18 H 0.019708 19 H 0.019708 20 C 1.096829 21 O -0.700516 22 C 1.096825 23 O -0.700515 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036586 2 C 0.077292 3 C 0.077294 4 C -0.036586 7 C 0.048914 10 C 0.048914 15 O -0.751550 16 C -0.110160 17 C -0.110155 20 C 1.096829 21 O -0.700516 22 C 1.096825 23 O -0.700515 Electronic spatial extent (au): = 1897.6190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3054 Y= 0.0000 Z= -1.6307 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4239 YY= -81.7941 ZZ= -68.4237 XY= 0.0001 XZ= 1.7935 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2100 YY= -4.5802 ZZ= 8.7902 XY= 0.0001 XZ= 1.7935 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6239 YYY= 0.0003 ZZZ= 0.8614 XYY= 26.9313 XXY= -0.0003 XXZ= -10.7930 XZZ= -0.2226 YZZ= 0.0000 YYZ= -4.0752 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5707 YYYY= -844.8648 ZZZZ= -410.7907 XXXY= 0.0008 XXXZ= -8.2934 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -4.1923 ZZZY= 0.0001 XXYY= -374.6499 XXZZ= -253.5661 YYZZ= -189.1546 XXYZ= -0.0001 YYXZ= -0.9540 ZZXY= 0.0000 N-N= 8.142263600485D+02 E-N=-3.055805167344D+03 KE= 6.071045336375D+02 Exact polarizability: 125.210 0.000 122.734 -4.396 0.000 86.852 Approx polarizability: 224.902 0.000 242.491 -7.473 0.000 134.557 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 --- -448.3382 -6.4118 -5.1079 -0.0005 0.0009 0.0010 Low frequencies --- 9.6500 57.0464 109.0755 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1987131 15.9446655 7.6789064 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 -- -448.3381 57.0348 109.0717 Red. masses -- 7.8085 4.5797 5.9940 Frc consts -- 0.9248 0.0088 0.0420 IR Inten -- 5.4459 0.4045 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.11 0.09 0.05 2 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.25 -0.01 0.11 3 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.25 -0.01 -0.11 4 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.11 0.09 -0.05 5 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.20 0.12 0.09 6 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.20 0.12 -0.09 7 6 0.02 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 8 1 -0.03 -0.01 -0.11 -0.17 0.34 0.04 0.08 -0.06 -0.03 9 1 -0.11 0.03 0.17 -0.18 0.14 0.11 0.03 0.12 0.14 10 6 0.02 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 11 1 -0.03 0.01 -0.11 0.17 0.34 -0.04 -0.08 -0.06 0.03 12 1 -0.11 -0.03 0.17 0.18 0.14 -0.11 -0.03 0.12 -0.14 13 1 0.19 0.07 0.10 0.18 0.04 -0.21 -0.38 -0.03 -0.14 14 1 0.19 -0.07 0.10 -0.18 0.04 0.21 0.38 -0.03 0.14 15 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 16 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 17 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 18 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.13 -0.05 19 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.13 0.05 20 6 -0.04 -0.01 -0.02 0.00 -0.05 0.09 0.08 -0.03 0.04 21 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.25 0.01 0.11 22 6 -0.04 0.01 -0.02 0.00 -0.05 -0.09 -0.08 -0.03 -0.04 23 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.25 0.01 -0.11 4 5 6 A A A Frequencies -- 135.4898 162.6031 181.0300 Red. masses -- 8.0306 6.4317 13.9075 Frc consts -- 0.0869 0.1002 0.2685 IR Inten -- 5.7460 0.2062 0.9885 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 2 6 0.15 0.00 0.03 -0.20 0.14 -0.17 -0.06 0.00 0.01 3 6 0.15 0.00 0.03 0.20 0.14 0.17 -0.06 0.00 0.01 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 6 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 7 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 8 1 0.26 0.01 0.10 0.05 0.06 0.06 -0.11 0.01 -0.01 9 1 0.28 0.00 0.01 0.12 0.01 -0.22 -0.12 0.00 0.01 10 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 11 1 0.26 -0.01 0.10 -0.05 0.06 -0.06 -0.11 -0.01 -0.01 12 1 0.28 0.00 0.01 -0.12 0.01 0.22 -0.12 0.00 0.01 13 1 0.17 0.01 0.04 0.17 0.14 0.18 -0.05 0.01 0.01 14 1 0.17 -0.01 0.04 -0.17 0.14 -0.18 -0.05 -0.01 0.01 15 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 16 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.09 17 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.09 18 1 0.05 -0.02 0.17 0.08 -0.22 -0.08 -0.10 -0.01 -0.12 19 1 0.05 0.02 0.17 -0.08 -0.22 0.08 -0.10 0.01 -0.12 20 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 21 8 -0.29 -0.02 -0.18 0.20 -0.05 0.00 -0.18 -0.05 -0.25 22 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 23 8 -0.29 0.02 -0.18 -0.20 -0.05 0.00 -0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 224.6534 238.7946 364.4523 Red. masses -- 1.8653 3.7484 3.1244 Frc consts -- 0.0555 0.1259 0.2445 IR Inten -- 0.0017 2.1651 2.9582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 0.22 0.00 0.07 0.07 0.00 0.13 2 6 -0.02 -0.01 0.01 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.02 -0.01 -0.01 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 0.04 -0.05 0.03 0.22 0.00 0.07 0.07 0.00 0.13 5 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 6 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 7 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 8 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 9 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 10 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 11 1 -0.31 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 12 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 13 1 0.08 -0.01 -0.03 0.11 0.00 -0.11 -0.18 -0.03 -0.08 14 1 -0.08 -0.01 0.03 0.11 0.00 -0.11 -0.18 0.03 -0.08 15 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 16 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 17 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 18 1 -0.02 0.02 -0.01 -0.06 -0.01 0.01 -0.11 0.00 -0.15 19 1 0.02 0.02 0.01 -0.06 0.01 0.01 -0.11 0.00 -0.15 20 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.00 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 22 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 23 8 0.00 0.00 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8302 414.7171 527.6629 Red. masses -- 9.8387 5.9311 3.6442 Frc consts -- 0.9594 0.6010 0.5978 IR Inten -- 7.9835 0.1954 0.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.08 -0.06 0.00 -0.10 0.21 -0.13 0.04 2 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 -0.01 -0.01 -0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 0.14 4 6 0.06 0.00 0.08 0.06 0.00 0.10 -0.21 -0.13 -0.04 5 1 0.18 0.01 0.15 -0.14 0.04 -0.17 0.48 -0.07 0.18 6 1 0.18 -0.01 0.15 0.14 0.04 0.17 -0.48 -0.07 -0.18 7 6 0.04 0.00 -0.03 0.03 0.10 -0.04 0.03 0.12 -0.14 8 1 0.08 0.00 0.08 0.06 0.06 0.00 0.09 0.06 -0.06 9 1 0.12 0.01 -0.11 0.07 0.12 -0.08 0.12 0.08 -0.26 10 6 0.04 0.00 -0.03 -0.03 0.10 0.04 -0.03 0.12 0.14 11 1 0.08 0.00 0.08 -0.06 0.06 0.00 -0.09 0.06 0.06 12 1 0.12 -0.01 -0.11 -0.07 0.12 0.08 -0.12 0.08 0.26 13 1 -0.12 -0.01 -0.10 0.07 0.03 -0.01 0.03 -0.03 -0.07 14 1 -0.12 0.01 -0.10 -0.07 0.03 0.01 -0.03 -0.03 0.07 15 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 16 6 -0.18 -0.03 0.09 0.26 0.02 0.26 -0.02 -0.01 0.01 17 6 -0.18 0.03 0.09 -0.26 0.02 -0.26 0.02 -0.01 -0.01 18 1 -0.24 0.01 0.10 0.22 0.15 0.35 0.03 0.02 0.05 19 1 -0.24 -0.01 0.10 -0.22 0.15 -0.35 -0.03 0.02 -0.05 20 6 -0.07 0.02 0.10 0.13 -0.07 0.11 -0.01 0.01 0.02 21 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 -0.01 0.01 0.00 22 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 0.01 0.01 -0.02 23 8 0.26 -0.23 -0.26 -0.03 -0.05 0.13 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.5187 592.8293 601.6500 Red. masses -- 3.5299 6.2205 4.9051 Frc consts -- 0.6511 1.2881 1.0461 IR Inten -- 0.1840 0.1950 10.1209 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.21 0.15 0.03 -0.18 0.02 0.04 0.07 2 6 -0.13 0.06 0.02 0.01 0.33 0.02 -0.05 0.02 0.00 3 6 0.13 0.06 -0.02 0.01 -0.33 0.02 0.05 0.02 0.00 4 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 -0.02 0.04 -0.07 5 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 0.09 0.00 0.15 6 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 -0.09 0.00 -0.15 7 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 -0.01 -0.02 0.01 8 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 0.03 -0.03 0.10 9 1 0.18 -0.07 -0.09 -0.14 -0.11 0.20 0.07 -0.01 -0.06 10 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 0.01 -0.02 -0.01 11 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 -0.03 -0.03 -0.10 12 1 -0.18 -0.07 0.09 -0.14 0.11 0.20 -0.07 -0.01 0.06 13 1 0.00 0.05 0.08 0.04 -0.32 0.09 -0.04 0.01 0.00 14 1 0.00 0.05 -0.08 0.04 0.32 0.09 0.04 0.01 0.00 15 8 0.00 -0.05 0.00 0.05 0.00 0.02 0.00 0.13 0.00 16 6 0.00 0.06 0.06 -0.05 0.02 -0.04 0.21 -0.12 -0.04 17 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 -0.21 -0.12 0.04 18 1 -0.04 0.16 0.13 -0.07 -0.02 -0.09 0.40 -0.33 -0.13 19 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 -0.40 -0.33 0.13 20 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 0.15 0.11 -0.10 21 8 0.04 0.00 -0.06 0.00 0.09 0.02 -0.14 -0.06 0.12 22 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 -0.15 0.11 0.10 23 8 -0.04 0.00 0.06 0.00 -0.09 0.02 0.14 -0.06 -0.12 16 17 18 A A A Frequencies -- 627.5228 709.0612 732.9112 Red. masses -- 9.6846 7.8927 5.6491 Frc consts -- 2.2469 2.3380 1.7879 IR Inten -- 2.9969 26.6693 4.6371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.05 -0.04 -0.01 -0.04 0.01 -0.03 2 6 0.02 -0.13 0.01 0.03 0.01 0.00 0.00 -0.04 0.01 3 6 0.02 0.13 0.01 -0.03 0.01 0.00 0.00 0.04 0.01 4 6 -0.06 0.00 0.04 -0.05 -0.04 0.01 -0.04 -0.01 -0.03 5 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.24 -0.02 0.19 6 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.24 0.02 0.19 7 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.01 -0.01 8 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 9 1 0.01 0.03 -0.03 -0.06 -0.01 0.06 -0.02 -0.03 0.01 10 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.02 -0.01 -0.01 11 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 12 1 0.01 -0.03 -0.03 0.06 -0.01 -0.06 -0.02 0.03 0.01 13 1 0.13 0.15 0.05 0.16 0.04 0.08 0.24 0.09 0.16 14 1 0.13 -0.15 0.05 -0.16 0.04 -0.08 0.24 -0.09 0.16 15 8 0.21 0.00 -0.11 0.00 -0.11 0.00 0.07 0.00 0.19 16 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.06 17 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.06 18 1 0.25 -0.21 -0.06 -0.01 0.28 -0.27 0.29 0.01 0.15 19 1 0.25 0.21 -0.06 0.01 0.28 0.27 0.29 -0.01 0.15 20 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.28 -0.07 -0.27 21 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 22 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.27 23 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 19 20 21 A A A Frequencies -- 744.1177 765.4060 828.2272 Red. masses -- 1.2104 7.0111 1.3783 Frc consts -- 0.3949 2.4200 0.5570 IR Inten -- 55.2503 5.5356 9.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 0.02 0.00 0.00 2 6 0.00 -0.02 0.00 0.03 0.03 0.01 -0.01 -0.07 -0.03 3 6 0.00 0.02 0.00 -0.03 0.03 -0.01 -0.01 0.07 -0.03 4 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 0.02 0.00 0.00 5 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 -0.01 0.08 -0.08 6 1 0.37 0.07 0.30 0.06 0.02 0.13 -0.01 -0.08 -0.08 7 6 -0.01 0.01 0.02 0.04 -0.01 0.02 0.05 -0.05 0.07 8 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 -0.15 0.19 -0.19 9 1 0.04 0.01 -0.03 -0.06 0.00 0.12 -0.23 -0.27 0.25 10 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.05 0.05 0.07 11 1 0.02 0.01 0.07 0.01 -0.02 0.14 -0.15 -0.19 -0.19 12 1 0.04 -0.01 -0.03 0.06 0.00 -0.12 -0.23 0.27 0.25 13 1 0.37 0.09 0.23 0.15 0.05 0.05 -0.01 0.06 -0.10 14 1 0.37 -0.09 0.23 -0.15 0.05 -0.05 -0.01 -0.06 -0.10 15 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 0.02 0.02 -0.01 17 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 0.02 -0.02 -0.01 18 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 -0.33 -0.08 -0.23 19 1 -0.19 0.01 -0.10 0.30 0.07 0.23 -0.33 0.08 -0.23 20 6 0.03 0.00 0.03 0.36 0.04 0.27 -0.01 0.00 -0.01 21 8 0.00 0.00 -0.01 -0.07 -0.05 -0.08 0.00 0.00 0.00 22 6 0.03 0.00 0.03 -0.36 0.04 -0.27 -0.01 0.00 -0.01 23 8 0.00 0.00 -0.01 0.07 -0.05 0.08 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.4238 839.7035 874.0221 Red. masses -- 1.6025 2.2980 1.4917 Frc consts -- 0.6637 0.9547 0.6714 IR Inten -- 0.5942 0.1935 7.7957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.01 -0.05 0.01 0.05 0.02 0.01 0.04 2 6 -0.02 -0.08 -0.01 -0.03 0.08 0.05 0.01 0.02 0.04 3 6 0.02 -0.08 0.01 -0.03 -0.08 0.05 0.01 -0.02 0.04 4 6 0.10 0.04 0.01 -0.05 -0.01 0.05 0.02 -0.01 0.04 5 1 0.16 -0.01 0.20 -0.03 -0.03 0.09 -0.28 0.04 -0.19 6 1 -0.16 -0.01 -0.20 -0.03 0.03 0.09 -0.28 -0.04 -0.19 7 6 -0.03 0.03 -0.05 0.10 0.15 -0.11 -0.02 0.03 -0.04 8 1 0.02 0.03 0.10 -0.09 0.43 -0.32 0.08 -0.10 0.08 9 1 0.07 0.04 -0.15 -0.20 -0.15 0.06 0.12 0.18 -0.12 10 6 0.03 0.03 0.05 0.10 -0.15 -0.11 -0.02 -0.03 -0.04 11 1 -0.02 0.03 -0.10 -0.09 -0.43 -0.32 0.08 0.10 0.08 12 1 -0.07 0.04 0.15 -0.20 0.15 0.06 0.12 -0.18 -0.12 13 1 -0.50 -0.17 -0.26 -0.01 -0.07 0.25 0.17 0.01 0.16 14 1 0.50 -0.17 0.26 -0.01 0.07 0.25 0.17 -0.01 0.16 15 8 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.05 0.00 0.06 16 6 -0.04 0.03 -0.03 -0.01 0.00 0.00 0.08 0.02 -0.04 17 6 0.04 0.03 0.03 -0.01 0.00 0.00 0.08 -0.02 -0.04 18 1 0.10 0.08 0.06 0.00 0.02 0.01 -0.35 -0.10 -0.30 19 1 -0.10 0.08 -0.06 0.00 -0.02 0.01 -0.35 0.10 -0.30 20 6 0.04 0.02 0.00 0.02 0.00 0.01 -0.03 0.01 -0.02 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 22 6 -0.04 0.02 0.00 0.02 0.00 0.01 -0.03 -0.01 -0.02 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 893.4005 898.1443 911.0482 Red. masses -- 3.6319 3.7873 2.7410 Frc consts -- 1.7079 1.8000 1.3404 IR Inten -- 2.8068 101.0639 18.3132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 1 -0.12 0.01 -0.08 -0.08 -0.13 0.10 0.15 0.20 -0.10 6 1 -0.12 -0.01 -0.08 0.08 -0.13 -0.10 -0.15 0.20 0.10 7 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 8 1 0.05 -0.07 0.02 0.06 -0.12 -0.05 -0.09 0.24 0.21 9 1 0.05 0.11 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 10 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 11 1 0.05 0.07 0.02 -0.06 -0.12 0.05 0.09 0.24 -0.21 12 1 0.05 -0.11 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 13 1 0.03 -0.01 0.05 -0.08 0.02 -0.13 -0.02 -0.10 0.19 14 1 0.03 0.01 0.05 0.08 0.02 0.13 0.02 -0.10 -0.19 15 8 0.19 0.00 -0.18 0.00 0.33 0.00 0.00 0.18 0.00 16 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 17 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 18 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.19 0.16 0.18 0.24 19 1 -0.54 0.22 -0.10 0.46 -0.01 0.19 -0.16 0.18 -0.24 20 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 21 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 22 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 23 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.9951 980.7453 984.8399 Red. masses -- 1.5008 1.7808 1.3169 Frc consts -- 0.8115 1.0092 0.7525 IR Inten -- 2.9315 9.1182 1.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 1 -0.12 -0.11 -0.03 0.54 -0.13 0.34 -0.23 0.11 -0.16 6 1 0.12 -0.11 0.03 -0.54 -0.13 -0.34 -0.23 -0.11 -0.16 7 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 8 1 0.02 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 9 1 -0.04 -0.10 0.02 -0.04 -0.07 0.11 -0.01 -0.17 -0.03 10 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 11 1 -0.02 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 12 1 0.04 -0.10 -0.02 0.04 -0.07 -0.11 -0.01 0.17 -0.03 13 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 14 1 0.05 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 15 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 16 6 -0.08 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 17 6 0.08 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 18 1 0.42 0.22 0.38 -0.04 -0.04 -0.03 0.13 0.17 0.17 19 1 -0.42 0.22 -0.38 0.04 -0.04 0.03 0.13 -0.17 0.17 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.3202 1027.3934 1054.7910 Red. masses -- 1.6804 2.5383 1.8318 Frc consts -- 1.0368 1.5786 1.2008 IR Inten -- 3.3790 5.0721 5.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 2 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.07 -0.02 -0.06 3 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.07 -0.02 0.06 4 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 1 -0.19 0.03 -0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.04 6 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.04 7 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 8 1 -0.03 -0.02 0.13 -0.03 0.30 0.24 -0.04 0.13 -0.39 9 1 0.04 -0.03 -0.02 0.00 0.15 0.02 -0.23 -0.06 0.36 10 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 11 1 0.03 -0.02 -0.13 -0.03 -0.30 0.24 0.04 0.13 0.39 12 1 -0.04 -0.03 0.02 0.00 -0.15 0.03 0.23 -0.06 -0.36 13 1 -0.47 -0.01 -0.29 -0.04 0.17 0.33 -0.21 -0.07 -0.10 14 1 0.47 -0.01 0.29 -0.04 -0.17 0.33 0.21 -0.07 0.10 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 17 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 18 1 -0.08 -0.06 -0.10 0.04 0.18 0.14 -0.20 -0.03 -0.07 19 1 0.08 -0.06 0.10 0.04 -0.18 0.14 0.20 -0.03 0.07 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1069.1348 1074.9197 1115.0543 Red. masses -- 1.2676 2.3419 1.7233 Frc consts -- 0.8537 1.5943 1.2624 IR Inten -- 9.0653 17.6541 0.9082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 3 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 5 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 6 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 7 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 8 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 9 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 10 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 11 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 12 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 13 1 -0.13 -0.03 -0.03 -0.04 -0.01 0.02 0.08 -0.04 -0.35 14 1 -0.13 0.03 -0.03 0.04 -0.01 -0.02 0.08 0.04 -0.35 15 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 17 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 18 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 19 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 20 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.2281 1187.3162 1233.8745 Red. masses -- 1.1870 1.0494 1.1281 Frc consts -- 0.9758 0.8716 1.0119 IR Inten -- 0.6800 2.2855 7.9262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 2 6 0.05 0.03 -0.05 -0.02 0.00 0.01 -0.04 -0.01 -0.02 3 6 -0.05 0.03 0.05 -0.02 0.00 0.01 -0.04 0.01 -0.02 4 6 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 5 1 -0.17 -0.35 0.15 0.18 0.41 -0.16 -0.08 -0.18 0.06 6 1 0.17 -0.35 -0.15 0.18 -0.41 -0.16 -0.08 0.18 0.06 7 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.04 0.01 0.00 8 1 -0.01 0.05 0.04 0.05 -0.26 -0.18 0.06 -0.22 -0.21 9 1 0.00 0.11 0.04 -0.02 0.00 0.04 -0.11 0.43 0.37 10 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.04 -0.01 0.00 11 1 0.01 0.05 -0.04 0.05 0.26 -0.18 0.06 0.22 -0.21 12 1 0.00 0.11 -0.04 -0.02 0.00 0.04 -0.11 -0.43 0.37 13 1 -0.28 0.05 0.47 -0.16 0.02 0.36 0.11 0.03 -0.04 14 1 0.28 0.05 -0.47 -0.16 -0.02 0.36 0.11 -0.03 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.01 0.02 0.01 0.07 -0.06 -0.02 0.07 -0.05 -0.02 19 1 0.01 0.02 -0.01 0.07 0.06 -0.02 0.07 0.05 -0.02 20 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9377 1289.1000 1318.4559 Red. masses -- 7.3434 1.0892 2.0518 Frc consts -- 6.9448 1.0664 2.1014 IR Inten -- 296.3282 1.8848 6.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 2 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 0.04 -0.01 -0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 1 0.03 0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 6 1 0.03 -0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 7 6 -0.02 0.03 0.02 -0.05 0.00 -0.02 -0.01 0.12 0.08 8 1 0.01 -0.03 0.03 0.08 -0.43 -0.15 0.09 -0.43 -0.30 9 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 0.05 -0.27 -0.18 10 6 -0.02 -0.03 0.02 0.05 0.00 0.02 -0.01 -0.12 0.08 11 1 0.01 0.03 0.03 -0.08 -0.43 0.15 0.09 0.43 -0.30 12 1 0.02 0.27 -0.16 0.04 0.48 -0.21 0.05 0.27 -0.18 13 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 0.01 0.00 14 1 -0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 -0.01 0.00 15 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 0.02 17 6 0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 0.02 18 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 19 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 20 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.03 21 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.03 23 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.9402 1370.7494 1406.3544 Red. masses -- 1.7226 1.3164 1.5999 Frc consts -- 1.8304 1.4573 1.8644 IR Inten -- 1.3440 0.9844 2.2049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 4 6 0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 5 1 0.02 0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 6 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 7 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 8 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 -0.01 0.25 0.14 9 1 -0.01 0.03 0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 10 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 11 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 0.01 0.25 -0.14 12 1 0.01 0.03 -0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 13 1 0.00 0.00 -0.02 0.17 0.01 -0.29 -0.20 0.05 0.29 14 1 0.00 0.00 0.02 -0.17 0.01 0.29 0.20 0.05 -0.29 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 0.01 19 1 0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 20 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.1458 1479.3601 1524.6657 Red. masses -- 2.9815 1.9472 1.1327 Frc consts -- 3.5929 2.5108 1.5513 IR Inten -- 19.4073 3.1041 9.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 5 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 6 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 7 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 8 1 0.06 -0.20 -0.13 0.05 -0.16 -0.14 0.25 -0.22 0.38 9 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 10 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 11 1 0.06 0.20 -0.13 0.05 0.16 -0.14 -0.25 -0.22 -0.38 12 1 0.02 0.24 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 13 1 0.03 0.03 -0.26 0.29 0.01 -0.44 -0.02 -0.01 0.03 14 1 0.03 -0.03 -0.26 0.29 -0.01 -0.44 0.02 -0.01 -0.03 15 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 18 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 19 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.2161 1558.6030 1589.5762 Red. masses -- 1.9600 1.6019 3.1588 Frc consts -- 2.7253 2.2927 4.7026 IR Inten -- 8.4843 0.9417 10.3863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.03 0.04 0.12 -0.02 -0.14 -0.11 0.14 2 6 -0.02 -0.05 0.02 -0.02 -0.05 0.03 0.13 0.07 -0.15 3 6 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.13 0.07 0.15 4 6 0.04 -0.16 -0.03 0.04 -0.12 -0.02 0.14 -0.11 -0.14 5 1 -0.13 -0.16 0.09 -0.10 -0.12 0.06 0.09 0.42 -0.04 6 1 -0.13 0.16 0.09 -0.10 0.12 0.06 -0.09 0.42 0.04 7 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 8 1 0.23 -0.24 0.30 -0.21 0.14 -0.42 0.09 -0.04 0.28 9 1 -0.31 -0.26 0.17 0.33 0.16 -0.25 -0.15 -0.10 0.11 10 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 11 1 0.23 0.24 0.30 -0.21 -0.14 -0.42 -0.09 -0.04 -0.28 12 1 -0.31 0.26 0.17 0.33 -0.16 -0.25 0.15 -0.10 -0.11 13 1 -0.07 0.05 0.03 -0.04 0.05 0.02 0.13 0.09 -0.23 14 1 -0.07 -0.05 0.03 -0.04 -0.05 0.02 -0.13 0.09 0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.09 -0.01 0.00 -0.06 -0.01 -0.01 0.00 0.00 17 6 0.00 0.09 -0.01 0.00 0.06 -0.01 0.01 0.00 0.00 18 1 -0.04 0.04 0.08 -0.02 0.02 0.06 0.02 -0.01 0.00 19 1 -0.04 -0.04 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.6577 1904.9454 3034.6209 Red. masses -- 12.7092 12.5285 1.0748 Frc consts -- 25.5354 26.7864 5.8316 IR Inten -- 555.0063 253.5719 11.6220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 8 1 0.01 0.02 0.04 -0.01 0.03 0.03 0.11 0.04 -0.02 9 1 -0.02 -0.01 0.02 -0.01 0.02 0.01 -0.48 0.22 -0.45 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 1 -0.01 0.02 -0.04 -0.01 -0.03 0.03 -0.11 0.04 0.02 12 1 0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.48 0.22 0.45 13 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 14 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 18 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 19 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 20 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 22 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3051.8737 3102.0732 3115.8441 Red. masses -- 1.0709 1.0903 1.0928 Frc consts -- 5.8768 6.1817 6.2511 IR Inten -- 28.7418 3.4011 9.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 8 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 9 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 10 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 11 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.25 -0.21 12 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 13 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.2428 3184.1320 3194.4471 Red. masses -- 1.0851 1.0884 1.0927 Frc consts -- 6.4379 6.5018 6.5698 IR Inten -- 0.9407 6.9656 15.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 2 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 1 -0.32 0.32 0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 6 1 0.32 0.32 -0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.04 -0.29 0.03 -0.06 0.51 -0.05 -0.08 0.63 -0.06 14 1 -0.04 -0.29 -0.03 -0.06 -0.51 -0.05 0.08 0.63 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.1226 3265.4358 3278.5288 Red. masses -- 1.0973 1.0897 1.0988 Frc consts -- 6.6246 6.8461 6.9586 IR Inten -- 13.5984 1.4748 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 -0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 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 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.47 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 -0.06 -0.47 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 -0.20 -0.42 0.53 0.20 0.42 -0.53 19 1 0.00 0.00 0.00 0.20 -0.42 -0.53 0.20 -0.42 -0.53 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1508.891482103.806942731.39661 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 0.00000 Z -0.00012 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04117 0.03171 Rotational constants (GHZ): 1.19607 0.85785 0.66074 1 imaginary frequencies ignored. Zero-point vibrational energy 476083.6 (Joules/Mol) 113.78672 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.06 156.93 194.94 233.95 260.46 (Kelvin) 323.23 343.57 524.36 585.34 596.68 759.19 805.02 852.95 865.64 902.86 1020.18 1054.49 1070.62 1101.25 1191.63 1206.30 1208.14 1257.52 1285.40 1292.23 1310.79 1378.34 1411.07 1416.96 1472.33 1478.19 1517.61 1538.24 1546.57 1604.31 1699.52 1708.28 1775.27 1822.84 1854.73 1896.96 1932.19 1972.20 2023.43 2057.66 2128.47 2193.65 2210.27 2242.48 2287.04 2656.93 2740.79 4366.14 4390.96 4463.19 4483.00 4565.58 4581.25 4596.09 4605.70 4698.23 4717.07 Zero-point correction= 0.181331 (Hartree/Particle) Thermal correction to Energy= 0.191668 Thermal correction to Enthalpy= 0.192612 Thermal correction to Gibbs Free Energy= 0.145143 Sum of electronic and zero-point Energies= -612.498005 Sum of electronic and thermal Energies= -612.487668 Sum of electronic and thermal Enthalpies= -612.486723 Sum of electronic and thermal Free Energies= -612.534193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.273 40.786 99.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.496 34.825 27.930 Vibration 1 0.596 1.975 4.557 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.867 Vibration 4 0.623 1.888 2.519 Vibration 5 0.630 1.866 2.318 Vibration 6 0.649 1.804 1.921 Vibration 7 0.657 1.781 1.812 Vibration 8 0.738 1.545 1.103 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.438 0.910 Vibration 11 0.883 1.189 0.592 Vibration 12 0.915 1.119 0.525 Vibration 13 0.950 1.047 0.462 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.173437D-66 -66.760858 -153.722557 Total V=0 0.441861D+17 16.645286 38.327187 Vib (Bot) 0.176179D-80 -80.754045 -185.943060 Vib (Bot) 1 0.362186D+01 0.558932 1.286989 Vib (Bot) 2 0.187814D+01 0.273728 0.630282 Vib (Bot) 3 0.150254D+01 0.176827 0.407159 Vib (Bot) 4 0.124230D+01 0.094228 0.216968 Vib (Bot) 5 0.110909D+01 0.044968 0.103543 Vib (Bot) 6 0.878751D+00 -0.056134 -0.129253 Vib (Bot) 7 0.821578D+00 -0.085351 -0.196529 Vib (Bot) 8 0.501424D+00 -0.299795 -0.690304 Vib (Bot) 9 0.435909D+00 -0.360604 -0.830322 Vib (Bot) 10 0.425099D+00 -0.371510 -0.855433 Vib (Bot) 11 0.303749D+00 -0.517486 -1.191555 Vib (Bot) 12 0.277909D+00 -0.556097 -1.280461 Vib (Bot) 13 0.253732D+00 -0.595624 -1.371476 Vib (Bot) 14 0.247763D+00 -0.605964 -1.395285 Vib (V=0) 0.448848D+03 2.652099 6.106684 Vib (V=0) 1 0.415621D+01 0.618698 1.424605 Vib (V=0) 2 0.244356D+01 0.388022 0.893454 Vib (V=0) 3 0.208355D+01 0.318804 0.734074 Vib (V=0) 4 0.183915D+01 0.264617 0.609303 Vib (V=0) 5 0.171659D+01 0.234666 0.540339 Vib (V=0) 6 0.151104D+01 0.179276 0.412799 Vib (V=0) 7 0.146176D+01 0.164877 0.379644 Vib (V=0) 8 0.120811D+01 0.082108 0.189061 Vib (V=0) 9 0.116334D+01 0.065706 0.151293 Vib (V=0) 10 0.115628D+01 0.063065 0.145212 Vib (V=0) 11 0.108503D+01 0.035443 0.081610 Vib (V=0) 12 0.107204D+01 0.030212 0.069566 Vib (V=0) 13 0.106070D+01 0.025591 0.058925 Vib (V=0) 14 0.105802D+01 0.024494 0.056399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105407D+07 6.022871 13.868172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000087 0.000000333 0.000000087 2 6 -0.000000070 -0.000000239 0.000000172 3 6 0.000000378 0.000000241 0.000000176 4 6 0.000000153 -0.000000479 -0.000000033 5 1 -0.000000063 0.000000056 0.000000049 6 1 0.000000004 0.000000007 0.000000067 7 6 -0.000000112 0.000000114 -0.000000058 8 1 -0.000000069 -0.000000024 -0.000000018 9 1 -0.000000014 -0.000000059 -0.000000025 10 6 -0.000000253 -0.000000176 -0.000000090 11 1 -0.000000109 -0.000000039 -0.000000113 12 1 -0.000000151 0.000000007 0.000000048 13 1 -0.000000078 -0.000000066 0.000000065 14 1 -0.000000076 0.000000035 -0.000000030 15 8 -0.000000002 -0.000000099 -0.000000343 16 6 -0.000000345 0.000001187 0.000000194 17 6 0.000000293 -0.000001153 -0.000000425 18 1 0.000000043 0.000000081 -0.000000033 19 1 0.000000284 0.000000072 0.000000031 20 6 0.000000079 0.000000725 0.000000292 21 8 -0.000000072 -0.000000123 -0.000000212 22 6 0.000000101 -0.000000413 0.000000255 23 8 -0.000000008 0.000000011 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001164 RMS 0.000000129 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02459 0.00162 0.00295 0.00494 0.01029 Eigenvalues --- 0.01319 0.01364 0.01474 0.01664 0.01680 Eigenvalues --- 0.02032 0.02284 0.02600 0.02788 0.03154 Eigenvalues --- 0.03378 0.03913 0.03997 0.04049 0.04302 Eigenvalues --- 0.04355 0.04580 0.04922 0.05183 0.05818 Eigenvalues --- 0.06226 0.07317 0.07365 0.08274 0.08864 Eigenvalues --- 0.09452 0.10866 0.11293 0.11889 0.11944 Eigenvalues --- 0.13473 0.14334 0.17472 0.19105 0.23465 Eigenvalues --- 0.23971 0.25081 0.25572 0.26359 0.27749 Eigenvalues --- 0.28981 0.32618 0.32995 0.33410 0.34280 Eigenvalues --- 0.34285 0.34509 0.35666 0.35809 0.35925 Eigenvalues --- 0.35977 0.37633 0.37692 0.40570 0.41683 Eigenvalues --- 0.44463 0.90726 0.91694 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D1 1 0.56538 0.56538 0.14585 -0.14584 0.13553 D29 D35 D13 D4 D30 1 -0.13553 0.12869 -0.12869 0.12408 -0.12408 Angle between quadratic step and forces= 80.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R2 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32719 0.00000 0.00000 0.00001 0.00001 4.32720 R7 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R8 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32721 0.00000 0.00000 0.00000 0.00000 4.32720 R11 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R12 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94436 0.00000 0.00000 0.00000 0.00000 2.94436 R15 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.64584 0.00000 0.00000 0.00000 0.00000 2.64584 R18 2.64584 0.00000 0.00000 0.00000 0.00000 2.64584 R19 2.64217 0.00000 0.00000 0.00000 0.00000 2.64218 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R22 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R23 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A2 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A3 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A4 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A5 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A6 1.65488 0.00000 0.00000 0.00000 0.00000 1.65488 A7 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A8 1.73043 0.00000 0.00000 0.00000 0.00000 1.73043 A9 1.71692 0.00000 0.00000 0.00000 0.00000 1.71692 A10 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A11 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A12 1.65488 0.00000 0.00000 0.00000 0.00000 1.65488 A13 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A14 1.73042 0.00000 0.00000 0.00000 0.00000 1.73043 A15 1.71692 0.00000 0.00000 0.00000 0.00000 1.71692 A16 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 A17 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A18 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A19 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A20 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A21 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A22 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A23 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.96946 0.00000 0.00000 0.00000 0.00000 1.96946 A26 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A27 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A28 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A29 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A30 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A31 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A32 1.86677 0.00000 0.00000 0.00000 0.00000 1.86677 A33 1.58929 0.00000 0.00000 0.00000 0.00000 1.58929 A34 1.73301 0.00000 0.00000 0.00000 0.00000 1.73301 A35 2.20577 0.00000 0.00000 0.00000 0.00000 2.20578 A36 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A37 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A38 1.86677 0.00000 0.00000 0.00000 0.00000 1.86677 A39 1.58929 0.00000 0.00000 0.00000 0.00000 1.58929 A40 1.73301 0.00000 0.00000 0.00000 0.00000 1.73301 A41 2.20577 0.00000 0.00000 0.00000 0.00000 2.20578 A42 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A43 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A44 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A45 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 A46 2.27667 0.00000 0.00000 0.00000 0.00000 2.27667 A47 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A48 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 A49 2.27667 0.00000 0.00000 0.00000 0.00000 2.27667 D1 -0.62135 0.00000 0.00000 0.00000 0.00000 -0.62134 D2 2.97048 0.00000 0.00000 0.00000 0.00000 2.97048 D3 1.18193 0.00000 0.00000 0.00000 0.00000 1.18193 D4 2.77261 0.00000 0.00000 0.00000 0.00000 2.77261 D5 0.08125 0.00000 0.00000 0.00000 0.00000 0.08124 D6 -1.70730 0.00000 0.00000 0.00000 0.00000 -1.70730 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89057 0.00000 0.00000 0.00000 0.00000 -2.89057 D9 2.89056 0.00000 0.00000 0.00000 0.00000 2.89057 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.78883 0.00000 0.00000 -0.00001 -0.00001 2.78881 D12 -1.50283 0.00000 0.00000 -0.00001 -0.00001 -1.50285 D13 0.58812 0.00000 0.00000 -0.00001 -0.00001 0.58811 D14 -0.78756 0.00000 0.00000 -0.00001 -0.00001 -0.78757 D15 1.20397 0.00000 0.00000 -0.00001 -0.00001 1.20396 D16 -2.98826 0.00000 0.00000 -0.00001 -0.00001 -2.98827 D17 1.02879 0.00000 0.00000 -0.00001 -0.00001 1.02878 D18 3.02031 0.00000 0.00000 -0.00001 -0.00001 3.02030 D19 -1.17192 0.00000 0.00000 -0.00001 -0.00001 -1.17192 D20 -1.01536 0.00000 0.00000 0.00000 0.00000 -1.01536 D21 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D22 -2.95935 0.00000 0.00000 0.00000 0.00000 -2.95935 D23 1.09264 0.00000 0.00000 0.00000 0.00000 1.09263 D24 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D25 -0.85135 0.00000 0.00000 0.00000 0.00000 -0.85136 D26 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D27 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D28 1.21336 0.00000 0.00000 0.00000 0.00000 1.21335 D29 0.62134 0.00000 0.00000 0.00000 0.00000 0.62134 D30 -2.77261 0.00000 0.00000 0.00000 0.00000 -2.77261 D31 -2.97047 0.00000 0.00000 0.00000 0.00000 -2.97048 D32 -0.08124 0.00000 0.00000 0.00000 0.00000 -0.08124 D33 -1.18193 0.00000 0.00000 0.00000 0.00000 -1.18193 D34 1.70731 0.00000 0.00000 0.00000 0.00000 1.70730 D35 -0.58810 0.00000 0.00000 -0.00001 -0.00001 -0.58811 D36 -2.78880 0.00000 0.00000 -0.00001 -0.00001 -2.78881 D37 1.50286 0.00000 0.00000 -0.00001 -0.00001 1.50285 D38 2.98828 0.00000 0.00000 -0.00001 -0.00001 2.98827 D39 0.78757 0.00000 0.00000 -0.00001 -0.00001 0.78757 D40 -1.20395 0.00000 0.00000 -0.00001 -0.00001 -1.20396 D41 1.17193 0.00000 0.00000 -0.00001 -0.00001 1.17192 D42 -1.02877 0.00000 0.00000 -0.00001 -0.00001 -1.02878 D43 -3.02030 0.00000 0.00000 -0.00001 -0.00001 -3.02030 D44 1.01537 0.00000 0.00000 -0.00001 -0.00001 1.01536 D45 -1.23167 0.00000 0.00000 -0.00001 -0.00001 -1.23168 D46 2.95936 0.00000 0.00000 -0.00001 -0.00001 2.95935 D47 -1.09263 0.00000 0.00000 0.00000 0.00000 -1.09263 D48 2.94352 0.00000 0.00000 0.00000 0.00000 2.94351 D49 0.85136 0.00000 0.00000 0.00000 0.00000 0.85136 D50 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D51 0.87881 0.00000 0.00000 -0.00001 -0.00001 0.87880 D52 -1.21335 0.00000 0.00000 -0.00001 -0.00001 -1.21335 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 2.19199 0.00000 0.00000 0.00002 0.00002 2.19201 D55 -2.06267 0.00000 0.00000 0.00002 0.00002 -2.06265 D56 -2.19202 0.00000 0.00000 0.00002 0.00002 -2.19201 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 2.02851 0.00000 0.00000 0.00002 0.00002 2.02853 D59 2.06263 0.00000 0.00000 0.00002 0.00002 2.06265 D60 -2.02854 0.00000 0.00000 0.00002 0.00002 -2.02853 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 -0.12307 0.00000 0.00000 0.00000 0.00000 -0.12308 D63 3.03781 0.00000 0.00000 0.00000 0.00000 3.03782 D64 0.12307 0.00000 0.00000 0.00000 0.00000 0.12308 D65 -3.03782 0.00000 0.00000 0.00000 0.00000 -3.03782 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 -1.82211 0.00000 0.00000 0.00000 0.00000 -1.82211 D68 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 D69 1.82210 0.00000 0.00000 0.00000 0.00000 1.82211 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.61514 0.00000 0.00000 0.00000 0.00000 -2.61514 D72 -1.84595 0.00000 0.00000 0.00001 0.00001 -1.84594 D73 2.61513 0.00000 0.00000 0.00000 0.00000 2.61514 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -1.86463 0.00000 0.00000 0.00000 0.00000 -1.86463 D76 1.25534 0.00000 0.00000 -0.00001 -0.00001 1.25533 D77 0.07490 0.00000 0.00000 0.00000 0.00000 0.07489 D78 -3.08832 0.00000 0.00000 0.00000 0.00000 -3.08832 D79 2.73444 0.00000 0.00000 0.00000 0.00000 2.73444 D80 -0.42878 0.00000 0.00000 0.00000 0.00000 -0.42878 D81 1.86464 0.00000 0.00000 -0.00001 -0.00001 1.86463 D82 -1.25533 0.00000 0.00000 -0.00001 -0.00001 -1.25533 D83 -0.07489 0.00000 0.00000 -0.00001 -0.00001 -0.07489 D84 3.08833 0.00000 0.00000 0.00000 0.00000 3.08832 D85 -2.73443 0.00000 0.00000 -0.00001 -0.00001 -2.73444 D86 0.42879 0.00000 0.00000 -0.00001 -0.00001 0.42878 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-9.784524D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2899 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5581 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3982 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4795 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4795 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5616 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.178 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3465 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6278 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.8179 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.0985 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1463 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.3722 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3467 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6278 -DE/DX = 0.0 ! ! A12 A(4,3,16) 94.8176 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.0984 -DE/DX = 0.0 ! ! A14 A(10,3,16) 99.1458 -DE/DX = 0.0 ! ! A15 A(13,3,16) 98.3724 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5616 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.178 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7801 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4422 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8417 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4158 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.7057 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2345 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8417 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.78 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4423 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.7058 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2345 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4157 -DE/DX = 0.0 ! ! A31 A(20,15,22) 108.8202 -DE/DX = 0.0 ! ! A32 A(3,16,17) 106.9579 -DE/DX = 0.0 ! ! A33 A(3,16,18) 91.0596 -DE/DX = 0.0 ! ! A34 A(3,16,20) 99.294 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.3816 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.2808 -DE/DX = 0.0 ! ! A37 A(18,16,20) 119.2387 -DE/DX = 0.0 ! ! A38 A(2,17,16) 106.958 -DE/DX = 0.0 ! ! A39 A(2,17,19) 91.0594 -DE/DX = 0.0 ! ! A40 A(2,17,22) 99.294 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.3816 -DE/DX = 0.0 ! ! A42 A(16,17,22) 107.2808 -DE/DX = 0.0 ! ! A43 A(19,17,22) 119.2388 -DE/DX = 0.0 ! ! A44 A(15,20,16) 108.0578 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.4872 -DE/DX = 0.0 ! ! A46 A(16,20,21) 130.4436 -DE/DX = 0.0 ! ! A47 A(15,22,17) 108.0577 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.4873 -DE/DX = 0.0 ! ! A49 A(17,22,23) 130.4436 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.6005 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.1958 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7197 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8587 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.655 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.8211 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6173 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6171 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.788 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.1059 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.697 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.1239 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.9822 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2149 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9451 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.0512 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1459 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -58.1758 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 70.5701 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -169.5582 -DE/DX = 0.0 ! ! D23 D(7,2,17,16) 62.6034 -DE/DX = 0.0 ! ! D24 D(7,2,17,19) -168.6506 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -48.779 -DE/DX = 0.0 ! ! D26 D(14,2,17,16) -179.0975 -DE/DX = 0.0 ! ! D27 D(14,2,17,19) -50.3515 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 69.5201 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.6002 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.859 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1955 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6547 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -67.7194 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) 97.8214 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6956 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.7867 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.1073 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.2157 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.1247 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.9813 -DE/DX = 0.0 ! ! D41 D(16,3,10,7) 67.1467 -DE/DX = 0.0 ! ! D42 D(16,3,10,11) -58.9443 -DE/DX = 0.0 ! ! D43 D(16,3,10,12) -173.0503 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 58.1764 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) -70.5696 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 169.5588 -DE/DX = 0.0 ! ! D47 D(10,3,16,17) -62.6029 -DE/DX = 0.0 ! ! D48 D(10,3,16,18) 168.651 -DE/DX = 0.0 ! ! D49 D(10,3,16,20) 48.7795 -DE/DX = 0.0 ! ! D50 D(13,3,16,17) 179.098 -DE/DX = 0.0 ! ! D51 D(13,3,16,18) 50.352 -DE/DX = 0.0 ! ! D52 D(13,3,16,20) -69.5196 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0009 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.592 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.1821 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.5937 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2251 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1802 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.227 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.001 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -7.0517 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 174.054 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 7.0515 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -174.0542 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0003 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -104.3993 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 105.7643 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 104.3988 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0001 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -149.8366 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -105.7649 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 149.8362 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0002 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -106.8354 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 71.9257 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 4.2913 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -176.9476 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 156.6717 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -24.5672 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 106.8359 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -71.925 -DE/DX = 0.0 ! ! 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THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 57 minutes 34.5 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:26:51 2014.