Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025898/Gau-19622.inp" -scrdir="/home/scan-user-1/run/10025898/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19623. 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 8-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3599437.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40244 0.85139 -0.00527 C 0.40258 2.25935 -0.00506 C 0.01265 2.91226 -1.16661 C 0.01204 0.19889 -1.16682 H 0.86417 0.30583 0.81241 H 0.86425 2.80462 0.81284 H 0.16702 3.98569 -1.26838 H 0.16649 -0.87444 -1.26922 C -1.07841 0.78457 -2.03183 H -1.01632 0.3987 -3.06613 H -2.05197 0.41936 -1.63969 C -1.07791 2.32714 -2.03195 H -2.05141 2.69308 -1.64034 H -1.01514 2.71278 -3.06629 C 3.40669 1.55514 -1.12934 H 3.24 1.55463 -0.04421 H 4.45235 1.55508 -1.46149 O 2.75233 2.71976 -1.70101 O 2.75187 0.39127 -1.70212 C 1.62547 2.25573 -2.41321 H 1.29894 2.97065 -3.14409 C 1.62534 0.8564 -2.41393 H 1.29772 0.14206 -3.14481 Add virtual bond connecting atoms C20 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.1415 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.1425 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0733 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3993 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0441 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1458 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0423 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1478 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8888 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1199 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0017 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 97.5459 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5088 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 98.1052 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 95.2515 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1278 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.0031 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 97.5285 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5142 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 98.1007 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 95.2379 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.0968 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6391 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8089 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3424 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4199 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2048 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8083 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.644 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.095 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2073 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4182 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3396 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.7154 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.7124 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 108.0676 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 108.0662 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 106.4962 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 107.1298 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 107.1289 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 101.9317 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 87.8836 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 107.8661 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 111.5617 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 109.2129 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 131.7385 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 101.9069 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 107.8579 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 87.8382 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 109.2212 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 111.5773 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 131.7573 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0184 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.1341 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1052 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0106 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0423 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4293 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 65.0946 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0034 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.5318 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -103.9443 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.067 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.445 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -65.1052 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.0355 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -155.5235 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 103.9262 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.7083 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 86.8401 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -158.3104 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.7216 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.73 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.1195 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 68.1416 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -171.31 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -56.4606 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) -57.6563 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -169.2526 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 57.2732 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) 64.3605 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) -47.2359 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 179.2899 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) -178.901 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 69.5026 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -63.9716 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 158.3397 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -86.8092 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.7333 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.0509 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.8002 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.6573 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 56.5182 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 171.3693 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -68.0882 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) 57.6861 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -57.2383 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 169.2877 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) -64.3335 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -179.2579 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) 47.2681 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) 178.9261 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 64.0018 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -69.4722 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) -0.02 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -119.6698 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.9514 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.9956 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.3545 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0242 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 119.6226 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0273 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.406 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -108.2094 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 124.6659 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) 8.7653 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 108.2166 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -124.6617 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) -8.7601 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) 108.3887 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) -159.1517 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) -5.5465 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) -108.3848 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) 5.5326 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) 159.2119 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) -0.0201 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) -110.0124 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) 103.5423 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) 110.0009 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0086 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) -146.4367 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) -103.6461 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) 146.3616 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0836 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 0.402442 0.851393 -0.005268 2 6 0 0.402577 2.259352 -0.005061 3 6 0 0.012645 2.912257 -1.166610 4 6 0 0.012035 0.198892 -1.166816 5 1 0 0.864172 0.305827 0.812412 6 1 0 0.864248 2.804618 0.812842 7 1 0 0.167022 3.985686 -1.268381 8 1 0 0.166485 -0.874438 -1.269216 9 6 0 -1.078408 0.784571 -2.031830 10 1 0 -1.016321 0.398702 -3.066132 11 1 0 -2.051974 0.419355 -1.639692 12 6 0 -1.077914 2.327140 -2.031948 13 1 0 -2.051408 2.693080 -1.640339 14 1 0 -1.015142 2.712779 -3.066294 15 6 0 3.406687 1.555139 -1.129340 16 1 0 3.239996 1.554627 -0.044209 17 1 0 4.452351 1.555079 -1.461491 18 8 0 2.752329 2.719761 -1.701013 19 8 0 2.751866 0.391269 -1.702123 20 6 0 1.625467 2.255730 -2.413210 21 1 0 1.298936 2.970645 -3.144090 22 6 0 1.625337 0.856397 -2.413926 23 1 0 1.297719 0.142063 -3.144808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407959 0.000000 3 C 2.397461 1.388354 0.000000 4 C 1.388297 2.397435 2.713365 0.000000 5 H 1.086019 2.167393 3.381583 2.157525 0.000000 6 H 2.167408 1.086011 2.157555 3.381586 2.498791 7 H 3.387428 2.152137 1.089238 3.791325 4.284516 8 H 2.152146 3.387398 3.791207 1.089210 2.492583 9 C 2.510844 2.911372 2.542843 1.510078 3.477431 10 H 3.403925 3.852979 3.314350 2.169065 4.311378 11 H 2.980295 3.475979 3.271241 2.128931 3.811773 12 C 2.911480 2.510920 1.510129 2.542810 3.993468 13 H 3.476586 2.980654 2.129031 3.271543 4.496173 14 H 3.852815 3.403920 2.169087 3.314021 4.936557 15 C 3.283943 3.283991 3.655500 3.655745 3.434467 16 H 2.923656 2.923887 3.676784 3.676683 2.817417 17 H 4.360908 4.360947 4.651868 4.652148 4.427899 18 O 3.447944 2.934206 2.797947 3.761563 3.963524 19 O 2.934421 3.448030 3.761049 2.798256 3.145405 20 C 3.044033 2.700862 2.141549 2.896074 3.845300 21 H 3.891932 3.341093 2.359742 3.639827 4.790009 22 C 2.701320 3.044020 2.895364 2.142508 3.360321 23 H 3.340865 3.891298 3.638497 2.359802 3.984266 6 7 8 9 10 6 H 0.000000 7 H 2.492496 0.000000 8 H 4.284541 4.860124 0.000000 9 C 3.993327 3.518677 2.209898 0.000000 10 H 4.936741 4.183140 2.499765 1.105681 0.000000 11 H 4.495415 4.216697 2.594747 1.111299 1.762877 12 C 3.477472 2.209904 3.518578 1.542569 2.189110 13 H 3.812032 2.594343 4.217104 2.177705 2.892829 14 H 4.311408 2.500059 4.182566 2.189088 2.314077 15 C 3.434715 4.052446 4.052323 4.639433 4.965029 16 H 2.818012 4.105096 4.104567 4.815832 5.346440 17 H 4.428140 4.930435 4.930332 5.613222 5.815364 18 O 3.145078 2.910936 4.448742 4.304526 4.631802 19 O 3.963887 4.448526 2.910948 3.864504 4.007469 20 C 3.359783 2.535832 3.638036 3.101725 3.294526 21 H 3.984197 2.414502 4.425185 3.415817 3.461413 22 C 3.845368 3.637500 2.536612 2.731555 2.759205 23 H 4.789581 4.424126 2.414707 2.701392 2.329557 11 12 13 14 15 11 H 0.000000 12 C 2.177683 0.000000 13 H 2.273725 1.111288 0.000000 14 H 2.893097 1.105681 1.762834 0.000000 15 C 5.598879 4.639217 5.598824 4.964322 0.000000 16 H 5.642637 4.815831 5.642930 5.346075 1.097859 17 H 6.605140 5.612961 6.604992 5.814563 1.097150 18 O 5.327002 3.864509 4.804194 4.007228 1.453045 19 O 4.804328 4.303905 5.326687 4.630413 1.453088 20 C 4.182604 2.731067 3.782594 2.758302 2.304755 21 H 4.472236 2.701921 3.682813 2.329700 3.241217 22 C 3.783261 3.101058 4.182140 3.293003 2.304693 23 H 3.682758 3.414184 4.470768 3.458912 3.241395 16 17 18 19 20 16 H 0.000000 17 H 1.865072 0.000000 18 O 2.083352 2.074591 0.000000 19 O 2.083351 2.074610 2.328492 0.000000 20 C 2.951341 3.063977 1.411512 2.291426 0.000000 21 H 3.922000 3.844346 2.063435 3.292940 1.073271 22 C 2.951306 3.063870 2.291393 1.411409 1.399333 23 H 3.921924 3.844720 3.293169 2.063489 2.260585 21 22 23 21 H 0.000000 22 C 2.260469 0.000000 23 H 2.828582 1.073217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600422 -0.704235 1.452397 2 6 0 -0.600287 0.703724 1.452604 3 6 0 -0.990219 1.356629 0.291055 4 6 0 -0.990829 -1.356736 0.290849 5 1 0 -0.138692 -1.249801 2.270077 6 1 0 -0.138616 1.248990 2.270507 7 1 0 -0.835842 2.430058 0.189284 8 1 0 -0.836379 -2.430066 0.188449 9 6 0 -2.081272 -0.771057 -0.574165 10 1 0 -2.019185 -1.156926 -1.608467 11 1 0 -3.054838 -1.136273 -0.182027 12 6 0 -2.080778 0.771512 -0.574283 13 1 0 -3.054272 1.137452 -0.182674 14 1 0 -2.018006 1.157151 -1.608629 15 6 0 2.403823 -0.000489 0.328325 16 1 0 2.237132 -0.001001 1.413456 17 1 0 3.449487 -0.000549 -0.003826 18 8 0 1.749465 1.164133 -0.243348 19 8 0 1.749002 -1.164359 -0.244458 20 6 0 0.622603 0.700102 -0.955545 21 1 0 0.296072 1.415017 -1.686425 22 6 0 0.622473 -0.699231 -0.956261 23 1 0 0.294855 -1.413565 -1.687143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533290 1.0814514 0.9943156 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134633253089 -1.330811107596 2.744632796679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134633253089 -1.330811107596 2.744632796679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134633253089 -1.330811107596 2.744632796679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134633253089 -1.330811107596 2.744632796679 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134378106578 1.329845808733 2.745023969989 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.134378106578 1.329845808733 2.745023969989 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.134378106578 1.329845808733 2.745023969989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134378106578 1.329845808733 2.745023969989 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871242781499 2.563657458798 0.550014470061 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.871242781499 2.563657458798 0.550014470061 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.871242781499 2.563657458798 0.550014470061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871242781499 2.563657458798 0.550014470061 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.872395578968 -2.563859289745 0.549625186478 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.872395578968 -2.563859289745 0.549625186478 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.872395578968 -2.563859289745 0.549625186478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.872395578968 -2.563859289745 0.549625186478 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.262090018726 -2.361781445990 4.289824061017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.262090018726 -2.361781445990 4.289824061017 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261946340115 2.360249207327 4.290636643254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261946340115 2.360249207327 4.290636643254 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.579512504754 4.592144288224 0.357695151792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.579512504754 4.592144288224 0.357695151792 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.580527403270 -4.592159043628 0.356117230471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.580527403270 -4.592159043628 0.356117230471 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.933034198562 -1.457086352030 -1.085014374634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.933034198562 -1.457086352030 -1.085014374634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.933034198562 -1.457086352030 -1.085014374634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.933034198562 -1.457086352030 -1.085014374634 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.815706781326 -2.186273086677 -3.039561893330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.815706781326 -2.186273086677 -3.039561893330 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.772807319536 -2.147244548225 -0.343980948336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.772807319536 -2.147244548225 -0.343980948336 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.932100637167 1.457946599037 -1.085237362318 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.932100637167 1.457946599037 -1.085237362318 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.932100637167 1.457946599037 -1.085237362318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.932100637167 1.457946599037 -1.085237362318 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.771737680472 2.149473003257 -0.345203601144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.771737680472 2.149473003257 -0.345203601144 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.813478739183 2.186698693704 -3.039868028963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.813478739183 2.186698693704 -3.039868028963 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542567049738 -0.000923971928 0.620444563034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.542567049738 -0.000923971928 0.620444563034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.542567049738 -0.000923971928 0.620444563034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542567049738 -0.000923971928 0.620444563034 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 4.227566710909 -0.001891507744 2.671044971338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 4.227566710909 -0.001891507744 2.671044971338 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 6.518585636754 -0.001037380363 -0.007229861730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 6.518585636754 -0.001037380363 -0.007229861730 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.306009664572 2.199892671967 -0.459860844531 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 3.306009664572 2.199892671967 -0.459860844531 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 3.306009664572 2.199892671967 -0.459860844531 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.306009664572 2.199892671967 -0.459860844531 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305134665997 -2.200319510637 -0.461958440539 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305134665997 -2.200319510637 -0.461958440539 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305134665997 -2.200319510637 -0.461958440539 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305134665997 -2.200319510637 -0.461958440539 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.176549083981 1.323001191597 -1.805718127194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.176549083981 1.323001191597 -1.805718127194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.176549083981 1.323001191597 -1.805718127194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.176549083981 1.323001191597 -1.805718127194 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.559494937085 2.673994757654 -3.186881163197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.559494937085 2.673994757654 -3.186881163197 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 1.176303386305 -1.321354947109 -1.807071171105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 1.176303386305 -1.321354947109 -1.807071171105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 1.176303386305 -1.321354947109 -1.807071171105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 1.176303386305 -1.321354947109 -1.807071171105 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.557195073113 -2.671250566727 -3.188237986561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.557195073113 -2.671250566727 -3.188237986561 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6055673084 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= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485122983 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16389 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44310 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35579 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01908 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18606 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49766 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53752 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58341 0.60443 0.64144 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72663 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77593 0.80107 0.81623 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84875 0.86324 0.86489 0.88054 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96255 0.98253 1.02987 Alpha virt. eigenvalues -- 1.06449 1.08628 1.12202 1.14492 1.14720 Alpha virt. eigenvalues -- 1.19661 1.22468 1.23180 1.24546 1.29736 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43126 1.44014 1.46360 Alpha virt. eigenvalues -- 1.47635 1.48046 1.54388 1.58077 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65743 1.71052 1.72676 1.75627 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85411 1.86717 1.89049 Alpha virt. eigenvalues -- 1.90427 1.93704 1.97114 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01702 2.02781 2.02906 2.07054 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15208 2.17238 2.19872 2.24163 Alpha virt. eigenvalues -- 2.24893 2.28819 2.29750 2.31933 2.32811 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44800 2.45852 Alpha virt. eigenvalues -- 2.46223 2.51508 2.54844 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65852 2.68554 2.69547 2.70090 2.73515 Alpha virt. eigenvalues -- 2.75550 2.83976 2.85333 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12532 3.13299 4.01597 4.11846 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28719 4.39002 4.42130 4.46475 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28645 -10.24268 -10.24214 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 3 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 6 3S -0.00067 0.00063 0.00131 -0.00005 0.00142 7 3PX -0.00005 0.00004 0.00006 0.00006 0.00032 8 3PY -0.00022 0.00017 -0.00025 0.00030 0.00161 9 3PZ 0.00024 -0.00018 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 13 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 17 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 18 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 19 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 20 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 21 3S 0.00073 -0.00057 0.00132 -0.00003 -0.00142 22 3PX 0.00005 -0.00004 0.00006 0.00006 -0.00032 23 3PY -0.00021 0.00019 0.00025 -0.00031 0.00161 24 3PZ -0.00022 0.00021 -0.00036 -0.00015 -0.00004 25 4XX -0.00004 0.00006 -0.00011 -0.00014 0.00018 26 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 27 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 28 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 30 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 33 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00037 0.00087 -0.00123 0.00203 -0.00437 37 3PX -0.00006 -0.00026 -0.00029 0.00111 -0.00154 38 3PY 0.00019 -0.00032 0.00060 -0.00031 0.00116 39 3PZ -0.00006 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 43 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 47 2S -0.00010 0.00001 0.00017 -0.00047 -0.00102 48 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 49 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 50 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 51 3S 0.00092 -0.00023 -0.00123 0.00199 0.00439 52 3PX -0.00024 -0.00010 -0.00029 0.00110 0.00155 53 3PY 0.00034 -0.00014 -0.00060 0.00030 0.00117 54 3PZ -0.00032 -0.00011 -0.00042 -0.00013 0.00011 55 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 56 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 57 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 58 4XY -0.00002 -0.00001 -0.00004 0.00010 0.00017 59 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 60 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 63 6 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 65 7 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 66 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 68 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 70 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 71 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 73 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 74 3S -0.00098 0.00020 0.00014 0.00027 -0.00031 75 3PX -0.00050 0.00013 0.00022 0.00036 0.00040 76 3PY -0.00005 0.00015 0.00017 -0.00004 -0.00019 77 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 78 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 79 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 80 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 82 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 83 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 84 10 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 85 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 86 11 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 87 2S -0.00010 0.00004 0.00008 0.00039 0.00043 88 12 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 89 2S -0.00004 0.00013 -0.00005 -0.00012 0.00011 90 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 91 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 92 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 93 3S 0.00035 -0.00094 0.00014 0.00028 0.00032 94 3PX 0.00020 -0.00047 0.00023 0.00037 -0.00039 95 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 96 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 97 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 98 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 99 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 101 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 102 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 104 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 105 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 106 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 109 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 110 2PY -0.00030 0.00026 0.00000 0.00000 0.00012 111 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 112 3S -0.00178 -0.00208 -0.01419 0.00283 0.00002 113 3PX 0.00037 0.00044 0.00099 -0.00136 -0.00001 114 3PY 0.00082 -0.00070 0.00000 0.00000 0.00018 115 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 122 16 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 123 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 124 17 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 125 2S 0.00005 0.00006 0.00242 0.00011 0.00000 126 18 O 1S -0.07692 0.98974 -0.00008 -0.00004 0.00015 127 2S -0.00193 0.02565 -0.00008 0.00002 0.00046 128 2PX 0.00002 -0.00024 -0.00008 0.00008 -0.00005 129 2PY 0.00008 -0.00085 0.00000 -0.00003 -0.00004 130 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 131 3S -0.00116 0.01297 0.00171 0.00049 -0.00429 132 3PX 0.00013 -0.00037 0.00059 -0.00046 0.00080 133 3PY -0.00007 -0.00039 0.00011 0.00059 0.00050 134 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 135 4XX 0.00065 -0.00816 -0.00019 -0.00020 0.00042 136 4YY 0.00061 -0.00824 -0.00051 -0.00005 0.00042 137 4ZZ 0.00066 -0.00816 -0.00007 -0.00009 0.00036 138 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 139 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 140 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 141 19 O 1S 0.98974 0.07693 -0.00008 -0.00004 -0.00015 142 2S 0.02565 0.00205 -0.00008 0.00002 -0.00046 143 2PX -0.00024 -0.00001 -0.00008 0.00008 0.00005 144 2PY 0.00086 0.00005 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 146 3S 0.01299 0.00086 0.00171 0.00044 0.00429 147 3PX -0.00038 0.00007 0.00059 -0.00045 -0.00080 148 3PY 0.00037 0.00013 -0.00011 -0.00060 0.00050 149 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 150 4XX -0.00817 -0.00062 -0.00019 -0.00019 -0.00042 151 4YY -0.00824 -0.00067 -0.00051 -0.00004 -0.00042 152 4ZZ -0.00816 -0.00061 -0.00007 -0.00008 -0.00036 153 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 154 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 C 1S -0.00001 0.00000 -0.00015 0.70580 -0.69871 157 2S 0.00005 0.00025 -0.00042 0.03489 -0.03563 158 2PX -0.00007 0.00027 0.00001 0.00032 -0.00027 159 2PY 0.00001 0.00015 0.00014 0.00022 0.00013 160 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00063 161 3S 0.00030 -0.00208 0.00097 -0.00818 0.02098 162 3PX 0.00054 -0.00108 0.00072 0.00015 0.00040 163 3PY 0.00003 -0.00074 -0.00052 -0.00075 -0.00507 164 3PZ 0.00044 -0.00070 0.00075 -0.00105 0.00366 165 4XX -0.00005 0.00013 0.00007 -0.00637 0.00602 166 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00569 167 4ZZ -0.00004 0.00005 -0.00006 -0.00636 0.00597 168 4XY 0.00001 0.00009 -0.00004 0.00007 0.00005 169 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 170 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 171 21 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 172 2S 0.00011 0.00010 0.00034 0.00161 -0.00051 173 22 C 1S 0.00000 -0.00001 -0.00015 0.69835 0.70615 174 2S 0.00024 0.00009 -0.00042 0.03451 0.03600 175 2PX 0.00028 -0.00002 0.00001 0.00032 0.00028 176 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 177 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 178 3S -0.00210 -0.00002 0.00097 -0.00795 -0.02106 179 3PX -0.00115 0.00037 0.00072 0.00015 -0.00040 180 3PY 0.00073 0.00009 0.00052 0.00081 -0.00506 181 3PZ -0.00076 0.00032 0.00075 -0.00102 -0.00367 182 4XX 0.00014 -0.00003 0.00007 -0.00630 -0.00609 183 4YY 0.00010 -0.00010 -0.00004 -0.00634 -0.00576 184 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00604 185 4XY -0.00009 -0.00003 0.00004 -0.00007 0.00005 186 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 187 4YZ -0.00006 -0.00003 -0.00001 0.00011 0.00003 188 23 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 189 2S 0.00008 0.00013 0.00034 0.00161 0.00053 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00104 0.01429 -0.00565 -0.00346 0.71243 2 2S -0.00007 0.00019 -0.00029 -0.00031 0.03556 3 2PX 0.00002 0.00014 0.00003 0.00001 0.00016 4 2PY -0.00006 0.00012 -0.00010 0.00001 -0.00010 5 2PZ 0.00013 0.00010 0.00002 0.00013 -0.00030 6 3S -0.00361 0.00982 -0.00120 -0.00293 -0.00855 7 3PX 0.00109 -0.00217 0.00014 0.00078 -0.00011 8 3PY -0.00052 -0.00021 0.00019 -0.00031 0.00062 9 3PZ 0.00218 -0.00515 0.00038 0.00119 0.00133 10 4XX -0.00009 -0.00027 0.00003 -0.00002 -0.00672 11 4YY 0.00002 -0.00029 0.00006 0.00000 -0.00679 12 4ZZ -0.00006 -0.00028 0.00006 0.00002 -0.00664 13 4XY 0.00001 -0.00010 0.00001 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 4YZ -0.00003 -0.00015 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181 3PZ 0.28463 182 4XX -0.00430 183 4YY 0.00767 184 4ZZ -0.00638 185 4XY 0.01190 186 4XZ 0.01191 187 4YZ 0.01306 188 23 H 1S 0.53160 189 2S 0.30282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882520 0.551358 -0.040463 0.528045 0.368949 -0.050664 2 C 0.551358 4.882771 0.527936 -0.040497 -0.050677 0.368952 3 C -0.040463 0.527936 5.034168 -0.023544 0.005936 -0.050513 4 C 0.528045 -0.040497 -0.023544 5.034097 -0.050522 0.005937 5 H 0.368949 -0.050677 0.005936 -0.050522 0.612718 -0.007234 6 H -0.050664 0.368952 -0.050513 0.005937 -0.007234 0.612696 7 H 0.006847 -0.036896 0.361980 0.000279 -0.000140 -0.007365 8 H -0.036898 0.006848 0.000278 0.361985 -0.007365 -0.000140 9 C -0.024950 -0.029302 -0.038502 0.365945 0.005176 -0.000131 10 H 0.004051 0.000770 0.002020 -0.039141 -0.000175 0.000015 11 H -0.006298 0.002369 0.002072 -0.033048 -0.000024 0.000005 12 C -0.029310 -0.024934 0.365868 -0.038513 -0.000131 0.005176 13 H 0.002365 -0.006289 -0.033009 0.002073 0.000006 -0.000024 14 H 0.000771 0.004051 -0.039165 0.002019 0.000015 -0.000175 15 C -0.000117 -0.000110 0.000364 0.000364 -0.000236 -0.000235 16 H -0.000759 -0.000770 0.001405 0.001403 0.001131 0.001127 17 H 0.000462 0.000462 -0.000134 -0.000134 -0.000005 -0.000005 18 O 0.002949 0.003101 -0.032985 -0.000165 -0.000046 0.000096 19 O 0.003090 0.002960 -0.000167 -0.032969 0.000092 -0.000045 20 C -0.036035 -0.021742 0.159178 -0.012632 0.000524 0.000656 21 H 0.001384 0.000176 -0.034841 0.002267 0.000013 -0.000176 22 C -0.021646 -0.036107 -0.012663 0.159054 0.000660 0.000523 23 H 0.000166 0.001387 0.002270 -0.034804 -0.000176 0.000013 7 8 9 10 11 12 1 C 0.006847 -0.036898 -0.024950 0.004051 -0.006298 -0.029310 2 C -0.036896 0.006848 -0.029302 0.000770 0.002369 -0.024934 3 C 0.361980 0.000278 -0.038502 0.002020 0.002072 0.365868 4 C 0.000279 0.361985 0.365945 -0.039141 -0.033048 -0.038513 5 H -0.000140 -0.007365 0.005176 -0.000175 -0.000024 -0.000131 6 H -0.007365 -0.000140 -0.000131 0.000015 0.000005 0.005176 7 H 0.607346 -0.000004 0.005493 -0.000179 -0.000119 -0.051158 8 H -0.000004 0.607335 -0.051167 -0.001371 -0.000894 0.005494 9 C 0.005493 -0.051167 5.085969 0.359026 0.363292 0.334347 10 H -0.000179 -0.001371 0.359026 0.627237 -0.042683 -0.030673 11 H -0.000119 -0.000894 0.363292 -0.042683 0.608975 -0.035455 12 C -0.051158 0.005494 0.334347 -0.030673 -0.035455 5.086161 13 H -0.000901 -0.000119 -0.035428 0.004903 -0.011029 0.363276 14 H -0.001361 -0.000179 -0.030678 -0.012254 0.004908 0.359003 15 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 17 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 18 O 0.001669 -0.000020 0.000257 -0.000005 -0.000001 0.000867 19 O -0.000020 0.001672 0.000865 0.000186 -0.000042 0.000257 20 C -0.014503 0.001635 -0.012969 0.000640 0.000493 -0.025183 21 H -0.000548 -0.000062 0.000141 -0.000584 0.000025 -0.002552 22 C 0.001641 -0.014482 -0.025109 -0.006426 0.002909 -0.012998 23 H -0.000062 -0.000542 -0.002544 0.008620 -0.000343 0.000143 13 14 15 16 17 18 1 C 0.002365 0.000771 -0.000117 -0.000759 0.000462 0.002949 2 C -0.006289 0.004051 -0.000110 -0.000770 0.000462 0.003101 3 C -0.033009 -0.039165 0.000364 0.001405 -0.000134 -0.032985 4 C 0.002073 0.002019 0.000364 0.001403 -0.000134 -0.000165 5 H 0.000006 0.000015 -0.000236 0.001131 -0.000005 -0.000046 6 H -0.000024 -0.000175 -0.000235 0.001127 -0.000005 0.000096 7 H -0.000901 -0.001361 -0.000118 -0.000006 0.000001 0.001669 8 H -0.000119 -0.000179 -0.000118 -0.000006 0.000001 -0.000020 9 C -0.035428 -0.030678 -0.000034 -0.000039 0.000005 0.000257 10 H 0.004903 -0.012254 -0.000011 -0.000003 0.000000 -0.000005 11 H -0.011029 0.004908 0.000001 0.000002 0.000000 -0.000001 12 C 0.363276 0.359003 -0.000034 -0.000039 0.000005 0.000867 13 H 0.608932 -0.042684 0.000001 0.000002 0.000000 -0.000042 14 H -0.042684 0.627283 -0.000011 -0.000003 0.000000 0.000187 15 C 0.000001 -0.000011 4.669279 0.361528 0.355662 0.250655 16 H 0.000002 -0.000003 0.361528 0.626113 -0.059680 -0.044666 17 H 0.000000 0.000000 0.355662 -0.059680 0.620068 -0.037540 18 O -0.000042 0.000187 0.250655 -0.044666 -0.037540 8.234636 19 O -0.000001 -0.000005 0.250621 -0.044666 -0.037533 -0.040877 20 C 0.002912 -0.006424 -0.053354 0.003746 0.004162 0.226600 21 H -0.000343 0.008626 0.005551 -0.000345 0.000066 -0.034817 22 C 0.000494 0.000643 -0.053325 0.003750 0.004156 -0.036305 23 H 0.000025 -0.000587 0.005553 -0.000345 0.000066 0.002059 19 20 21 22 23 1 C 0.003090 -0.036035 0.001384 -0.021646 0.000166 2 C 0.002960 -0.021742 0.000176 -0.036107 0.001387 3 C -0.000167 0.159178 -0.034841 -0.012663 0.002270 4 C -0.032969 -0.012632 0.002267 0.159054 -0.034804 5 H 0.000092 0.000524 0.000013 0.000660 -0.000176 6 H -0.000045 0.000656 -0.000176 0.000523 0.000013 7 H -0.000020 -0.014503 -0.000548 0.001641 -0.000062 8 H 0.001672 0.001635 -0.000062 -0.014482 -0.000542 9 C 0.000865 -0.012969 0.000141 -0.025109 -0.002544 10 H 0.000186 0.000640 -0.000584 -0.006426 0.008620 11 H -0.000042 0.000493 0.000025 0.002909 -0.000343 12 C 0.000257 -0.025183 -0.002552 -0.012998 0.000143 13 H -0.000001 0.002912 -0.000343 0.000494 0.000025 14 H -0.000005 -0.006424 0.008626 0.000643 -0.000587 15 C 0.250621 -0.053354 0.005551 -0.053325 0.005553 16 H -0.044666 0.003746 -0.000345 0.003750 -0.000345 17 H -0.037533 0.004162 0.000066 0.004156 0.000066 18 O -0.040877 0.226600 -0.034817 -0.036305 0.002059 19 O 8.234574 -0.036318 0.002058 0.226617 -0.034810 20 C -0.036318 4.932066 0.367979 0.471461 -0.040680 21 H 0.002058 0.367979 0.562700 -0.040669 -0.001620 22 C 0.226617 0.471461 -0.040669 4.931963 0.367985 23 H -0.034810 -0.040680 -0.001620 0.367985 0.562645 Mulliken charges: 1 1 C -0.105819 2 C -0.105817 3 C -0.157488 4 C -0.157500 5 H 0.121511 6 H 0.121512 7 H 0.128122 8 H 0.128116 9 C -0.269664 10 H 0.126036 11 H 0.144884 12 C -0.269619 13 H 0.144882 14 H 0.126022 15 C 0.208122 16 H 0.151119 17 H 0.149914 18 O -0.495607 19 O -0.495540 20 C 0.087788 21 H 0.165569 22 C 0.087875 23 H 0.165581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015693 2 C 0.015696 3 C -0.029366 4 C -0.029383 9 C 0.001256 12 C 0.001284 15 C 0.509155 18 O -0.495607 19 O -0.495540 20 C 0.253357 22 C 0.253456 APT charges: 1 1 C -0.497373 2 C -0.497420 3 C -0.482288 4 C -0.482042 5 H 0.489222 6 H 0.489265 7 H 0.466538 8 H 0.466472 9 C -0.945998 10 H 0.407895 11 H 0.558066 12 C -0.945830 13 H 0.558162 14 H 0.407735 15 C -0.524123 16 H 0.304369 17 H 0.634413 18 O -0.333046 19 O -0.332978 20 C -0.353957 21 H 0.483387 22 C -0.353656 23 H 0.483187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008151 2 C -0.008155 3 C -0.015750 4 C -0.015570 9 C 0.019963 12 C 0.020068 15 C 0.414660 18 O -0.333046 19 O -0.332978 20 C 0.129430 22 C 0.129532 Electronic spatial extent (au): = 1410.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4381 Y= 0.0000 Z= -0.6644 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6269 YY= -66.2824 ZZ= -62.7781 XY= -0.0023 XZ= 3.8729 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0644 YY= -1.7200 ZZ= 1.7844 XY= -0.0023 XZ= 3.8729 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3699 YYY= 0.0055 ZZZ= -3.1524 XYY= -4.3866 XXY= -0.0075 XXZ= 2.3037 XZZ= 9.7996 YZZ= -0.0026 YYZ= -2.9592 XYZ= -0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6852 YYYY= -455.1746 ZZZZ= -374.2058 XXXY= -0.0343 XXXZ= 9.5924 YYYX= 0.0031 YYYZ= -0.0022 ZZZX= 10.5821 ZZZY= 0.0080 XXYY= -266.3747 XXZZ= -239.5846 YYZZ= -133.2985 XXYZ= -0.0068 YYXZ= 2.6205 ZZXY= 0.0053 N-N= 6.586055673084D+02 E-N=-2.482280415522D+03 KE= 4.957892390546D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163910 29.027136 2 O -19.163886 29.027143 3 O -10.286451 15.889739 4 O -10.242679 15.882573 5 O -10.242143 15.893709 6 O -10.187141 15.884857 7 O -10.187117 15.886166 8 O -10.186832 15.885211 9 O -10.186666 15.891336 10 O -10.168973 15.876891 11 O -10.168464 15.886270 12 O -1.082296 2.281175 13 O -0.993380 2.765544 14 O -0.837188 1.387789 15 O -0.757767 1.701611 16 O -0.738127 1.479142 17 O -0.733940 1.508651 18 O -0.638593 1.878907 19 O -0.608253 1.657804 20 O -0.605050 1.474870 21 O -0.588935 1.404258 22 O -0.528064 1.220336 23 O -0.500995 1.094669 24 O -0.491869 1.131611 25 O -0.473671 1.379766 26 O -0.455838 1.073648 27 O -0.443101 1.579229 28 O -0.425371 1.499281 29 O -0.410447 1.463118 30 O -0.399149 1.225073 31 O -0.392706 1.412701 32 O -0.383720 1.619071 33 O -0.360429 1.478224 34 O -0.355793 1.406895 35 O -0.342288 2.175373 36 O -0.331812 1.831654 37 O -0.323118 1.599982 38 O -0.319420 1.390316 39 O -0.273364 1.543088 40 O -0.198842 1.477108 41 O -0.186872 1.722696 42 V 0.005923 1.530650 43 V 0.019084 1.559271 44 V 0.078065 0.905415 45 V 0.101097 1.301778 46 V 0.106983 1.765974 47 V 0.113317 0.960065 48 V 0.129694 1.412922 49 V 0.136536 1.020817 50 V 0.141433 1.650346 51 V 0.145589 1.326907 52 V 0.165781 1.506679 53 V 0.171158 1.266018 54 V 0.177469 2.081420 55 V 0.186057 1.325563 56 V 0.194000 1.257327 57 V 0.201054 1.189906 58 V 0.204906 1.858144 59 V 0.242638 1.294914 60 V 0.243554 1.344094 61 V 0.246197 1.479806 62 V 0.309023 1.659787 63 V 0.313264 1.479074 64 V 0.327758 1.970011 65 V 0.360815 2.360408 66 V 0.434723 1.985485 67 V 0.467526 1.773500 68 V 0.477456 1.914309 69 V 0.497664 1.772880 70 V 0.506197 2.037435 71 V 0.524938 2.185349 72 V 0.535788 2.539166 73 V 0.537515 1.838443 74 V 0.567292 1.920605 75 V 0.568556 2.043415 76 V 0.577413 1.970576 77 V 0.583409 2.334036 78 V 0.604427 2.045836 79 V 0.641439 2.022162 80 V 0.652262 2.614631 81 V 0.659455 2.489543 82 V 0.688212 2.482716 83 V 0.702197 2.264554 84 V 0.726632 2.406862 85 V 0.744895 2.523289 86 V 0.774371 2.631566 87 V 0.775933 2.353627 88 V 0.801075 2.692946 89 V 0.816231 2.476439 90 V 0.837230 2.554604 91 V 0.837940 2.585422 92 V 0.848576 2.555733 93 V 0.848754 2.769625 94 V 0.863244 2.746253 95 V 0.864890 2.527223 96 V 0.880535 2.371469 97 V 0.884233 2.798421 98 V 0.892379 2.699221 99 V 0.893257 2.452229 100 V 0.907809 2.747581 101 V 0.938239 2.572473 102 V 0.944838 2.524094 103 V 0.954401 2.755052 104 V 0.962550 2.530444 105 V 0.982526 2.441179 106 V 1.029867 2.690089 107 V 1.064489 2.450891 108 V 1.086284 2.994291 109 V 1.122024 2.877477 110 V 1.144922 2.503116 111 V 1.147198 2.553888 112 V 1.196608 2.585987 113 V 1.224675 2.451376 114 V 1.231799 2.876153 115 V 1.245464 2.478936 116 V 1.297358 2.511330 117 V 1.344877 2.607520 118 V 1.374654 3.124293 119 V 1.431256 2.578086 120 V 1.440138 2.656589 121 V 1.463601 2.576185 122 V 1.476351 2.705726 123 V 1.480462 2.654409 124 V 1.543885 2.793763 125 V 1.580765 2.915853 126 V 1.633095 2.802683 127 V 1.652822 2.866649 128 V 1.657435 2.802526 129 V 1.710517 2.860727 130 V 1.726759 2.975219 131 V 1.756265 2.871064 132 V 1.763778 3.101101 133 V 1.787097 3.000141 134 V 1.854111 3.079390 135 V 1.867170 3.244011 136 V 1.890490 3.359168 137 V 1.904267 3.244846 138 V 1.937037 3.850796 139 V 1.971145 3.351447 140 V 1.985206 3.390101 141 V 1.994306 3.627081 142 V 2.017021 3.348519 143 V 2.027805 3.710274 144 V 2.029057 3.573632 145 V 2.070544 3.515290 146 V 2.094941 3.415785 147 V 2.120236 3.509911 148 V 2.152078 3.659977 149 V 2.172380 3.668762 150 V 2.198719 3.524752 151 V 2.241634 3.550319 152 V 2.248925 3.642933 153 V 2.288186 3.667226 154 V 2.297497 3.636243 155 V 2.319332 3.622438 156 V 2.328113 3.671484 157 V 2.367127 3.732903 158 V 2.406998 3.698396 159 V 2.410541 3.830586 160 V 2.447999 3.862672 161 V 2.458525 3.838788 162 V 2.462226 3.861166 163 V 2.515078 3.921218 164 V 2.548439 4.010658 165 V 2.594699 4.321012 166 V 2.632896 4.380296 167 V 2.658524 4.255628 168 V 2.685540 4.264945 169 V 2.695467 4.394582 170 V 2.700899 4.328683 171 V 2.735149 4.248700 172 V 2.755496 4.280739 173 V 2.839762 4.447262 174 V 2.853334 4.627156 175 V 2.869594 4.634601 176 V 2.939308 4.756099 177 V 3.125320 4.954283 178 V 3.132992 4.821422 179 V 4.015974 10.859584 180 V 4.118460 10.602706 181 V 4.151384 10.153240 182 V 4.247222 10.260184 183 V 4.287193 10.375227 184 V 4.390021 10.568997 185 V 4.421301 10.507607 186 V 4.464753 10.424792 187 V 4.521903 10.546723 188 V 4.645712 10.712690 189 V 4.892700 11.636650 Total kinetic energy from orbitals= 4.957892390546D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.798 0.009 173.590 -16.430 0.012 165.691 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 -0.004950953 0.015277176 0.013712441 2 6 -0.004974023 -0.015265920 0.013718998 3 6 0.011011817 -0.001633201 -0.018292624 4 6 0.011010952 0.001651371 -0.018299088 5 1 0.001478826 -0.000387745 -0.000141740 6 1 0.001482849 0.000386500 -0.000141302 7 1 -0.001653211 0.000145144 0.003608563 8 1 -0.001651534 -0.000163218 0.003613432 9 6 -0.014062318 -0.008914175 -0.000088653 10 1 0.000769008 -0.000220903 0.004949966 11 1 0.005670997 0.002512962 -0.003761998 12 6 -0.014047999 0.008927228 -0.000100179 13 1 0.005673781 -0.002519464 -0.003749310 14 1 0.000771234 0.000225742 0.004946824 15 6 -0.022874643 0.000012448 -0.021295926 16 1 0.008500262 -0.000001666 -0.002825797 17 1 0.000562448 -0.000004310 0.007628942 18 8 0.003979932 -0.018080756 -0.000474062 19 8 0.004010234 0.018072208 -0.000459758 20 6 0.004297826 0.014656864 0.020475471 21 1 0.000341503 -0.003919063 -0.011745820 22 6 0.004290479 -0.014668257 0.020495062 23 1 0.000362534 0.003911036 -0.011773444 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874643 RMS 0.009302025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480344 RMS 0.003592248 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 --- -0.04160 0.00022 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02904 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05194 0.05538 0.07204 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18653 0.19124 Eigenvalues --- 0.23561 0.25504 0.25894 0.26150 0.28652 Eigenvalues --- 0.29814 0.29993 0.30414 0.31516 0.31911 Eigenvalues --- 0.32178 0.32741 0.33971 0.35269 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38792 0.39130 Eigenvalues --- 0.41549 0.41730 0.43889 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.55211 0.55173 0.18630 -0.18624 -0.14237 D73 R24 D12 D6 D15 1 0.14225 -0.13193 -0.12184 0.12182 -0.12042 RFO step: Lambda0=4.227270220D-03 Lambda=-1.19690610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930961 RMS(Int)= 0.00049748 Iteration 2 RMS(Cart)= 0.00048943 RMS(Int)= 0.00016110 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.01158 0.00000 0.00278 0.00249 2.66314 R2 2.62350 0.01194 0.00000 -0.00446 -0.00460 2.61890 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R4 2.62361 0.01193 0.00000 -0.00450 -0.00464 2.61897 R5 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R7 2.85373 0.00361 0.00000 0.00561 0.00556 2.85929 R8 4.04694 0.00082 0.00000 0.18379 0.18391 4.23085 R9 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R10 2.85363 0.00362 0.00000 0.00566 0.00561 2.85925 R11 4.04875 0.00083 0.00000 0.18342 0.18354 4.23230 R12 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R13 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R14 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R18 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R19 2.74586 -0.01547 0.00000 -0.04367 -0.04346 2.70239 R20 2.74594 -0.01548 0.00000 -0.04371 -0.04351 2.70243 R21 2.66737 -0.00893 0.00000 -0.03082 -0.03090 2.63647 R22 2.66718 -0.00892 0.00000 -0.03074 -0.03082 2.63636 R23 2.02819 0.00528 0.00000 0.00883 0.00883 2.03702 R24 2.64436 0.00249 0.00000 -0.02288 -0.02272 2.62163 R25 2.02809 0.00530 0.00000 0.00888 0.00888 2.03697 A1 2.06026 -0.00029 0.00000 0.00497 0.00481 2.06507 A2 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A3 2.10993 -0.00012 0.00000 -0.00752 -0.00761 2.10233 A4 2.06023 -0.00030 0.00000 0.00495 0.00479 2.06502 A5 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09470 A6 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A7 2.09649 -0.00077 0.00000 -0.00751 -0.00766 2.08883 A8 2.09442 0.00006 0.00000 0.00591 0.00606 2.10048 A9 1.70250 0.00252 0.00000 0.00313 0.00315 1.70564 A10 2.01601 -0.00079 0.00000 0.00427 0.00426 2.02027 A11 1.71226 0.00002 0.00000 0.00307 0.00326 1.71552 A12 1.66245 0.00102 0.00000 -0.01272 -0.01288 1.64957 A13 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A14 2.09445 0.00006 0.00000 0.00586 0.00601 2.10046 A15 1.70219 0.00252 0.00000 0.00321 0.00322 1.70541 A16 2.01610 -0.00078 0.00000 0.00427 0.00426 2.02036 A17 1.71218 0.00001 0.00000 0.00312 0.00330 1.71548 A18 1.66221 0.00102 0.00000 -0.01262 -0.01279 1.64943 A19 1.93901 -0.00149 0.00000 -0.00836 -0.00829 1.93071 A20 1.87866 0.00170 0.00000 0.00323 0.00329 1.88194 A21 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.83857 -0.00054 0.00000 -0.00059 -0.00061 1.83796 A23 1.92719 0.00171 0.00000 0.00916 0.00914 1.93634 A24 1.90598 0.00023 0.00000 -0.00329 -0.00315 1.90284 A25 1.96888 -0.00150 0.00000 -0.00030 -0.00051 1.96837 A26 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A27 1.93897 -0.00149 0.00000 -0.00837 -0.00829 1.93068 A28 1.90603 0.00023 0.00000 -0.00330 -0.00316 1.90287 A29 1.92716 0.00171 0.00000 0.00917 0.00916 1.93632 A30 1.83852 -0.00054 0.00000 -0.00056 -0.00058 1.83794 A31 2.03078 -0.00764 0.00000 -0.07379 -0.07370 1.95708 A32 1.89744 0.00171 0.00000 0.01534 0.01503 1.91247 A33 1.89739 0.00171 0.00000 0.01535 0.01504 1.91243 A34 1.88614 0.00076 0.00000 0.01878 0.01839 1.90453 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A36 1.85871 0.00364 0.00000 0.01217 0.01207 1.87078 A37 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A38 1.86975 0.00119 0.00000 -0.00281 -0.00282 1.86693 A39 1.77904 0.00558 0.00000 0.01670 0.01662 1.79566 A40 1.53386 0.00224 0.00000 0.00103 0.00019 1.53405 A41 1.88262 -0.00060 0.00000 -0.00883 -0.00861 1.87400 A42 1.94712 0.00303 0.00000 0.03843 0.03856 1.98568 A43 1.90613 -0.00307 0.00000 -0.00136 -0.00144 1.90468 A44 2.29927 -0.00319 0.00000 -0.03803 -0.03812 2.26115 A45 1.77861 0.00559 0.00000 0.01681 0.01672 1.79534 A46 1.88248 -0.00063 0.00000 -0.00888 -0.00866 1.87382 A47 1.53307 0.00226 0.00000 0.00134 0.00050 1.53357 A48 1.90627 -0.00306 0.00000 -0.00137 -0.00145 1.90482 A49 1.94739 0.00302 0.00000 0.03834 0.03846 1.98585 A50 2.29960 -0.00319 0.00000 -0.03813 -0.03821 2.26139 D1 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00031 D2 -2.95195 0.00155 0.00000 0.02838 0.02850 -2.92344 D3 2.95144 -0.00154 0.00000 -0.02830 -0.02842 2.92302 D4 -0.00018 0.00000 0.00000 0.00007 0.00006 -0.00012 D5 2.95034 0.00061 0.00000 0.01028 0.01023 2.96058 D6 -0.61836 -0.00354 0.00000 0.01818 0.01815 -0.60021 D7 1.13612 -0.00078 0.00000 0.00667 0.00646 1.14258 D8 0.00006 0.00214 0.00000 0.03819 0.03819 0.03825 D9 2.71454 -0.00202 0.00000 0.04609 0.04610 2.76065 D10 -1.81417 0.00075 0.00000 0.03458 0.03442 -1.77975 D11 -2.95078 -0.00061 0.00000 -0.01008 -0.01003 -2.96081 D12 0.61863 0.00355 0.00000 -0.01821 -0.01818 0.60046 D13 -1.13630 0.00079 0.00000 -0.00655 -0.00635 -1.14265 D14 -0.00062 -0.00214 0.00000 -0.03804 -0.03804 -0.03866 D15 -2.71440 0.00202 0.00000 -0.04617 -0.04618 -2.76058 D16 1.81386 -0.00074 0.00000 -0.03451 -0.03436 1.77950 D17 -0.58832 -0.00301 0.00000 0.01894 0.01886 -0.56946 D18 1.51565 -0.00251 0.00000 0.01679 0.01680 1.53245 D19 -2.76304 -0.00297 0.00000 0.01353 0.01357 -2.74947 D20 2.96220 0.00097 0.00000 0.01398 0.01386 2.97606 D21 -1.21702 0.00147 0.00000 0.01184 0.01180 -1.20521 D22 0.78748 0.00100 0.00000 0.00857 0.00857 0.79605 D23 1.18930 0.00059 0.00000 0.01614 0.01594 1.20524 D24 -2.98992 0.00109 0.00000 0.01400 0.01388 -2.97604 D25 -0.98542 0.00062 0.00000 0.01073 0.01065 -0.97477 D26 -1.00629 0.00050 0.00000 -0.00645 -0.00621 -1.01250 D27 -2.95402 -0.00331 0.00000 -0.04671 -0.04666 -3.00068 D28 0.99961 -0.00063 0.00000 -0.00377 -0.00366 0.99594 D29 1.12330 0.00034 0.00000 -0.01272 -0.01257 1.11073 D30 -0.82442 -0.00347 0.00000 -0.05298 -0.05302 -0.87745 D31 3.12920 -0.00079 0.00000 -0.01004 -0.01003 3.11917 D32 -3.12241 -0.00025 0.00000 -0.01042 -0.01030 -3.13271 D33 1.21305 -0.00407 0.00000 -0.05069 -0.05075 1.16230 D34 -1.11652 -0.00138 0.00000 -0.00774 -0.00775 -1.12427 D35 2.76355 0.00297 0.00000 -0.01350 -0.01354 2.75001 D36 -1.51511 0.00251 0.00000 -0.01678 -0.01679 -1.53190 D37 0.58876 0.00301 0.00000 -0.01889 -0.01881 0.56994 D38 -0.78629 -0.00101 0.00000 -0.00877 -0.00877 -0.79506 D39 1.21824 -0.00147 0.00000 -0.01205 -0.01202 1.20623 D40 -2.96108 -0.00097 0.00000 -0.01416 -0.01404 -2.97512 D41 0.98643 -0.00063 0.00000 -0.01084 -0.01076 0.97567 D42 2.99096 -0.00109 0.00000 -0.01412 -0.01400 2.97696 D43 -1.18836 -0.00059 0.00000 -0.01623 -0.01603 -1.20439 D44 1.00681 -0.00050 0.00000 0.00647 0.00623 1.01304 D45 -0.99900 0.00063 0.00000 0.00377 0.00367 -0.99533 D46 2.95463 0.00331 0.00000 0.04668 0.04663 3.00126 D47 -1.12283 -0.00034 0.00000 0.01275 0.01261 -1.11022 D48 -3.12864 0.00079 0.00000 0.01006 0.01004 -3.11860 D49 0.82498 0.00347 0.00000 0.05297 0.05301 0.87800 D50 3.12285 0.00025 0.00000 0.01043 0.01031 3.13316 D51 1.11704 0.00137 0.00000 0.00773 0.00774 1.12478 D52 -1.21252 0.00406 0.00000 0.05064 0.05071 -1.16181 D53 -0.00035 0.00000 0.00000 -0.00004 -0.00004 -0.00039 D54 -2.08863 -0.00133 0.00000 -0.00162 -0.00166 -2.09029 D55 2.18081 -0.00177 0.00000 -0.00420 -0.00427 2.17654 D56 -2.18159 0.00176 0.00000 0.00413 0.00420 -2.17738 D57 2.01332 0.00044 0.00000 0.00255 0.00259 2.01590 D58 -0.00042 0.00000 0.00000 -0.00003 -0.00003 -0.00045 D59 2.08781 0.00132 0.00000 0.00159 0.00163 2.08944 D60 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00047 D61 -2.01421 -0.00044 0.00000 -0.00257 -0.00260 -2.01682 D62 -1.88861 -0.00396 0.00000 -0.05229 -0.05251 -1.94112 D63 2.17583 0.00393 0.00000 0.01697 0.01725 2.19308 D64 0.15298 0.00084 0.00000 -0.02013 -0.02014 0.13285 D65 1.88874 0.00396 0.00000 0.05224 0.05246 1.94119 D66 -2.17576 -0.00393 0.00000 -0.01702 -0.01729 -2.19305 D67 -0.15289 -0.00084 0.00000 0.02008 0.02009 -0.13280 D68 1.89174 0.00061 0.00000 0.01101 0.01109 1.90283 D69 -2.77772 0.00602 0.00000 0.02768 0.02776 -2.74996 D70 -0.09680 -0.00019 0.00000 0.01355 0.01346 -0.08335 D71 -1.89167 -0.00058 0.00000 -0.01087 -0.01095 -1.90263 D72 0.09656 0.00019 0.00000 -0.01342 -0.01332 0.08324 D73 2.77877 -0.00602 0.00000 -0.02787 -0.02796 2.75081 D74 -0.00035 0.00000 0.00000 0.00002 0.00002 -0.00034 D75 -1.92008 -0.00473 0.00000 -0.01448 -0.01443 -1.93451 D76 1.80715 0.00091 0.00000 -0.02774 -0.02741 1.77975 D77 1.91988 0.00474 0.00000 0.01441 0.01436 1.93424 D78 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00007 D79 -2.55580 0.00564 0.00000 -0.01334 -0.01306 -2.56886 D80 -1.80897 -0.00089 0.00000 0.02816 0.02783 -1.78114 D81 2.55449 -0.00563 0.00000 0.01366 0.01338 2.56787 D82 -0.00146 0.00001 0.00000 0.00040 0.00040 -0.00106 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.191071 0.001800 NO RMS Displacement 0.039265 0.001200 NO Predicted change in Energy=-3.999071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346081 0.850778 0.027867 2 6 0 0.346169 2.260053 0.028095 3 6 0 -0.029094 2.917663 -1.132698 4 6 0 -0.029600 0.193548 -1.132966 5 1 0 0.822898 0.306834 0.839294 6 1 0 0.822949 2.803690 0.839743 7 1 0 0.122591 3.992621 -1.216469 8 1 0 0.122094 -0.881357 -1.217261 9 6 0 -1.095821 0.779658 -2.032390 10 1 0 -0.999033 0.386259 -3.055398 11 1 0 -2.074225 0.420737 -1.674013 12 6 0 -1.095347 2.332100 -2.032482 13 1 0 -2.073682 2.691692 -1.674610 14 1 0 -0.997856 2.725304 -3.055504 15 6 0 3.444488 1.555111 -1.178957 16 1 0 3.341107 1.554568 -0.087011 17 1 0 4.496402 1.555088 -1.495028 18 8 0 2.792384 2.706422 -1.721426 19 8 0 2.792020 0.404517 -1.722559 20 6 0 1.675378 2.249655 -2.421525 21 1 0 1.323491 2.936512 -3.174099 22 6 0 1.675248 0.862347 -2.422216 23 1 0 1.322513 0.176127 -3.174935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409275 0.000000 3 C 2.399934 1.385899 0.000000 4 C 1.385864 2.399939 2.724115 0.000000 5 H 1.087034 2.168035 3.380987 2.151603 0.000000 6 H 2.168043 1.087029 2.151625 3.381014 2.496855 7 H 3.386665 2.144928 1.088834 3.803037 4.278039 8 H 2.144948 3.386676 3.802967 1.088824 2.476357 9 C 2.515711 2.918305 2.553119 1.513049 3.485917 10 H 3.395826 3.850793 3.323486 2.161639 4.300508 11 H 2.989852 3.484044 3.272647 2.127167 3.837058 12 C 2.918402 2.515778 1.513073 2.553106 4.003557 13 H 3.484630 2.990183 2.127221 3.272976 4.516352 14 H 3.850609 3.395798 2.161639 3.323170 4.932909 15 C 3.398917 3.399044 3.731549 3.731656 3.536137 16 H 3.078749 3.079060 3.782822 3.782599 2.959097 17 H 4.476653 4.476752 4.740043 4.740208 4.527894 18 O 3.533814 3.040401 2.889977 3.824188 4.024200 19 O 3.040684 3.534118 3.823941 2.890271 3.232658 20 C 3.118238 2.787032 2.238869 2.965622 3.890272 21 H 3.944389 3.415670 2.448910 3.677082 4.824222 22 C 2.787423 3.118343 2.965125 2.239635 3.416510 23 H 3.415629 3.944034 3.676085 2.449113 4.047313 6 7 8 9 10 6 H 0.000000 7 H 2.476301 0.000000 8 H 4.278087 4.873978 0.000000 9 C 4.003440 3.531768 2.215113 0.000000 10 H 4.933124 4.200660 2.498505 1.100307 0.000000 11 H 4.515645 4.218258 2.593818 1.102058 1.750843 12 C 3.485962 2.215080 3.531721 1.552442 2.200439 13 H 3.837315 2.593439 4.218682 2.177175 2.894212 14 H 4.300514 2.498708 4.200170 2.200431 2.339045 15 C 3.536462 4.120420 4.120211 4.684451 4.963076 16 H 2.959779 4.192686 4.192044 4.906253 5.386379 17 H 4.528180 5.014916 5.014776 5.671244 5.831013 18 O 3.232293 3.006174 4.500754 4.350547 4.640849 19 O 4.024756 4.500718 3.006210 3.918168 4.018566 20 C 3.416059 2.627021 3.696779 3.160991 3.320620 21 H 4.047111 2.527814 4.455187 3.436363 3.451376 22 C 3.890450 3.696375 2.627681 2.799577 2.789150 23 H 4.824033 4.454327 2.528194 2.741898 2.334100 11 12 13 14 15 11 H 0.000000 12 C 2.177157 0.000000 13 H 2.270955 1.102052 0.000000 14 H 2.894497 1.100312 1.750828 0.000000 15 C 5.655800 4.684262 5.655766 4.962378 0.000000 16 H 5.755864 4.906275 5.756167 5.386016 1.096829 17 H 6.670227 5.671001 6.670091 5.830211 1.098373 18 O 5.376848 3.918077 4.866314 4.018214 1.430045 19 O 4.866515 4.350086 5.376665 4.639607 1.430064 20 C 4.238306 2.799119 3.848211 2.788252 2.270708 21 H 4.485962 2.742148 3.721450 2.333951 3.222962 22 C 3.848815 3.160421 4.237912 3.319209 2.270644 23 H 3.721617 3.435035 4.484773 3.449157 3.223089 16 17 18 19 20 16 H 0.000000 17 H 1.821323 0.000000 18 O 2.073445 2.068937 0.000000 19 O 2.073434 2.068937 2.301905 0.000000 20 C 2.950890 3.049425 1.395162 2.267151 0.000000 21 H 3.938356 3.846423 2.078664 3.267191 1.077944 22 C 2.950836 3.049340 2.267093 1.395101 1.387308 23 H 3.938286 3.846712 3.267354 2.078704 2.234203 21 22 23 21 H 0.000000 22 C 2.234104 0.000000 23 H 2.760385 1.077918 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700276 -0.704696 1.465532 2 6 0 -0.700267 0.704579 1.465584 3 6 0 -1.042073 1.362024 0.294409 4 6 0 -1.042430 -1.362091 0.294471 5 1 0 -0.246930 -1.248512 2.290386 6 1 0 -0.247021 1.248343 2.290521 7 1 0 -0.888099 2.436980 0.214894 8 1 0 -0.888322 -2.436998 0.214703 9 6 0 -2.082411 -0.776152 -0.635277 10 1 0 -1.956263 -1.169673 -1.655034 11 1 0 -3.070685 -1.135082 -0.305101 12 6 0 -2.082014 0.776290 -0.635552 13 1 0 -3.070242 1.135872 -0.305969 14 1 0 -1.955204 1.169372 -1.655401 15 6 0 2.431475 -0.000343 0.348099 16 1 0 2.296778 -0.000755 1.436625 17 1 0 3.492033 -0.000347 0.062368 18 8 0 1.795161 1.150864 -0.213020 19 8 0 1.794948 -1.151040 -0.213872 20 6 0 0.698745 0.693949 -0.944851 21 1 0 0.368581 1.380692 -1.707307 22 6 0 0.698707 -0.693359 -0.945370 23 1 0 0.367770 -1.379693 -1.707823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376239 1.0404585 0.9659927 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9174121767 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= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000064 0.013848 -0.000024 Ang= 1.59 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489123073 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -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 -0.002922665 0.004714443 0.004938190 2 6 -0.002930378 -0.004712901 0.004940960 3 6 0.004617741 -0.000720890 -0.006817090 4 6 0.004623555 0.000732751 -0.006824526 5 1 0.000908188 -0.000056777 -0.000292926 6 1 0.000909903 0.000056507 -0.000293230 7 1 -0.000906601 0.000169341 0.001926217 8 1 -0.000908689 -0.000174987 0.001930231 9 6 -0.004729141 -0.002878581 0.000225962 10 1 0.000435020 -0.000033512 0.001382129 11 1 0.001479575 0.000604706 -0.001116257 12 6 -0.004724896 0.002882463 0.000219814 13 1 0.001480640 -0.000607759 -0.001111661 14 1 0.000435220 0.000035877 0.001382067 15 6 -0.005963404 0.000004270 -0.006586653 16 1 0.002965928 -0.000000118 -0.000670985 17 1 0.000465905 -0.000001461 0.002490235 18 8 0.001787606 -0.004432786 -0.000187731 19 8 0.001795505 0.004430789 -0.000187805 20 6 0.000446544 0.006641441 0.006951990 21 1 0.000145857 -0.002436421 -0.004626550 22 6 0.000424772 -0.006651568 0.006966810 23 1 0.000163815 0.002435174 -0.004639191 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966810 RMS 0.003212633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897644 RMS 0.001175365 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 --- -0.04019 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02882 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07202 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19103 Eigenvalues --- 0.23559 0.25516 0.25893 0.26143 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31516 0.31911 Eigenvalues --- 0.32140 0.32741 0.33971 0.35269 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38792 0.39128 Eigenvalues --- 0.41547 0.41746 0.43870 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.55924 0.55893 0.17955 -0.17951 -0.14574 D73 R24 D12 D6 D15 1 0.14565 -0.12718 -0.11962 0.11960 -0.11607 RFO step: Lambda0=5.933221833D-04 Lambda=-2.36920622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506529 RMS(Int)= 0.00048860 Iteration 2 RMS(Cart)= 0.00053795 RMS(Int)= 0.00009799 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00349 0.00000 0.00357 0.00347 2.66662 R2 2.61890 0.00390 0.00000 -0.00444 -0.00449 2.61442 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61897 0.00390 0.00000 -0.00454 -0.00459 2.61438 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R7 2.85929 0.00122 0.00000 0.00294 0.00293 2.86223 R8 4.23085 0.00084 0.00000 0.11151 0.11154 4.34239 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 2.85925 0.00122 0.00000 0.00300 0.00299 2.86224 R11 4.23230 0.00084 0.00000 0.10979 0.10982 4.34212 R12 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R13 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R14 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R15 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R16 2.07929 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R17 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R18 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70239 -0.00359 0.00000 -0.01185 -0.01181 2.69059 R20 2.70243 -0.00359 0.00000 -0.01193 -0.01189 2.69054 R21 2.63647 -0.00146 0.00000 -0.01148 -0.01150 2.62497 R22 2.63636 -0.00146 0.00000 -0.01130 -0.01132 2.62504 R23 2.03702 0.00163 0.00000 0.00456 0.00456 2.04158 R24 2.62163 0.00191 0.00000 -0.00997 -0.00990 2.61173 R25 2.03697 0.00164 0.00000 0.00462 0.00462 2.04159 A1 2.06507 -0.00011 0.00000 0.00314 0.00308 2.06815 A2 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A3 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A4 2.06502 -0.00011 0.00000 0.00321 0.00315 2.06817 A5 2.09470 0.00005 0.00000 -0.00334 -0.00352 2.09117 A6 2.10232 -0.00008 0.00000 -0.00574 -0.00590 2.09642 A7 2.08883 -0.00032 0.00000 -0.00965 -0.00975 2.07908 A8 2.10048 -0.00010 0.00000 0.00317 0.00323 2.10371 A9 1.70564 0.00112 0.00000 0.00223 0.00226 1.70791 A10 2.02027 -0.00020 0.00000 0.00409 0.00413 2.02440 A11 1.71552 0.00007 0.00000 0.01323 0.01331 1.72883 A12 1.64957 0.00032 0.00000 -0.00926 -0.00934 1.64023 A13 2.08893 -0.00032 0.00000 -0.00975 -0.00985 2.07907 A14 2.10046 -0.00011 0.00000 0.00308 0.00314 2.10360 A15 1.70541 0.00112 0.00000 0.00257 0.00259 1.70801 A16 2.02036 -0.00020 0.00000 0.00402 0.00405 2.02441 A17 1.71548 0.00006 0.00000 0.01329 0.01338 1.72887 A18 1.64943 0.00032 0.00000 -0.00900 -0.00908 1.64035 A19 1.93071 -0.00058 0.00000 -0.00583 -0.00580 1.92492 A20 1.88194 0.00060 0.00000 0.00303 0.00306 1.88500 A21 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A22 1.83796 -0.00014 0.00000 0.00030 0.00029 1.83825 A23 1.93634 0.00054 0.00000 0.00174 0.00174 1.93807 A24 1.90284 0.00005 0.00000 0.00066 0.00070 1.90354 A25 1.96837 -0.00044 0.00000 0.00028 0.00019 1.96856 A26 1.88199 0.00060 0.00000 0.00302 0.00304 1.88504 A27 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A28 1.90287 0.00005 0.00000 0.00063 0.00066 1.90353 A29 1.93632 0.00054 0.00000 0.00176 0.00176 1.93808 A30 1.83794 -0.00013 0.00000 0.00029 0.00028 1.83822 A31 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A32 1.91247 0.00062 0.00000 0.00439 0.00443 1.91690 A33 1.91243 0.00062 0.00000 0.00447 0.00451 1.91694 A34 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A35 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A36 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A37 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A38 1.86693 0.00056 0.00000 -0.00230 -0.00275 1.86418 A39 1.79566 0.00236 0.00000 0.01197 0.01197 1.80763 A40 1.53405 0.00094 0.00000 0.00979 0.00941 1.54346 A41 1.87400 -0.00033 0.00000 -0.00538 -0.00532 1.86869 A42 1.98568 0.00117 0.00000 0.02814 0.02809 2.01377 A43 1.90468 -0.00104 0.00000 0.00236 0.00223 1.90692 A44 2.26115 -0.00151 0.00000 -0.03770 -0.03767 2.22349 A45 1.79534 0.00236 0.00000 0.01217 0.01217 1.80751 A46 1.87382 -0.00034 0.00000 -0.00505 -0.00498 1.86884 A47 1.53357 0.00095 0.00000 0.01047 0.01012 1.54369 A48 1.90482 -0.00104 0.00000 0.00221 0.00207 1.90689 A49 1.98585 0.00117 0.00000 0.02795 0.02788 2.01373 A50 2.26139 -0.00151 0.00000 -0.03803 -0.03800 2.22339 D1 -0.00031 0.00000 0.00000 0.00024 0.00024 -0.00007 D2 -2.92344 0.00073 0.00000 0.03081 0.03086 -2.89258 D3 2.92302 -0.00073 0.00000 -0.03048 -0.03054 2.89248 D4 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D5 2.96058 0.00040 0.00000 0.01809 0.01802 2.97860 D6 -0.60021 -0.00134 0.00000 0.01182 0.01181 -0.58839 D7 1.14258 -0.00029 0.00000 0.00350 0.00342 1.14600 D8 0.03825 0.00112 0.00000 0.04863 0.04858 0.08683 D9 2.76065 -0.00062 0.00000 0.04236 0.04237 2.80302 D10 -1.77975 0.00043 0.00000 0.03404 0.03398 -1.74577 D11 -2.96081 -0.00040 0.00000 -0.01773 -0.01767 -2.97847 D12 0.60046 0.00134 0.00000 -0.01221 -0.01220 0.58825 D13 -1.14265 0.00029 0.00000 -0.00340 -0.00332 -1.14597 D14 -0.03866 -0.00112 0.00000 -0.04812 -0.04807 -0.08673 D15 -2.76058 0.00062 0.00000 -0.04260 -0.04261 -2.80319 D16 1.77950 -0.00043 0.00000 -0.03379 -0.03373 1.74577 D17 -0.56946 -0.00117 0.00000 0.01238 0.01236 -0.55710 D18 1.53245 -0.00098 0.00000 0.01538 0.01537 1.54782 D19 -2.74947 -0.00111 0.00000 0.01435 0.01435 -2.73511 D20 2.97606 0.00053 0.00000 0.02086 0.02085 2.99692 D21 -1.20521 0.00072 0.00000 0.02386 0.02387 -1.18135 D22 0.79605 0.00059 0.00000 0.02284 0.02285 0.81891 D23 1.20524 0.00032 0.00000 0.00996 0.00991 1.21514 D24 -2.97604 0.00051 0.00000 0.01296 0.01292 -2.96312 D25 -0.97477 0.00039 0.00000 0.01194 0.01191 -0.96287 D26 -1.01250 -0.00004 0.00000 -0.00868 -0.00851 -1.02101 D27 -3.00068 -0.00161 0.00000 -0.04062 -0.04062 -3.04130 D28 0.99594 -0.00027 0.00000 -0.00277 -0.00274 0.99320 D29 1.11073 -0.00007 0.00000 -0.01486 -0.01470 1.09602 D30 -0.87745 -0.00164 0.00000 -0.04680 -0.04681 -0.92426 D31 3.11917 -0.00030 0.00000 -0.00895 -0.00893 3.11024 D32 -3.13271 -0.00020 0.00000 -0.01041 -0.01028 3.14019 D33 1.16230 -0.00176 0.00000 -0.04234 -0.04239 1.11991 D34 -1.12427 -0.00043 0.00000 -0.00449 -0.00451 -1.12877 D35 2.75001 0.00111 0.00000 -0.01418 -0.01418 2.73582 D36 -1.53190 0.00098 0.00000 -0.01520 -0.01519 -1.54709 D37 0.56994 0.00117 0.00000 -0.01216 -0.01213 0.55781 D38 -0.79506 -0.00059 0.00000 -0.02339 -0.02341 -0.81846 D39 1.20623 -0.00072 0.00000 -0.02440 -0.02441 1.18181 D40 -2.97512 -0.00053 0.00000 -0.02136 -0.02136 -2.99647 D41 0.97567 -0.00039 0.00000 -0.01230 -0.01227 0.96340 D42 2.97696 -0.00052 0.00000 -0.01331 -0.01327 2.96368 D43 -1.20439 -0.00033 0.00000 -0.01027 -0.01022 -1.21461 D44 1.01304 0.00004 0.00000 0.00864 0.00847 1.02151 D45 -0.99533 0.00027 0.00000 0.00268 0.00264 -0.99269 D46 3.00126 0.00161 0.00000 0.04054 0.04053 3.04179 D47 -1.11022 0.00007 0.00000 0.01482 0.01466 -1.09556 D48 -3.11860 0.00030 0.00000 0.00886 0.00884 -3.10976 D49 0.87800 0.00164 0.00000 0.04672 0.04673 0.92473 D50 3.13316 0.00019 0.00000 0.01038 0.01026 -3.13977 D51 1.12478 0.00043 0.00000 0.00442 0.00443 1.12922 D52 -1.16181 0.00176 0.00000 0.04228 0.04232 -1.11949 D53 -0.00039 0.00000 0.00000 -0.00008 -0.00008 -0.00046 D54 -2.09029 -0.00051 0.00000 -0.00448 -0.00448 -2.09477 D55 2.17654 -0.00068 0.00000 -0.00619 -0.00621 2.17033 D56 -2.17738 0.00068 0.00000 0.00609 0.00611 -2.17127 D57 2.01590 0.00017 0.00000 0.00169 0.00170 2.01760 D58 -0.00045 0.00000 0.00000 -0.00003 -0.00003 -0.00048 D59 2.08944 0.00051 0.00000 0.00436 0.00436 2.09380 D60 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D61 -2.01682 -0.00017 0.00000 -0.00176 -0.00177 -2.01859 D62 -1.94112 -0.00148 0.00000 -0.06298 -0.06297 -2.00409 D63 2.19308 0.00124 0.00000 -0.02885 -0.02881 2.16427 D64 0.13285 0.00015 0.00000 -0.05054 -0.05054 0.08231 D65 1.94119 0.00148 0.00000 0.06276 0.06275 2.00394 D66 -2.19305 -0.00124 0.00000 0.02869 0.02865 -2.16439 D67 -0.13280 -0.00015 0.00000 0.05038 0.05037 -0.08243 D68 1.90283 0.00033 0.00000 0.03274 0.03271 1.93554 D69 -2.74996 0.00275 0.00000 0.05635 0.05660 -2.69337 D70 -0.08335 -0.00001 0.00000 0.03214 0.03204 -0.05131 D71 -1.90263 -0.00032 0.00000 -0.03272 -0.03269 -1.93532 D72 0.08324 0.00001 0.00000 -0.03171 -0.03160 0.05164 D73 2.75081 -0.00275 0.00000 -0.05713 -0.05741 2.69340 D74 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00028 D75 -1.93451 -0.00208 0.00000 -0.01258 -0.01255 -1.94705 D76 1.77975 0.00026 0.00000 -0.00884 -0.00879 1.77095 D77 1.93424 0.00208 0.00000 0.01236 0.01232 1.94656 D78 0.00007 0.00000 0.00000 -0.00027 -0.00028 -0.00021 D79 -2.56886 0.00234 0.00000 0.00347 0.00348 -2.56539 D80 -1.78114 -0.00025 0.00000 0.01007 0.01001 -1.77113 D81 2.56787 -0.00233 0.00000 -0.00257 -0.00259 2.56528 D82 -0.00106 0.00001 0.00000 0.00118 0.00116 0.00010 Item Value Threshold Converged? Maximum Force 0.003898 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217621 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-9.729229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296881 0.849935 0.051860 2 6 0 0.296898 2.261047 0.052120 3 6 0 -0.062667 2.921346 -1.109218 4 6 0 -0.062787 0.190094 -1.109730 5 1 0 0.789506 0.309084 0.856449 6 1 0 0.789511 2.801583 0.856929 7 1 0 0.079608 3.999002 -1.171804 8 1 0 0.079339 -0.887559 -1.172696 9 6 0 -1.107676 0.777017 -2.035927 10 1 0 -0.979769 0.382637 -3.052948 11 1 0 -2.092797 0.418333 -1.707168 12 6 0 -1.107358 2.334865 -2.035907 13 1 0 -2.092503 2.693939 -1.707639 14 1 0 -0.978806 2.729229 -3.052857 15 6 0 3.489328 1.555013 -1.215471 16 1 0 3.456267 1.554594 -0.118759 17 1 0 4.532863 1.554966 -1.562666 18 8 0 2.816463 2.704525 -1.718534 19 8 0 2.816069 0.406172 -1.719473 20 6 0 1.704521 2.246872 -2.414001 21 1 0 1.342357 2.903340 -3.191856 22 6 0 1.704174 0.864804 -2.414441 23 1 0 1.341734 0.209090 -3.192811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411112 0.000000 3 C 2.401691 1.383469 0.000000 4 C 1.383489 2.401690 2.731252 0.000000 5 H 1.087457 2.167895 3.378455 2.146257 0.000000 6 H 2.167890 1.087458 2.146225 3.378466 2.492499 7 H 3.385436 2.136748 1.088807 3.812074 4.270042 8 H 2.136761 3.385443 3.812080 1.088807 2.460431 9 C 2.517331 2.921492 2.559097 1.514633 3.490573 10 H 3.389401 3.847045 3.326291 2.157319 4.291751 11 H 2.998503 3.493040 3.277811 2.128371 3.858981 12 C 2.921588 2.517388 1.514626 2.559096 4.008441 13 H 3.493615 2.998897 2.128393 3.278183 4.535202 14 H 3.846868 3.389321 2.157302 3.325964 4.926124 15 C 3.506420 3.506691 3.807207 3.806797 3.624117 16 H 3.241508 3.241896 3.902808 3.902259 3.100635 17 H 4.587734 4.587971 4.815755 4.815395 4.627856 18 O 3.594731 3.111286 2.950876 3.870799 4.059215 19 O 3.111408 3.595181 3.871128 2.950643 3.278987 20 C 3.164389 2.839605 2.297896 3.009126 3.910002 21 H 3.978842 3.468271 2.512329 3.697483 4.839894 22 C 2.839602 3.164467 3.009103 2.297751 3.441535 23 H 3.468471 3.978918 3.697301 2.512423 4.087965 6 7 8 9 10 6 H 0.000000 7 H 2.460392 0.000000 8 H 4.270069 4.886560 0.000000 9 C 4.008342 3.540838 2.219231 0.000000 10 H 4.926337 4.211779 2.504087 1.098284 0.000000 11 H 4.534553 4.222220 2.590210 1.098727 1.746776 12 C 3.490621 2.219215 3.540819 1.557848 2.204960 13 H 3.859353 2.590053 4.222581 2.179965 2.896576 14 H 4.291690 2.504182 4.211392 2.204968 2.346592 15 C 3.624609 4.195375 4.194760 4.734012 4.972285 16 H 3.101376 4.299518 4.298666 5.010961 5.446224 17 H 4.628301 5.094856 5.094298 5.713568 5.829615 18 O 3.278866 3.076518 4.548939 4.383479 4.645773 19 O 4.059899 4.549350 3.076101 3.953915 4.023319 20 C 3.441501 2.693205 3.742554 3.195601 3.330022 21 H 4.087621 2.622140 4.476955 3.443846 3.430089 22 C 3.910190 3.742534 2.693101 2.838570 2.800666 23 H 4.840079 4.476702 2.622431 2.767766 2.332178 11 12 13 14 15 11 H 0.000000 12 C 2.179966 0.000000 13 H 2.275606 1.098728 0.000000 14 H 2.896910 1.098288 1.746762 0.000000 15 C 5.717860 4.734005 5.718061 4.971820 0.000000 16 H 5.882707 5.011083 5.883153 5.445968 1.097210 17 H 6.724000 5.713518 6.724117 5.829070 1.099777 18 O 5.415500 3.953954 4.908990 4.023071 1.423797 19 O 4.908897 4.383294 5.415542 4.644952 1.423773 20 C 4.273499 2.838550 3.887957 2.800188 2.258468 21 H 4.492197 2.767758 3.747667 2.331830 3.214587 22 C 3.888002 3.195166 4.273180 3.328970 2.258471 23 H 3.747922 3.443167 4.491569 3.428643 3.214583 16 17 18 19 20 16 H 0.000000 17 H 1.801090 0.000000 18 O 2.071466 2.071667 0.000000 19 O 2.071475 2.071641 2.298353 0.000000 20 C 2.969174 3.033648 1.389077 2.259664 0.000000 21 H 3.966315 3.827754 2.093608 3.252012 1.080357 22 C 2.969140 3.033698 2.259656 1.389112 1.382069 23 H 3.966286 3.827801 3.252001 2.093617 2.211496 21 22 23 21 H 0.000000 22 C 2.211541 0.000000 23 H 2.694249 1.080362 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771751 -0.705283 1.471909 2 6 0 -0.771985 0.705829 1.471670 3 6 0 -1.079918 1.365660 0.295325 4 6 0 -1.079552 -1.365592 0.295774 5 1 0 -0.315121 -1.245765 2.297700 6 1 0 -0.315560 1.246734 2.297299 7 1 0 -0.935196 2.443320 0.238716 8 1 0 -0.934595 -2.443240 0.239539 9 6 0 -2.082530 -0.779182 -0.675962 10 1 0 -1.909677 -1.173891 -1.686187 11 1 0 -3.081174 -1.137935 -0.390992 12 6 0 -2.082479 0.778665 -0.676478 13 1 0 -3.081246 1.137670 -0.392253 14 1 0 -1.909117 1.172701 -1.686883 15 6 0 2.473531 -0.000051 0.346842 16 1 0 2.391971 -0.000098 1.441016 17 1 0 3.531408 -0.000025 0.046166 18 8 0 1.823392 1.149162 -0.185911 19 8 0 1.823430 -1.149191 -0.186054 20 6 0 0.743393 0.691063 -0.929739 21 1 0 0.415893 1.347194 -1.723091 22 6 0 0.743301 -0.691006 -0.929707 23 1 0 0.415771 -1.347055 -1.723121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281877 1.0116716 0.9432121 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1583466099 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= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000122 0.008539 -0.000051 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148966 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -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 -0.000395011 0.000456739 0.000588320 2 6 -0.000391722 -0.000462150 0.000599586 3 6 0.000539516 0.000001542 -0.000942456 4 6 0.000537017 0.000006845 -0.000931479 5 1 -0.000031074 0.000000398 0.000053067 6 1 -0.000031804 -0.000000639 0.000052841 7 1 -0.000222287 0.000046908 0.000262481 8 1 -0.000219048 -0.000045885 0.000260075 9 6 -0.000499301 -0.000109118 0.000203348 10 1 0.000090718 0.000020228 0.000022642 11 1 -0.000050544 -0.000022427 -0.000075116 12 6 -0.000505018 0.000109378 0.000202878 13 1 -0.000049760 0.000021693 -0.000075576 14 1 0.000090642 -0.000019065 0.000022872 15 6 0.000492696 0.000001299 0.000082360 16 1 0.000191732 0.000000179 -0.000208471 17 1 0.000063441 0.000000542 -0.000240963 18 8 0.000628693 -0.000157567 0.000094622 19 8 0.000620510 0.000156531 0.000094461 20 6 -0.000675082 0.001222650 0.000495327 21 1 0.000239406 -0.000255329 -0.000525379 22 6 -0.000662872 -0.001227100 0.000486853 23 1 0.000239153 0.000254349 -0.000522292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227100 RMS 0.000400643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850692 RMS 0.000235673 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 --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02297 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07198 0.07242 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19025 Eigenvalues --- 0.23548 0.25511 0.25892 0.26124 0.28656 Eigenvalues --- 0.29806 0.29979 0.30415 0.31516 0.31909 Eigenvalues --- 0.32087 0.32739 0.33968 0.35269 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38792 0.39114 Eigenvalues --- 0.41542 0.41741 0.43855 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D81 D73 1 0.56219 0.56209 -0.17461 0.17447 0.15436 D69 R24 D6 D12 D37 1 -0.15422 -0.12448 0.11766 -0.11759 -0.11193 RFO step: Lambda0=7.395421311D-06 Lambda=-1.89311604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395757 RMS(Int)= 0.00047445 Iteration 2 RMS(Cart)= 0.00056872 RMS(Int)= 0.00011868 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61442 0.00050 0.00000 -0.00046 -0.00048 2.61393 R3 2.05500 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61438 0.00051 0.00000 -0.00028 -0.00030 2.61408 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00069 0.00072 2.86295 R8 4.34239 0.00050 0.00000 0.01992 0.01991 4.36230 R9 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R10 2.86224 0.00019 0.00000 0.00058 0.00061 2.86285 R11 4.34212 0.00050 0.00000 0.02278 0.02277 4.36489 R12 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07552 R13 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R14 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R17 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R19 2.69059 0.00007 0.00000 -0.00013 -0.00014 2.69044 R20 2.69054 0.00008 0.00000 0.00009 0.00007 2.69061 R21 2.62497 0.00072 0.00000 0.00094 0.00095 2.62592 R22 2.62504 0.00072 0.00000 0.00056 0.00056 2.62560 R23 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R24 2.61173 0.00085 0.00000 0.00046 0.00046 2.61219 R25 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 A1 2.06815 0.00000 0.00000 0.00075 0.00077 2.06891 A2 2.09118 -0.00003 0.00000 -0.00049 -0.00051 2.09067 A3 2.09644 0.00003 0.00000 0.00030 0.00029 2.09673 A4 2.06817 -0.00001 0.00000 0.00056 0.00058 2.06875 A5 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09072 A6 2.09642 0.00003 0.00000 0.00039 0.00039 2.09680 A7 2.07908 -0.00001 0.00000 -0.00180 -0.00183 2.07725 A8 2.10371 -0.00013 0.00000 0.00002 0.00001 2.10372 A9 1.70791 0.00034 0.00000 0.00008 0.00011 1.70802 A10 2.02440 0.00000 0.00000 -0.00027 -0.00024 2.02416 A11 1.72883 -0.00001 0.00000 0.00569 0.00570 1.73454 A12 1.64023 -0.00002 0.00000 -0.00068 -0.00072 1.63951 A13 2.07907 -0.00001 0.00000 -0.00172 -0.00175 2.07733 A14 2.10360 -0.00013 0.00000 0.00044 0.00043 2.10403 A15 1.70801 0.00034 0.00000 -0.00061 -0.00058 1.70743 A16 2.02441 0.00000 0.00000 -0.00021 -0.00017 2.02424 A17 1.72887 -0.00002 0.00000 0.00570 0.00571 1.73458 A18 1.64035 -0.00002 0.00000 -0.00135 -0.00139 1.63896 A19 1.92492 -0.00007 0.00000 -0.00138 -0.00138 1.92354 A20 1.88500 0.00006 0.00000 0.00089 0.00089 1.88589 A21 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A22 1.83825 0.00000 0.00000 -0.00009 -0.00009 1.83815 A23 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A24 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90478 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.88504 0.00007 0.00000 0.00075 0.00075 1.88579 A27 1.92490 -0.00007 0.00000 -0.00134 -0.00134 1.92356 A28 1.90353 -0.00002 0.00000 0.00130 0.00130 1.90483 A29 1.93808 0.00002 0.00000 -0.00109 -0.00108 1.93700 A30 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91690 0.00009 0.00000 -0.00169 -0.00153 1.91537 A33 1.91694 0.00009 0.00000 -0.00190 -0.00174 1.91520 A34 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A35 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A36 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A38 1.86418 0.00037 0.00000 0.00224 0.00141 1.86559 A39 1.80763 0.00079 0.00000 0.00152 0.00164 1.80927 A40 1.54346 -0.00001 0.00000 0.00412 0.00409 1.54755 A41 1.86869 -0.00012 0.00000 -0.00076 -0.00075 1.86794 A42 2.01377 0.00004 0.00000 0.00344 0.00355 2.01732 A43 1.90692 -0.00029 0.00000 0.00018 -0.00003 1.90688 A44 2.22349 -0.00006 0.00000 -0.00627 -0.00621 2.21728 A45 1.80751 0.00078 0.00000 0.00155 0.00167 1.80918 A46 1.86884 -0.00012 0.00000 -0.00155 -0.00154 1.86730 A47 1.54369 -0.00001 0.00000 0.00307 0.00303 1.54672 A48 1.90689 -0.00029 0.00000 0.00041 0.00020 1.90709 A49 2.01373 0.00004 0.00000 0.00372 0.00383 2.01756 A50 2.22339 -0.00006 0.00000 -0.00572 -0.00565 2.21774 D1 -0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00022 D2 -2.89258 0.00002 0.00000 -0.00253 -0.00251 -2.89509 D3 2.89248 -0.00002 0.00000 0.00239 0.00237 2.89485 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 2.97860 0.00011 0.00000 0.00707 0.00705 2.98565 D6 -0.58839 -0.00023 0.00000 0.00307 0.00307 -0.58532 D7 1.14600 -0.00008 0.00000 0.00121 0.00117 1.14717 D8 0.08683 0.00014 0.00000 0.00464 0.00463 0.09146 D9 2.80302 -0.00020 0.00000 0.00064 0.00065 2.80367 D10 -1.74577 -0.00005 0.00000 -0.00123 -0.00125 -1.74702 D11 -2.97847 -0.00011 0.00000 -0.00765 -0.00763 -2.98610 D12 0.58825 0.00023 0.00000 -0.00214 -0.00214 0.58611 D13 -1.14597 0.00008 0.00000 -0.00140 -0.00136 -1.14733 D14 -0.08673 -0.00014 0.00000 -0.00539 -0.00539 -0.09212 D15 -2.80319 0.00020 0.00000 0.00011 0.00010 -2.80309 D16 1.74577 0.00005 0.00000 0.00086 0.00088 1.74665 D17 -0.55710 -0.00022 0.00000 0.00141 0.00142 -0.55569 D18 1.54782 -0.00020 0.00000 0.00382 0.00382 1.55163 D19 -2.73511 -0.00020 0.00000 0.00355 0.00355 -2.73156 D20 2.99692 0.00011 0.00000 0.00711 0.00712 3.00404 D21 -1.18135 0.00014 0.00000 0.00952 0.00952 -1.17182 D22 0.81891 0.00014 0.00000 0.00926 0.00926 0.82817 D23 1.21514 0.00014 0.00000 0.00110 0.00111 1.21625 D24 -2.96312 0.00016 0.00000 0.00350 0.00351 -2.95961 D25 -0.96287 0.00016 0.00000 0.00324 0.00325 -0.95962 D26 -1.02101 -0.00009 0.00000 -0.00132 -0.00118 -1.02219 D27 -3.04130 -0.00020 0.00000 -0.00606 -0.00604 -3.04733 D28 0.99320 -0.00011 0.00000 -0.00074 -0.00078 0.99243 D29 1.09602 -0.00001 0.00000 -0.00171 -0.00158 1.09444 D30 -0.92426 -0.00012 0.00000 -0.00644 -0.00644 -0.93070 D31 3.11024 -0.00003 0.00000 -0.00112 -0.00118 3.10906 D32 3.14019 -0.00001 0.00000 -0.00121 -0.00106 3.13913 D33 1.11991 -0.00012 0.00000 -0.00595 -0.00592 1.11399 D34 -1.12877 -0.00003 0.00000 -0.00063 -0.00066 -1.12943 D35 2.73582 0.00020 0.00000 -0.00579 -0.00579 2.73003 D36 -1.54709 0.00020 0.00000 -0.00613 -0.00613 -1.55321 D37 0.55781 0.00022 0.00000 -0.00368 -0.00369 0.55412 D38 -0.81846 -0.00014 0.00000 -0.01002 -0.01003 -0.82849 D39 1.18181 -0.00013 0.00000 -0.01036 -0.01037 1.17145 D40 -2.99647 -0.00011 0.00000 -0.00792 -0.00793 -3.00440 D41 0.96340 -0.00016 0.00000 -0.00433 -0.00433 0.95907 D42 2.96368 -0.00016 0.00000 -0.00467 -0.00467 2.95901 D43 -1.21461 -0.00014 0.00000 -0.00222 -0.00223 -1.21684 D44 1.02151 0.00009 0.00000 0.00016 0.00002 1.02153 D45 -0.99269 0.00011 0.00000 -0.00037 -0.00033 -0.99302 D46 3.04179 0.00020 0.00000 0.00492 0.00490 3.04670 D47 -1.09556 0.00001 0.00000 0.00065 0.00052 -1.09504 D48 -3.10976 0.00003 0.00000 0.00012 0.00017 -3.10958 D49 0.92473 0.00012 0.00000 0.00541 0.00541 0.93013 D50 -3.13977 0.00001 0.00000 0.00024 0.00008 -3.13969 D51 1.12922 0.00003 0.00000 -0.00029 -0.00026 1.12895 D52 -1.11949 0.00012 0.00000 0.00500 0.00497 -1.11452 D53 -0.00046 0.00000 0.00000 0.00138 0.00138 0.00092 D54 -2.09477 -0.00007 0.00000 -0.00074 -0.00073 -2.09550 D55 2.17033 -0.00007 0.00000 -0.00091 -0.00091 2.16942 D56 -2.17127 0.00007 0.00000 0.00368 0.00367 -2.16760 D57 2.01760 0.00000 0.00000 0.00156 0.00157 2.01917 D58 -0.00048 0.00000 0.00000 0.00139 0.00139 0.00091 D59 2.09380 0.00007 0.00000 0.00364 0.00363 2.09743 D60 -0.00051 0.00000 0.00000 0.00152 0.00152 0.00101 D61 -2.01859 0.00000 0.00000 0.00135 0.00134 -2.01725 D62 -2.00409 -0.00016 0.00000 -0.06449 -0.06439 -2.06848 D63 2.16427 -0.00022 0.00000 -0.06427 -0.06437 2.09990 D64 0.08231 -0.00009 0.00000 -0.06683 -0.06682 0.01549 D65 2.00394 0.00016 0.00000 0.06515 0.06505 2.06899 D66 -2.16439 0.00022 0.00000 0.06480 0.06489 -2.09950 D67 -0.08243 0.00009 0.00000 0.06735 0.06735 -0.01508 D68 1.93554 0.00019 0.00000 0.04118 0.04116 1.97670 D69 -2.69337 0.00058 0.00000 0.04761 0.04767 -2.64570 D70 -0.05131 0.00006 0.00000 0.04122 0.04122 -0.01009 D71 -1.93532 -0.00019 0.00000 -0.04179 -0.04177 -1.97708 D72 0.05164 -0.00006 0.00000 -0.04262 -0.04262 0.00902 D73 2.69340 -0.00058 0.00000 -0.04711 -0.04716 2.64624 D74 -0.00028 0.00000 0.00000 0.00064 0.00063 0.00035 D75 -1.94705 -0.00071 0.00000 -0.00058 -0.00063 -1.94768 D76 1.77095 -0.00014 0.00000 0.00078 0.00077 1.77172 D77 1.94656 0.00071 0.00000 0.00211 0.00215 1.94871 D78 -0.00021 0.00000 0.00000 0.00089 0.00089 0.00068 D79 -2.56539 0.00058 0.00000 0.00225 0.00228 -2.56310 D80 -1.77113 0.00014 0.00000 -0.00133 -0.00132 -1.77245 D81 2.56528 -0.00058 0.00000 -0.00255 -0.00258 2.56270 D82 0.00010 0.00000 0.00000 -0.00119 -0.00118 -0.00108 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178872 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-9.470943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273505 0.849543 0.060101 2 6 0 0.274091 2.261033 0.060316 3 6 0 -0.075704 2.922065 -1.103398 4 6 0 -0.077048 0.188994 -1.103567 5 1 0 0.757650 0.308995 0.870034 6 1 0 0.758656 2.800972 0.870396 7 1 0 0.061711 4.000767 -1.159825 8 1 0 0.059875 -0.889744 -1.160415 9 6 0 -1.111749 0.776947 -2.041004 10 1 0 -0.970261 0.384002 -3.056820 11 1 0 -2.100764 0.416783 -1.725578 12 6 0 -1.111493 2.335173 -2.040386 13 1 0 -2.100043 2.695453 -1.723679 14 1 0 -0.970798 2.728832 -3.056028 15 6 0 3.520374 1.555591 -1.234660 16 1 0 3.550921 1.555561 -0.138027 17 1 0 4.542958 1.555463 -1.642362 18 8 0 2.818562 2.705125 -1.696190 19 8 0 2.818307 0.406043 -1.696052 20 6 0 1.711204 2.246785 -2.399473 21 1 0 1.354968 2.897961 -3.185145 22 6 0 1.711467 0.864474 -2.399761 23 1 0 1.354764 0.213110 -3.185025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411489 0.000000 3 C 2.402296 1.383311 0.000000 4 C 1.383234 2.402346 2.733071 0.000000 5 H 1.087465 2.167931 3.378913 2.146212 0.000000 6 H 2.167954 1.087460 2.146319 3.378959 2.491978 7 H 3.385748 2.135539 1.088883 3.814713 4.270111 8 H 2.135514 3.385774 3.814646 1.088878 2.458982 9 C 2.517706 2.922090 2.560084 1.514953 3.491100 10 H 3.388050 3.845542 3.325335 2.156630 4.290861 11 H 3.002180 3.497229 3.280916 2.129369 3.862558 12 C 2.921877 2.517596 1.515008 2.560037 4.008696 13 H 3.496139 3.001312 2.129331 3.280150 4.537504 14 H 3.845813 3.388242 2.156686 3.325908 4.925151 15 C 3.566099 3.565524 3.849189 3.850482 3.690038 16 H 3.358448 3.357774 3.993957 3.995239 3.220633 17 H 4.650262 4.649749 4.846661 4.847885 4.711090 18 O 3.606253 3.123598 2.962304 3.881581 4.071155 19 O 3.123586 3.605392 3.880323 2.963314 3.292495 20 C 3.173133 2.848870 2.308432 3.018563 3.918415 21 H 3.987130 3.479510 2.526079 3.704340 4.848094 22 C 2.849365 3.173075 3.017983 2.309800 3.451070 23 H 3.479226 3.986737 3.703761 2.526486 4.099908 6 7 8 9 10 6 H 0.000000 7 H 2.459072 0.000000 8 H 4.270115 4.890512 0.000000 9 C 4.008909 3.542105 2.219459 0.000000 10 H 4.924828 4.212428 2.505985 1.098320 0.000000 11 H 4.538692 4.223898 2.587428 1.098800 1.746802 12 C 3.491000 2.219460 3.542110 1.558226 2.204575 13 H 3.861673 2.587462 4.223287 2.181304 2.897668 14 H 4.291040 2.505890 4.213042 2.204539 2.344830 15 C 3.689082 4.236371 4.237951 4.765820 4.985849 16 H 3.219428 4.381517 4.383172 5.095887 5.507540 17 H 4.710222 5.127761 5.129264 5.721950 5.811075 18 O 3.292380 3.092993 4.562948 4.391369 4.646946 19 O 4.069952 4.561623 3.094337 3.962563 4.025596 20 C 3.450582 2.708138 3.754993 3.202810 3.330514 21 H 4.100294 2.643978 4.485923 3.448544 3.426828 22 C 3.918138 3.754394 2.709431 2.847265 2.802542 23 H 4.847558 4.485507 2.644252 2.776757 2.334820 11 12 13 14 15 11 H 0.000000 12 C 2.181279 0.000000 13 H 2.278671 1.098788 0.000000 14 H 2.896979 1.098312 1.746843 0.000000 15 C 5.756307 4.765620 5.755650 4.986431 0.000000 16 H 5.979856 5.095574 5.978883 5.507925 1.097058 17 H 6.741110 5.721817 6.740597 5.811777 1.100863 18 O 5.425601 3.962408 4.918692 4.026037 1.423720 19 O 4.919172 4.391292 5.425157 4.647817 1.423811 20 C 4.281839 2.846819 3.896615 2.802957 2.260007 21 H 4.497629 2.776803 3.756860 2.335480 3.208633 22 C 3.897186 3.203312 4.282193 3.331826 2.259922 23 H 3.756613 3.449025 4.498139 3.428372 3.208744 16 17 18 19 20 16 H 0.000000 17 H 1.801988 0.000000 18 O 2.070198 2.073201 0.000000 19 O 2.070159 2.073275 2.299082 0.000000 20 C 2.996079 3.011639 1.389577 2.260267 0.000000 21 H 3.988631 3.787579 2.096731 3.250909 1.080839 22 C 2.996103 3.011389 2.260237 1.389410 1.382312 23 H 3.988669 3.787651 3.251073 2.096717 2.209067 21 22 23 21 H 0.000000 22 C 2.208843 0.000000 23 H 2.684850 1.080810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795698 -0.706437 1.471907 2 6 0 -0.795043 0.705052 1.472533 3 6 0 -1.091215 1.366422 0.294219 4 6 0 -1.092701 -1.366648 0.293243 5 1 0 -0.349131 -1.247237 2.302987 6 1 0 -0.348004 1.244740 2.304074 7 1 0 -0.951302 2.445130 0.244431 8 1 0 -0.953382 -2.445381 0.242423 9 6 0 -2.083414 -0.778372 -0.690373 10 1 0 -1.895639 -1.171053 -1.698762 11 1 0 -3.085840 -1.138553 -0.420607 12 6 0 -2.083100 0.779854 -0.689319 13 1 0 -3.085080 1.140116 -0.418056 14 1 0 -1.896081 1.173777 -1.697356 15 6 0 2.507027 -0.000262 0.327185 16 1 0 2.487390 -0.000590 1.424068 17 1 0 3.547188 -0.000349 -0.033324 18 8 0 1.827122 1.149445 -0.165645 19 8 0 1.826733 -1.149637 -0.166146 20 6 0 0.753062 0.691370 -0.918961 21 1 0 0.433167 1.342782 -1.719926 22 6 0 0.753260 -0.690941 -0.919614 23 1 0 0.432807 -1.342068 -1.720547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293966 1.0021380 0.9342919 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8486101860 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= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000291 0.002195 0.000104 Ang= -0.25 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276556 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -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 -0.000114809 -0.000061891 -0.000086859 2 6 -0.000113088 0.000070678 -0.000110366 3 6 -0.000066123 0.000017682 0.000104733 4 6 -0.000040358 -0.000028318 0.000075788 5 1 0.000003110 -0.000016395 -0.000025925 6 1 0.000007220 0.000015636 -0.000027130 7 1 0.000007270 -0.000013906 -0.000037687 8 1 -0.000001961 0.000011609 -0.000031723 9 6 0.000058109 0.000081801 -0.000034973 10 1 -0.000024624 0.000015292 0.000010187 11 1 0.000042978 0.000015319 0.000015953 12 6 0.000080060 -0.000077848 -0.000037059 13 1 0.000040765 -0.000015609 0.000017089 14 1 -0.000025008 -0.000014956 0.000009070 15 6 0.000013583 -0.000009525 0.000305914 16 1 0.000162741 0.000000429 -0.000376670 17 1 -0.000007520 -0.000000910 -0.000180904 18 8 -0.000076696 -0.000155024 0.000189325 19 8 -0.000033127 0.000162293 0.000186698 20 6 0.000122404 -0.000196080 -0.000106608 21 1 -0.000052243 0.000073680 0.000109904 22 6 0.000060908 0.000197545 -0.000068173 23 1 -0.000043590 -0.000071504 0.000099415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376670 RMS 0.000099786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371592 RMS 0.000069862 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07197 0.07206 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10968 0.11803 Eigenvalues --- 0.11869 0.12685 0.14568 0.18639 0.19002 Eigenvalues --- 0.23517 0.25510 0.25891 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31515 0.31908 Eigenvalues --- 0.32076 0.32721 0.33950 0.35269 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38792 0.39110 Eigenvalues --- 0.41540 0.41726 0.43845 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D81 D73 1 0.56193 0.56187 -0.17440 0.17423 0.15274 D69 R24 D6 D12 D17 1 -0.15269 -0.12458 0.11762 -0.11758 0.11188 RFO step: Lambda0=2.202287214D-07 Lambda=-1.57542828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03970454 RMS(Int)= 0.00177432 Iteration 2 RMS(Cart)= 0.00214061 RMS(Int)= 0.00050293 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00050293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61393 -0.00014 0.00000 0.00068 0.00060 2.61453 R3 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R4 2.61408 -0.00016 0.00000 -0.00069 -0.00077 2.61331 R5 2.05500 -0.00001 0.00000 -0.00029 -0.00029 2.05471 R6 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R7 2.86295 -0.00006 0.00000 -0.00061 -0.00050 2.86245 R8 4.36230 0.00002 0.00000 0.00904 0.00899 4.37129 R9 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05780 R10 2.86285 -0.00005 0.00000 0.00034 0.00046 2.86330 R11 4.36489 0.00002 0.00000 -0.01495 -0.01499 4.34990 R12 2.07552 -0.00002 0.00000 0.00001 0.00001 2.07553 R13 2.07643 -0.00004 0.00000 -0.00028 -0.00028 2.07615 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07641 -0.00004 0.00000 -0.00007 -0.00007 2.07634 R16 2.07551 -0.00002 0.00000 0.00015 0.00015 2.07566 R17 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08033 0.00006 0.00000 0.00403 0.00403 2.08436 R19 2.69044 -0.00011 0.00000 -0.00186 -0.00198 2.68846 R20 2.69061 -0.00012 0.00000 -0.00357 -0.00363 2.68698 R21 2.62592 0.00004 0.00000 -0.00148 -0.00149 2.62443 R22 2.62560 0.00006 0.00000 0.00153 0.00161 2.62722 R23 2.04249 -0.00002 0.00000 0.00030 0.00030 2.04279 R24 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R25 2.04244 -0.00001 0.00000 0.00082 0.00082 2.04325 A1 2.06891 0.00000 0.00000 -0.00093 -0.00085 2.06807 A2 2.09067 0.00002 0.00000 0.00067 0.00062 2.09129 A3 2.09673 -0.00003 0.00000 0.00074 0.00070 2.09743 A4 2.06875 0.00001 0.00000 0.00061 0.00069 2.06945 A5 2.09072 0.00002 0.00000 0.00027 0.00022 2.09093 A6 2.09680 -0.00003 0.00000 0.00006 0.00001 2.09682 A7 2.07725 0.00002 0.00000 0.00028 0.00017 2.07742 A8 2.10372 -0.00002 0.00000 0.00220 0.00215 2.10588 A9 1.70802 0.00006 0.00000 -0.00580 -0.00567 1.70235 A10 2.02416 0.00000 0.00000 -0.00055 -0.00040 2.02376 A11 1.73454 0.00000 0.00000 0.00182 0.00185 1.73639 A12 1.63951 -0.00007 0.00000 -0.00043 -0.00060 1.63891 A13 2.07733 0.00002 0.00000 -0.00046 -0.00057 2.07675 A14 2.10403 -0.00002 0.00000 -0.00081 -0.00086 2.10318 A15 1.70743 0.00006 0.00000 -0.00018 -0.00006 1.70737 A16 2.02424 0.00000 0.00000 -0.00127 -0.00113 2.02311 A17 1.73458 0.00000 0.00000 0.00159 0.00162 1.73620 A18 1.63896 -0.00007 0.00000 0.00479 0.00463 1.64358 A19 1.92354 0.00002 0.00000 -0.00010 -0.00009 1.92345 A20 1.88589 -0.00002 0.00000 -0.00047 -0.00046 1.88544 A21 1.96898 0.00001 0.00000 0.00002 -0.00004 1.96894 A22 1.83815 0.00000 0.00000 0.00032 0.00032 1.83847 A23 1.93704 -0.00001 0.00000 -0.00026 -0.00022 1.93683 A24 1.90478 0.00000 0.00000 0.00052 0.00051 1.90529 A25 1.96898 0.00002 0.00000 0.00001 -0.00005 1.96893 A26 1.88579 -0.00003 0.00000 0.00055 0.00057 1.88636 A27 1.92356 0.00002 0.00000 -0.00032 -0.00030 1.92326 A28 1.90483 0.00000 0.00000 0.00010 0.00009 1.90492 A29 1.93700 -0.00001 0.00000 0.00014 0.00019 1.93719 A30 1.83824 0.00001 0.00000 -0.00050 -0.00051 1.83773 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91537 0.00006 0.00000 -0.00283 -0.00211 1.91326 A33 1.91520 0.00006 0.00000 -0.00117 -0.00046 1.91474 A34 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A35 1.91550 -0.00001 0.00000 0.00211 0.00275 1.91826 A36 1.87945 -0.00010 0.00000 0.00054 -0.00219 1.87726 A37 1.86562 0.00011 0.00000 0.00157 -0.00201 1.86362 A38 1.86559 0.00010 0.00000 0.00186 -0.00150 1.86410 A39 1.80927 0.00017 0.00000 -0.00719 -0.00666 1.80261 A40 1.54755 -0.00014 0.00000 -0.00505 -0.00515 1.54240 A41 1.86794 0.00000 0.00000 -0.00293 -0.00290 1.86504 A42 2.01732 -0.00004 0.00000 0.00525 0.00570 2.02302 A43 1.90688 -0.00005 0.00000 0.00029 -0.00066 1.90623 A44 2.21728 0.00009 0.00000 0.00302 0.00323 2.22051 A45 1.80918 0.00018 0.00000 -0.00648 -0.00593 1.80324 A46 1.86730 0.00000 0.00000 0.00312 0.00313 1.87043 A47 1.54672 -0.00014 0.00000 0.00310 0.00299 1.54971 A48 1.90709 -0.00006 0.00000 -0.00172 -0.00259 1.90451 A49 2.01756 -0.00004 0.00000 0.00290 0.00337 2.02093 A50 2.21774 0.00008 0.00000 -0.00134 -0.00111 2.21663 D1 -0.00022 0.00000 0.00000 0.00203 0.00203 0.00181 D2 -2.89509 0.00002 0.00000 -0.00222 -0.00217 -2.89726 D3 2.89485 -0.00002 0.00000 0.00431 0.00426 2.89911 D4 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D5 2.98565 0.00000 0.00000 0.00424 0.00418 2.98983 D6 -0.58532 0.00000 0.00000 -0.00275 -0.00276 -0.58808 D7 1.14717 -0.00005 0.00000 0.00262 0.00248 1.14964 D8 0.09146 0.00001 0.00000 0.00196 0.00195 0.09341 D9 2.80367 0.00002 0.00000 -0.00503 -0.00499 2.79868 D10 -1.74702 -0.00003 0.00000 0.00034 0.00025 -1.74677 D11 -2.98610 0.00000 0.00000 0.00010 0.00017 -2.98593 D12 0.58611 0.00000 0.00000 -0.00480 -0.00480 0.58132 D13 -1.14733 0.00004 0.00000 -0.00122 -0.00107 -1.14839 D14 -0.09212 -0.00001 0.00000 0.00440 0.00441 -0.08771 D15 -2.80309 -0.00002 0.00000 -0.00051 -0.00055 -2.80364 D16 1.74665 0.00003 0.00000 0.00308 0.00318 1.74983 D17 -0.55569 0.00000 0.00000 0.00855 0.00858 -0.54711 D18 1.55163 -0.00001 0.00000 0.00906 0.00905 1.56068 D19 -2.73156 -0.00001 0.00000 0.00859 0.00860 -2.72296 D20 3.00404 -0.00001 0.00000 0.00361 0.00365 3.00769 D21 -1.17182 -0.00002 0.00000 0.00412 0.00412 -1.16771 D22 0.82817 -0.00002 0.00000 0.00366 0.00367 0.83183 D23 1.21625 0.00003 0.00000 0.00188 0.00194 1.21819 D24 -2.95961 0.00002 0.00000 0.00239 0.00241 -2.95720 D25 -0.95962 0.00002 0.00000 0.00193 0.00196 -0.95766 D26 -1.02219 -0.00005 0.00000 0.00873 0.00933 -1.01286 D27 -3.04733 0.00001 0.00000 0.00528 0.00535 -3.04199 D28 0.99243 -0.00003 0.00000 0.00457 0.00441 0.99683 D29 1.09444 -0.00002 0.00000 0.00790 0.00842 1.10287 D30 -0.93070 0.00004 0.00000 0.00445 0.00444 -0.92626 D31 3.10906 0.00000 0.00000 0.00374 0.00350 3.11256 D32 3.13913 -0.00003 0.00000 0.00753 0.00818 -3.13588 D33 1.11399 0.00003 0.00000 0.00408 0.00419 1.11818 D34 -1.12943 -0.00001 0.00000 0.00337 0.00325 -1.12618 D35 2.73003 0.00001 0.00000 0.00633 0.00633 2.73637 D36 -1.55321 0.00001 0.00000 0.00640 0.00641 -1.54680 D37 0.55412 0.00000 0.00000 0.00674 0.00671 0.56084 D38 -0.82849 0.00002 0.00000 -0.00027 -0.00027 -0.82876 D39 1.17145 0.00002 0.00000 -0.00020 -0.00020 1.17125 D40 -3.00440 0.00001 0.00000 0.00014 0.00011 -3.00430 D41 0.95907 -0.00002 0.00000 0.00375 0.00372 0.96279 D42 2.95901 -0.00001 0.00000 0.00382 0.00380 2.96281 D43 -1.21684 -0.00002 0.00000 0.00416 0.00410 -1.21274 D44 1.02153 0.00005 0.00000 -0.00201 -0.00258 1.01895 D45 -0.99302 0.00003 0.00000 0.00157 0.00173 -0.99129 D46 3.04670 -0.00001 0.00000 0.00119 0.00111 3.04781 D47 -1.09504 0.00001 0.00000 -0.00189 -0.00239 -1.09742 D48 -3.10958 0.00000 0.00000 0.00169 0.00192 -3.10766 D49 0.93013 -0.00004 0.00000 0.00131 0.00131 0.93144 D50 -3.13969 0.00002 0.00000 -0.00190 -0.00252 3.14098 D51 1.12895 0.00001 0.00000 0.00168 0.00179 1.13074 D52 -1.11452 -0.00003 0.00000 0.00130 0.00117 -1.11334 D53 0.00092 0.00000 0.00000 -0.00897 -0.00897 -0.00806 D54 -2.09550 0.00002 0.00000 -0.00974 -0.00972 -2.10522 D55 2.16942 0.00003 0.00000 -0.00927 -0.00926 2.16017 D56 -2.16760 -0.00003 0.00000 -0.00865 -0.00866 -2.17626 D57 2.01917 0.00000 0.00000 -0.00942 -0.00941 2.00976 D58 0.00091 0.00000 0.00000 -0.00895 -0.00895 -0.00804 D59 2.09743 -0.00003 0.00000 -0.00920 -0.00922 2.08821 D60 0.00101 0.00000 0.00000 -0.00997 -0.00997 -0.00895 D61 -2.01725 0.00000 0.00000 -0.00950 -0.00951 -2.02675 D62 -2.06848 -0.00016 0.00000 -0.13758 -0.13716 -2.20564 D63 2.09990 -0.00019 0.00000 -0.13626 -0.13664 1.96326 D64 0.01549 -0.00011 0.00000 -0.14029 -0.14020 -0.12471 D65 2.06899 0.00016 0.00000 0.13268 0.13225 2.20124 D66 -2.09950 0.00019 0.00000 0.13244 0.13282 -1.96668 D67 -0.01508 0.00010 0.00000 0.13644 0.13634 0.12126 D68 1.97670 0.00013 0.00000 0.08487 0.08468 2.06138 D69 -2.64570 0.00005 0.00000 0.07698 0.07703 -2.56867 D70 -0.01009 0.00007 0.00000 0.09161 0.09149 0.08140 D71 -1.97708 -0.00013 0.00000 -0.08101 -0.08086 -2.05794 D72 0.00902 -0.00006 0.00000 -0.08134 -0.08126 -0.07224 D73 2.64624 -0.00005 0.00000 -0.08213 -0.08225 2.56400 D74 0.00035 0.00000 0.00000 -0.00359 -0.00359 -0.00324 D75 -1.94768 -0.00018 0.00000 0.00316 0.00293 -1.94475 D76 1.77172 -0.00014 0.00000 0.00253 0.00250 1.77422 D77 1.94871 0.00017 0.00000 -0.01325 -0.01303 1.93568 D78 0.00068 -0.00001 0.00000 -0.00649 -0.00651 -0.00583 D79 -2.56310 0.00003 0.00000 -0.00713 -0.00694 -2.57004 D80 -1.77245 0.00015 0.00000 0.00419 0.00422 -1.76823 D81 2.56270 -0.00003 0.00000 0.01095 0.01074 2.57344 D82 -0.00108 0.00001 0.00000 0.01031 0.01031 0.00923 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302029 0.001800 NO RMS Displacement 0.039589 0.001200 NO Predicted change in Energy=-9.093887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246041 0.850995 0.066772 2 6 0 0.242976 2.262291 0.067366 3 6 0 -0.095159 2.923408 -1.099259 4 6 0 -0.087521 0.190766 -1.102435 5 1 0 0.718685 0.310971 0.883542 6 1 0 0.713423 2.803361 0.884774 7 1 0 0.040387 4.002493 -1.153363 8 1 0 0.049206 -0.888197 -1.156674 9 6 0 -1.113978 0.776685 -2.050539 10 1 0 -0.963042 0.381791 -3.064243 11 1 0 -2.105383 0.416660 -1.743067 12 6 0 -1.113794 2.334595 -2.053264 13 1 0 -2.108036 2.695561 -1.755877 14 1 0 -0.954627 2.726304 -3.067019 15 6 0 3.557132 1.551867 -1.260516 16 1 0 3.710748 1.549908 -0.175618 17 1 0 4.529573 1.552690 -1.781054 18 8 0 2.806488 2.701017 -1.634659 19 8 0 2.805575 0.406175 -1.640416 20 6 0 1.717454 2.247365 -2.367423 21 1 0 1.371859 2.902590 -3.154696 22 6 0 1.713252 0.865073 -2.367791 23 1 0 1.369893 0.215560 -3.161089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411299 0.000000 3 C 2.402279 1.382905 0.000000 4 C 1.383551 2.401849 2.732655 0.000000 5 H 1.087258 2.167970 3.379152 2.146747 0.000000 6 H 2.167788 1.087305 2.145834 3.378782 2.492396 7 H 3.385699 2.135304 1.088909 3.814212 4.270410 8 H 2.135499 3.385468 3.814770 1.088943 2.459407 9 C 2.517575 2.921279 2.559560 1.515195 3.490612 10 H 3.388996 3.846783 3.327793 2.156784 4.291646 11 H 2.998893 3.492679 3.277083 2.129132 3.858186 12 C 2.923145 2.518556 1.514742 2.559944 4.009721 13 H 3.502307 3.006526 2.129492 3.283819 4.543474 14 H 3.844351 3.387319 2.156297 3.322712 4.923488 15 C 3.635414 3.640275 3.904659 3.893723 3.767438 16 H 3.542799 3.548517 4.150247 4.139216 3.407232 17 H 4.717572 4.721770 4.871536 4.861370 4.812983 18 O 3.587944 3.108210 2.958999 3.867805 4.051244 19 O 3.108628 3.595636 3.878604 2.950564 3.276360 20 C 3.168630 2.846491 2.313189 3.014586 3.913558 21 H 3.981754 3.473621 2.525351 3.700750 4.842570 22 C 2.842535 3.169215 3.019317 2.301868 3.444903 23 H 3.476480 3.985220 3.705397 2.522445 4.097831 6 7 8 9 10 6 H 0.000000 7 H 2.458637 0.000000 8 H 4.270398 4.890699 0.000000 9 C 4.007851 3.541655 2.218969 0.000000 10 H 4.926385 4.215189 2.505262 1.098326 0.000000 11 H 4.532941 4.220222 2.586264 1.098654 1.746902 12 C 3.491494 2.218972 3.541586 1.557913 2.204144 13 H 3.865914 2.585888 4.225643 2.181069 2.894195 14 H 4.290104 2.506151 4.209717 2.204459 2.344530 15 C 3.775604 4.287720 4.274370 4.800449 5.005445 16 H 3.417534 4.521361 4.507074 5.233659 5.617203 17 H 4.820148 5.152506 5.140182 5.703024 5.760764 18 O 3.277033 3.094641 4.551212 4.387034 4.651008 19 O 4.062042 4.562563 3.083338 3.958330 4.028691 20 C 3.448768 2.714216 3.752428 3.206295 3.339309 21 H 4.093984 2.643471 4.484592 3.452249 3.437204 22 C 3.916095 3.757222 2.703665 2.846347 2.807340 23 H 4.847337 4.487696 2.642002 2.778093 2.340854 11 12 13 14 15 11 H 0.000000 12 C 2.181272 0.000000 13 H 2.278939 1.098751 0.000000 14 H 2.900266 1.098394 1.746537 0.000000 15 C 5.795310 4.801943 5.800651 4.999872 0.000000 16 H 6.129317 5.236172 6.137426 5.613362 1.095722 17 H 6.731616 5.703776 6.735329 5.753914 1.102997 18 O 5.418166 3.959559 4.916023 4.024709 1.422671 19 O 4.912041 4.387561 5.422010 4.642985 1.421890 20 C 4.284319 2.849960 3.899904 2.803361 2.256850 21 H 4.501528 2.777452 3.756226 2.334802 3.191831 22 C 3.895295 3.201658 4.281048 3.327263 2.257795 23 H 3.758826 3.447650 4.496779 3.422876 3.190910 16 17 18 19 20 16 H 0.000000 17 H 1.802195 0.000000 18 O 2.066771 2.075839 0.000000 19 O 2.067147 2.075198 2.294849 0.000000 20 C 3.043629 2.955404 1.388790 2.258877 0.000000 21 H 4.021822 3.698686 2.099834 3.252794 1.080996 22 C 3.043783 2.957828 2.259057 1.390263 1.382299 23 H 4.021583 3.698106 3.251352 2.099991 2.208832 21 22 23 21 H 0.000000 22 C 2.210711 0.000000 23 H 2.687038 1.081242 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807999 -0.699750 1.473287 2 6 0 -0.813537 0.711528 1.467917 3 6 0 -1.105998 1.367252 0.286004 4 6 0 -1.093492 -1.365361 0.294445 5 1 0 -0.367387 -1.235550 2.310491 6 1 0 -0.377024 1.256811 2.301196 7 1 0 -0.970275 2.446363 0.232885 8 1 0 -0.952836 -2.444274 0.250170 9 6 0 -2.082315 -0.785254 -0.696273 10 1 0 -1.890362 -1.183980 -1.701505 11 1 0 -3.084572 -1.145910 -0.427112 12 6 0 -2.084727 0.772630 -0.705437 13 1 0 -3.090671 1.132911 -0.449450 14 1 0 -1.885915 1.160514 -1.713647 15 6 0 2.552196 0.002011 0.276267 16 1 0 2.662401 0.004755 1.366430 17 1 0 3.544632 0.002565 -0.205058 18 8 0 1.815086 1.148201 -0.132279 19 8 0 1.818388 -1.146643 -0.128570 20 6 0 0.756949 0.689504 -0.906025 21 1 0 0.441907 1.340864 -1.709164 22 6 0 0.755165 -0.692784 -0.900839 23 1 0 0.444865 -1.346169 -1.704509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399776 0.9974823 0.9283887 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5625494033 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= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002096 0.000524 -0.000806 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422622 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -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 -0.000087786 -0.000219505 -0.000240261 2 6 -0.000126501 0.000153044 -0.000032499 3 6 0.000090368 0.000094502 0.000025919 4 6 -0.000128938 -0.000007747 0.000258034 5 1 0.000150019 0.000007345 -0.000066391 6 1 0.000119293 -0.000001424 -0.000058059 7 1 -0.000006698 -0.000002842 0.000014056 8 1 0.000078456 0.000022363 -0.000039628 9 6 0.000299102 0.000058557 -0.000075281 10 1 0.000006078 0.000020497 0.000001378 11 1 -0.000003870 -0.000021734 0.000037020 12 6 0.000115963 -0.000089038 -0.000061299 13 1 0.000015990 0.000024916 0.000030761 14 1 0.000009784 -0.000023236 0.000009937 15 6 0.000052824 0.000111405 0.000171531 16 1 -0.000090085 -0.000016240 -0.000220133 17 1 -0.000222795 0.000018625 -0.000315238 18 8 0.000405394 0.000425260 0.000782711 19 8 -0.000037354 -0.000516040 0.000800371 20 6 -0.000422028 0.000038380 -0.000452718 21 1 -0.000155794 -0.000028155 0.000039394 22 6 0.000175131 -0.000052744 -0.000736632 23 1 -0.000236554 0.000003810 0.000127029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800371 RMS 0.000228829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568540 RMS 0.000110306 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00015 0.00029 0.00193 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03218 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14567 0.18627 0.18992 Eigenvalues --- 0.23389 0.25508 0.25891 0.25956 0.28655 Eigenvalues --- 0.29605 0.29901 0.30413 0.31514 0.31907 Eigenvalues --- 0.32032 0.32720 0.33947 0.35268 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38791 0.39097 Eigenvalues --- 0.41537 0.41666 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D81 D79 D73 1 0.56194 0.56165 0.17476 -0.17466 0.15257 D69 R24 D12 D6 D17 1 -0.15211 -0.12434 -0.11770 0.11760 0.11200 RFO step: Lambda0=4.867577064D-09 Lambda=-5.09038059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06095626 RMS(Int)= 0.02647553 Iteration 2 RMS(Cart)= 0.03556350 RMS(Int)= 0.00362097 Iteration 3 RMS(Cart)= 0.00177308 RMS(Int)= 0.00325202 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00325202 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00325202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00037 -0.00110 2.66587 R2 2.61453 -0.00023 0.00000 -0.00575 -0.00608 2.60845 R3 2.05462 0.00001 0.00000 -0.00042 -0.00042 2.05420 R4 2.61331 -0.00008 0.00000 0.00353 0.00317 2.61648 R5 2.05471 0.00001 0.00000 -0.00112 -0.00112 2.05359 R6 2.05774 0.00000 0.00000 0.00042 0.00042 2.05816 R7 2.86245 -0.00006 0.00000 0.00233 0.00309 2.86553 R8 4.37129 -0.00028 0.00000 -0.09405 -0.09428 4.27701 R9 2.05780 -0.00001 0.00000 -0.00017 -0.00017 2.05763 R10 2.86330 -0.00013 0.00000 -0.00380 -0.00311 2.86020 R11 4.34990 -0.00028 0.00000 0.05628 0.05585 4.40575 R12 2.07553 -0.00001 0.00000 0.00043 0.00043 2.07596 R13 2.07615 0.00002 0.00000 0.00085 0.00085 2.07701 R14 2.94403 0.00001 0.00000 -0.00046 0.00141 2.94544 R15 2.07634 0.00000 0.00000 -0.00063 -0.00063 2.07571 R16 2.07566 -0.00002 0.00000 -0.00010 -0.00010 2.07556 R17 2.07061 -0.00023 0.00000 -0.00666 -0.00666 2.06396 R18 2.08436 -0.00005 0.00000 0.00864 0.00864 2.09300 R19 2.68846 -0.00001 0.00000 -0.01042 -0.01049 2.67797 R20 2.68698 0.00015 0.00000 0.00136 0.00016 2.68714 R21 2.62443 0.00057 0.00000 0.01676 0.01772 2.64215 R22 2.62722 0.00032 0.00000 -0.00358 -0.00402 2.62320 R23 2.04279 0.00000 0.00000 0.00285 0.00285 2.04563 R24 2.61217 0.00021 0.00000 0.00161 0.00125 2.61342 R25 2.04325 -0.00002 0.00000 -0.00050 -0.00050 2.04275 A1 2.06807 0.00004 0.00000 0.00460 0.00515 2.07322 A2 2.09129 -0.00001 0.00000 -0.00175 -0.00211 2.08918 A3 2.09743 -0.00004 0.00000 -0.00182 -0.00208 2.09535 A4 2.06945 -0.00001 0.00000 -0.00478 -0.00430 2.06514 A5 2.09093 0.00002 0.00000 0.00080 0.00046 2.09140 A6 2.09682 -0.00002 0.00000 0.00164 0.00139 2.09821 A7 2.07742 0.00001 0.00000 -0.00340 -0.00402 2.07340 A8 2.10588 -0.00002 0.00000 -0.00482 -0.00540 2.10047 A9 1.70235 -0.00004 0.00000 0.00651 0.00724 1.70960 A10 2.02376 0.00004 0.00000 -0.00318 -0.00239 2.02137 A11 1.73639 0.00002 0.00000 0.00179 0.00201 1.73840 A12 1.63891 -0.00005 0.00000 0.01938 0.01843 1.65735 A13 2.07675 0.00001 0.00000 0.00205 0.00119 2.07794 A14 2.10318 0.00001 0.00000 0.01083 0.01014 2.11332 A15 1.70737 -0.00003 0.00000 -0.02738 -0.02663 1.68074 A16 2.02311 0.00003 0.00000 0.00275 0.00355 2.02665 A17 1.73620 -0.00003 0.00000 -0.00051 -0.00022 1.73598 A18 1.64358 -0.00005 0.00000 -0.00823 -0.00922 1.63437 A19 1.92345 0.00000 0.00000 -0.00079 -0.00066 1.92279 A20 1.88544 -0.00005 0.00000 0.00258 0.00273 1.88817 A21 1.96894 0.00005 0.00000 0.00019 -0.00026 1.96868 A22 1.83847 0.00002 0.00000 -0.00220 -0.00226 1.83621 A23 1.93683 -0.00001 0.00000 0.00095 0.00121 1.93803 A24 1.90529 -0.00001 0.00000 -0.00085 -0.00084 1.90445 A25 1.96893 0.00001 0.00000 -0.00034 -0.00069 1.96824 A26 1.88636 -0.00003 0.00000 -0.00134 -0.00124 1.88511 A27 1.92326 0.00000 0.00000 -0.00123 -0.00111 1.92214 A28 1.90492 0.00000 0.00000 0.00223 0.00220 1.90713 A29 1.93719 0.00000 0.00000 -0.00131 -0.00108 1.93611 A30 1.83773 0.00001 0.00000 0.00221 0.00216 1.83988 A31 1.92162 0.00023 0.00000 0.00732 0.00705 1.92867 A32 1.91326 -0.00014 0.00000 0.00018 0.00517 1.91842 A33 1.91474 -0.00015 0.00000 -0.01113 -0.00612 1.90862 A34 1.91821 -0.00018 0.00000 0.00514 0.00893 1.92714 A35 1.91826 -0.00017 0.00000 0.00492 0.00881 1.92706 A36 1.87726 0.00041 0.00000 -0.00680 -0.02481 1.85245 A37 1.86362 -0.00028 0.00000 -0.01530 -0.03561 1.82801 A38 1.86410 -0.00026 0.00000 -0.01905 -0.04221 1.82188 A39 1.80261 -0.00015 0.00000 -0.02330 -0.01919 1.78342 A40 1.54240 0.00000 0.00000 0.02318 0.02285 1.56525 A41 1.86504 0.00002 0.00000 0.02040 0.02035 1.88539 A42 2.02302 0.00007 0.00000 0.00935 0.01215 2.03517 A43 1.90623 0.00002 0.00000 -0.01175 -0.01711 1.88912 A44 2.22051 -0.00003 0.00000 -0.01013 -0.00938 2.21114 A45 1.80324 -0.00023 0.00000 -0.03263 -0.02917 1.77407 A46 1.87043 0.00000 0.00000 -0.01852 -0.01817 1.85226 A47 1.54971 -0.00003 0.00000 -0.02738 -0.02736 1.52235 A48 1.90451 0.00009 0.00000 0.00218 -0.00478 1.89973 A49 2.02093 0.00005 0.00000 0.02451 0.02657 2.04750 A50 2.21663 0.00001 0.00000 0.01774 0.01801 2.23465 D1 0.00181 -0.00002 0.00000 -0.01684 -0.01683 -0.01502 D2 -2.89726 0.00003 0.00000 -0.00636 -0.00608 -2.90334 D3 2.89911 -0.00006 0.00000 -0.01242 -0.01271 2.88640 D4 0.00004 -0.00001 0.00000 -0.00195 -0.00197 -0.00193 D5 2.98983 -0.00002 0.00000 -0.01334 -0.01371 2.97612 D6 -0.58808 0.00011 0.00000 0.02759 0.02767 -0.56041 D7 1.14964 0.00003 0.00000 0.00343 0.00239 1.15203 D8 0.09341 0.00001 0.00000 -0.01779 -0.01784 0.07557 D9 2.79868 0.00014 0.00000 0.02315 0.02354 2.82223 D10 -1.74677 0.00006 0.00000 -0.00102 -0.00174 -1.74851 D11 -2.98593 0.00001 0.00000 -0.01323 -0.01288 -2.99881 D12 0.58132 -0.00008 0.00000 0.01778 0.01778 0.59910 D13 -1.14839 0.00001 0.00000 -0.00812 -0.00727 -1.15567 D14 -0.08771 -0.00004 0.00000 -0.02387 -0.02381 -0.11151 D15 -2.80364 -0.00013 0.00000 0.00715 0.00686 -2.79679 D16 1.74983 -0.00004 0.00000 -0.01876 -0.01820 1.73164 D17 -0.54711 0.00007 0.00000 -0.03163 -0.03145 -0.57856 D18 1.56068 0.00007 0.00000 -0.02996 -0.02997 1.53071 D19 -2.72296 0.00007 0.00000 -0.02872 -0.02868 -2.75164 D20 3.00769 0.00000 0.00000 -0.00149 -0.00131 3.00638 D21 -1.16771 -0.00001 0.00000 0.00018 0.00017 -1.16754 D22 0.83183 -0.00001 0.00000 0.00142 0.00146 0.83329 D23 1.21819 -0.00001 0.00000 -0.01290 -0.01262 1.20558 D24 -2.95720 -0.00002 0.00000 -0.01123 -0.01114 -2.96834 D25 -0.95766 -0.00002 0.00000 -0.00999 -0.00985 -0.96751 D26 -1.01286 0.00002 0.00000 0.00588 0.00919 -1.00367 D27 -3.04199 -0.00003 0.00000 -0.00756 -0.00709 -3.04908 D28 0.99683 -0.00001 0.00000 -0.00944 -0.01059 0.98624 D29 1.10287 0.00003 0.00000 0.00458 0.00752 1.11039 D30 -0.92626 -0.00003 0.00000 -0.00887 -0.00876 -0.93502 D31 3.11256 0.00000 0.00000 -0.01074 -0.01226 3.10030 D32 -3.13588 0.00006 0.00000 0.00592 0.00963 -3.12624 D33 1.11818 0.00001 0.00000 -0.00752 -0.00665 1.11153 D34 -1.12618 0.00003 0.00000 -0.00940 -0.01015 -1.13633 D35 2.73637 -0.00007 0.00000 -0.04008 -0.04022 2.69615 D36 -1.54680 -0.00007 0.00000 -0.04167 -0.04175 -1.58855 D37 0.56084 -0.00009 0.00000 -0.04085 -0.04110 0.51973 D38 -0.82876 0.00005 0.00000 -0.00059 -0.00062 -0.82938 D39 1.17125 0.00005 0.00000 -0.00219 -0.00215 1.16910 D40 -3.00430 0.00003 0.00000 -0.00137 -0.00150 -3.00579 D41 0.96279 0.00000 0.00000 -0.00490 -0.00498 0.95781 D42 2.96281 -0.00001 0.00000 -0.00649 -0.00651 2.95630 D43 -1.21274 -0.00002 0.00000 -0.00567 -0.00586 -1.21860 D44 1.01895 -0.00001 0.00000 -0.03837 -0.04213 0.97682 D45 -0.99129 0.00000 0.00000 -0.01851 -0.01741 -1.00870 D46 3.04781 0.00001 0.00000 -0.02306 -0.02326 3.02455 D47 -1.09742 0.00000 0.00000 -0.03275 -0.03614 -1.13356 D48 -3.10766 0.00001 0.00000 -0.01289 -0.01142 -3.11908 D49 0.93144 0.00002 0.00000 -0.01744 -0.01727 0.91417 D50 3.14098 -0.00002 0.00000 -0.03364 -0.03769 3.10328 D51 1.13074 -0.00001 0.00000 -0.01378 -0.01297 1.11777 D52 -1.11334 0.00000 0.00000 -0.01833 -0.01883 -1.13217 D53 -0.00806 0.00001 0.00000 0.04054 0.04050 0.03245 D54 -2.10522 0.00004 0.00000 0.04091 0.04100 -2.06422 D55 2.16017 0.00002 0.00000 0.03765 0.03769 2.19786 D56 -2.17626 -0.00002 0.00000 0.04071 0.04064 -2.13562 D57 2.00976 0.00001 0.00000 0.04108 0.04115 2.05091 D58 -0.00804 -0.00001 0.00000 0.03782 0.03783 0.02979 D59 2.08821 -0.00002 0.00000 0.04334 0.04320 2.13141 D60 -0.00895 0.00000 0.00000 0.04371 0.04370 0.03475 D61 -2.02675 -0.00001 0.00000 0.04045 0.04039 -1.98636 D62 -2.20564 -0.00011 0.00000 -0.31671 -0.31361 -2.51925 D63 1.96326 -0.00019 0.00000 -0.32916 -0.33157 1.63168 D64 -0.12471 -0.00012 0.00000 -0.33397 -0.33238 -0.45709 D65 2.20124 0.00016 0.00000 0.34748 0.34441 2.54565 D66 -1.96668 0.00024 0.00000 0.35257 0.35486 -1.61182 D67 0.12126 0.00017 0.00000 0.35752 0.35575 0.47701 D68 2.06138 -0.00002 0.00000 0.19128 0.18891 2.25029 D69 -2.56867 -0.00008 0.00000 0.20863 0.20855 -2.36013 D70 0.08140 0.00002 0.00000 0.18416 0.18172 0.26312 D71 -2.05794 -0.00004 0.00000 -0.21091 -0.20773 -2.26567 D72 -0.07224 -0.00012 0.00000 -0.24680 -0.24360 -0.31584 D73 2.56400 0.00010 0.00000 -0.16991 -0.16810 2.39590 D74 -0.00324 -0.00001 0.00000 0.01625 0.01625 0.01301 D75 -1.94475 0.00022 0.00000 0.06208 0.06045 -1.88430 D76 1.77422 -0.00005 0.00000 -0.02747 -0.02751 1.74672 D77 1.93568 -0.00016 0.00000 -0.00604 -0.00402 1.93166 D78 -0.00583 0.00007 0.00000 0.03980 0.04018 0.03435 D79 -2.57004 -0.00020 0.00000 -0.04975 -0.04778 -2.61782 D80 -1.76823 -0.00001 0.00000 -0.02712 -0.02695 -1.79519 D81 2.57344 0.00022 0.00000 0.01871 0.01724 2.59069 D82 0.00923 -0.00006 0.00000 -0.07083 -0.07071 -0.06148 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.631272 0.001800 NO RMS Displacement 0.092964 0.001200 NO Predicted change in Energy=-5.049005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178354 0.843559 0.080297 2 6 0 0.192166 2.254209 0.079997 3 6 0 -0.097143 2.913745 -1.102533 4 6 0 -0.139284 0.181687 -1.088611 5 1 0 0.625992 0.300725 0.908907 6 1 0 0.648065 2.790480 0.907953 7 1 0 0.041883 3.992970 -1.148911 8 1 0 -0.001263 -0.897172 -1.139724 9 6 0 -1.111443 0.776971 -2.084291 10 1 0 -0.907980 0.387909 -3.091292 11 1 0 -2.120140 0.418548 -1.835106 12 6 0 -1.106778 2.335597 -2.075042 13 1 0 -2.102424 2.699381 -1.787160 14 1 0 -0.930886 2.733441 -3.083571 15 6 0 3.608771 1.571067 -1.320789 16 1 0 4.044803 1.574003 -0.319407 17 1 0 4.405024 1.565270 -2.090631 18 8 0 2.770126 2.701457 -1.485481 19 8 0 2.769983 0.432081 -1.466256 20 6 0 1.715305 2.248488 -2.283628 21 1 0 1.412963 2.892995 -3.099111 22 6 0 1.739019 0.865738 -2.288433 23 1 0 1.416040 0.196778 -3.073726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410717 0.000000 3 C 2.400137 1.384581 0.000000 4 C 1.380332 2.402260 2.732419 0.000000 5 H 1.087034 2.165963 3.375898 2.142404 0.000000 6 H 2.167059 1.086712 2.147692 3.378164 2.489853 7 H 3.383544 2.134500 1.089131 3.816063 4.267139 8 H 2.133274 3.384720 3.812304 1.088852 2.454647 9 C 2.520606 2.926733 2.560948 1.513551 3.493526 10 H 3.383300 3.840634 3.315489 2.155030 4.285121 11 H 3.022000 3.519095 3.294722 2.130059 3.883907 12 C 2.919457 2.517552 1.516375 2.558988 4.005889 13 H 3.483305 2.991587 2.129746 3.268130 4.524000 14 H 3.848653 3.391028 2.156883 3.334359 4.927662 15 C 3.776251 3.755273 3.947685 4.004023 3.934754 16 H 3.955090 3.932559 4.423111 4.476249 3.849450 17 H 4.806093 4.788991 4.802523 4.854800 4.987724 18 O 3.552566 3.049037 2.900507 3.869291 4.011723 19 O 3.045928 3.515137 3.809378 2.944341 3.202398 20 C 3.150268 2.811887 2.263298 3.023117 3.895211 21 H 3.979080 3.464840 2.503432 3.715208 4.837705 22 C 2.836732 3.151201 2.995360 2.331420 3.432354 23 H 3.449355 3.959401 3.682014 2.521892 4.061570 6 7 8 9 10 6 H 0.000000 7 H 2.458481 0.000000 8 H 4.267714 4.890341 0.000000 9 C 4.012930 3.542279 2.219789 0.000000 10 H 4.918088 4.203754 2.506429 1.098553 0.000000 11 H 4.562170 4.233403 2.589270 1.099105 1.745931 12 C 3.490652 2.219015 3.542284 1.558660 2.205850 13 H 3.851898 2.584334 4.215358 2.183114 2.910388 14 H 4.292854 2.505115 4.221859 2.204299 2.345657 15 C 3.901287 4.314841 4.376909 4.847055 4.993555 16 H 3.811044 4.750037 4.811473 5.507899 5.798295 17 H 4.960583 5.081099 5.136459 5.572510 5.533129 18 O 3.199936 3.037202 4.555247 4.373648 4.632451 19 O 3.962505 4.497018 3.090848 3.945426 4.021207 20 C 3.408657 2.670420 3.761688 3.193055 3.315977 21 H 4.080703 2.625469 4.494952 3.446743 3.415010 22 C 3.887376 3.736089 2.730561 2.859141 2.807046 23 H 4.813610 4.472616 2.635496 2.775567 2.331932 11 12 13 14 15 11 H 0.000000 12 C 2.181639 0.000000 13 H 2.281405 1.098419 0.000000 14 H 2.886472 1.098339 1.747668 0.000000 15 C 5.866281 4.836301 5.840235 5.006696 0.000000 16 H 6.452825 5.495550 6.419437 5.808819 1.092199 17 H 6.630086 5.565394 6.612502 5.551801 1.107569 18 O 5.408199 3.938505 4.881880 4.031427 1.417121 19 O 4.904033 4.361568 5.383677 4.648484 1.421976 20 C 4.273230 2.831122 3.876188 2.806673 2.229613 21 H 4.494821 2.776420 3.757212 2.349325 3.119535 22 C 3.911342 3.210075 4.286048 3.353946 2.220315 23 H 3.753389 3.454928 4.505314 3.455838 3.125625 16 17 18 19 20 16 H 0.000000 17 H 1.807504 0.000000 18 O 2.062931 2.080870 0.000000 19 O 2.060197 2.085023 2.269458 0.000000 20 C 3.120843 2.781838 1.398166 2.253837 0.000000 21 H 4.048836 3.425247 2.117163 3.250203 1.082502 22 C 3.113735 2.763341 2.253393 1.388136 1.382962 23 H 4.048879 3.431221 3.260290 2.114827 2.218857 21 22 23 21 H 0.000000 22 C 2.207551 0.000000 23 H 2.696338 1.080975 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846300 -0.734836 1.449050 2 6 0 -0.819699 0.675349 1.477236 3 6 0 -1.075848 1.360846 0.301844 4 6 0 -1.143062 -1.370430 0.260240 5 1 0 -0.422703 -1.298173 2.276613 6 1 0 -0.378045 1.190793 2.325883 7 1 0 -0.926020 2.439404 0.280200 8 1 0 -1.013691 -2.449332 0.190742 9 6 0 -2.086718 -0.746361 -0.745188 10 1 0 -1.863773 -1.117370 -1.754875 11 1 0 -3.104067 -1.100021 -0.526199 12 6 0 -2.068138 0.811662 -0.704710 13 1 0 -3.066779 1.179147 -0.432321 14 1 0 -1.865587 1.227664 -1.700835 15 6 0 2.621769 -0.012471 0.141093 16 1 0 3.034754 -0.033473 1.151985 17 1 0 3.435365 -0.010635 -0.610417 18 8 0 1.797398 1.128884 -0.020007 19 8 0 1.776244 -1.140325 -0.046115 20 6 0 0.757078 0.701834 -0.850807 21 1 0 0.479353 1.365177 -1.659916 22 6 0 0.768360 -0.680714 -0.882685 23 1 0 0.457406 -1.330922 -1.688319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674982 0.9966200 0.9245633 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5134775033 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= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.011749 0.000686 0.004719 Ang= -1.45 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490070086 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -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 -0.000318707 0.000142679 0.001141348 2 6 -0.000031052 0.000291841 -0.000435157 3 6 -0.000575037 -0.000053867 0.000481980 4 6 0.000746034 -0.000518486 -0.001027244 5 1 0.000037373 -0.000000359 -0.000017579 6 1 0.000222383 -0.000025608 -0.000056526 7 1 0.000186061 -0.000076521 -0.000225173 8 1 -0.000401745 -0.000058635 0.000093754 9 6 -0.000451473 0.000485845 -0.000009736 10 1 0.000082424 0.000117735 0.000106422 11 1 0.000159501 -0.000004478 0.000031262 12 6 0.000774035 -0.000308528 -0.000044632 13 1 0.000024217 -0.000030969 0.000122546 14 1 -0.000021744 -0.000103248 0.000049083 15 6 -0.001461902 -0.000918738 0.002601360 16 1 -0.000635728 0.000376558 0.000507917 17 1 -0.001994011 -0.000293967 0.000129025 18 8 0.001999161 0.001908367 -0.000932836 19 8 0.006043320 -0.001310021 -0.001186115 20 6 0.000445828 0.001585919 -0.001306367 21 1 -0.000272656 0.000124595 0.000203770 22 6 -0.004799039 -0.001426677 0.000106383 23 1 0.000242757 0.000096562 -0.000333486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006043320 RMS 0.001193490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194705 RMS 0.000526470 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 --- -0.03889 0.00028 0.00165 0.00268 0.00420 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03489 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05187 0.05471 0.07196 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09376 Eigenvalues --- 0.09509 0.09994 0.10655 0.10955 0.11802 Eigenvalues --- 0.11870 0.12560 0.14557 0.18552 0.18962 Eigenvalues --- 0.22747 0.25285 0.25516 0.25887 0.28491 Eigenvalues --- 0.28654 0.29879 0.30408 0.31510 0.31810 Eigenvalues --- 0.31910 0.32728 0.33950 0.35263 0.35271 Eigenvalues --- 0.35972 0.36063 0.36964 0.38789 0.39044 Eigenvalues --- 0.41453 0.41527 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D81 D69 1 -0.56384 -0.55996 0.17547 -0.17412 0.15656 D73 R24 D12 D6 D76 1 -0.15366 0.12360 0.11775 -0.11771 0.11217 RFO step: Lambda0=8.630827898D-06 Lambda=-1.33690173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04977438 RMS(Int)= 0.00293263 Iteration 2 RMS(Cart)= 0.00357098 RMS(Int)= 0.00095918 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00095917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66587 0.00043 0.00000 0.00217 0.00192 2.66779 R2 2.60845 0.00097 0.00000 0.00478 0.00468 2.61313 R3 2.05420 0.00000 0.00000 0.00011 0.00011 2.05430 R4 2.61648 -0.00011 0.00000 -0.00334 -0.00348 2.61300 R5 2.05359 0.00004 0.00000 0.00072 0.00072 2.05431 R6 2.05816 -0.00004 0.00000 -0.00046 -0.00046 2.05769 R7 2.86553 -0.00035 0.00000 -0.00365 -0.00340 2.86214 R8 4.27701 -0.00029 0.00000 0.06845 0.06840 4.34542 R9 2.05763 0.00000 0.00000 0.00013 0.00013 2.05776 R10 2.86020 0.00006 0.00000 0.00174 0.00194 2.86213 R11 4.40575 -0.00023 0.00000 -0.04634 -0.04649 4.35926 R12 2.07596 -0.00012 0.00000 -0.00033 -0.00033 2.07563 R13 2.07701 -0.00014 0.00000 -0.00077 -0.00077 2.07624 R14 2.94544 -0.00019 0.00000 -0.00280 -0.00223 2.94321 R15 2.07571 0.00000 0.00000 0.00064 0.00064 2.07635 R16 2.07556 -0.00009 0.00000 -0.00025 -0.00025 2.07531 R17 2.06396 0.00021 0.00000 0.00308 0.00308 2.06704 R18 2.09300 -0.00152 0.00000 -0.00667 -0.00667 2.08633 R19 2.67797 0.00024 0.00000 0.00801 0.00808 2.68605 R20 2.68714 -0.00107 0.00000 -0.00292 -0.00335 2.68379 R21 2.64215 0.00092 0.00000 -0.00932 -0.00893 2.63322 R22 2.62320 0.00319 0.00000 0.01124 0.01100 2.63419 R23 2.04563 0.00000 0.00000 -0.00201 -0.00201 2.04363 R24 2.61342 0.00187 0.00000 0.00125 0.00116 2.61458 R25 2.04275 0.00011 0.00000 0.00059 0.00059 2.04333 A1 2.07322 -0.00019 0.00000 -0.00401 -0.00383 2.06939 A2 2.08918 0.00011 0.00000 0.00125 0.00112 2.09030 A3 2.09535 0.00006 0.00000 0.00095 0.00086 2.09620 A4 2.06514 0.00021 0.00000 0.00341 0.00355 2.06869 A5 2.09140 -0.00011 0.00000 -0.00122 -0.00131 2.09009 A6 2.09821 -0.00009 0.00000 -0.00113 -0.00121 2.09700 A7 2.07340 0.00008 0.00000 0.00417 0.00392 2.07732 A8 2.10047 -0.00013 0.00000 0.00371 0.00348 2.10395 A9 1.70960 0.00020 0.00000 -0.00886 -0.00861 1.70099 A10 2.02137 0.00010 0.00000 0.00228 0.00246 2.02384 A11 1.73840 -0.00022 0.00000 -0.00377 -0.00371 1.73469 A12 1.65735 -0.00011 0.00000 -0.01034 -0.01062 1.64673 A13 2.07794 0.00012 0.00000 0.00002 -0.00030 2.07764 A14 2.11332 -0.00030 0.00000 -0.00529 -0.00551 2.10781 A15 1.68074 0.00011 0.00000 0.01634 0.01656 1.69731 A16 2.02665 0.00013 0.00000 -0.00372 -0.00349 2.02316 A17 1.73598 0.00013 0.00000 0.00145 0.00153 1.73751 A18 1.63437 -0.00011 0.00000 0.00517 0.00487 1.63924 A19 1.92279 -0.00003 0.00000 -0.00083 -0.00079 1.92200 A20 1.88817 -0.00007 0.00000 -0.00132 -0.00129 1.88688 A21 1.96868 0.00008 0.00000 0.00070 0.00059 1.96927 A22 1.83621 0.00006 0.00000 0.00157 0.00155 1.83776 A23 1.93803 -0.00003 0.00000 -0.00122 -0.00116 1.93687 A24 1.90445 0.00000 0.00000 0.00119 0.00119 1.90564 A25 1.96824 0.00037 0.00000 0.00140 0.00134 1.96958 A26 1.88511 -0.00018 0.00000 -0.00076 -0.00074 1.88437 A27 1.92214 -0.00004 0.00000 0.00168 0.00169 1.92384 A28 1.90713 -0.00014 0.00000 -0.00176 -0.00179 1.90533 A29 1.93611 -0.00013 0.00000 0.00028 0.00034 1.93645 A30 1.83988 0.00010 0.00000 -0.00109 -0.00109 1.83879 A31 1.92867 0.00107 0.00000 0.00276 0.00264 1.93131 A32 1.91842 -0.00039 0.00000 -0.00699 -0.00573 1.91269 A33 1.90862 0.00001 0.00000 0.00523 0.00655 1.91518 A34 1.92714 -0.00127 0.00000 -0.01260 -0.01137 1.91577 A35 1.92706 -0.00156 0.00000 -0.01397 -0.01269 1.91437 A36 1.85245 0.00216 0.00000 0.02641 0.02118 1.87364 A37 1.82801 -0.00054 0.00000 0.02641 0.02064 1.84865 A38 1.82188 -0.00067 0.00000 0.03486 0.02772 1.84961 A39 1.78342 -0.00019 0.00000 0.00021 0.00156 1.78498 A40 1.56525 0.00017 0.00000 -0.01736 -0.01744 1.54781 A41 1.88539 -0.00022 0.00000 -0.01610 -0.01615 1.86924 A42 2.03517 -0.00002 0.00000 -0.00470 -0.00416 2.03101 A43 1.88912 0.00025 0.00000 0.01493 0.01327 1.90239 A44 2.21114 -0.00012 0.00000 0.00886 0.00891 2.22004 A45 1.77407 0.00052 0.00000 0.01605 0.01689 1.79097 A46 1.85226 0.00001 0.00000 0.01472 0.01487 1.86712 A47 1.52235 0.00034 0.00000 0.02039 0.02046 1.54281 A48 1.89973 -0.00039 0.00000 0.00369 0.00145 1.90118 A49 2.04750 0.00024 0.00000 -0.01686 -0.01636 2.03114 A50 2.23465 -0.00024 0.00000 -0.01221 -0.01237 2.22228 D1 -0.01502 0.00014 0.00000 0.01645 0.01644 0.00142 D2 -2.90334 0.00009 0.00000 0.01198 0.01206 -2.89128 D3 2.88640 0.00007 0.00000 0.00818 0.00809 2.89449 D4 -0.00193 0.00002 0.00000 0.00372 0.00371 0.00178 D5 2.97612 0.00012 0.00000 0.00991 0.00981 2.98592 D6 -0.56041 -0.00001 0.00000 -0.01692 -0.01690 -0.57731 D7 1.15203 -0.00013 0.00000 -0.00164 -0.00196 1.15008 D8 0.07557 0.00018 0.00000 0.01816 0.01816 0.09373 D9 2.82223 0.00006 0.00000 -0.00866 -0.00855 2.81368 D10 -1.74851 -0.00006 0.00000 0.00662 0.00639 -1.74212 D11 -2.99881 -0.00005 0.00000 0.00990 0.01001 -2.98880 D12 0.59910 -0.00021 0.00000 -0.01554 -0.01555 0.58354 D13 -1.15567 -0.00017 0.00000 0.00130 0.00153 -1.15414 D14 -0.11151 0.00000 0.00000 0.01437 0.01440 -0.09711 D15 -2.79679 -0.00016 0.00000 -0.01107 -0.01116 -2.80795 D16 1.73164 -0.00012 0.00000 0.00577 0.00592 1.73755 D17 -0.57856 0.00008 0.00000 0.01595 0.01600 -0.56256 D18 1.53071 0.00001 0.00000 0.01410 0.01409 1.54480 D19 -2.75164 0.00001 0.00000 0.01328 0.01328 -2.73837 D20 3.00638 -0.00007 0.00000 -0.00922 -0.00917 2.99721 D21 -1.16754 -0.00014 0.00000 -0.01108 -0.01108 -1.17861 D22 0.83329 -0.00014 0.00000 -0.01190 -0.01189 0.82140 D23 1.20558 0.00022 0.00000 -0.00008 0.00002 1.20560 D24 -2.96834 0.00015 0.00000 -0.00193 -0.00188 -2.97022 D25 -0.96751 0.00014 0.00000 -0.00275 -0.00270 -0.97021 D26 -1.00367 -0.00008 0.00000 -0.00423 -0.00329 -1.00696 D27 -3.04908 -0.00008 0.00000 0.00474 0.00495 -3.04412 D28 0.98624 0.00003 0.00000 0.00642 0.00607 0.99231 D29 1.11039 0.00000 0.00000 -0.00336 -0.00253 1.10786 D30 -0.93502 0.00000 0.00000 0.00561 0.00571 -0.92931 D31 3.10030 0.00011 0.00000 0.00729 0.00682 3.10713 D32 -3.12624 0.00004 0.00000 -0.00413 -0.00310 -3.12934 D33 1.11153 0.00004 0.00000 0.00484 0.00515 1.11668 D34 -1.13633 0.00015 0.00000 0.00652 0.00626 -1.13007 D35 2.69615 -0.00001 0.00000 0.01610 0.01605 2.71220 D36 -1.58855 0.00001 0.00000 0.01679 0.01677 -1.57179 D37 0.51973 0.00001 0.00000 0.01782 0.01775 0.53748 D38 -0.82938 -0.00013 0.00000 -0.00916 -0.00915 -0.83853 D39 1.16910 -0.00012 0.00000 -0.00846 -0.00844 1.16066 D40 -3.00579 -0.00011 0.00000 -0.00743 -0.00746 -3.01325 D41 0.95781 -0.00001 0.00000 -0.00551 -0.00553 0.95228 D42 2.95630 0.00000 0.00000 -0.00481 -0.00482 2.95148 D43 -1.21860 0.00000 0.00000 -0.00378 -0.00384 -1.22244 D44 0.97682 -0.00010 0.00000 0.02410 0.02291 0.99972 D45 -1.00870 0.00011 0.00000 0.00832 0.00868 -1.00001 D46 3.02455 0.00025 0.00000 0.01191 0.01179 3.03634 D47 -1.13356 -0.00028 0.00000 0.01949 0.01843 -1.11514 D48 -3.11908 -0.00007 0.00000 0.00372 0.00420 -3.11487 D49 0.91417 0.00007 0.00000 0.00730 0.00732 0.92149 D50 3.10328 -0.00041 0.00000 0.02193 0.02068 3.12396 D51 1.11777 -0.00020 0.00000 0.00616 0.00646 1.12423 D52 -1.13217 -0.00007 0.00000 0.00975 0.00957 -1.12260 D53 0.03245 -0.00007 0.00000 -0.01645 -0.01645 0.01600 D54 -2.06422 0.00002 0.00000 -0.01518 -0.01515 -2.07937 D55 2.19786 0.00006 0.00000 -0.01298 -0.01296 2.18490 D56 -2.13562 -0.00006 0.00000 -0.01494 -0.01495 -2.15057 D57 2.05091 0.00003 0.00000 -0.01367 -0.01366 2.03725 D58 0.02979 0.00007 0.00000 -0.01147 -0.01146 0.01833 D59 2.13141 -0.00010 0.00000 -0.01685 -0.01688 2.11453 D60 0.03475 -0.00002 0.00000 -0.01558 -0.01558 0.01917 D61 -1.98636 0.00002 0.00000 -0.01338 -0.01339 -1.99975 D62 -2.51925 -0.00019 0.00000 0.15271 0.15357 -2.36568 D63 1.63168 -0.00043 0.00000 0.16225 0.16143 1.79311 D64 -0.45709 0.00085 0.00000 0.17019 0.17043 -0.28666 D65 2.54565 -0.00058 0.00000 -0.18107 -0.18182 2.36383 D66 -1.61182 -0.00024 0.00000 -0.18320 -0.18245 -1.79428 D67 0.47701 -0.00133 0.00000 -0.19024 -0.19061 0.28640 D68 2.25029 -0.00091 0.00000 -0.09664 -0.09710 2.15319 D69 -2.36013 -0.00082 0.00000 -0.11775 -0.11740 -2.47753 D70 0.26312 -0.00067 0.00000 -0.08440 -0.08477 0.17836 D71 -2.26567 0.00140 0.00000 0.11253 0.11332 -2.15235 D72 -0.31584 0.00150 0.00000 0.13749 0.13828 -0.17756 D73 2.39590 0.00067 0.00000 0.08454 0.08508 2.48098 D74 0.01301 0.00003 0.00000 -0.00831 -0.00831 0.00470 D75 -1.88430 -0.00040 0.00000 -0.03487 -0.03522 -1.91952 D76 1.74672 0.00040 0.00000 0.02619 0.02609 1.77280 D77 1.93166 -0.00018 0.00000 -0.00866 -0.00807 1.92359 D78 0.03435 -0.00061 0.00000 -0.03522 -0.03498 -0.00063 D79 -2.61782 0.00019 0.00000 0.02584 0.02633 -2.59149 D80 -1.79519 0.00004 0.00000 0.02415 0.02435 -1.77084 D81 2.59069 -0.00039 0.00000 -0.00240 -0.00256 2.58813 D82 -0.06148 0.00041 0.00000 0.05866 0.05875 -0.00273 Item Value Threshold Converged? Maximum Force 0.003195 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.323638 0.001800 NO RMS Displacement 0.049514 0.001200 NO Predicted change in Energy=-8.488600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214590 0.849094 0.072644 2 6 0 0.220278 2.260815 0.071386 3 6 0 -0.100833 2.921440 -1.100124 4 6 0 -0.110070 0.188109 -1.097761 5 1 0 0.678742 0.308267 0.893518 6 1 0 0.690295 2.799139 0.890569 7 1 0 0.039270 3.999936 -1.153866 8 1 0 0.024061 -0.891260 -1.149909 9 6 0 -1.111217 0.778490 -2.068892 10 1 0 -0.930165 0.390853 -3.080519 11 1 0 -2.110303 0.413805 -1.793268 12 6 0 -1.114683 2.335948 -2.060984 13 1 0 -2.110035 2.692979 -1.762535 14 1 0 -0.953918 2.734121 -3.071763 15 6 0 3.582477 1.558303 -1.282291 16 1 0 3.873541 1.562613 -0.227907 17 1 0 4.474664 1.557414 -1.932597 18 8 0 2.785416 2.701632 -1.561323 19 8 0 2.789709 0.412232 -1.556176 20 6 0 1.718669 2.244862 -2.332738 21 1 0 1.389136 2.896444 -3.130461 22 6 0 1.720463 0.861292 -2.329588 23 1 0 1.391063 0.203404 -3.121963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411733 0.000000 3 C 2.401977 1.382741 0.000000 4 C 1.382806 2.402529 2.733347 0.000000 5 H 1.087090 2.167610 3.378019 2.145193 0.000000 6 H 2.167480 1.087092 2.145623 3.378093 2.490900 7 H 3.385686 2.135076 1.088885 3.815163 4.269558 8 H 2.135362 3.386095 3.815070 1.088921 2.458264 9 C 2.519708 2.924202 2.559614 1.514576 3.492984 10 H 3.385689 3.841196 3.318678 2.155224 4.288166 11 H 3.012679 3.509984 3.287347 2.129695 3.874110 12 C 2.920628 2.516896 1.514577 2.559347 4.007111 13 H 3.488793 2.996730 2.127881 3.273555 4.529762 14 H 3.847860 3.388531 2.156432 3.330306 4.926844 15 C 3.698849 3.691930 3.931679 3.942890 3.837761 16 H 3.739968 3.731407 4.289851 4.302913 3.610778 17 H 4.761401 4.755052 4.846519 4.857132 4.894519 18 O 3.565234 3.072457 2.931118 3.862192 4.023993 19 O 3.078172 3.559241 3.854782 2.944332 3.235427 20 C 3.161690 2.832886 2.299496 3.016569 3.903918 21 H 3.978829 3.467287 2.518511 3.703318 4.836913 22 C 2.835228 3.158148 3.012127 2.306821 3.432118 23 H 3.465042 3.975067 3.701527 2.520124 4.079520 6 7 8 9 10 6 H 0.000000 7 H 2.458752 0.000000 8 H 4.269246 4.891221 0.000000 9 C 4.010845 3.540990 2.218435 0.000000 10 H 4.918869 4.204435 2.506316 1.098377 0.000000 11 H 4.553696 4.229637 2.583141 1.098697 1.746501 12 C 3.490581 2.218857 3.541422 1.557482 2.203836 13 H 3.859025 2.588074 4.216213 2.181001 2.903268 14 H 4.290423 2.503405 4.218217 2.203403 2.343404 15 C 3.824357 4.304925 4.322060 4.822615 4.996049 16 H 3.593472 4.636764 4.657261 5.371396 5.708416 17 H 4.881966 5.122993 5.139695 5.641575 5.647191 18 O 3.226579 3.064789 4.550079 4.374912 4.631760 19 O 4.011412 4.538545 3.084308 3.951487 4.020142 20 C 3.428481 2.700075 3.755801 3.198143 3.318561 21 H 4.082466 2.635670 4.486950 3.444477 3.414621 22 C 3.896910 3.749642 2.709402 2.844860 2.794823 23 H 4.830044 4.484908 2.637419 2.775083 2.329154 11 12 13 14 15 11 H 0.000000 12 C 2.181184 0.000000 13 H 2.279382 1.098758 0.000000 14 H 2.890612 1.098208 1.747106 0.000000 15 C 5.829126 4.824356 5.824330 5.016337 0.000000 16 H 6.290986 5.370345 6.279809 5.724012 1.093830 17 H 6.684986 5.644768 6.684063 5.670259 1.104037 18 O 5.408883 3.948945 4.899593 4.033002 1.421396 19 O 4.905745 4.381757 5.408502 4.658639 1.420201 20 C 4.278414 2.847812 3.896783 2.815716 2.246905 21 H 4.494180 2.779757 3.762555 2.349403 3.164980 22 C 3.893924 3.206994 4.283613 3.348226 2.247166 23 H 3.750901 3.457193 4.505965 3.450505 3.165823 16 17 18 19 20 16 H 0.000000 17 H 1.807580 0.000000 18 O 2.063827 2.073798 0.000000 19 O 2.064550 2.071764 2.289411 0.000000 20 C 3.088568 2.868485 1.393438 2.260245 0.000000 21 H 4.046752 3.570485 2.109442 3.257498 1.081441 22 C 3.089444 2.868416 2.260799 1.393955 1.383575 23 H 4.047926 3.571628 3.258982 2.109860 2.213087 21 22 23 21 H 0.000000 22 C 2.212017 0.000000 23 H 2.693055 1.081285 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819972 -0.708177 1.466751 2 6 0 -0.813150 0.703538 1.467774 3 6 0 -1.098721 1.366150 0.288211 4 6 0 -1.110153 -1.367172 0.286211 5 1 0 -0.380890 -1.250594 2.300271 6 1 0 -0.367314 1.240270 2.301391 7 1 0 -0.956240 2.444608 0.240276 8 1 0 -0.975370 -2.446574 0.236466 9 6 0 -2.081481 -0.774540 -0.713414 10 1 0 -1.870689 -1.160836 -1.719781 11 1 0 -3.088614 -1.138807 -0.468206 12 6 0 -2.083967 0.782907 -0.703284 13 1 0 -3.087486 1.140319 -0.434070 14 1 0 -1.892867 1.182435 -1.708232 15 6 0 2.587317 0.000251 0.213756 16 1 0 2.846860 0.002770 1.276344 17 1 0 3.498471 -0.000415 -0.409699 18 8 0 1.799809 1.144646 -0.087175 19 8 0 1.802163 -1.144763 -0.085326 20 6 0 0.756149 0.689889 -0.890692 21 1 0 0.451022 1.342916 -1.696898 22 6 0 0.756769 -0.693685 -0.889559 23 1 0 0.450597 -1.350135 -1.692373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516865 0.9974960 0.9262313 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8499756499 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009178 -0.001172 -0.003601 Ang= 1.14 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575230 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -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 -0.000037319 -0.000007236 -0.000261290 2 6 0.000119181 -0.000070446 0.000010610 3 6 -0.000081644 -0.000005082 0.000101724 4 6 0.000114355 0.000131518 0.000147495 5 1 -0.000006033 0.000003086 0.000014742 6 1 -0.000004048 -0.000007336 0.000000642 7 1 0.000021480 0.000009888 0.000020572 8 1 0.000033359 0.000002316 0.000052331 9 6 0.000030835 -0.000069679 0.000008727 10 1 -0.000037978 -0.000010083 -0.000015993 11 1 -0.000006846 -0.000008183 0.000023991 12 6 -0.000062428 0.000043012 0.000001784 13 1 -0.000003604 0.000009019 -0.000064259 14 1 0.000043242 0.000019714 -0.000012835 15 6 -0.000197970 0.000463723 -0.000975685 16 1 -0.000141147 -0.000120494 -0.000105343 17 1 0.000466324 0.000120342 0.000214648 18 8 -0.000342856 -0.000424810 0.000098249 19 8 -0.001341907 -0.000120296 0.000141653 20 6 0.000341306 -0.000323823 0.000162687 21 1 -0.000091449 -0.000005546 0.000062384 22 6 0.001186341 0.000352386 0.000359042 23 1 -0.000001192 0.000018010 0.000014123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341907 RMS 0.000289374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019259 RMS 0.000137718 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00028 0.00184 0.00341 0.00456 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02379 0.02529 0.02832 0.03217 0.03499 Eigenvalues --- 0.03608 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07939 0.08524 0.09193 0.09450 Eigenvalues --- 0.09532 0.10083 0.10657 0.10964 0.11803 Eigenvalues --- 0.11868 0.12638 0.14565 0.18601 0.18984 Eigenvalues --- 0.23138 0.25511 0.25779 0.25890 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31973 0.32738 0.33959 0.35267 0.35273 Eigenvalues --- 0.35972 0.36064 0.37266 0.38790 0.39081 Eigenvalues --- 0.41533 0.41597 0.43844 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.56433 0.55947 0.17479 -0.17412 -0.15706 D73 R24 D12 D6 D17 1 0.15551 -0.12391 -0.11814 0.11712 0.11258 RFO step: Lambda0=5.897543068D-07 Lambda=-2.35575342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908644 RMS(Int)= 0.00005660 Iteration 2 RMS(Cart)= 0.00006814 RMS(Int)= 0.00001758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66779 -0.00010 0.00000 -0.00059 -0.00058 2.66721 R2 2.61313 -0.00022 0.00000 0.00059 0.00059 2.61372 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 2.61300 -0.00001 0.00000 -0.00057 -0.00057 2.61244 R5 2.05431 0.00000 0.00000 0.00003 0.00003 2.05433 R6 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R7 2.86214 0.00001 0.00000 -0.00041 -0.00041 2.86173 R8 4.34542 0.00000 0.00000 0.01414 0.01414 4.35956 R9 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R10 2.86213 0.00000 0.00000 0.00069 0.00069 2.86282 R11 4.35926 -0.00004 0.00000 -0.02082 -0.02082 4.33844 R12 2.07563 0.00001 0.00000 -0.00019 -0.00019 2.07544 R13 2.07624 0.00002 0.00000 -0.00004 -0.00004 2.07620 R14 2.94321 0.00001 0.00000 0.00033 0.00033 2.94354 R15 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07639 R16 2.07531 0.00002 0.00000 0.00034 0.00034 2.07566 R17 2.06704 -0.00014 0.00000 -0.00048 -0.00048 2.06656 R18 2.08633 0.00025 0.00000 0.00094 0.00094 2.08727 R19 2.68605 -0.00042 0.00000 -0.00138 -0.00138 2.68467 R20 2.68379 0.00016 0.00000 0.00061 0.00061 2.68440 R21 2.63322 -0.00056 0.00000 -0.00316 -0.00316 2.63005 R22 2.63419 -0.00102 0.00000 -0.00108 -0.00108 2.63311 R23 2.04363 -0.00002 0.00000 -0.00037 -0.00037 2.04325 R24 2.61458 -0.00034 0.00000 -0.00041 -0.00042 2.61416 R25 2.04333 -0.00002 0.00000 0.00046 0.00046 2.04379 A1 2.06939 0.00004 0.00000 -0.00121 -0.00122 2.06817 A2 2.09030 -0.00003 0.00000 0.00017 0.00017 2.09047 A3 2.09620 -0.00002 0.00000 0.00090 0.00091 2.09711 A4 2.06869 -0.00004 0.00000 0.00098 0.00097 2.06966 A5 2.09009 0.00001 0.00000 0.00001 0.00001 2.09010 A6 2.09700 0.00003 0.00000 -0.00061 -0.00061 2.09640 A7 2.07732 -0.00001 0.00000 0.00003 0.00003 2.07735 A8 2.10395 0.00005 0.00000 0.00376 0.00370 2.10766 A9 1.70099 -0.00008 0.00000 -0.00460 -0.00457 1.69641 A10 2.02384 -0.00002 0.00000 0.00020 0.00021 2.02404 A11 1.73469 0.00003 0.00000 0.00092 0.00092 1.73561 A12 1.64673 0.00002 0.00000 -0.00573 -0.00574 1.64099 A13 2.07764 -0.00002 0.00000 -0.00093 -0.00093 2.07671 A14 2.10781 0.00004 0.00000 -0.00353 -0.00359 2.10421 A15 1.69731 -0.00004 0.00000 0.00418 0.00420 1.70150 A16 2.02316 -0.00002 0.00000 0.00018 0.00018 2.02335 A17 1.73751 0.00000 0.00000 -0.00110 -0.00110 1.73641 A18 1.63924 0.00005 0.00000 0.00729 0.00729 1.64653 A19 1.92200 0.00000 0.00000 0.00100 0.00103 1.92303 A20 1.88688 0.00001 0.00000 -0.00172 -0.00169 1.88518 A21 1.96927 -0.00001 0.00000 0.00007 -0.00003 1.96924 A22 1.83776 -0.00001 0.00000 0.00097 0.00096 1.83871 A23 1.93687 0.00000 0.00000 -0.00039 -0.00036 1.93651 A24 1.90564 0.00001 0.00000 0.00008 0.00011 1.90575 A25 1.96958 -0.00007 0.00000 -0.00044 -0.00053 1.96905 A26 1.88437 0.00003 0.00000 0.00233 0.00236 1.88673 A27 1.92384 0.00001 0.00000 -0.00127 -0.00124 1.92260 A28 1.90533 0.00002 0.00000 -0.00003 0.00000 1.90533 A29 1.93645 0.00003 0.00000 0.00045 0.00047 1.93692 A30 1.83879 -0.00002 0.00000 -0.00101 -0.00102 1.83777 A31 1.93131 -0.00017 0.00000 -0.00172 -0.00172 1.92958 A32 1.91269 -0.00010 0.00000 -0.00124 -0.00124 1.91146 A33 1.91518 -0.00028 0.00000 -0.00257 -0.00257 1.91260 A34 1.91577 0.00021 0.00000 0.00246 0.00246 1.91823 A35 1.91437 0.00039 0.00000 0.00383 0.00383 1.91820 A36 1.87364 -0.00003 0.00000 -0.00072 -0.00074 1.87290 A37 1.84865 -0.00011 0.00000 -0.00112 -0.00115 1.84750 A38 1.84961 -0.00019 0.00000 -0.00184 -0.00186 1.84775 A39 1.78498 -0.00015 0.00000 0.00048 0.00050 1.78547 A40 1.54781 -0.00002 0.00000 -0.00666 -0.00664 1.54117 A41 1.86924 0.00005 0.00000 -0.00361 -0.00363 1.86561 A42 2.03101 0.00001 0.00000 0.00237 0.00236 2.03337 A43 1.90239 0.00002 0.00000 0.00007 0.00006 1.90245 A44 2.22004 0.00003 0.00000 0.00322 0.00318 2.22323 A45 1.79097 -0.00028 0.00000 -0.00427 -0.00426 1.78671 A46 1.86712 -0.00002 0.00000 0.00396 0.00394 1.87106 A47 1.54281 0.00003 0.00000 0.00663 0.00666 1.54947 A48 1.90118 0.00022 0.00000 -0.00007 -0.00007 1.90111 A49 2.03114 -0.00008 0.00000 -0.00004 -0.00004 2.03110 A50 2.22228 -0.00003 0.00000 -0.00378 -0.00381 2.21847 D1 0.00142 0.00001 0.00000 0.00072 0.00072 0.00215 D2 -2.89128 0.00001 0.00000 -0.00087 -0.00087 -2.89215 D3 2.89449 0.00002 0.00000 0.00024 0.00024 2.89473 D4 0.00178 0.00001 0.00000 -0.00135 -0.00135 0.00043 D5 2.98592 0.00000 0.00000 0.00337 0.00337 2.98930 D6 -0.57731 -0.00001 0.00000 -0.00808 -0.00806 -0.58537 D7 1.15008 0.00003 0.00000 0.00238 0.00237 1.15245 D8 0.09373 -0.00001 0.00000 0.00396 0.00396 0.09769 D9 2.81368 -0.00001 0.00000 -0.00748 -0.00747 2.80621 D10 -1.74212 0.00003 0.00000 0.00297 0.00296 -1.73915 D11 -2.98880 0.00002 0.00000 0.00409 0.00408 -2.98472 D12 0.58354 -0.00001 0.00000 -0.00638 -0.00641 0.57714 D13 -1.15414 0.00000 0.00000 0.00238 0.00239 -1.15175 D14 -0.09711 0.00003 0.00000 0.00578 0.00578 -0.09134 D15 -2.80795 -0.00001 0.00000 -0.00470 -0.00471 -2.81266 D16 1.73755 0.00000 0.00000 0.00407 0.00408 1.74164 D17 -0.56256 0.00003 0.00000 0.02033 0.02033 -0.54223 D18 1.54480 0.00004 0.00000 0.02161 0.02161 1.56641 D19 -2.73837 0.00004 0.00000 0.02104 0.02105 -2.71732 D20 2.99721 0.00000 0.00000 0.01024 0.01023 3.00743 D21 -1.17861 0.00001 0.00000 0.01151 0.01150 -1.16711 D22 0.82140 0.00001 0.00000 0.01094 0.01094 0.83235 D23 1.20560 -0.00004 0.00000 0.01212 0.01211 1.21770 D24 -2.97022 -0.00003 0.00000 0.01340 0.01338 -2.95684 D25 -0.97021 -0.00003 0.00000 0.01282 0.01282 -0.95739 D26 -1.00696 0.00002 0.00000 0.00790 0.00791 -0.99905 D27 -3.04412 0.00003 0.00000 0.00697 0.00698 -3.03715 D28 0.99231 -0.00001 0.00000 0.00682 0.00681 0.99912 D29 1.10786 -0.00001 0.00000 0.00692 0.00692 1.11478 D30 -0.92931 0.00000 0.00000 0.00599 0.00600 -0.92331 D31 3.10713 -0.00004 0.00000 0.00584 0.00583 3.11296 D32 -3.12934 -0.00002 0.00000 0.00599 0.00601 -3.12334 D33 1.11668 -0.00002 0.00000 0.00506 0.00508 1.12176 D34 -1.13007 -0.00005 0.00000 0.00491 0.00491 -1.12516 D35 2.71220 0.00000 0.00000 0.02211 0.02210 2.73430 D36 -1.57179 0.00000 0.00000 0.02284 0.02284 -1.54895 D37 0.53748 0.00000 0.00000 0.02180 0.02180 0.55928 D38 -0.83853 0.00000 0.00000 0.01078 0.01078 -0.82776 D39 1.16066 -0.00001 0.00000 0.01152 0.01152 1.17219 D40 -3.01325 0.00000 0.00000 0.01048 0.01048 -3.00277 D41 0.95228 0.00001 0.00000 0.01332 0.01332 0.96561 D42 2.95148 0.00001 0.00000 0.01405 0.01407 2.96555 D43 -1.22244 0.00001 0.00000 0.01301 0.01303 -1.20941 D44 0.99972 0.00008 0.00000 0.00605 0.00604 1.00577 D45 -1.00001 -0.00004 0.00000 0.00647 0.00648 -0.99354 D46 3.03634 -0.00002 0.00000 0.00723 0.00721 3.04356 D47 -1.11514 0.00011 0.00000 0.00615 0.00614 -1.10899 D48 -3.11487 -0.00001 0.00000 0.00657 0.00658 -3.10830 D49 0.92149 0.00002 0.00000 0.00733 0.00731 0.92880 D50 3.12396 0.00012 0.00000 0.00451 0.00449 3.12846 D51 1.12423 0.00000 0.00000 0.00493 0.00493 1.12916 D52 -1.12260 0.00003 0.00000 0.00569 0.00566 -1.11694 D53 0.01600 -0.00001 0.00000 -0.02606 -0.02606 -0.01006 D54 -2.07937 -0.00003 0.00000 -0.02870 -0.02869 -2.10806 D55 2.18490 -0.00003 0.00000 -0.02771 -0.02772 2.15718 D56 -2.15057 -0.00001 0.00000 -0.02713 -0.02712 -2.17769 D57 2.03725 -0.00002 0.00000 -0.02977 -0.02975 2.00750 D58 0.01833 -0.00003 0.00000 -0.02878 -0.02878 -0.01045 D59 2.11453 -0.00001 0.00000 -0.02813 -0.02814 2.08639 D60 0.01917 -0.00002 0.00000 -0.03077 -0.03077 -0.01161 D61 -1.99975 -0.00003 0.00000 -0.02979 -0.02980 -2.02955 D62 -2.36568 0.00019 0.00000 -0.00822 -0.00823 -2.37391 D63 1.79311 0.00034 0.00000 -0.00687 -0.00687 1.78624 D64 -0.28666 -0.00022 0.00000 -0.01242 -0.01242 -0.29908 D65 2.36383 -0.00002 0.00000 0.00536 0.00536 2.36919 D66 -1.79428 -0.00016 0.00000 0.00403 0.00403 -1.79025 D67 0.28640 0.00028 0.00000 0.00870 0.00870 0.29509 D68 2.15319 0.00011 0.00000 0.00756 0.00754 2.16074 D69 -2.47753 0.00001 0.00000 0.00079 0.00079 -2.47673 D70 0.17836 0.00011 0.00000 0.01138 0.01138 0.18973 D71 -2.15235 -0.00016 0.00000 -0.00412 -0.00411 -2.15646 D72 -0.17756 -0.00022 0.00000 -0.00169 -0.00169 -0.17926 D73 2.48098 -0.00003 0.00000 -0.00952 -0.00954 2.47144 D74 0.00470 0.00001 0.00000 -0.00793 -0.00794 -0.00324 D75 -1.91952 0.00024 0.00000 -0.00488 -0.00489 -1.92441 D76 1.77280 0.00003 0.00000 0.00252 0.00250 1.77530 D77 1.92359 -0.00013 0.00000 -0.00908 -0.00907 1.91452 D78 -0.00063 0.00010 0.00000 -0.00603 -0.00603 -0.00666 D79 -2.59149 -0.00011 0.00000 0.00138 0.00136 -2.59013 D80 -1.77084 -0.00003 0.00000 0.00251 0.00253 -1.76830 D81 2.58813 0.00020 0.00000 0.00557 0.00558 2.59371 D82 -0.00273 -0.00001 0.00000 0.01297 0.01297 0.01024 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.046128 0.001800 NO RMS Displacement 0.009088 0.001200 NO Predicted change in Energy=-1.166554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218921 0.850339 0.071422 2 6 0 0.215932 2.261762 0.072149 3 6 0 -0.108795 2.923082 -1.097617 4 6 0 -0.100912 0.190349 -1.101242 5 1 0 0.685993 0.311066 0.891634 6 1 0 0.681185 2.801831 0.892920 7 1 0 0.028585 4.002016 -1.150138 8 1 0 0.036895 -0.888545 -1.154028 9 6 0 -1.113264 0.776723 -2.063714 10 1 0 -0.947749 0.381526 -3.074967 11 1 0 -2.109043 0.417009 -1.770248 12 6 0 -1.112043 2.334373 -2.067260 13 1 0 -2.110821 2.696554 -1.786945 14 1 0 -0.935352 2.725160 -3.078461 15 6 0 3.581938 1.552616 -1.284370 16 1 0 3.877194 1.550085 -0.231407 17 1 0 4.473019 1.554664 -1.937036 18 8 0 2.784445 2.697704 -1.550965 19 8 0 2.784624 0.409254 -1.558057 20 6 0 1.721610 2.248081 -2.328932 21 1 0 1.391127 2.905930 -3.120830 22 6 0 1.717558 0.864736 -2.329692 23 1 0 1.390107 0.213612 -3.128767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411427 0.000000 3 C 2.402148 1.382441 0.000000 4 C 1.383120 2.401664 2.732747 0.000000 5 H 1.087069 2.167425 3.378082 2.146007 0.000000 6 H 2.167226 1.087106 2.144996 3.377602 2.490770 7 H 3.385485 2.134846 1.088912 3.814179 4.268973 8 H 2.135083 3.385262 3.814828 1.088940 2.458684 9 C 2.517726 2.921304 2.559133 1.514941 3.491167 10 H 3.388313 3.846268 3.327651 2.156217 4.290455 11 H 2.999823 3.493286 3.276252 2.128740 3.861226 12 C 2.923660 2.519099 1.514362 2.559769 4.010207 13 H 3.505672 3.009826 2.129459 3.284964 4.548352 14 H 3.843054 3.386227 2.155484 3.321288 4.921206 15 C 3.693406 3.697706 3.941391 3.930991 3.829222 16 H 3.736885 3.742121 4.303899 4.293113 3.602798 17 H 4.756819 4.760210 4.854916 4.845693 4.887686 18 O 3.553423 3.069496 2.937202 3.848943 4.008221 19 O 3.071252 3.561956 3.860467 2.929661 3.227209 20 C 3.158078 2.834156 2.306977 3.010493 3.898279 21 H 3.973663 3.462824 2.518620 3.698553 4.830155 22 C 2.830454 3.158387 3.015023 2.295805 3.427480 23 H 3.466743 3.977370 3.703175 2.516850 4.082756 6 7 8 9 10 6 H 0.000000 7 H 2.457726 0.000000 8 H 4.268956 4.890570 0.000000 9 C 4.007842 3.541321 2.218899 0.000000 10 H 4.924980 4.214990 2.504518 1.098275 0.000000 11 H 4.534888 4.219746 2.586358 1.098677 1.747041 12 C 3.492399 2.218823 3.541364 1.557655 2.203651 13 H 3.871441 2.585886 4.226843 2.181163 2.893284 14 H 4.288466 2.505587 4.208037 2.204035 2.343669 15 C 3.836078 4.317858 4.306227 4.822273 5.009566 16 H 3.611849 4.654871 4.641772 5.372161 5.721139 17 H 4.893064 5.134367 5.124604 5.641613 5.661789 18 O 3.226007 3.075167 4.535171 4.375525 4.649358 19 O 4.019473 4.546436 3.065540 3.947690 4.028944 20 C 3.430663 2.707799 3.749279 3.204957 3.341567 21 H 4.077382 2.634682 4.483336 3.452968 3.441665 22 C 3.900210 3.753199 2.698298 2.844652 2.809410 23 H 4.834813 4.485612 2.635437 2.778183 2.344496 11 12 13 14 15 11 H 0.000000 12 C 2.181401 0.000000 13 H 2.279607 1.098776 0.000000 14 H 2.901126 1.098391 1.746585 0.000000 15 C 5.823482 4.822605 5.828265 4.999953 0.000000 16 H 6.283862 5.373821 6.292091 5.713765 1.093578 17 H 6.681737 5.640729 6.683815 5.650078 1.104537 18 O 5.403321 3.947301 4.900950 4.021304 1.420668 19 O 4.898270 4.376001 5.408281 4.638239 1.420525 20 C 4.282389 2.847018 3.896460 2.801579 2.244015 21 H 4.502220 2.775346 3.753228 2.333876 3.162862 22 C 3.893110 3.199273 4.278623 3.325622 2.245393 23 H 3.759121 3.447489 4.496886 3.423180 3.162096 16 17 18 19 20 16 H 0.000000 17 H 1.806709 0.000000 18 O 2.062126 2.075301 0.000000 19 O 2.062815 2.075154 2.288461 0.000000 20 C 3.087612 2.864378 1.391765 2.259542 0.000000 21 H 4.045690 3.567260 2.109305 3.258448 1.081243 22 C 3.088128 2.867533 2.259300 1.393382 1.383352 23 H 4.045547 3.566929 3.256432 2.109522 2.211039 21 22 23 21 H 0.000000 22 C 2.213353 0.000000 23 H 2.692330 1.081529 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812494 -0.700580 1.469350 2 6 0 -0.817640 0.710830 1.464543 3 6 0 -1.109225 1.367155 0.283290 4 6 0 -1.097103 -1.365556 0.290441 5 1 0 -0.368648 -1.235961 2.304865 6 1 0 -0.377261 1.254780 2.296399 7 1 0 -0.972010 2.446102 0.230621 8 1 0 -0.956187 -2.444418 0.245847 9 6 0 -2.081935 -0.784502 -0.703303 10 1 0 -1.886494 -1.183283 -1.707785 11 1 0 -3.085278 -1.144712 -0.437517 12 6 0 -2.082969 0.773123 -0.712823 13 1 0 -3.090020 1.134747 -0.463054 14 1 0 -1.877549 1.160337 -1.719962 15 6 0 2.587448 0.001987 0.209173 16 1 0 2.851973 0.003951 1.270274 17 1 0 3.497120 0.002994 -0.417321 18 8 0 1.796309 1.144753 -0.084905 19 8 0 1.800158 -1.143704 -0.083157 20 6 0 0.757221 0.690439 -0.891692 21 1 0 0.448902 1.344726 -1.695393 22 6 0 0.755286 -0.692904 -0.887231 23 1 0 0.452189 -1.347601 -1.692967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530369 0.9986359 0.9271254 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0888927824 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002317 -0.000170 -0.001063 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583192 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -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 0.000062908 -0.000055591 -0.000105433 2 6 -0.000067043 -0.000016289 0.000109261 3 6 0.000158486 0.000084085 -0.000109580 4 6 -0.000151232 0.000061910 0.000132337 5 1 0.000045142 0.000008699 -0.000022392 6 1 -0.000012639 0.000004275 0.000001664 7 1 -0.000067940 0.000012487 0.000045040 8 1 0.000046407 0.000008973 -0.000025321 9 6 0.000138156 -0.000037739 -0.000004657 10 1 0.000008538 -0.000001413 -0.000009122 11 1 -0.000008224 -0.000000675 -0.000009631 12 6 -0.000108764 -0.000028330 -0.000010204 13 1 0.000021234 0.000011454 0.000006938 14 1 -0.000002007 -0.000010123 0.000015215 15 6 0.000057162 -0.000067459 0.000111547 16 1 0.000019488 -0.000026654 0.000024116 17 1 -0.000055821 0.000006294 -0.000031813 18 8 0.000305675 0.000078335 0.000060584 19 8 -0.000174618 0.000115267 0.000114081 20 6 -0.000444365 -0.000044320 0.000085394 21 1 0.000044314 -0.000038192 -0.000072815 22 6 0.000246965 -0.000045982 -0.000353848 23 1 -0.000061818 -0.000019012 0.000048637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444365 RMS 0.000105414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311834 RMS 0.000040238 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00236 0.00355 0.00464 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02833 0.03217 0.03516 Eigenvalues --- 0.03610 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07942 0.08524 0.09193 0.09448 Eigenvalues --- 0.09541 0.10101 0.10657 0.10964 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18600 0.18982 Eigenvalues --- 0.23131 0.25512 0.25774 0.25892 0.28656 Eigenvalues --- 0.29185 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31970 0.32741 0.33962 0.35266 0.35273 Eigenvalues --- 0.35972 0.36064 0.37271 0.38790 0.39083 Eigenvalues --- 0.41535 0.41596 0.43844 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D79 D69 1 0.56490 0.55876 0.17537 -0.17375 -0.15673 D73 R24 D12 D6 D80 1 0.15537 -0.12385 -0.11864 0.11662 0.11275 RFO step: Lambda0=7.572690044D-11 Lambda=-7.36769641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234393 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00002 0.00000 0.00007 0.00007 2.66728 R2 2.61372 -0.00007 0.00000 -0.00106 -0.00106 2.61266 R3 2.05426 0.00000 0.00000 0.00007 0.00007 2.05434 R4 2.61244 0.00007 0.00000 0.00104 0.00104 2.61348 R5 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R6 2.05775 0.00000 0.00000 0.00009 0.00009 2.05783 R7 2.86173 0.00005 0.00000 0.00065 0.00065 2.86238 R8 4.35956 0.00001 0.00000 -0.01488 -0.01489 4.34467 R9 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05770 R10 2.86282 -0.00006 0.00000 -0.00074 -0.00074 2.86209 R11 4.33844 -0.00005 0.00000 0.01478 0.01478 4.35322 R12 2.07544 0.00001 0.00000 -0.00004 -0.00004 2.07540 R13 2.07620 0.00001 0.00000 0.00018 0.00018 2.07638 R14 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R15 2.07639 -0.00001 0.00000 -0.00019 -0.00019 2.07619 R16 2.07566 -0.00002 0.00000 -0.00001 -0.00001 2.07565 R17 2.06656 0.00003 0.00000 0.00010 0.00010 2.06666 R18 2.08727 -0.00003 0.00000 -0.00016 -0.00016 2.08711 R19 2.68467 0.00004 0.00000 -0.00045 -0.00046 2.68421 R20 2.68440 -0.00002 0.00000 0.00044 0.00044 2.68484 R21 2.63005 0.00031 0.00000 0.00269 0.00269 2.63274 R22 2.63311 -0.00005 0.00000 -0.00151 -0.00151 2.63160 R23 2.04325 0.00002 0.00000 0.00038 0.00038 2.04363 R24 2.61416 -0.00003 0.00000 0.00004 0.00005 2.61421 R25 2.04379 -0.00001 0.00000 -0.00038 -0.00038 2.04342 A1 2.06817 0.00003 0.00000 0.00084 0.00084 2.06902 A2 2.09047 -0.00002 0.00000 -0.00027 -0.00027 2.09020 A3 2.09711 -0.00001 0.00000 -0.00018 -0.00018 2.09692 A4 2.06966 -0.00002 0.00000 -0.00082 -0.00082 2.06884 A5 2.09010 0.00002 0.00000 0.00020 0.00019 2.09029 A6 2.09640 0.00000 0.00000 0.00003 0.00003 2.09642 A7 2.07735 0.00000 0.00000 -0.00073 -0.00073 2.07661 A8 2.10766 -0.00002 0.00000 -0.00070 -0.00071 2.10695 A9 1.69641 -0.00002 0.00000 0.00277 0.00277 1.69919 A10 2.02404 0.00002 0.00000 -0.00097 -0.00097 2.02307 A11 1.73561 0.00005 0.00000 0.00149 0.00149 1.73709 A12 1.64099 -0.00001 0.00000 0.00158 0.00158 1.64257 A13 2.07671 -0.00001 0.00000 0.00074 0.00073 2.07744 A14 2.10421 0.00003 0.00000 0.00083 0.00083 2.10504 A15 1.70150 0.00000 0.00000 -0.00312 -0.00312 1.69839 A16 2.02335 0.00000 0.00000 0.00095 0.00095 2.02429 A17 1.73641 -0.00003 0.00000 -0.00122 -0.00122 1.73520 A18 1.64653 -0.00001 0.00000 -0.00162 -0.00163 1.64490 A19 1.92303 0.00000 0.00000 0.00043 0.00043 1.92346 A20 1.88518 -0.00001 0.00000 -0.00014 -0.00014 1.88505 A21 1.96924 0.00002 0.00000 0.00018 0.00018 1.96942 A22 1.83871 0.00000 0.00000 -0.00024 -0.00024 1.83847 A23 1.93651 0.00000 0.00000 0.00013 0.00013 1.93664 A24 1.90575 -0.00001 0.00000 -0.00040 -0.00040 1.90535 A25 1.96905 -0.00002 0.00000 -0.00012 -0.00012 1.96894 A26 1.88673 0.00000 0.00000 0.00009 0.00009 1.88682 A27 1.92260 0.00000 0.00000 -0.00047 -0.00047 1.92213 A28 1.90533 0.00002 0.00000 0.00048 0.00048 1.90581 A29 1.93692 0.00000 0.00000 -0.00019 -0.00019 1.93673 A30 1.83777 0.00000 0.00000 0.00025 0.00025 1.83803 A31 1.92958 0.00002 0.00000 0.00039 0.00039 1.92998 A32 1.91146 0.00003 0.00000 0.00116 0.00116 1.91262 A33 1.91260 0.00002 0.00000 -0.00055 -0.00055 1.91205 A34 1.91823 -0.00001 0.00000 -0.00050 -0.00050 1.91773 A35 1.91820 -0.00004 0.00000 -0.00055 -0.00055 1.91765 A36 1.87290 -0.00003 0.00000 0.00005 0.00005 1.87294 A37 1.84750 -0.00003 0.00000 0.00070 0.00070 1.84820 A38 1.84775 0.00010 0.00000 -0.00004 -0.00004 1.84771 A39 1.78547 0.00002 0.00000 0.00203 0.00203 1.78750 A40 1.54117 0.00004 0.00000 0.00508 0.00509 1.54626 A41 1.86561 0.00001 0.00000 0.00391 0.00391 1.86952 A42 2.03337 0.00004 0.00000 -0.00146 -0.00149 2.03188 A43 1.90245 -0.00004 0.00000 -0.00140 -0.00141 1.90104 A44 2.22323 -0.00004 0.00000 -0.00308 -0.00312 2.22011 A45 1.78671 -0.00009 0.00000 -0.00286 -0.00286 1.78385 A46 1.87106 0.00000 0.00000 -0.00389 -0.00389 1.86717 A47 1.54947 -0.00001 0.00000 -0.00432 -0.00430 1.54517 A48 1.90111 0.00001 0.00000 0.00128 0.00127 1.90238 A49 2.03110 0.00002 0.00000 0.00145 0.00142 2.03251 A50 2.21847 0.00003 0.00000 0.00335 0.00332 2.22179 D1 0.00215 -0.00004 0.00000 -0.00611 -0.00611 -0.00396 D2 -2.89215 -0.00002 0.00000 -0.00343 -0.00343 -2.89558 D3 2.89473 -0.00003 0.00000 -0.00440 -0.00440 2.89033 D4 0.00043 -0.00001 0.00000 -0.00173 -0.00173 -0.00130 D5 2.98930 0.00000 0.00000 -0.00228 -0.00228 2.98702 D6 -0.58537 0.00004 0.00000 0.00452 0.00452 -0.58085 D7 1.15245 0.00003 0.00000 0.00085 0.00085 1.15330 D8 0.09769 -0.00001 0.00000 -0.00398 -0.00398 0.09371 D9 2.80621 0.00003 0.00000 0.00282 0.00282 2.80903 D10 -1.73915 0.00003 0.00000 -0.00085 -0.00085 -1.74001 D11 -2.98472 -0.00001 0.00000 -0.00256 -0.00256 -2.98728 D12 0.57714 0.00001 0.00000 0.00411 0.00411 0.58125 D13 -1.15175 0.00004 0.00000 0.00067 0.00067 -1.15108 D14 -0.09134 -0.00003 0.00000 -0.00523 -0.00523 -0.09656 D15 -2.81266 -0.00001 0.00000 0.00144 0.00144 -2.81122 D16 1.74164 0.00002 0.00000 -0.00200 -0.00200 1.73964 D17 -0.54223 0.00000 0.00000 -0.00072 -0.00072 -0.54294 D18 1.56641 0.00001 0.00000 -0.00012 -0.00012 1.56629 D19 -2.71732 0.00001 0.00000 -0.00002 -0.00002 -2.71734 D20 3.00743 0.00002 0.00000 0.00571 0.00570 3.01314 D21 -1.16711 0.00003 0.00000 0.00630 0.00630 -1.16081 D22 0.83235 0.00003 0.00000 0.00640 0.00640 0.83875 D23 1.21770 -0.00003 0.00000 0.00339 0.00339 1.22110 D24 -2.95684 -0.00002 0.00000 0.00399 0.00399 -2.95285 D25 -0.95739 -0.00002 0.00000 0.00409 0.00409 -0.95330 D26 -0.99905 0.00003 0.00000 0.00036 0.00036 -0.99870 D27 -3.03715 -0.00002 0.00000 0.00053 0.00054 -3.03661 D28 0.99912 0.00000 0.00000 0.00116 0.00116 1.00028 D29 1.11478 0.00004 0.00000 0.00072 0.00072 1.11550 D30 -0.92331 -0.00002 0.00000 0.00089 0.00090 -0.92241 D31 3.11296 0.00001 0.00000 0.00152 0.00152 3.11447 D32 -3.12334 0.00006 0.00000 0.00032 0.00032 -3.12302 D33 1.12176 0.00000 0.00000 0.00050 0.00050 1.12226 D34 -1.12516 0.00003 0.00000 0.00112 0.00112 -1.12404 D35 2.73430 -0.00001 0.00000 -0.00047 -0.00047 2.73383 D36 -1.54895 -0.00002 0.00000 -0.00061 -0.00061 -1.54955 D37 0.55928 -0.00002 0.00000 -0.00109 -0.00109 0.55819 D38 -0.82776 0.00002 0.00000 0.00608 0.00608 -0.82168 D39 1.17219 0.00002 0.00000 0.00594 0.00594 1.17813 D40 -3.00277 0.00001 0.00000 0.00545 0.00545 -2.99732 D41 0.96561 -0.00001 0.00000 0.00405 0.00405 0.96965 D42 2.96555 -0.00001 0.00000 0.00391 0.00391 2.96946 D43 -1.20941 -0.00002 0.00000 0.00342 0.00342 -1.20599 D44 1.00577 -0.00003 0.00000 -0.00028 -0.00028 1.00548 D45 -0.99354 0.00000 0.00000 0.00103 0.00103 -0.99251 D46 3.04356 -0.00002 0.00000 -0.00006 -0.00007 3.04349 D47 -1.10899 -0.00001 0.00000 0.00011 0.00011 -1.10888 D48 -3.10830 0.00002 0.00000 0.00143 0.00142 -3.10687 D49 0.92880 0.00000 0.00000 0.00033 0.00033 0.92913 D50 3.12846 0.00000 0.00000 -0.00029 -0.00029 3.12817 D51 1.12916 0.00003 0.00000 0.00103 0.00102 1.13018 D52 -1.11694 0.00000 0.00000 -0.00007 -0.00007 -1.11701 D53 -0.01006 0.00002 0.00000 -0.00055 -0.00055 -0.01061 D54 -2.10806 0.00002 0.00000 -0.00092 -0.00092 -2.10898 D55 2.15718 0.00001 0.00000 -0.00140 -0.00140 2.15578 D56 -2.17769 0.00001 0.00000 -0.00134 -0.00134 -2.17903 D57 2.00750 0.00001 0.00000 -0.00171 -0.00171 2.00579 D58 -0.01045 0.00000 0.00000 -0.00219 -0.00219 -0.01265 D59 2.08639 0.00001 0.00000 -0.00088 -0.00088 2.08551 D60 -0.01161 0.00001 0.00000 -0.00125 -0.00125 -0.01286 D61 -2.02955 0.00000 0.00000 -0.00173 -0.00173 -2.03129 D62 -2.37391 0.00003 0.00000 0.00352 0.00352 -2.37039 D63 1.78624 -0.00001 0.00000 0.00261 0.00261 1.78886 D64 -0.29908 0.00006 0.00000 0.00353 0.00353 -0.29554 D65 2.36919 0.00006 0.00000 0.00159 0.00158 2.37077 D66 -1.79025 0.00008 0.00000 0.00136 0.00136 -1.78889 D67 0.29509 0.00002 0.00000 0.00048 0.00047 0.29557 D68 2.16074 -0.00007 0.00000 -0.00148 -0.00148 2.15926 D69 -2.47673 0.00000 0.00000 0.00501 0.00502 -2.47172 D70 0.18973 -0.00009 0.00000 -0.00629 -0.00628 0.18345 D71 -2.15646 -0.00003 0.00000 0.00083 0.00083 -2.15563 D72 -0.17926 -0.00007 0.00000 -0.00439 -0.00439 -0.18365 D73 2.47144 0.00002 0.00000 0.00688 0.00687 2.47831 D74 -0.00324 -0.00002 0.00000 -0.00130 -0.00130 -0.00454 D75 -1.92441 0.00008 0.00000 0.00326 0.00327 -1.92115 D76 1.77530 -0.00002 0.00000 -0.00875 -0.00877 1.76654 D77 1.91452 -0.00001 0.00000 0.00226 0.00226 1.91678 D78 -0.00666 0.00009 0.00000 0.00683 0.00682 0.00017 D79 -2.59013 -0.00001 0.00000 -0.00519 -0.00521 -2.59533 D80 -1.76830 -0.00007 0.00000 -0.00997 -0.00995 -1.77825 D81 2.59371 0.00003 0.00000 -0.00540 -0.00538 2.58832 D82 0.01024 -0.00007 0.00000 -0.01742 -0.01742 -0.00718 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007919 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-3.690582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219716 0.849235 0.070997 2 6 0 0.216578 2.260696 0.071924 3 6 0 -0.105498 2.921420 -1.099561 4 6 0 -0.103929 0.188610 -1.099600 5 1 0 0.688451 0.310137 0.890427 6 1 0 0.681804 2.800858 0.892590 7 1 0 0.029665 4.000737 -1.150865 8 1 0 0.035795 -0.889926 -1.153614 9 6 0 -1.115157 0.775725 -2.062190 10 1 0 -0.951939 0.378283 -3.072912 11 1 0 -2.111713 0.419178 -1.767137 12 6 0 -1.110388 2.333348 -2.068431 13 1 0 -2.108172 2.698754 -1.789164 14 1 0 -0.931961 2.721779 -3.080229 15 6 0 3.581261 1.554052 -1.283216 16 1 0 3.875276 1.548984 -0.229859 17 1 0 4.472795 1.556836 -1.935115 18 8 0 2.784548 2.699417 -1.549659 19 8 0 2.784202 0.410947 -1.559905 20 6 0 1.719092 2.250604 -2.327055 21 1 0 1.392786 2.907764 -3.121525 22 6 0 1.719540 0.867239 -2.332936 23 1 0 1.388402 0.215251 -3.129513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411465 0.000000 3 C 2.402066 1.382993 0.000000 4 C 1.382559 2.401818 2.732810 0.000000 5 H 1.087108 2.167324 3.377752 2.145424 0.000000 6 H 2.167342 1.087061 2.145471 3.377874 2.490731 7 H 3.385415 2.134923 1.088957 3.814812 4.268654 8 H 2.134989 3.385416 3.814347 1.088890 2.458498 9 C 2.517494 2.921147 2.559311 1.514551 3.491092 10 H 3.388028 3.846935 3.328381 2.156167 4.289940 11 H 2.999874 3.492029 3.275938 2.128371 3.862052 12 C 2.923853 2.519372 1.514708 2.559588 4.010492 13 H 3.507133 3.009984 2.129750 3.285317 4.550472 14 H 3.842266 3.386416 2.155445 3.320462 4.920149 15 C 3.691971 3.695517 3.936448 3.934307 3.826278 16 H 3.734070 3.739476 4.299595 4.294314 3.598005 17 H 4.755404 4.758047 4.849846 4.849384 4.884589 18 O 3.553599 3.068629 2.933299 3.853570 4.007032 19 O 3.070590 3.560496 3.855484 2.933022 3.225905 20 C 3.156361 2.830680 2.299100 3.013614 3.896129 21 H 3.975655 3.464143 2.516621 3.704340 4.831099 22 C 2.833494 3.159742 3.011916 2.303626 3.429807 23 H 3.465692 3.975703 3.698079 2.519584 4.081525 6 7 8 9 10 6 H 0.000000 7 H 2.457784 0.000000 8 H 4.269211 4.890668 0.000000 9 C 4.007612 3.541446 2.219143 0.000000 10 H 4.925768 4.216633 2.503534 1.098253 0.000000 11 H 4.533242 4.218158 2.588813 1.098774 1.746939 12 C 3.492586 2.218521 3.541204 1.557643 2.203717 13 H 3.871200 2.583202 4.228374 2.181436 2.893004 14 H 4.288797 2.506573 4.206282 2.203881 2.343593 15 C 3.833473 4.314815 4.308150 4.823789 5.013517 16 H 3.609064 4.652748 4.641467 5.372131 5.723242 17 H 4.890309 5.131190 5.126827 5.643713 5.666684 18 O 3.224346 3.072760 4.538268 4.378468 4.655030 19 O 4.018269 4.543279 3.067749 3.948463 4.031007 20 C 3.427077 2.701953 3.751450 3.205993 3.346087 21 H 4.077995 2.633665 4.487377 3.457971 3.449402 22 C 3.901256 3.751237 2.704335 2.849068 2.814861 23 H 4.833421 4.482312 2.637260 2.778690 2.346696 11 12 13 14 15 11 H 0.000000 12 C 2.181164 0.000000 13 H 2.279686 1.098674 0.000000 14 H 2.901379 1.098386 1.746669 0.000000 15 C 5.825124 4.820315 5.825459 4.996200 0.000000 16 H 6.283607 5.371444 6.289280 5.710480 1.093632 17 H 6.684177 5.638500 6.680898 5.646217 1.104451 18 O 5.405567 3.946348 4.898579 4.019401 1.420425 19 O 4.900306 4.372878 5.405733 4.632623 1.420756 20 C 4.282837 2.842480 3.890773 2.795954 2.245542 21 H 4.506544 2.775760 3.751743 2.332540 3.162490 22 C 3.898638 3.198114 4.278027 3.320876 2.244912 23 H 3.761443 3.443281 4.493367 3.416020 3.163832 16 17 18 19 20 16 H 0.000000 17 H 1.806928 0.000000 18 O 2.062778 2.074667 0.000000 19 O 2.062666 2.074894 2.288492 0.000000 20 C 3.088629 2.866672 1.393188 2.259937 0.000000 21 H 4.046081 3.566375 2.109780 3.257114 1.081443 22 C 3.087864 2.866046 2.259345 1.392582 1.383378 23 H 4.046156 3.569302 3.258257 2.109556 2.212681 21 22 23 21 H 0.000000 22 C 2.211873 0.000000 23 H 2.692528 1.081330 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812584 -0.704205 1.467446 2 6 0 -0.815424 0.707257 1.466408 3 6 0 -1.103419 1.366479 0.285242 4 6 0 -1.102476 -1.366329 0.288879 5 1 0 -0.367807 -1.242298 2.300773 6 1 0 -0.373942 1.248425 2.299435 7 1 0 -0.966584 2.445701 0.236426 8 1 0 -0.961500 -2.444963 0.240351 9 6 0 -2.085380 -0.780306 -0.703262 10 1 0 -1.893164 -1.179127 -1.708326 11 1 0 -3.090114 -1.136269 -0.436607 12 6 0 -2.080075 0.777307 -0.711431 13 1 0 -3.085416 1.143276 -0.461551 14 1 0 -1.872445 1.164353 -1.718177 15 6 0 2.586791 -0.001838 0.209837 16 1 0 2.850294 -0.005556 1.271243 17 1 0 3.496760 -0.000095 -0.416075 18 8 0 1.798358 1.143323 -0.081000 19 8 0 1.797783 -1.145158 -0.088211 20 6 0 0.755669 0.693677 -0.888212 21 1 0 0.452568 1.349838 -1.692637 22 6 0 0.755969 -0.689695 -0.892240 23 1 0 0.447798 -1.342682 -1.697171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529224 0.9988323 0.9273045 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0980488089 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001417 -0.000127 0.000735 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490584402 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -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 0.000031087 0.000026202 0.000088473 2 6 -0.000006714 0.000030651 -0.000117406 3 6 -0.000036856 -0.000016861 0.000110772 4 6 0.000031265 -0.000014999 -0.000080532 5 1 0.000000276 0.000006551 -0.000005864 6 1 -0.000003965 0.000005183 0.000007823 7 1 0.000035738 -0.000008360 -0.000013588 8 1 -0.000035352 -0.000010557 0.000024406 9 6 -0.000050762 -0.000011443 0.000009007 10 1 0.000033178 0.000002285 -0.000004211 11 1 0.000002325 -0.000008506 -0.000037667 12 6 0.000049465 -0.000001428 -0.000008574 13 1 -0.000003074 -0.000004926 0.000030333 14 1 -0.000029494 0.000003633 -0.000001244 15 6 -0.000014277 -0.000061194 -0.000102900 16 1 -0.000002552 0.000024881 -0.000008085 17 1 0.000041028 -0.000021509 0.000016356 18 8 -0.000244429 0.000004660 0.000020104 19 8 0.000004990 0.000034528 0.000037108 20 6 0.000337084 -0.000031979 -0.000043951 21 1 -0.000045911 0.000007504 0.000030536 22 6 -0.000136998 0.000025437 0.000081455 23 1 0.000043947 0.000020244 -0.000032350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337084 RMS 0.000064697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179120 RMS 0.000023487 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00040 0.00329 0.00377 0.00533 Eigenvalues --- 0.01347 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02390 0.02529 0.02833 0.03217 0.03540 Eigenvalues --- 0.03626 0.04080 0.04362 0.04651 0.05188 Eigenvalues --- 0.05189 0.05475 0.07200 0.07201 0.07504 Eigenvalues --- 0.07547 0.07947 0.08524 0.09195 0.09468 Eigenvalues --- 0.09548 0.10132 0.10658 0.10970 0.11803 Eigenvalues --- 0.11868 0.12646 0.14569 0.18601 0.18984 Eigenvalues --- 0.23137 0.25513 0.25812 0.25893 0.28657 Eigenvalues --- 0.29232 0.29885 0.30411 0.31513 0.31912 Eigenvalues --- 0.31978 0.32748 0.33970 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37326 0.38791 0.39094 Eigenvalues --- 0.41582 0.41599 0.43844 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D81 D73 1 0.56183 0.56164 -0.17529 0.17377 0.15684 D69 R24 D12 D6 D17 1 -0.15585 -0.12381 -0.11786 0.11744 0.11312 RFO step: Lambda0=1.012843431D-08 Lambda=-3.78267725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511514 RMS(Int)= 0.00001589 Iteration 2 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66727 R2 2.61266 0.00007 0.00000 0.00038 0.00038 2.61304 R3 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R4 2.61348 -0.00009 0.00000 -0.00037 -0.00037 2.61311 R5 2.05425 0.00001 0.00000 0.00005 0.00005 2.05429 R6 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05777 R7 2.86238 0.00000 0.00000 -0.00011 -0.00011 2.86227 R8 4.34467 0.00001 0.00000 0.00396 0.00396 4.34863 R9 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R10 2.86209 0.00000 0.00000 0.00013 0.00013 2.86222 R11 4.35322 -0.00002 0.00000 -0.00373 -0.00373 4.34949 R12 2.07540 0.00001 0.00000 0.00014 0.00014 2.07554 R13 2.07638 -0.00001 0.00000 -0.00009 -0.00009 2.07629 R14 2.94352 0.00000 0.00000 -0.00001 -0.00001 2.94351 R15 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R16 2.07565 0.00000 0.00000 -0.00013 -0.00013 2.07552 R17 2.06666 -0.00001 0.00000 -0.00003 -0.00003 2.06663 R18 2.08711 0.00002 0.00000 0.00003 0.00003 2.08714 R19 2.68421 0.00003 0.00000 -0.00008 -0.00008 2.68413 R20 2.68484 -0.00005 0.00000 0.00007 0.00007 2.68491 R21 2.63274 -0.00018 0.00000 -0.00054 -0.00054 2.63221 R22 2.63160 -0.00002 0.00000 0.00015 0.00015 2.63174 R23 2.04363 0.00000 0.00000 -0.00012 -0.00012 2.04351 R24 2.61421 -0.00004 0.00000 0.00000 0.00000 2.61420 R25 2.04342 0.00000 0.00000 0.00012 0.00012 2.04354 A1 2.06902 -0.00003 0.00000 -0.00005 -0.00005 2.06896 A2 2.09020 0.00001 0.00000 0.00001 0.00002 2.09022 A3 2.09692 0.00002 0.00000 -0.00025 -0.00025 2.09667 A4 2.06884 0.00003 0.00000 0.00006 0.00006 2.06890 A5 2.09029 -0.00001 0.00000 0.00000 0.00001 2.09030 A6 2.09642 -0.00001 0.00000 0.00031 0.00031 2.09674 A7 2.07661 -0.00001 0.00000 0.00050 0.00050 2.07711 A8 2.10695 0.00001 0.00000 -0.00106 -0.00106 2.10589 A9 1.69919 0.00000 0.00000 -0.00013 -0.00012 1.69906 A10 2.02307 0.00000 0.00000 0.00066 0.00067 2.02374 A11 1.73709 -0.00001 0.00000 -0.00132 -0.00132 1.73578 A12 1.64257 0.00000 0.00000 0.00116 0.00116 1.64373 A13 2.07744 0.00000 0.00000 -0.00046 -0.00046 2.07698 A14 2.10504 0.00000 0.00000 0.00102 0.00102 2.10606 A15 1.69839 -0.00002 0.00000 0.00027 0.00028 1.69867 A16 2.02429 -0.00001 0.00000 -0.00068 -0.00067 2.02362 A17 1.73520 0.00002 0.00000 0.00120 0.00120 1.73640 A18 1.64490 0.00001 0.00000 -0.00117 -0.00117 1.64373 A19 1.92346 0.00000 0.00000 -0.00064 -0.00063 1.92283 A20 1.88505 0.00001 0.00000 0.00084 0.00085 1.88590 A21 1.96942 -0.00002 0.00000 -0.00020 -0.00022 1.96919 A22 1.83847 -0.00001 0.00000 -0.00023 -0.00023 1.83824 A23 1.93664 0.00001 0.00000 0.00007 0.00008 1.93672 A24 1.90535 0.00001 0.00000 0.00019 0.00019 1.90554 A25 1.96894 0.00002 0.00000 0.00027 0.00025 1.96918 A26 1.88682 -0.00001 0.00000 -0.00087 -0.00086 1.88595 A27 1.92213 0.00000 0.00000 0.00064 0.00064 1.92277 A28 1.90581 0.00000 0.00000 -0.00024 -0.00024 1.90558 A29 1.93673 -0.00001 0.00000 -0.00007 -0.00006 1.93667 A30 1.83803 0.00000 0.00000 0.00024 0.00024 1.83826 A31 1.92998 -0.00002 0.00000 -0.00010 -0.00010 1.92988 A32 1.91262 -0.00003 0.00000 -0.00012 -0.00012 1.91249 A33 1.91205 0.00000 0.00000 -0.00004 -0.00004 1.91201 A34 1.91773 0.00004 0.00000 0.00004 0.00004 1.91777 A35 1.91765 0.00001 0.00000 0.00019 0.00019 1.91784 A36 1.87294 0.00000 0.00000 0.00004 0.00004 1.87298 A37 1.84820 -0.00001 0.00000 -0.00022 -0.00022 1.84797 A38 1.84771 -0.00003 0.00000 0.00003 0.00003 1.84774 A39 1.78750 -0.00005 0.00000 -0.00182 -0.00182 1.78569 A40 1.54626 0.00000 0.00000 -0.00067 -0.00066 1.54560 A41 1.86952 -0.00001 0.00000 -0.00098 -0.00099 1.86853 A42 2.03188 -0.00001 0.00000 0.00028 0.00028 2.03216 A43 1.90104 0.00004 0.00000 0.00060 0.00060 1.90164 A44 2.22011 0.00000 0.00000 0.00093 0.00092 2.22103 A45 1.78385 -0.00002 0.00000 0.00222 0.00223 1.78608 A46 1.86717 0.00002 0.00000 0.00099 0.00098 1.86815 A47 1.54517 0.00001 0.00000 0.00035 0.00035 1.54552 A48 1.90238 -0.00001 0.00000 -0.00053 -0.00053 1.90185 A49 2.03251 0.00001 0.00000 -0.00030 -0.00030 2.03221 A50 2.22179 -0.00001 0.00000 -0.00097 -0.00098 2.22081 D1 -0.00396 0.00000 0.00000 0.00451 0.00451 0.00055 D2 -2.89558 0.00000 0.00000 0.00280 0.00280 -2.89279 D3 2.89033 0.00000 0.00000 0.00319 0.00319 2.89351 D4 -0.00130 0.00000 0.00000 0.00147 0.00147 0.00018 D5 2.98702 0.00001 0.00000 0.00008 0.00008 2.98710 D6 -0.58085 0.00000 0.00000 -0.00039 -0.00039 -0.58124 D7 1.15330 0.00000 0.00000 -0.00137 -0.00138 1.15192 D8 0.09371 0.00001 0.00000 0.00137 0.00137 0.09508 D9 2.80903 0.00000 0.00000 0.00090 0.00090 2.80993 D10 -1.74001 0.00000 0.00000 -0.00008 -0.00009 -1.74009 D11 -2.98728 0.00001 0.00000 0.00018 0.00018 -2.98710 D12 0.58125 -0.00001 0.00000 -0.00025 -0.00025 0.58100 D13 -1.15108 -0.00001 0.00000 -0.00131 -0.00130 -1.15238 D14 -0.09656 0.00001 0.00000 0.00186 0.00186 -0.09471 D15 -2.81122 0.00000 0.00000 0.00143 0.00142 -2.80980 D16 1.73964 0.00000 0.00000 0.00037 0.00037 1.74001 D17 -0.54294 0.00000 0.00000 -0.00844 -0.00844 -0.55139 D18 1.56629 0.00000 0.00000 -0.00918 -0.00918 1.55711 D19 -2.71734 0.00000 0.00000 -0.00904 -0.00904 -2.72637 D20 3.01314 -0.00001 0.00000 -0.00884 -0.00884 3.00430 D21 -1.16081 -0.00001 0.00000 -0.00957 -0.00957 -1.17039 D22 0.83875 -0.00002 0.00000 -0.00943 -0.00943 0.82931 D23 1.22110 0.00000 0.00000 -0.00807 -0.00807 1.21302 D24 -2.95285 0.00000 0.00000 -0.00881 -0.00881 -2.96166 D25 -0.95330 -0.00001 0.00000 -0.00867 -0.00867 -0.96196 D26 -0.99870 0.00000 0.00000 -0.00462 -0.00461 -1.00331 D27 -3.03661 0.00001 0.00000 -0.00460 -0.00460 -3.04120 D28 1.00028 0.00001 0.00000 -0.00512 -0.00512 0.99516 D29 1.11550 -0.00001 0.00000 -0.00446 -0.00446 1.11103 D30 -0.92241 0.00000 0.00000 -0.00445 -0.00444 -0.92686 D31 3.11447 0.00000 0.00000 -0.00497 -0.00497 3.10951 D32 -3.12302 -0.00001 0.00000 -0.00374 -0.00373 -3.12675 D33 1.12226 0.00000 0.00000 -0.00372 -0.00372 1.11854 D34 -1.12404 0.00001 0.00000 -0.00425 -0.00424 -1.12828 D35 2.73383 -0.00001 0.00000 -0.00886 -0.00886 2.72497 D36 -1.54955 -0.00001 0.00000 -0.00900 -0.00900 -1.55855 D37 0.55819 -0.00001 0.00000 -0.00832 -0.00832 0.54987 D38 -0.82168 -0.00002 0.00000 -0.00928 -0.00928 -0.83096 D39 1.17813 -0.00002 0.00000 -0.00942 -0.00942 1.16870 D40 -2.99732 -0.00002 0.00000 -0.00874 -0.00874 -3.00606 D41 0.96965 0.00000 0.00000 -0.00866 -0.00866 0.96099 D42 2.96946 0.00000 0.00000 -0.00880 -0.00880 2.96066 D43 -1.20599 0.00001 0.00000 -0.00812 -0.00811 -1.21410 D44 1.00548 0.00000 0.00000 -0.00430 -0.00430 1.00119 D45 -0.99251 0.00000 0.00000 -0.00505 -0.00505 -0.99756 D46 3.04349 0.00001 0.00000 -0.00435 -0.00434 3.03914 D47 -1.10888 0.00000 0.00000 -0.00420 -0.00420 -1.11308 D48 -3.10687 0.00000 0.00000 -0.00495 -0.00495 -3.11182 D49 0.92913 0.00000 0.00000 -0.00424 -0.00424 0.92488 D50 3.12817 0.00000 0.00000 -0.00344 -0.00344 3.12473 D51 1.13018 0.00001 0.00000 -0.00418 -0.00420 1.12598 D52 -1.11701 0.00001 0.00000 -0.00348 -0.00349 -1.12050 D53 -0.01061 0.00000 0.00000 0.01171 0.01171 0.00110 D54 -2.10898 0.00001 0.00000 0.01281 0.01281 -2.09617 D55 2.15578 0.00001 0.00000 0.01270 0.01270 2.16847 D56 -2.17903 0.00001 0.00000 0.01265 0.01265 -2.16638 D57 2.00579 0.00002 0.00000 0.01374 0.01374 2.01953 D58 -0.01265 0.00002 0.00000 0.01363 0.01363 0.00099 D59 2.08551 0.00001 0.00000 0.01278 0.01277 2.09828 D60 -0.01286 0.00001 0.00000 0.01387 0.01387 0.00101 D61 -2.03129 0.00002 0.00000 0.01376 0.01376 -2.01753 D62 -2.37039 -0.00002 0.00000 0.00012 0.00012 -2.37027 D63 1.78886 -0.00001 0.00000 0.00030 0.00030 1.78915 D64 -0.29554 -0.00004 0.00000 0.00003 0.00002 -0.29552 D65 2.37077 -0.00002 0.00000 0.00037 0.00037 2.37115 D66 -1.78889 -0.00004 0.00000 0.00034 0.00034 -1.78854 D67 0.29557 0.00002 0.00000 0.00052 0.00052 0.29609 D68 2.15926 0.00002 0.00000 -0.00222 -0.00222 2.15703 D69 -2.47172 -0.00001 0.00000 -0.00385 -0.00385 -2.47556 D70 0.18345 0.00004 0.00000 -0.00049 -0.00049 0.18296 D71 -2.15563 -0.00001 0.00000 -0.00274 -0.00273 -2.15836 D72 -0.18365 0.00000 0.00000 -0.00079 -0.00079 -0.18444 D73 2.47831 -0.00002 0.00000 -0.00420 -0.00420 2.47411 D74 -0.00454 0.00000 0.00000 0.00589 0.00589 0.00135 D75 -1.92115 0.00002 0.00000 0.00310 0.00310 -1.91805 D76 1.76654 0.00004 0.00000 0.00673 0.00673 1.77326 D77 1.91678 -0.00004 0.00000 0.00360 0.00360 1.92038 D78 0.00017 -0.00003 0.00000 0.00081 0.00081 0.00098 D79 -2.59533 -0.00001 0.00000 0.00444 0.00444 -2.59090 D80 -1.77825 0.00002 0.00000 0.00717 0.00718 -1.77107 D81 2.58832 0.00003 0.00000 0.00438 0.00439 2.59271 D82 -0.00718 0.00005 0.00000 0.00801 0.00801 0.00084 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.023623 0.001800 NO RMS Displacement 0.005115 0.001200 NO Predicted change in Energy=-1.893352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217392 0.849167 0.071365 2 6 0 0.218392 2.260624 0.071820 3 6 0 -0.104128 2.921874 -1.099016 4 6 0 -0.105401 0.189068 -1.100001 5 1 0 0.683625 0.308967 0.891468 6 1 0 0.685510 2.799712 0.892149 7 1 0 0.034083 4.000715 -1.151473 8 1 0 0.031377 -0.889938 -1.152882 9 6 0 -1.112786 0.777455 -2.065948 10 1 0 -0.941398 0.385220 -3.077431 11 1 0 -2.110197 0.416345 -1.779638 12 6 0 -1.112681 2.335095 -2.064766 13 1 0 -2.109732 2.695940 -1.776904 14 1 0 -0.942236 2.728790 -3.075834 15 6 0 3.581505 1.556241 -1.283600 16 1 0 3.875818 1.556783 -0.230333 17 1 0 4.472928 1.555760 -1.935680 18 8 0 2.784636 2.700113 -1.555704 19 8 0 2.784413 0.411596 -1.553935 20 6 0 1.719189 2.246961 -2.330079 21 1 0 1.389812 2.901161 -3.125638 22 6 0 1.719673 0.863585 -2.329522 23 1 0 1.391361 0.208693 -3.124970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411457 0.000000 3 C 2.401933 1.382797 0.000000 4 C 1.382759 2.401947 2.732807 0.000000 5 H 1.087087 2.167309 3.377849 2.145433 0.000000 6 H 2.167359 1.087086 2.145505 3.377819 2.490746 7 H 3.385438 2.135026 1.088922 3.814546 4.269019 8 H 2.134916 3.385396 3.814600 1.088925 2.458082 9 C 2.518457 2.922649 2.559469 1.514622 3.491831 10 H 3.387176 3.844481 3.324119 2.155829 4.289368 11 H 3.005198 3.500227 3.281042 2.129030 3.866753 12 C 2.922351 2.518393 1.514650 2.559456 4.008894 13 H 3.498882 3.004570 2.129091 3.280236 4.541001 14 H 3.844812 3.387324 2.155810 3.324816 4.923256 15 C 3.695015 3.693758 3.934833 3.936514 3.832012 16 H 3.738425 3.736771 4.296283 4.298496 3.606325 17 H 4.757845 4.756886 4.849300 4.850494 4.889384 18 O 3.558665 3.070439 2.933035 3.855557 4.015031 19 O 3.069636 3.556185 3.853844 2.933700 3.225498 20 C 3.158505 2.832260 2.301197 3.012830 3.899561 21 H 3.975686 3.465004 2.517833 3.700583 4.832733 22 C 2.832192 3.157848 3.012797 2.301649 3.428669 23 H 3.464819 3.975644 3.701665 2.518170 4.079549 6 7 8 9 10 6 H 0.000000 7 H 2.458284 0.000000 8 H 4.268906 4.890654 0.000000 9 C 4.009206 3.541324 2.218783 0.000000 10 H 4.922822 4.211019 2.505236 1.098327 0.000000 11 H 4.542561 4.223770 2.585641 1.098728 1.746805 12 C 3.491806 2.218888 3.541361 1.557640 2.203824 13 H 3.866263 2.586415 4.222827 2.181291 2.897552 14 H 4.289461 2.504826 4.211990 2.203784 2.343571 15 C 3.829737 4.310117 4.313268 4.822338 5.004575 16 H 3.603180 4.645453 4.649437 5.372430 5.717001 17 H 4.887593 5.127975 5.130456 5.641181 5.655854 18 O 3.226180 3.069285 4.542154 4.375712 4.643028 19 O 4.011461 4.539611 3.071488 3.947679 4.025345 20 C 3.428816 2.702655 3.751618 3.201452 3.332167 21 H 4.080312 2.635213 4.484366 3.449067 3.430280 22 C 3.898364 3.751080 2.703639 2.846000 2.805263 23 H 4.832065 4.485123 2.635465 2.777728 2.339911 11 12 13 14 15 11 H 0.000000 12 C 2.181270 0.000000 13 H 2.279596 1.098720 0.000000 14 H 2.896836 1.098319 1.746810 0.000000 15 C 5.825881 4.822055 5.825156 5.005118 0.000000 16 H 6.287553 5.371782 6.286205 5.717003 1.093614 17 H 6.682825 5.641192 6.682562 5.656850 1.104465 18 O 5.406027 3.947336 4.899366 4.025070 1.420381 19 O 4.899813 4.375858 5.405608 4.644726 1.420792 20 C 4.279993 2.845636 3.894640 2.805618 2.245091 21 H 4.498454 2.776392 3.756063 2.338940 3.163136 22 C 3.894907 3.202759 4.281034 3.334926 2.245026 23 H 3.756853 3.451933 4.501259 3.434964 3.162793 16 17 18 19 20 16 H 0.000000 17 H 1.806862 0.000000 18 O 2.062642 2.074670 0.000000 19 O 2.062654 2.075072 2.288518 0.000000 20 C 3.088095 2.866424 1.392903 2.259573 0.000000 21 H 4.046031 3.568151 2.109655 3.257774 1.081379 22 C 3.088054 2.866117 2.259596 1.392659 1.383376 23 H 4.045837 3.567219 3.257450 2.109482 2.212207 21 22 23 21 H 0.000000 22 C 2.212312 0.000000 23 H 2.692468 1.081393 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815057 -0.707560 1.466116 2 6 0 -0.813827 0.703896 1.467784 3 6 0 -1.102194 1.366186 0.288656 4 6 0 -1.103911 -1.366618 0.285341 5 1 0 -0.372860 -1.248535 2.298921 6 1 0 -0.370565 1.242208 2.301747 7 1 0 -0.962336 2.445043 0.241128 8 1 0 -0.965845 -2.445606 0.235537 9 6 0 -2.082802 -0.777227 -0.708876 10 1 0 -1.882265 -1.168653 -1.715302 11 1 0 -3.088148 -1.138380 -0.451870 12 6 0 -2.082462 0.780411 -0.706385 13 1 0 -3.087368 1.141212 -0.447211 14 1 0 -1.882744 1.174915 -1.711763 15 6 0 2.587001 -0.000019 0.209724 16 1 0 2.850693 -0.000414 1.271071 17 1 0 3.496932 -0.000132 -0.416272 18 8 0 1.798543 1.144236 -0.084381 19 8 0 1.797874 -1.144282 -0.084540 20 6 0 0.755887 0.691940 -0.889662 21 1 0 0.449798 1.346868 -1.693875 22 6 0 0.756116 -0.691436 -0.890252 23 1 0 0.450862 -1.345599 -1.695422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529163 0.9987332 0.9272153 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0887932434 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 0.000054 0.000037 Ang= -0.08 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586113 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -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 0.000028529 -0.000000524 0.000002442 2 6 -0.000016313 0.000019392 -0.000027488 3 6 0.000015029 -0.000014867 0.000012888 4 6 -0.000014145 -0.000012213 0.000023011 5 1 0.000006092 0.000000225 -0.000004740 6 1 0.000004555 -0.000002327 -0.000002333 7 1 -0.000010443 0.000000869 0.000014900 8 1 0.000003868 -0.000001682 0.000001468 9 6 0.000000449 -0.000006825 -0.000002503 10 1 0.000006064 -0.000001958 -0.000000113 11 1 0.000002923 -0.000003521 -0.000008253 12 6 0.000010484 0.000015094 -0.000001180 13 1 0.000000937 0.000006224 0.000000573 14 1 -0.000001026 -0.000001795 -0.000001166 15 6 0.000020904 -0.000128566 -0.000039641 16 1 0.000005065 0.000012143 0.000003190 17 1 0.000020988 -0.000018198 0.000002729 18 8 -0.000172743 0.000056483 0.000040481 19 8 0.000023865 0.000093203 0.000064592 20 6 0.000106068 -0.000032428 0.000010091 21 1 0.000018288 -0.000012542 -0.000014634 22 6 -0.000031440 0.000030193 -0.000080409 23 1 -0.000027998 0.000003621 0.000006095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172743 RMS 0.000037033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086208 RMS 0.000015944 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00314 0.00345 0.00539 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02400 0.02532 0.02832 0.03216 0.03537 Eigenvalues --- 0.03625 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05475 0.07192 0.07200 0.07505 Eigenvalues --- 0.07543 0.07950 0.08525 0.09195 0.09478 Eigenvalues --- 0.09555 0.10150 0.10659 0.10972 0.11803 Eigenvalues --- 0.11868 0.12651 0.14569 0.18601 0.18984 Eigenvalues --- 0.23136 0.25513 0.25825 0.25893 0.28657 Eigenvalues --- 0.29237 0.29885 0.30411 0.31513 0.31913 Eigenvalues --- 0.31981 0.32751 0.33972 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37337 0.38791 0.39097 Eigenvalues --- 0.41583 0.41601 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D81 D73 1 0.56257 0.56084 -0.17495 0.17403 0.15732 D69 R24 D6 D12 D37 1 -0.15643 -0.12382 0.11782 -0.11740 -0.11204 RFO step: Lambda0=8.559705222D-09 Lambda=-7.87321914D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087398 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66725 R2 2.61304 0.00000 0.00000 -0.00003 -0.00003 2.61300 R3 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61311 -0.00003 0.00000 0.00000 0.00000 2.61311 R5 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R7 2.86227 -0.00001 0.00000 -0.00003 -0.00003 2.86225 R8 4.34863 0.00000 0.00000 -0.00143 -0.00143 4.34720 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R11 4.34949 -0.00002 0.00000 0.00053 0.00053 4.35001 R12 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R15 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R16 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R17 2.06663 0.00000 0.00000 -0.00005 -0.00005 2.06659 R18 2.08714 0.00002 0.00000 0.00008 0.00008 2.08722 R19 2.68413 0.00009 0.00000 0.00053 0.00053 2.68466 R20 2.68491 -0.00008 0.00000 -0.00065 -0.00065 2.68425 R21 2.63221 -0.00007 0.00000 -0.00011 -0.00011 2.63210 R22 2.63174 0.00002 0.00000 0.00033 0.00033 2.63208 R23 2.04351 0.00000 0.00000 0.00006 0.00006 2.04357 R24 2.61420 -0.00005 0.00000 0.00000 0.00000 2.61420 R25 2.04354 0.00000 0.00000 -0.00002 -0.00002 2.04351 A1 2.06896 -0.00001 0.00000 0.00004 0.00004 2.06900 A2 2.09022 0.00000 0.00000 0.00004 0.00004 2.09026 A3 2.09667 0.00000 0.00000 -0.00003 -0.00003 2.09664 A4 2.06890 0.00001 0.00000 -0.00003 -0.00003 2.06887 A5 2.09030 0.00000 0.00000 -0.00006 -0.00006 2.09024 A6 2.09674 0.00000 0.00000 -0.00001 -0.00001 2.09672 A7 2.07711 -0.00001 0.00000 -0.00018 -0.00018 2.07693 A8 2.10589 0.00001 0.00000 -0.00004 -0.00004 2.10585 A9 1.69906 -0.00001 0.00000 -0.00012 -0.00012 1.69894 A10 2.02374 0.00000 0.00000 -0.00006 -0.00006 2.02368 A11 1.73578 0.00001 0.00000 0.00029 0.00029 1.73607 A12 1.64373 0.00000 0.00000 0.00053 0.00053 1.64426 A13 2.07698 0.00000 0.00000 0.00006 0.00006 2.07705 A14 2.10606 0.00001 0.00000 0.00016 0.00016 2.10622 A15 1.69867 -0.00001 0.00000 -0.00032 -0.00032 1.69835 A16 2.02362 0.00000 0.00000 0.00007 0.00007 2.02369 A17 1.73640 0.00000 0.00000 -0.00010 -0.00009 1.73630 A18 1.64373 0.00000 0.00000 -0.00029 -0.00029 1.64343 A19 1.92283 0.00000 0.00000 -0.00012 -0.00012 1.92270 A20 1.88590 0.00000 0.00000 0.00013 0.00013 1.88603 A21 1.96919 -0.00001 0.00000 0.00000 0.00000 1.96919 A22 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A23 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A24 1.90554 0.00000 0.00000 0.00006 0.00006 1.90560 A25 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96916 A26 1.88595 0.00000 0.00000 -0.00007 -0.00007 1.88588 A27 1.92277 0.00000 0.00000 0.00005 0.00005 1.92282 A28 1.90558 0.00000 0.00000 0.00003 0.00003 1.90560 A29 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A30 1.83826 0.00000 0.00000 0.00003 0.00003 1.83830 A31 1.92988 -0.00001 0.00000 0.00008 0.00008 1.92996 A32 1.91249 -0.00001 0.00000 -0.00039 -0.00038 1.91211 A33 1.91201 0.00001 0.00000 0.00035 0.00035 1.91236 A34 1.91777 0.00003 0.00000 0.00020 0.00020 1.91797 A35 1.91784 0.00000 0.00000 0.00002 0.00002 1.91786 A36 1.87298 -0.00003 0.00000 -0.00028 -0.00028 1.87270 A37 1.84797 -0.00001 0.00000 -0.00053 -0.00053 1.84744 A38 1.84774 0.00002 0.00000 -0.00017 -0.00017 1.84756 A39 1.78569 -0.00004 0.00000 -0.00070 -0.00070 1.78499 A40 1.54560 0.00002 0.00000 0.00072 0.00072 1.54632 A41 1.86853 -0.00001 0.00000 0.00017 0.00017 1.86870 A42 2.03216 0.00000 0.00000 0.00025 0.00025 2.03241 A43 1.90164 0.00003 0.00000 0.00000 0.00000 1.90163 A44 2.22103 -0.00001 0.00000 -0.00040 -0.00040 2.22063 A45 1.78608 -0.00003 0.00000 -0.00057 -0.00057 1.78551 A46 1.86815 0.00002 0.00000 -0.00012 -0.00012 1.86804 A47 1.54552 0.00000 0.00000 -0.00017 -0.00017 1.54535 A48 1.90185 -0.00001 0.00000 -0.00024 -0.00024 1.90161 A49 2.03221 0.00002 0.00000 0.00030 0.00030 2.03251 A50 2.22081 0.00000 0.00000 0.00040 0.00040 2.22121 D1 0.00055 -0.00001 0.00000 -0.00067 -0.00067 -0.00012 D2 -2.89279 0.00000 0.00000 -0.00019 -0.00019 -2.89297 D3 2.89351 -0.00001 0.00000 -0.00046 -0.00046 2.89306 D4 0.00018 0.00000 0.00000 0.00003 0.00003 0.00020 D5 2.98710 0.00000 0.00000 -0.00013 -0.00013 2.98697 D6 -0.58124 0.00001 0.00000 0.00067 0.00067 -0.58057 D7 1.15192 0.00000 0.00000 0.00016 0.00016 1.15208 D8 0.09508 0.00000 0.00000 -0.00035 -0.00035 0.09473 D9 2.80993 0.00001 0.00000 0.00044 0.00044 2.81037 D10 -1.74009 0.00000 0.00000 -0.00007 -0.00007 -1.74016 D11 -2.98710 0.00000 0.00000 -0.00027 -0.00027 -2.98737 D12 0.58100 0.00000 0.00000 0.00048 0.00048 0.58148 D13 -1.15238 0.00000 0.00000 -0.00006 -0.00006 -1.15244 D14 -0.09471 0.00000 0.00000 -0.00076 -0.00076 -0.09547 D15 -2.80980 -0.00001 0.00000 -0.00001 -0.00001 -2.80981 D16 1.74001 0.00000 0.00000 -0.00055 -0.00055 1.73946 D17 -0.55139 0.00000 0.00000 -0.00027 -0.00027 -0.55166 D18 1.55711 0.00001 0.00000 -0.00030 -0.00030 1.55681 D19 -2.72637 0.00000 0.00000 -0.00028 -0.00028 -2.72665 D20 3.00430 0.00001 0.00000 0.00049 0.00049 3.00479 D21 -1.17039 0.00001 0.00000 0.00046 0.00046 -1.16993 D22 0.82931 0.00001 0.00000 0.00048 0.00048 0.82979 D23 1.21302 0.00000 0.00000 -0.00010 -0.00010 1.21293 D24 -2.96166 0.00000 0.00000 -0.00013 -0.00013 -2.96179 D25 -0.96196 0.00000 0.00000 -0.00010 -0.00010 -0.96207 D26 -1.00331 0.00000 0.00000 0.00124 0.00124 -1.00207 D27 -3.04120 0.00000 0.00000 0.00088 0.00088 -3.04033 D28 0.99516 0.00001 0.00000 0.00100 0.00100 0.99616 D29 1.11103 0.00000 0.00000 0.00109 0.00109 1.11213 D30 -0.92686 -0.00001 0.00000 0.00073 0.00073 -0.92613 D31 3.10951 0.00000 0.00000 0.00085 0.00085 3.11035 D32 -3.12675 0.00000 0.00000 0.00120 0.00120 -3.12555 D33 1.11854 0.00000 0.00000 0.00083 0.00083 1.11938 D34 -1.12828 0.00001 0.00000 0.00095 0.00095 -1.12733 D35 2.72497 -0.00001 0.00000 -0.00057 -0.00057 2.72439 D36 -1.55855 -0.00001 0.00000 -0.00062 -0.00062 -1.55917 D37 0.54987 -0.00001 0.00000 -0.00045 -0.00045 0.54942 D38 -0.83096 0.00000 0.00000 0.00020 0.00020 -0.83076 D39 1.16870 0.00000 0.00000 0.00015 0.00015 1.16886 D40 -3.00606 0.00000 0.00000 0.00032 0.00032 -3.00574 D41 0.96099 0.00001 0.00000 -0.00005 -0.00005 0.96094 D42 2.96066 0.00000 0.00000 -0.00009 -0.00009 2.96056 D43 -1.21410 0.00001 0.00000 0.00007 0.00007 -1.21403 D44 1.00119 -0.00002 0.00000 0.00026 0.00026 1.00145 D45 -0.99756 0.00001 0.00000 0.00082 0.00082 -0.99674 D46 3.03914 0.00000 0.00000 0.00048 0.00048 3.03963 D47 -1.11308 -0.00001 0.00000 0.00031 0.00031 -1.11277 D48 -3.11182 0.00001 0.00000 0.00087 0.00087 -3.11095 D49 0.92488 0.00000 0.00000 0.00053 0.00053 0.92541 D50 3.12473 -0.00001 0.00000 0.00032 0.00032 3.12505 D51 1.12598 0.00001 0.00000 0.00088 0.00088 1.12686 D52 -1.12050 0.00000 0.00000 0.00054 0.00054 -1.11996 D53 0.00110 0.00000 0.00000 0.00025 0.00025 0.00136 D54 -2.09617 0.00000 0.00000 0.00034 0.00034 -2.09582 D55 2.16847 0.00000 0.00000 0.00029 0.00029 2.16877 D56 -2.16638 0.00000 0.00000 0.00043 0.00043 -2.16595 D57 2.01953 0.00000 0.00000 0.00052 0.00052 2.02005 D58 0.00099 0.00000 0.00000 0.00047 0.00047 0.00146 D59 2.09828 0.00000 0.00000 0.00046 0.00046 2.09875 D60 0.00101 0.00000 0.00000 0.00055 0.00055 0.00157 D61 -2.01753 0.00000 0.00000 0.00050 0.00050 -2.01703 D62 -2.37027 -0.00001 0.00000 -0.00371 -0.00371 -2.37398 D63 1.78915 -0.00001 0.00000 -0.00369 -0.00369 1.78546 D64 -0.29552 -0.00002 0.00000 -0.00367 -0.00367 -0.29919 D65 2.37115 -0.00001 0.00000 0.00273 0.00273 2.37387 D66 -1.78854 -0.00001 0.00000 0.00307 0.00307 -1.78548 D67 0.29609 0.00002 0.00000 0.00316 0.00316 0.29924 D68 2.15703 0.00000 0.00000 0.00264 0.00264 2.15967 D69 -2.47556 0.00000 0.00000 0.00317 0.00317 -2.47240 D70 0.18296 0.00002 0.00000 0.00277 0.00277 0.18573 D71 -2.15836 -0.00001 0.00000 -0.00095 -0.00095 -2.15932 D72 -0.18444 -0.00001 0.00000 -0.00144 -0.00144 -0.18588 D73 2.47411 0.00000 0.00000 -0.00054 -0.00054 2.47356 D74 0.00135 -0.00001 0.00000 -0.00100 -0.00100 0.00035 D75 -1.91805 0.00003 0.00000 -0.00018 -0.00018 -1.91823 D76 1.77326 0.00001 0.00000 -0.00113 -0.00113 1.77213 D77 1.92038 -0.00005 0.00000 -0.00172 -0.00172 1.91866 D78 0.00098 -0.00001 0.00000 -0.00090 -0.00090 0.00007 D79 -2.59090 -0.00003 0.00000 -0.00186 -0.00186 -2.59275 D80 -1.77107 -0.00002 0.00000 -0.00192 -0.00192 -1.77300 D81 2.59271 0.00001 0.00000 -0.00111 -0.00111 2.59161 D82 0.00084 -0.00001 0.00000 -0.00206 -0.00206 -0.00122 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005432 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-3.893922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217405 0.849450 0.071407 2 6 0 0.218070 2.260897 0.071643 3 6 0 -0.104197 2.921849 -1.099433 4 6 0 -0.105590 0.189058 -1.099716 5 1 0 0.683838 0.309451 0.891527 6 1 0 0.685180 2.800158 0.891851 7 1 0 0.033592 4.000753 -1.151771 8 1 0 0.031528 -0.889907 -1.152540 9 6 0 -1.112758 0.777245 -2.066019 10 1 0 -0.940911 0.384872 -3.077373 11 1 0 -2.110263 0.416075 -1.780121 12 6 0 -1.112723 2.334905 -2.065089 13 1 0 -2.109758 2.695780 -1.777198 14 1 0 -0.942333 2.728435 -3.076227 15 6 0 3.581581 1.555661 -1.283766 16 1 0 3.878295 1.555615 -0.231198 17 1 0 4.471494 1.555865 -1.937981 18 8 0 2.783587 2.699815 -1.552830 19 8 0 2.784025 0.411585 -1.553323 20 6 0 1.719281 2.247337 -2.329060 21 1 0 1.391232 2.901776 -3.125015 22 6 0 1.719581 0.863960 -2.329406 23 1 0 1.390998 0.209291 -3.124909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411447 0.000000 3 C 2.401902 1.382799 0.000000 4 C 1.382741 2.401948 2.732791 0.000000 5 H 1.087086 2.167324 3.377802 2.145399 0.000000 6 H 2.167303 1.087077 2.145492 3.377795 2.490708 7 H 3.385360 2.134918 1.088926 3.814590 4.268911 8 H 2.134938 3.385407 3.814541 1.088925 2.458083 9 C 2.518559 2.922658 2.559455 1.514626 3.491943 10 H 3.387085 3.844347 3.323941 2.155744 4.289249 11 H 3.005663 3.500505 3.281240 2.129132 3.867308 12 C 2.922403 2.518355 1.514635 2.559477 4.008950 13 H 3.498853 3.004351 2.129025 3.280142 4.541018 14 H 3.844890 3.387361 2.155828 3.324931 4.923311 15 C 3.694984 3.694278 3.935150 3.936585 3.831690 16 H 3.740635 3.739836 4.298915 4.300365 3.608045 17 H 4.757513 4.756813 4.848301 4.849798 4.889376 18 O 3.556302 3.068132 2.931581 3.854420 4.012190 19 O 3.069041 3.555924 3.853475 2.933454 3.224672 20 C 3.157841 2.831464 2.300439 3.012964 3.898683 21 H 3.975805 3.464918 2.517875 3.701506 4.832512 22 C 2.832074 3.157689 3.012293 2.301929 3.428506 23 H 3.464616 3.975272 3.700828 2.518252 4.079444 6 7 8 9 10 6 H 0.000000 7 H 2.458126 0.000000 8 H 4.268884 4.890661 0.000000 9 C 4.009209 3.541324 2.218835 0.000000 10 H 4.922653 4.210962 2.505131 1.098328 0.000000 11 H 4.542883 4.223844 2.585868 1.098726 1.746774 12 C 3.491763 2.218838 3.541394 1.557661 2.203830 13 H 3.866057 2.586130 4.222849 2.181331 2.897750 14 H 4.289474 2.504946 4.212051 2.203794 2.343564 15 C 3.830303 4.310930 4.312876 4.822309 5.004069 16 H 3.606398 4.648429 4.650490 5.374294 5.718050 17 H 4.887984 5.127434 5.129523 5.639726 5.653633 18 O 3.223328 3.068511 4.540943 4.375060 4.642745 19 O 4.011148 4.539632 3.070952 3.947339 4.024747 20 C 3.427717 2.702226 3.751667 3.201688 3.332472 21 H 4.079712 2.635266 4.485121 3.450372 3.431613 22 C 3.898121 3.750847 2.703809 2.845880 2.804852 23 H 4.831680 4.484530 2.635647 2.777159 2.338993 11 12 13 14 15 11 H 0.000000 12 C 2.181330 0.000000 13 H 2.279707 1.098723 0.000000 14 H 2.896715 1.098316 1.746832 0.000000 15 C 5.825986 4.822258 5.825349 5.005408 0.000000 16 H 6.289717 5.374078 6.288630 5.719104 1.093590 17 H 6.681584 5.639729 6.681178 5.655090 1.104510 18 O 5.405266 3.946746 4.898488 4.025424 1.420661 19 O 4.899542 4.375581 5.405255 4.644650 1.420446 20 C 4.280217 2.845627 3.894508 2.806047 2.244820 21 H 4.499768 2.777512 3.757123 2.340502 3.162255 22 C 3.894870 3.202419 4.280693 3.334635 2.244740 23 H 3.756334 3.451097 4.500472 3.434077 3.162463 16 17 18 19 20 16 H 0.000000 17 H 1.806930 0.000000 18 O 2.062593 2.075089 0.000000 19 O 2.062583 2.074822 2.288230 0.000000 20 C 3.088826 2.864569 1.392846 2.259521 0.000000 21 H 4.046210 3.564904 2.109789 3.257475 1.081412 22 C 3.088837 2.864432 2.259546 1.392835 1.383377 23 H 4.046331 3.565320 3.257828 2.109817 2.212414 21 22 23 21 H 0.000000 22 C 2.212126 0.000000 23 H 2.692485 1.081380 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814326 -0.706070 1.466734 2 6 0 -0.813576 0.705376 1.466935 3 6 0 -1.102143 1.366303 0.287088 4 6 0 -1.103704 -1.366488 0.286868 5 1 0 -0.371598 -1.246067 2.299890 6 1 0 -0.370104 1.244640 2.300159 7 1 0 -0.962841 2.445196 0.238676 8 1 0 -0.965200 -2.445463 0.238032 9 6 0 -2.082757 -0.778275 -0.707895 10 1 0 -1.882053 -1.170699 -1.713899 11 1 0 -3.088062 -1.139370 -0.450657 12 6 0 -2.082648 0.779385 -0.707023 13 1 0 -3.087493 1.140336 -0.447807 14 1 0 -1.883355 1.172864 -1.712883 15 6 0 2.587313 -0.000127 0.208400 16 1 0 2.853772 -0.000151 1.269031 17 1 0 3.495590 -0.000007 -0.420070 18 8 0 1.797424 1.144067 -0.083442 19 8 0 1.797727 -1.144164 -0.083836 20 6 0 0.755746 0.691626 -0.889806 21 1 0 0.450661 1.346055 -1.694851 22 6 0 0.755966 -0.691751 -0.890091 23 1 0 0.450250 -1.346430 -1.694651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532304 0.9989315 0.9273515 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1238706606 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000397 -0.000073 -0.000053 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586452 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -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 -0.000001400 -0.000001619 -0.000001689 2 6 0.000009675 0.000001998 -0.000006274 3 6 -0.000012548 0.000005136 0.000019339 4 6 0.000008696 0.000001989 -0.000006260 5 1 0.000001162 0.000002315 -0.000001645 6 1 -0.000000206 0.000000993 0.000000063 7 1 0.000000737 0.000000352 -0.000000549 8 1 -0.000004162 -0.000000926 0.000006057 9 6 0.000001833 -0.000005596 -0.000001486 10 1 -0.000000757 0.000000356 -0.000001445 11 1 0.000001208 -0.000001267 -0.000000216 12 6 0.000001537 -0.000002994 -0.000001993 13 1 0.000000593 0.000001164 -0.000004045 14 1 0.000003994 -0.000000722 -0.000000895 15 6 -0.000008962 0.000087446 -0.000024343 16 1 -0.000001554 -0.000009770 0.000001397 17 1 0.000002958 0.000012005 0.000002395 18 8 0.000035809 -0.000052450 0.000021412 19 8 -0.000089581 -0.000050127 0.000018422 20 6 0.000002906 -0.000004267 -0.000030229 21 1 -0.000012656 0.000001738 0.000005676 22 6 0.000048733 0.000005731 0.000015333 23 1 0.000011987 0.000008512 -0.000009024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089581 RMS 0.000020502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058563 RMS 0.000008717 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00067 0.00143 0.00389 0.00540 Eigenvalues --- 0.01346 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02429 0.02543 0.02826 0.03215 0.03530 Eigenvalues --- 0.03628 0.04080 0.04362 0.04655 0.05182 Eigenvalues --- 0.05191 0.05474 0.07134 0.07205 0.07506 Eigenvalues --- 0.07525 0.07951 0.08525 0.09184 0.09529 Eigenvalues --- 0.09611 0.10145 0.10658 0.10986 0.11803 Eigenvalues --- 0.11868 0.12668 0.14571 0.18603 0.18975 Eigenvalues --- 0.23165 0.25512 0.25823 0.25893 0.28657 Eigenvalues --- 0.29268 0.29885 0.30411 0.31513 0.31913 Eigenvalues --- 0.31973 0.32751 0.33973 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37332 0.38791 0.39096 Eigenvalues --- 0.41582 0.41598 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D81 D73 1 0.56455 0.55848 -0.17698 0.17284 0.15632 D69 R24 D6 D12 D37 1 -0.15254 -0.12366 0.11872 -0.11662 -0.11309 RFO step: Lambda0=1.464869830D-09 Lambda=-3.26256867D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102275 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R2 2.61300 0.00000 0.00000 0.00003 0.00003 2.61303 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.61311 0.00000 0.00000 -0.00005 -0.00005 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86225 0.00000 0.00000 0.00001 0.00001 2.86226 R8 4.34720 0.00000 0.00000 0.00035 0.00035 4.34755 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 -0.00003 -0.00003 2.86220 R11 4.35001 -0.00001 0.00000 -0.00095 -0.00096 4.34906 R12 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R17 2.06659 0.00000 0.00000 -0.00007 -0.00007 2.06652 R18 2.08722 0.00000 0.00000 0.00005 0.00005 2.08728 R19 2.68466 -0.00006 0.00000 -0.00063 -0.00063 2.68403 R20 2.68425 0.00005 0.00000 0.00042 0.00042 2.68468 R21 2.63210 0.00000 0.00000 0.00029 0.00029 2.63238 R22 2.63208 -0.00004 0.00000 0.00001 0.00001 2.63209 R23 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R24 2.61420 -0.00001 0.00000 0.00007 0.00007 2.61428 R25 2.04351 0.00000 0.00000 0.00004 0.00004 2.04355 A1 2.06900 0.00000 0.00000 0.00002 0.00002 2.06902 A2 2.09026 0.00000 0.00000 -0.00005 -0.00005 2.09020 A3 2.09664 0.00000 0.00000 -0.00002 -0.00002 2.09663 A4 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A5 2.09024 0.00000 0.00000 0.00002 0.00002 2.09025 A6 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09672 A7 2.07693 0.00000 0.00000 0.00005 0.00005 2.07698 A8 2.10585 0.00000 0.00000 0.00011 0.00011 2.10596 A9 1.69894 -0.00001 0.00000 -0.00037 -0.00037 1.69857 A10 2.02368 0.00000 0.00000 -0.00003 -0.00003 2.02365 A11 1.73607 0.00000 0.00000 0.00010 0.00010 1.73617 A12 1.64426 0.00000 0.00000 -0.00006 -0.00006 1.64420 A13 2.07705 0.00000 0.00000 -0.00012 -0.00012 2.07693 A14 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A15 1.69835 0.00000 0.00000 -0.00008 -0.00008 1.69827 A16 2.02369 0.00000 0.00000 0.00001 0.00001 2.02370 A17 1.73630 0.00000 0.00000 0.00008 0.00008 1.73638 A18 1.64343 0.00000 0.00000 0.00026 0.00026 1.64370 A19 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A20 1.88603 0.00000 0.00000 0.00002 0.00002 1.88605 A21 1.96919 0.00000 0.00000 -0.00005 -0.00005 1.96915 A22 1.83819 0.00000 0.00000 0.00002 0.00002 1.83821 A23 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A24 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A25 1.96916 0.00000 0.00000 0.00006 0.00006 1.96922 A26 1.88588 0.00000 0.00000 0.00000 0.00000 1.88588 A27 1.92282 0.00000 0.00000 -0.00006 -0.00006 1.92276 A28 1.90560 0.00000 0.00000 0.00002 0.00002 1.90563 A29 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A30 1.83830 0.00000 0.00000 -0.00002 -0.00002 1.83828 A31 1.92996 0.00000 0.00000 0.00021 0.00021 1.93017 A32 1.91211 0.00000 0.00000 0.00028 0.00029 1.91240 A33 1.91236 -0.00001 0.00000 -0.00030 -0.00030 1.91206 A34 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91794 A35 1.91786 0.00001 0.00000 0.00005 0.00005 1.91791 A36 1.87270 0.00001 0.00000 -0.00022 -0.00022 1.87248 A37 1.84744 0.00000 0.00000 -0.00034 -0.00034 1.84710 A38 1.84756 -0.00002 0.00000 -0.00069 -0.00069 1.84687 A39 1.78499 -0.00001 0.00000 -0.00032 -0.00032 1.78466 A40 1.54632 0.00000 0.00000 -0.00010 -0.00010 1.54622 A41 1.86870 0.00000 0.00000 -0.00011 -0.00011 1.86859 A42 2.03241 0.00001 0.00000 0.00027 0.00027 2.03268 A43 1.90163 0.00000 0.00000 -0.00028 -0.00028 1.90135 A44 2.22063 0.00000 0.00000 0.00031 0.00031 2.22094 A45 1.78551 -0.00002 0.00000 -0.00083 -0.00083 1.78468 A46 1.86804 0.00000 0.00000 0.00014 0.00014 1.86818 A47 1.54535 0.00001 0.00000 0.00057 0.00057 1.54592 A48 1.90161 0.00001 0.00000 0.00000 0.00000 1.90161 A49 2.03251 0.00000 0.00000 0.00031 0.00031 2.03282 A50 2.22121 -0.00001 0.00000 -0.00030 -0.00030 2.22092 D1 -0.00012 0.00000 0.00000 0.00017 0.00017 0.00005 D2 -2.89297 0.00000 0.00000 0.00013 0.00013 -2.89284 D3 2.89306 0.00000 0.00000 -0.00008 -0.00008 2.89298 D4 0.00020 0.00000 0.00000 -0.00011 -0.00011 0.00009 D5 2.98697 0.00000 0.00000 0.00016 0.00016 2.98714 D6 -0.58057 0.00000 0.00000 -0.00011 -0.00011 -0.58068 D7 1.15208 0.00000 0.00000 0.00015 0.00015 1.15224 D8 0.09473 0.00000 0.00000 0.00041 0.00041 0.09514 D9 2.81037 0.00000 0.00000 0.00014 0.00014 2.81051 D10 -1.74016 0.00000 0.00000 0.00040 0.00040 -1.73975 D11 -2.98737 0.00000 0.00000 -0.00001 -0.00001 -2.98738 D12 0.58148 0.00000 0.00000 -0.00038 -0.00038 0.58110 D13 -1.15244 0.00000 0.00000 -0.00010 -0.00010 -1.15254 D14 -0.09547 0.00000 0.00000 0.00003 0.00003 -0.09544 D15 -2.80981 0.00000 0.00000 -0.00033 -0.00033 -2.81014 D16 1.73946 0.00000 0.00000 -0.00006 -0.00006 1.73941 D17 -0.55166 0.00000 0.00000 0.00047 0.00047 -0.55119 D18 1.55681 0.00000 0.00000 0.00054 0.00054 1.55735 D19 -2.72665 0.00000 0.00000 0.00049 0.00049 -2.72617 D20 3.00479 0.00000 0.00000 0.00010 0.00010 3.00489 D21 -1.16993 0.00000 0.00000 0.00017 0.00017 -1.16976 D22 0.82979 0.00000 0.00000 0.00011 0.00011 0.82991 D23 1.21293 0.00000 0.00000 0.00002 0.00002 1.21294 D24 -2.96179 0.00000 0.00000 0.00008 0.00008 -2.96171 D25 -0.96207 0.00000 0.00000 0.00003 0.00003 -0.96203 D26 -1.00207 0.00001 0.00000 0.00068 0.00068 -1.00139 D27 -3.04033 0.00000 0.00000 0.00046 0.00046 -3.03987 D28 0.99616 0.00000 0.00000 0.00019 0.00019 0.99635 D29 1.11213 0.00001 0.00000 0.00066 0.00066 1.11279 D30 -0.92613 0.00000 0.00000 0.00044 0.00044 -0.92569 D31 3.11035 0.00000 0.00000 0.00017 0.00017 3.11053 D32 -3.12555 0.00001 0.00000 0.00064 0.00064 -3.12491 D33 1.11938 0.00000 0.00000 0.00042 0.00042 1.11979 D34 -1.12733 0.00000 0.00000 0.00015 0.00015 -1.12718 D35 2.72439 0.00000 0.00000 0.00014 0.00014 2.72453 D36 -1.55917 0.00000 0.00000 0.00018 0.00018 -1.55899 D37 0.54942 0.00000 0.00000 0.00022 0.00022 0.54963 D38 -0.83076 0.00000 0.00000 -0.00015 -0.00015 -0.83092 D39 1.16886 0.00000 0.00000 -0.00011 -0.00011 1.16874 D40 -3.00574 0.00000 0.00000 -0.00008 -0.00008 -3.00582 D41 0.96094 0.00000 0.00000 0.00007 0.00007 0.96102 D42 2.96056 0.00000 0.00000 0.00011 0.00011 2.96068 D43 -1.21403 0.00000 0.00000 0.00015 0.00015 -1.21388 D44 1.00145 0.00000 0.00000 -0.00029 -0.00029 1.00116 D45 -0.99674 0.00000 0.00000 0.00002 0.00002 -0.99672 D46 3.03963 0.00000 0.00000 0.00009 0.00009 3.03972 D47 -1.11277 0.00000 0.00000 -0.00017 -0.00017 -1.11294 D48 -3.11095 0.00000 0.00000 0.00014 0.00014 -3.11081 D49 0.92541 0.00000 0.00000 0.00021 0.00021 0.92562 D50 3.12505 0.00000 0.00000 -0.00025 -0.00025 3.12479 D51 1.12686 0.00000 0.00000 0.00005 0.00005 1.12692 D52 -1.11996 0.00000 0.00000 0.00013 0.00013 -1.11984 D53 0.00136 0.00000 0.00000 -0.00038 -0.00038 0.00097 D54 -2.09582 0.00000 0.00000 -0.00044 -0.00044 -2.09626 D55 2.16877 0.00000 0.00000 -0.00043 -0.00043 2.16834 D56 -2.16595 0.00000 0.00000 -0.00032 -0.00032 -2.16627 D57 2.02005 0.00000 0.00000 -0.00038 -0.00038 2.01967 D58 0.00146 0.00000 0.00000 -0.00037 -0.00037 0.00109 D59 2.09875 0.00000 0.00000 -0.00036 -0.00036 2.09839 D60 0.00157 0.00000 0.00000 -0.00041 -0.00041 0.00115 D61 -2.01703 0.00000 0.00000 -0.00040 -0.00040 -2.01743 D62 -2.37398 0.00000 0.00000 -0.00383 -0.00383 -2.37780 D63 1.78546 0.00001 0.00000 -0.00425 -0.00425 1.78121 D64 -0.29919 -0.00001 0.00000 -0.00415 -0.00415 -0.30334 D65 2.37387 0.00001 0.00000 0.00431 0.00431 2.37818 D66 -1.78548 0.00001 0.00000 0.00441 0.00441 -1.78107 D67 0.29924 0.00001 0.00000 0.00426 0.00426 0.30350 D68 2.15967 0.00000 0.00000 0.00206 0.00206 2.16173 D69 -2.47240 0.00000 0.00000 0.00185 0.00185 -2.47055 D70 0.18573 0.00000 0.00000 0.00244 0.00244 0.18817 D71 -2.15932 0.00000 0.00000 -0.00250 -0.00250 -2.16182 D72 -0.18588 -0.00001 0.00000 -0.00273 -0.00273 -0.18861 D73 2.47356 0.00000 0.00000 -0.00280 -0.00280 2.47076 D74 0.00035 0.00000 0.00000 -0.00010 -0.00010 0.00026 D75 -1.91823 0.00002 0.00000 0.00079 0.00079 -1.91744 D76 1.77213 0.00001 0.00000 0.00065 0.00065 1.77278 D77 1.91866 -0.00001 0.00000 -0.00065 -0.00065 1.91801 D78 0.00007 0.00001 0.00000 0.00024 0.00024 0.00031 D79 -2.59275 0.00000 0.00000 0.00010 0.00010 -2.59266 D80 -1.77300 0.00000 0.00000 -0.00001 -0.00001 -1.77301 D81 2.59161 0.00002 0.00000 0.00087 0.00087 2.59248 D82 -0.00122 0.00001 0.00000 0.00073 0.00073 -0.00049 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006655 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-1.623969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217065 0.849562 0.071407 2 6 0 0.217571 2.261004 0.071706 3 6 0 -0.104703 2.921961 -1.099336 4 6 0 -0.105596 0.189159 -1.099819 5 1 0 0.683587 0.309633 0.891509 6 1 0 0.684539 2.800294 0.891972 7 1 0 0.032938 4.000886 -1.151669 8 1 0 0.031556 -0.889812 -1.152473 9 6 0 -1.112713 0.777183 -2.066253 10 1 0 -0.940704 0.384793 -3.077568 11 1 0 -2.110224 0.415953 -1.780450 12 6 0 -1.112734 2.334843 -2.065411 13 1 0 -2.109925 2.695724 -1.778065 14 1 0 -0.941837 2.728313 -3.076486 15 6 0 3.581873 1.555576 -1.284183 16 1 0 3.881816 1.555241 -0.232568 17 1 0 4.469654 1.555617 -1.941337 18 8 0 2.783263 2.699455 -1.550815 19 8 0 2.783041 0.411503 -1.551133 20 6 0 1.719466 2.247392 -2.328256 21 1 0 1.391865 2.902108 -3.124168 22 6 0 1.719608 0.863977 -2.328557 23 1 0 1.391747 0.209561 -3.124596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411442 0.000000 3 C 2.401877 1.382774 0.000000 4 C 1.382756 2.401968 2.732803 0.000000 5 H 1.087076 2.167278 3.377739 2.145394 0.000000 6 H 2.167306 1.087074 2.145463 3.377806 2.490661 7 H 3.385360 2.134930 1.088927 3.814597 4.268872 8 H 2.134881 3.385388 3.814578 1.088926 2.457982 9 C 2.518559 2.922712 2.559509 1.514613 3.491942 10 H 3.387105 3.844436 3.324082 2.155729 4.289236 11 H 3.005605 3.500474 3.281175 2.129137 3.867305 12 C 2.922398 2.518418 1.514640 2.559424 4.008942 13 H 3.499105 3.004641 2.129030 3.280277 4.541339 14 H 3.844735 3.387287 2.155787 3.324727 4.923109 15 C 3.695675 3.695212 3.935991 3.936816 3.832242 16 H 3.744434 3.743979 4.302505 4.303228 3.611615 17 H 4.757538 4.757113 4.847742 4.848533 4.889969 18 O 3.555149 3.067180 2.931500 3.853634 4.010591 19 O 3.067371 3.554700 3.852997 2.932123 3.222512 20 C 3.157455 2.831200 2.300627 3.012680 3.898057 21 H 3.975525 3.464620 2.517947 3.701415 4.832003 22 C 2.831549 3.157382 3.012374 2.301423 3.427749 23 H 3.464666 3.975355 3.701102 2.518367 4.079290 6 7 8 9 10 6 H 0.000000 7 H 2.458144 0.000000 8 H 4.268843 4.890698 0.000000 9 C 4.009263 3.541362 2.218833 0.000000 10 H 4.922733 4.211080 2.505174 1.098323 0.000000 11 H 4.542865 4.223773 2.585845 1.098725 1.746786 12 C 3.491840 2.218826 3.541363 1.557659 2.203804 13 H 3.866401 2.586056 4.222957 2.181348 2.897617 14 H 4.289398 2.504905 4.211905 2.203786 2.343520 15 C 3.831386 4.311849 4.313006 4.822518 5.004065 16 H 3.610724 4.651858 4.652850 5.377091 5.720199 17 H 4.889167 5.127120 5.128269 5.637764 5.651002 18 O 3.222114 3.068766 4.540199 4.374865 4.642905 19 O 4.009837 4.539417 3.069693 3.946641 4.024549 20 C 3.427338 2.702494 3.751474 3.201781 3.332754 21 H 4.079222 2.635289 4.485162 3.450710 3.432189 22 C 3.897755 3.751016 2.703418 2.845766 2.804977 23 H 4.831651 4.484746 2.635908 2.777518 2.339497 11 12 13 14 15 11 H 0.000000 12 C 2.181359 0.000000 13 H 2.279772 1.098723 0.000000 14 H 2.896868 1.098316 1.746822 0.000000 15 C 5.826233 4.822542 5.825841 5.005159 0.000000 16 H 6.292731 5.377046 6.292076 5.721153 1.093554 17 H 6.679783 5.637875 6.679622 5.652257 1.104539 18 O 5.404936 3.946713 4.898463 4.025528 1.420328 19 O 4.898637 4.375018 5.404653 4.644246 1.420669 20 C 4.280279 2.845715 3.894605 2.806005 2.244384 21 H 4.500130 2.777728 3.757275 2.340650 3.161460 22 C 3.894709 3.202320 4.280614 3.334432 2.244339 23 H 3.756744 3.451249 4.500650 3.433953 3.161571 16 17 18 19 20 16 H 0.000000 17 H 1.807054 0.000000 18 O 2.062479 2.074798 0.000000 19 O 2.062537 2.075071 2.287953 0.000000 20 C 3.089780 2.862130 1.392997 2.259558 0.000000 21 H 4.046636 3.561589 2.110094 3.257749 1.081412 22 C 3.089686 2.862002 2.259474 1.392842 1.383415 23 H 4.046619 3.561668 3.257710 2.110039 2.212309 21 22 23 21 H 0.000000 22 C 2.212327 0.000000 23 H 2.692547 1.081403 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813981 -0.705814 1.466669 2 6 0 -0.813494 0.705628 1.466752 3 6 0 -1.102487 1.366391 0.286947 4 6 0 -1.103346 -1.366412 0.286884 5 1 0 -0.370862 -1.245603 2.299740 6 1 0 -0.369942 1.245058 2.299822 7 1 0 -0.963427 2.445309 0.238355 8 1 0 -0.964750 -2.445389 0.238311 9 6 0 -2.082700 -0.778556 -0.707773 10 1 0 -1.882122 -1.171110 -1.713748 11 1 0 -3.087900 -1.139752 -0.450270 12 6 0 -2.082756 0.779103 -0.707186 13 1 0 -3.087685 1.140018 -0.448249 14 1 0 -1.883303 1.172410 -1.713082 15 6 0 2.587855 0.000021 0.206778 16 1 0 2.857903 -0.000139 1.266464 17 1 0 3.493887 -0.000035 -0.424976 18 8 0 1.797106 1.143847 -0.082545 19 8 0 1.796910 -1.144106 -0.082496 20 6 0 0.755752 0.691644 -0.889722 21 1 0 0.450812 1.346226 -1.694697 22 6 0 0.755913 -0.691771 -0.889792 23 1 0 0.450727 -1.346321 -1.694688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535641 0.9990546 0.9274128 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1498615331 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000044 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586454 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -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 0.000002615 0.000000015 -0.000001417 2 6 -0.000000484 -0.000003458 -0.000003272 3 6 -0.000004640 -0.000000652 -0.000000150 4 6 0.000000895 0.000001296 0.000003121 5 1 -0.000003440 -0.000001093 0.000001439 6 1 -0.000003222 -0.000000780 0.000000605 7 1 0.000001506 -0.000000419 0.000002627 8 1 0.000000329 -0.000000250 -0.000003034 9 6 -0.000000565 0.000003130 -0.000001093 10 1 -0.000000833 -0.000001107 -0.000001060 11 1 0.000000599 0.000001292 0.000000505 12 6 -0.000000795 0.000002797 -0.000000786 13 1 -0.000000568 0.000000379 -0.000003767 14 1 0.000002154 -0.000000378 -0.000001379 15 6 -0.000015050 -0.000102725 -0.000005857 16 1 -0.000005149 0.000008791 0.000001038 17 1 0.000006193 -0.000013282 0.000008181 18 8 -0.000060841 0.000066873 -0.000018730 19 8 0.000052233 0.000057695 -0.000008068 20 6 0.000045408 -0.000010182 0.000026332 21 1 0.000002753 -0.000004790 -0.000000823 22 6 -0.000017557 0.000002512 0.000001280 23 1 -0.000001542 -0.000005665 0.000004308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102725 RMS 0.000020594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066295 RMS 0.000008394 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00066 0.00178 0.00371 0.00536 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02302 Eigenvalues --- 0.02433 0.02546 0.02818 0.03214 0.03523 Eigenvalues --- 0.03627 0.04079 0.04362 0.04654 0.05175 Eigenvalues --- 0.05191 0.05470 0.07057 0.07206 0.07504 Eigenvalues --- 0.07511 0.07954 0.08525 0.09175 0.09524 Eigenvalues --- 0.09626 0.10163 0.10658 0.10992 0.11804 Eigenvalues --- 0.11868 0.12670 0.14571 0.18602 0.18961 Eigenvalues --- 0.23147 0.25511 0.25834 0.25893 0.28657 Eigenvalues --- 0.29251 0.29885 0.30411 0.31513 0.31913 Eigenvalues --- 0.31968 0.32758 0.33977 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37354 0.38791 0.39101 Eigenvalues --- 0.41582 0.41601 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D81 D73 1 0.56424 0.55846 -0.17702 0.17321 0.15520 D69 R24 D6 D12 D37 1 -0.15160 -0.12350 0.11884 -0.11667 -0.11324 RFO step: Lambda0=2.289440720D-10 Lambda=-1.40907429D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048922 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86226 0.00000 0.00000 -0.00002 -0.00002 2.86224 R8 4.34755 0.00000 0.00000 0.00051 0.00051 4.34806 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86220 0.00000 0.00000 0.00003 0.00003 2.86223 R11 4.34906 0.00000 0.00000 -0.00038 -0.00038 4.34868 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R17 2.06652 0.00000 0.00000 0.00002 0.00002 2.06654 R18 2.08728 0.00000 0.00000 -0.00002 -0.00002 2.08726 R19 2.68403 0.00006 0.00000 0.00040 0.00040 2.68443 R20 2.68468 -0.00007 0.00000 -0.00033 -0.00033 2.68435 R21 2.63238 -0.00003 0.00000 -0.00022 -0.00022 2.63216 R22 2.63209 0.00000 0.00000 0.00004 0.00004 2.63213 R23 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R24 2.61428 0.00000 0.00000 -0.00003 -0.00003 2.61425 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 A1 2.06902 0.00000 0.00000 -0.00007 -0.00007 2.06895 A2 2.09020 0.00000 0.00000 0.00003 0.00003 2.09024 A3 2.09663 0.00000 0.00000 0.00005 0.00005 2.09668 A4 2.06887 0.00000 0.00000 0.00006 0.00006 2.06893 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09668 A7 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A8 2.10596 0.00000 0.00000 0.00008 0.00008 2.10605 A9 1.69857 0.00000 0.00000 0.00000 0.00000 1.69857 A10 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A11 1.73617 0.00000 0.00000 0.00003 0.00003 1.73620 A12 1.64420 0.00000 0.00000 -0.00022 -0.00022 1.64397 A13 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A14 2.10622 0.00000 0.00000 -0.00013 -0.00013 2.10609 A15 1.69827 0.00000 0.00000 0.00017 0.00017 1.69844 A16 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02369 A17 1.73638 0.00000 0.00000 -0.00009 -0.00009 1.73629 A18 1.64370 0.00000 0.00000 0.00018 0.00018 1.64387 A19 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A20 1.88605 0.00000 0.00000 -0.00009 -0.00009 1.88597 A21 1.96915 0.00000 0.00000 0.00003 0.00003 1.96918 A22 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A23 1.93667 0.00000 0.00000 0.00001 0.00001 1.93667 A24 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90561 A25 1.96922 0.00000 0.00000 -0.00004 -0.00005 1.96917 A26 1.88588 0.00000 0.00000 0.00008 0.00008 1.88597 A27 1.92276 0.00000 0.00000 -0.00002 -0.00001 1.92274 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A30 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A31 1.93017 0.00000 0.00000 -0.00010 -0.00010 1.93007 A32 1.91240 -0.00001 0.00000 -0.00021 -0.00021 1.91218 A33 1.91206 0.00000 0.00000 0.00017 0.00017 1.91224 A34 1.91794 0.00001 0.00000 0.00002 0.00002 1.91796 A35 1.91791 -0.00001 0.00000 0.00002 0.00002 1.91793 A36 1.87248 0.00001 0.00000 0.00010 0.00010 1.87258 A37 1.84710 -0.00002 0.00000 0.00006 0.00005 1.84716 A38 1.84687 0.00001 0.00000 0.00032 0.00032 1.84719 A39 1.78466 -0.00001 0.00000 0.00016 0.00016 1.78482 A40 1.54622 0.00000 0.00000 -0.00016 -0.00016 1.54605 A41 1.86859 0.00000 0.00000 -0.00014 -0.00014 1.86845 A42 2.03268 0.00000 0.00000 -0.00003 -0.00003 2.03265 A43 1.90135 0.00001 0.00000 0.00019 0.00019 1.90155 A44 2.22094 0.00000 0.00000 -0.00008 -0.00008 2.22086 A45 1.78468 0.00000 0.00000 0.00022 0.00022 1.78490 A46 1.86818 0.00000 0.00000 0.00013 0.00013 1.86831 A47 1.54592 0.00000 0.00000 0.00003 0.00003 1.54595 A48 1.90161 0.00000 0.00000 -0.00007 -0.00007 1.90154 A49 2.03282 0.00000 0.00000 -0.00016 -0.00016 2.03265 A50 2.22092 0.00000 0.00000 0.00004 0.00004 2.22095 D1 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D2 -2.89284 0.00000 0.00000 -0.00014 -0.00014 -2.89298 D3 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D4 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D5 2.98714 0.00000 0.00000 0.00007 0.00007 2.98720 D6 -0.58068 0.00000 0.00000 -0.00022 -0.00022 -0.58090 D7 1.15224 0.00000 0.00000 0.00006 0.00006 1.15230 D8 0.09514 0.00000 0.00000 0.00000 0.00000 0.09515 D9 2.81051 0.00000 0.00000 -0.00029 -0.00029 2.81023 D10 -1.73975 0.00000 0.00000 -0.00001 -0.00001 -1.73976 D11 -2.98738 0.00000 0.00000 0.00013 0.00013 -2.98725 D12 0.58110 0.00000 0.00000 -0.00009 -0.00009 0.58101 D13 -1.15254 0.00000 0.00000 0.00015 0.00015 -1.15238 D14 -0.09544 0.00000 0.00000 0.00021 0.00021 -0.09523 D15 -2.81014 0.00000 0.00000 -0.00002 -0.00002 -2.81016 D16 1.73941 0.00000 0.00000 0.00023 0.00023 1.73963 D17 -0.55119 0.00000 0.00000 0.00059 0.00059 -0.55060 D18 1.55735 0.00000 0.00000 0.00062 0.00062 1.55796 D19 -2.72617 0.00000 0.00000 0.00062 0.00062 -2.72554 D20 3.00489 0.00000 0.00000 0.00039 0.00039 3.00528 D21 -1.16976 0.00000 0.00000 0.00042 0.00042 -1.16935 D22 0.82991 0.00000 0.00000 0.00042 0.00042 0.83033 D23 1.21294 0.00000 0.00000 0.00047 0.00047 1.21341 D24 -2.96171 0.00000 0.00000 0.00049 0.00049 -2.96121 D25 -0.96203 0.00000 0.00000 0.00050 0.00050 -0.96154 D26 -1.00139 -0.00001 0.00000 -0.00015 -0.00015 -1.00154 D27 -3.03987 0.00000 0.00000 -0.00009 -0.00009 -3.03996 D28 0.99635 0.00000 0.00000 0.00008 0.00008 0.99643 D29 1.11279 -0.00001 0.00000 -0.00018 -0.00018 1.11261 D30 -0.92569 0.00000 0.00000 -0.00012 -0.00012 -0.92581 D31 3.11053 0.00000 0.00000 0.00006 0.00006 3.11058 D32 -3.12491 -0.00001 0.00000 -0.00019 -0.00019 -3.12510 D33 1.11979 0.00000 0.00000 -0.00013 -0.00013 1.11966 D34 -1.12718 0.00000 0.00000 0.00004 0.00004 -1.12714 D35 2.72453 0.00000 0.00000 0.00078 0.00078 2.72531 D36 -1.55899 0.00000 0.00000 0.00078 0.00078 -1.55821 D37 0.54963 0.00000 0.00000 0.00071 0.00071 0.55035 D38 -0.83092 0.00000 0.00000 0.00051 0.00051 -0.83041 D39 1.16874 0.00000 0.00000 0.00051 0.00051 1.16925 D40 -3.00582 0.00000 0.00000 0.00045 0.00045 -3.00537 D41 0.96102 0.00000 0.00000 0.00050 0.00050 0.96151 D42 2.96068 0.00000 0.00000 0.00050 0.00050 2.96118 D43 -1.21388 0.00000 0.00000 0.00043 0.00043 -1.21345 D44 1.00116 0.00000 0.00000 0.00021 0.00021 1.00136 D45 -0.99672 0.00000 0.00000 0.00014 0.00014 -0.99658 D46 3.03972 0.00000 0.00000 0.00006 0.00006 3.03978 D47 -1.11294 0.00000 0.00000 0.00015 0.00015 -1.11279 D48 -3.11081 0.00000 0.00000 0.00008 0.00008 -3.11073 D49 0.92562 0.00000 0.00000 0.00000 0.00000 0.92562 D50 3.12479 0.00000 0.00000 0.00014 0.00014 3.12493 D51 1.12692 0.00000 0.00000 0.00007 0.00007 1.12699 D52 -1.11984 0.00000 0.00000 0.00000 0.00000 -1.11984 D53 0.00097 0.00000 0.00000 -0.00082 -0.00082 0.00015 D54 -2.09626 0.00000 0.00000 -0.00090 -0.00090 -2.09716 D55 2.16834 0.00000 0.00000 -0.00087 -0.00087 2.16747 D56 -2.16627 0.00000 0.00000 -0.00090 -0.00090 -2.16718 D57 2.01967 0.00000 0.00000 -0.00098 -0.00098 2.01869 D58 0.00109 0.00000 0.00000 -0.00095 -0.00095 0.00014 D59 2.09839 0.00000 0.00000 -0.00093 -0.00093 2.09746 D60 0.00115 0.00000 0.00000 -0.00100 -0.00100 0.00015 D61 -2.01743 0.00000 0.00000 -0.00097 -0.00097 -2.01840 D62 -2.37780 0.00000 0.00000 0.00142 0.00142 -2.37639 D63 1.78121 0.00000 0.00000 0.00167 0.00167 1.78288 D64 -0.30334 0.00000 0.00000 0.00157 0.00157 -0.30177 D65 2.37818 -0.00001 0.00000 -0.00178 -0.00178 2.37640 D66 -1.78107 -0.00002 0.00000 -0.00178 -0.00178 -1.78285 D67 0.30350 0.00000 0.00000 -0.00168 -0.00168 0.30182 D68 2.16173 0.00000 0.00000 -0.00084 -0.00084 2.16088 D69 -2.47055 0.00000 0.00000 -0.00096 -0.00096 -2.47151 D70 0.18817 0.00000 0.00000 -0.00084 -0.00084 0.18733 D71 -2.16182 0.00000 0.00000 0.00094 0.00094 -2.16088 D72 -0.18861 0.00000 0.00000 0.00116 0.00116 -0.18745 D73 2.47076 0.00000 0.00000 0.00083 0.00083 2.47159 D74 0.00026 0.00000 0.00000 -0.00017 -0.00017 0.00009 D75 -1.91744 0.00000 0.00000 -0.00045 -0.00045 -1.91789 D76 1.77278 0.00000 0.00000 0.00000 0.00000 1.77278 D77 1.91801 0.00000 0.00000 0.00004 0.00004 1.91805 D78 0.00031 -0.00001 0.00000 -0.00024 -0.00024 0.00007 D79 -2.59266 0.00000 0.00000 0.00020 0.00020 -2.59245 D80 -1.77301 0.00000 0.00000 0.00020 0.00020 -1.77281 D81 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59240 D82 -0.00049 0.00000 0.00000 0.00037 0.00037 -0.00012 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002794 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-7.033577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217401 0.849507 0.071341 2 6 0 0.217652 2.260945 0.071710 3 6 0 -0.104771 2.921975 -1.099249 4 6 0 -0.105272 0.189185 -1.099938 5 1 0 0.684040 0.309590 0.891387 6 1 0 0.684498 2.800271 0.892027 7 1 0 0.032819 4.000911 -1.151484 8 1 0 0.031976 -0.889766 -1.152747 9 6 0 -1.112829 0.777177 -2.065955 10 1 0 -0.941509 0.384518 -3.077280 11 1 0 -2.110212 0.416179 -1.779418 12 6 0 -1.112629 2.334838 -2.065480 13 1 0 -2.109871 2.695926 -1.778572 14 1 0 -0.941348 2.728056 -3.076593 15 6 0 3.581706 1.555409 -1.284005 16 1 0 3.880338 1.555164 -0.232004 17 1 0 4.470365 1.555497 -1.939955 18 8 0 2.783421 2.699577 -1.551505 19 8 0 2.783307 0.411509 -1.552067 20 6 0 1.719507 2.247473 -2.328551 21 1 0 1.391609 2.902203 -3.124320 22 6 0 1.719478 0.864073 -2.328932 23 1 0 1.391479 0.209714 -3.124959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401916 1.382774 0.000000 4 C 1.382765 2.401922 2.732790 0.000000 5 H 1.087078 2.167297 3.377782 2.145434 0.000000 6 H 2.167299 1.087077 2.145446 3.377785 2.490682 7 H 3.385367 2.134911 1.088927 3.814575 4.268871 8 H 2.134911 3.385374 3.814568 1.088927 2.458074 9 C 2.518488 2.922561 2.559465 1.514627 3.491883 10 H 3.387197 3.844577 3.324368 2.155767 4.289329 11 H 3.005140 3.499827 3.280768 2.129085 3.866834 12 C 2.922531 2.518470 1.514632 2.559466 4.009078 13 H 3.499662 3.005015 2.129086 3.280657 4.541940 14 H 3.844624 3.387224 2.155772 3.324463 4.922980 15 C 3.695105 3.694943 3.935955 3.936275 3.831562 16 H 3.742603 3.742411 4.301323 4.301662 3.609680 17 H 4.757251 4.757103 4.848290 4.848598 4.889279 18 O 3.555396 3.067637 2.931833 3.853639 4.010880 19 O 3.067762 3.555228 3.853372 2.932190 3.223007 20 C 3.157548 2.831431 2.300897 3.012617 3.898152 21 H 3.975496 3.464678 2.518025 3.701249 4.831998 22 C 2.831564 3.157501 3.012468 2.301220 3.427833 23 H 3.464697 3.975439 3.701165 2.518213 4.079397 6 7 8 9 10 6 H 0.000000 7 H 2.458080 0.000000 8 H 4.268871 4.890677 0.000000 9 C 4.009109 3.541359 2.218835 0.000000 10 H 4.922922 4.211449 2.505055 1.098321 0.000000 11 H 4.542127 4.223409 2.585958 1.098725 1.746801 12 C 3.491867 2.218838 3.541366 1.557661 2.203808 13 H 3.866715 2.585991 4.223311 2.181348 2.897295 14 H 4.289351 2.505036 4.211553 2.203797 2.343538 15 C 3.831267 4.311918 4.312388 4.822422 5.004628 16 H 3.609312 4.650863 4.651380 5.375905 5.719809 17 H 4.889006 5.127724 5.128187 5.638592 5.652706 18 O 3.222804 3.069087 4.540136 4.375048 4.643554 19 O 4.010583 4.539764 3.069624 3.946856 4.025079 20 C 3.427675 2.702767 3.751339 3.202008 3.333497 21 H 4.079391 2.635441 4.484945 3.450809 3.432840 22 C 3.898028 3.751127 2.703151 2.845816 2.805504 23 H 4.831872 4.484834 2.635664 2.777601 2.340014 11 12 13 14 15 11 H 0.000000 12 C 2.181342 0.000000 13 H 2.279747 1.098723 0.000000 14 H 2.897185 1.098320 1.746808 0.000000 15 C 5.825908 4.822343 5.825755 5.004647 0.000000 16 H 6.291142 5.375802 6.290932 5.719792 1.093566 17 H 6.680406 5.638525 6.680280 5.652742 1.104530 18 O 5.404951 3.946697 4.898559 4.024998 1.420540 19 O 4.898799 4.375055 5.404910 4.643665 1.420495 20 C 4.280413 2.845670 3.894577 2.805473 2.244507 21 H 4.500203 2.777455 3.756854 2.339934 3.161825 22 C 3.894753 3.202091 4.280479 3.333681 2.244484 23 H 3.756987 3.450972 4.500385 3.433144 3.161819 16 17 18 19 20 16 H 0.000000 17 H 1.806994 0.000000 18 O 2.062520 2.074993 0.000000 19 O 2.062520 2.074930 2.288068 0.000000 20 C 3.089335 2.863051 1.392879 2.259505 0.000000 21 H 4.046453 3.563016 2.109963 3.257662 1.081405 22 C 3.089341 2.862997 2.259522 1.392862 1.383400 23 H 4.046460 3.562991 3.257710 2.109951 2.212313 21 22 23 21 H 0.000000 22 C 2.212265 0.000000 23 H 2.692490 1.081401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813850 -0.705890 1.466685 2 6 0 -0.813665 0.705548 1.466821 3 6 0 -1.102699 1.366365 0.287057 4 6 0 -1.103072 -1.366425 0.286820 5 1 0 -0.370689 -1.245649 2.299756 6 1 0 -0.370348 1.245033 2.299985 7 1 0 -0.963723 2.445298 0.238571 8 1 0 -0.964335 -2.445379 0.238117 9 6 0 -2.082785 -0.778641 -0.707548 10 1 0 -1.882771 -1.171464 -1.713528 11 1 0 -3.087896 -1.139635 -0.449417 12 6 0 -2.082661 0.779019 -0.707332 13 1 0 -3.087670 1.140111 -0.448949 14 1 0 -1.882723 1.172075 -1.713235 15 6 0 2.587594 -0.000068 0.207400 16 1 0 2.856202 -0.000122 1.267464 17 1 0 3.494541 -0.000051 -0.423024 18 8 0 1.797190 1.144019 -0.082879 19 8 0 1.797183 -1.144049 -0.083054 20 6 0 0.755813 0.691736 -0.889777 21 1 0 0.450641 1.346318 -1.694656 22 6 0 0.755849 -0.691664 -0.889922 23 1 0 0.450637 -1.346172 -1.694840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534423 0.9990335 0.9274109 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1438860115 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000011 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -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 0.000000888 -0.000000310 -0.000001931 2 6 -0.000000309 0.000000526 -0.000000499 3 6 -0.000002497 0.000000420 0.000001532 4 6 0.000000340 0.000000012 0.000001553 5 1 -0.000000896 0.000000076 -0.000000253 6 1 -0.000001157 -0.000000188 -0.000000122 7 1 -0.000000910 0.000000171 0.000000433 8 1 -0.000000190 -0.000000077 0.000000287 9 6 0.000000661 -0.000000420 -0.000001023 10 1 0.000001265 0.000000293 -0.000000999 11 1 0.000000435 -0.000000464 -0.000001846 12 6 0.000000876 0.000000196 -0.000001558 13 1 0.000000297 0.000000097 -0.000001541 14 1 0.000000798 0.000000099 -0.000001005 15 6 -0.000003863 0.000017166 0.000000346 16 1 -0.000001607 -0.000002465 0.000002341 17 1 0.000000879 0.000003734 0.000003140 18 8 0.000004502 -0.000010306 -0.000001542 19 8 -0.000010421 -0.000012965 0.000002032 20 6 0.000005111 -0.000000409 -0.000001616 21 1 0.000001151 0.000000325 0.000000223 22 6 0.000004486 0.000003179 0.000002027 23 1 0.000000160 0.000001311 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017166 RMS 0.000003530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011199 RMS 0.000001722 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00043 0.00149 0.00358 0.00533 Eigenvalues --- 0.01346 0.01443 0.01497 0.01603 0.02302 Eigenvalues --- 0.02439 0.02549 0.02811 0.03213 0.03519 Eigenvalues --- 0.03628 0.04079 0.04362 0.04655 0.05166 Eigenvalues --- 0.05193 0.05466 0.06971 0.07207 0.07496 Eigenvalues --- 0.07508 0.07957 0.08524 0.09166 0.09529 Eigenvalues --- 0.09674 0.10182 0.10658 0.11002 0.11804 Eigenvalues --- 0.11868 0.12675 0.14571 0.18603 0.18946 Eigenvalues --- 0.23151 0.25510 0.25857 0.25893 0.28657 Eigenvalues --- 0.29264 0.29885 0.30411 0.31513 0.31913 Eigenvalues --- 0.31968 0.32763 0.33981 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37379 0.38791 0.39107 Eigenvalues --- 0.41581 0.41608 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D81 D73 1 0.56276 0.55998 -0.17655 0.17349 0.15548 D69 R24 D6 D12 D17 1 -0.15263 -0.12340 0.11840 -0.11709 0.11249 RFO step: Lambda0=1.173242996D-10 Lambda=-1.28309519D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036345 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00002 0.00002 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34806 0.00000 0.00000 0.00033 0.00033 4.34839 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34868 0.00000 0.00000 -0.00036 -0.00036 4.34831 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68443 -0.00001 0.00000 -0.00012 -0.00012 2.68432 R20 2.68435 0.00001 0.00000 0.00015 0.00015 2.68450 R21 2.63216 0.00000 0.00000 -0.00006 -0.00006 2.63210 R22 2.63213 0.00000 0.00000 -0.00002 -0.00002 2.63211 R23 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R24 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 A1 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A4 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A8 2.10605 0.00000 0.00000 0.00007 0.00007 2.10611 A9 1.69857 0.00000 0.00000 -0.00009 -0.00009 1.69848 A10 2.02368 0.00000 0.00000 -0.00002 -0.00002 2.02367 A11 1.73620 0.00000 0.00000 0.00008 0.00008 1.73628 A12 1.64397 0.00000 0.00000 -0.00011 -0.00011 1.64386 A13 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10609 0.00000 0.00000 -0.00007 -0.00007 2.10601 A15 1.69844 0.00000 0.00000 0.00012 0.00012 1.69856 A16 2.02369 0.00000 0.00000 0.00002 0.00002 2.02370 A17 1.73629 0.00000 0.00000 -0.00007 -0.00007 1.73622 A18 1.64387 0.00000 0.00000 0.00011 0.00011 1.64399 A19 1.92274 0.00000 0.00000 0.00002 0.00002 1.92276 A20 1.88597 0.00000 0.00000 -0.00002 -0.00002 1.88595 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A24 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88597 0.00000 0.00000 0.00003 0.00003 1.88599 A27 1.92274 0.00000 0.00000 -0.00002 -0.00002 1.92272 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93668 A30 1.83825 0.00000 0.00000 -0.00002 -0.00002 1.83823 A31 1.93007 0.00000 0.00000 -0.00004 -0.00004 1.93002 A32 1.91218 0.00000 0.00000 0.00006 0.00006 1.91224 A33 1.91224 0.00000 0.00000 -0.00008 -0.00008 1.91216 A34 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A35 1.91793 0.00000 0.00000 0.00003 0.00003 1.91796 A36 1.87258 0.00000 0.00000 0.00005 0.00005 1.87263 A37 1.84716 0.00000 0.00000 0.00016 0.00016 1.84731 A38 1.84719 -0.00001 0.00000 0.00005 0.00005 1.84723 A39 1.78482 0.00000 0.00000 0.00014 0.00014 1.78497 A40 1.54605 0.00000 0.00000 -0.00010 -0.00010 1.54596 A41 1.86845 0.00000 0.00000 -0.00007 -0.00007 1.86838 A42 2.03265 0.00000 0.00000 -0.00004 -0.00004 2.03261 A43 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A44 2.22086 0.00000 0.00000 0.00007 0.00007 2.22093 A45 1.78490 0.00000 0.00000 -0.00007 -0.00007 1.78483 A46 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A47 1.54595 0.00000 0.00000 0.00014 0.00014 1.54609 A48 1.90154 0.00000 0.00000 0.00007 0.00007 1.90161 A49 2.03265 0.00000 0.00000 -0.00005 -0.00005 2.03261 A50 2.22095 0.00000 0.00000 -0.00011 -0.00011 2.22085 D1 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D2 -2.89298 0.00000 0.00000 -0.00008 -0.00008 -2.89306 D3 2.89298 0.00000 0.00000 -0.00007 -0.00007 2.89291 D4 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D5 2.98720 0.00000 0.00000 0.00006 0.00006 2.98726 D6 -0.58090 0.00000 0.00000 -0.00012 -0.00012 -0.58102 D7 1.15230 0.00000 0.00000 0.00007 0.00007 1.15237 D8 0.09515 0.00000 0.00000 0.00005 0.00005 0.09520 D9 2.81023 0.00000 0.00000 -0.00013 -0.00013 2.81010 D10 -1.73976 0.00000 0.00000 0.00007 0.00007 -1.73969 D11 -2.98725 0.00000 0.00000 0.00005 0.00005 -2.98720 D12 0.58101 0.00000 0.00000 -0.00008 -0.00008 0.58093 D13 -1.15238 0.00000 0.00000 0.00010 0.00010 -1.15229 D14 -0.09523 0.00000 0.00000 0.00006 0.00006 -0.09518 D15 -2.81016 0.00000 0.00000 -0.00008 -0.00008 -2.81023 D16 1.73963 0.00000 0.00000 0.00010 0.00010 1.73973 D17 -0.55060 0.00000 0.00000 0.00045 0.00045 -0.55015 D18 1.55796 0.00000 0.00000 0.00047 0.00047 1.55843 D19 -2.72554 0.00000 0.00000 0.00045 0.00045 -2.72509 D20 3.00528 0.00000 0.00000 0.00032 0.00032 3.00559 D21 -1.16935 0.00000 0.00000 0.00033 0.00033 -1.16901 D22 0.83033 0.00000 0.00000 0.00032 0.00032 0.83065 D23 1.21341 0.00000 0.00000 0.00029 0.00029 1.21370 D24 -2.96121 0.00000 0.00000 0.00031 0.00031 -2.96091 D25 -0.96154 0.00000 0.00000 0.00029 0.00029 -0.96125 D26 -1.00154 0.00000 0.00000 0.00027 0.00027 -1.00127 D27 -3.03996 0.00000 0.00000 0.00032 0.00032 -3.03964 D28 0.99643 0.00000 0.00000 0.00029 0.00029 0.99672 D29 1.11261 0.00000 0.00000 0.00027 0.00027 1.11288 D30 -0.92581 0.00000 0.00000 0.00032 0.00032 -0.92549 D31 3.11058 0.00000 0.00000 0.00029 0.00029 3.11088 D32 -3.12510 0.00000 0.00000 0.00024 0.00024 -3.12487 D33 1.11966 0.00000 0.00000 0.00029 0.00029 1.11994 D34 -1.12714 0.00000 0.00000 0.00026 0.00026 -1.12687 D35 2.72531 0.00000 0.00000 0.00048 0.00048 2.72580 D36 -1.55821 0.00000 0.00000 0.00051 0.00051 -1.55770 D37 0.55035 0.00000 0.00000 0.00049 0.00049 0.55084 D38 -0.83041 0.00000 0.00000 0.00030 0.00030 -0.83010 D39 1.16925 0.00000 0.00000 0.00033 0.00033 1.16958 D40 -3.00537 0.00000 0.00000 0.00031 0.00031 -3.00506 D41 0.96151 0.00000 0.00000 0.00029 0.00029 0.96180 D42 2.96118 0.00000 0.00000 0.00031 0.00031 2.96148 D43 -1.21345 0.00000 0.00000 0.00029 0.00029 -1.21316 D44 1.00136 0.00000 0.00000 0.00037 0.00037 1.00174 D45 -0.99658 0.00000 0.00000 0.00030 0.00030 -0.99628 D46 3.03978 0.00000 0.00000 0.00035 0.00035 3.04013 D47 -1.11279 0.00000 0.00000 0.00037 0.00037 -1.11242 D48 -3.11073 0.00000 0.00000 0.00030 0.00030 -3.11043 D49 0.92562 0.00000 0.00000 0.00035 0.00035 0.92597 D50 3.12493 0.00000 0.00000 0.00034 0.00034 3.12527 D51 1.12699 0.00000 0.00000 0.00027 0.00027 1.12726 D52 -1.11984 0.00000 0.00000 0.00032 0.00032 -1.11952 D53 0.00015 0.00000 0.00000 -0.00061 -0.00061 -0.00046 D54 -2.09716 0.00000 0.00000 -0.00064 -0.00064 -2.09781 D55 2.16747 0.00000 0.00000 -0.00063 -0.00063 2.16684 D56 -2.16718 0.00000 0.00000 -0.00062 -0.00062 -2.16780 D57 2.01869 0.00000 0.00000 -0.00066 -0.00066 2.01804 D58 0.00014 0.00000 0.00000 -0.00064 -0.00064 -0.00050 D59 2.09746 0.00000 0.00000 -0.00064 -0.00064 2.09682 D60 0.00015 0.00000 0.00000 -0.00067 -0.00067 -0.00052 D61 -2.01840 0.00000 0.00000 -0.00066 -0.00066 -2.01906 D62 -2.37639 0.00000 0.00000 0.00081 0.00081 -2.37557 D63 1.78288 0.00000 0.00000 0.00084 0.00084 1.78372 D64 -0.30177 0.00000 0.00000 0.00078 0.00078 -0.30099 D65 2.37640 0.00000 0.00000 -0.00086 -0.00086 2.37554 D66 -1.78285 0.00000 0.00000 -0.00094 -0.00094 -1.78379 D67 0.30182 0.00000 0.00000 -0.00092 -0.00092 0.30090 D68 2.16088 0.00000 0.00000 -0.00037 -0.00037 2.16051 D69 -2.47151 0.00000 0.00000 -0.00042 -0.00042 -2.47193 D70 0.18733 0.00000 0.00000 -0.00035 -0.00035 0.18698 D71 -2.16088 0.00000 0.00000 0.00062 0.00062 -2.16026 D72 -0.18745 0.00000 0.00000 0.00069 0.00069 -0.18676 D73 2.47159 0.00000 0.00000 0.00051 0.00051 2.47210 D74 0.00009 0.00000 0.00000 -0.00034 -0.00034 -0.00025 D75 -1.91789 0.00000 0.00000 -0.00032 -0.00032 -1.91821 D76 1.77278 0.00000 0.00000 -0.00014 -0.00014 1.77263 D77 1.91805 0.00000 0.00000 -0.00022 -0.00022 1.91783 D78 0.00007 0.00000 0.00000 -0.00020 -0.00020 -0.00013 D79 -2.59245 0.00000 0.00000 -0.00002 -0.00002 -2.59247 D80 -1.77281 0.00000 0.00000 -0.00018 -0.00018 -1.77299 D81 2.59240 0.00000 0.00000 -0.00017 -0.00017 2.59223 D82 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.356047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,22) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4205 -DE/DX = 0.0 ! ! R21 R(18,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3834 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7618 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5407 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1312 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0006 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6676 -DE/DX = 0.0 ! ! A9 A(2,3,20) 97.3206 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9485 -DE/DX = 0.0 ! ! A11 A(7,3,20) 99.4769 -DE/DX = 0.0 ! ! A12 A(12,3,20) 94.1928 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0014 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.67 -DE/DX = 0.0 ! ! A15 A(1,4,22) 97.3132 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9487 -DE/DX = 0.0 ! ! A17 A(8,4,22) 99.4823 -DE/DX = 0.0 ! ! A18 A(9,4,22) 94.187 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1649 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.058 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8257 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3234 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9633 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1837 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0578 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.165 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1842 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9625 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3241 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.5846 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.5599 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.563 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.8911 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.8892 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.2909 -DE/DX = 0.0 ! ! A37 A(15,18,20) 105.8343 -DE/DX = 0.0 ! ! A38 A(15,19,22) 105.836 -DE/DX = 0.0 ! ! A39 A(3,20,18) 102.2629 -DE/DX = 0.0 ! ! A40 A(3,20,21) 88.5824 -DE/DX = 0.0 ! ! A41 A(3,20,22) 107.0543 -DE/DX = 0.0 ! ! A42 A(18,20,21) 116.462 -DE/DX = 0.0 ! ! A43 A(18,20,22) 108.9505 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.2458 -DE/DX = 0.0 ! ! A45 A(4,22,19) 102.2672 -DE/DX = 0.0 ! ! A46 A(4,22,20) 107.0463 -DE/DX = 0.0 ! ! A47 A(4,22,23) 88.5765 -DE/DX = 0.0 ! ! A48 A(19,22,20) 108.9503 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.4625 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.2513 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0011 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7555 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7556 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1542 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2833 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 66.0218 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4515 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.0141 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -99.6809 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1569 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2895 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -66.0266 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4565 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0102 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 99.6737 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.547 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2648 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1621 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.1896 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9986 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5744 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 69.5231 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -169.6651 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -55.092 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) -57.3839 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -174.1769 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 57.0912 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) 63.7481 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) -53.0449 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.2232 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) -179.0552 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 64.1517 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -64.5801 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1489 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2789 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5325 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5789 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9934 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1952 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 55.0907 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 169.663 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -69.5256 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) 57.3739 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -57.0998 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 174.1665 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) -63.7582 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.2319 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) 53.0343 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) 179.0453 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 64.5717 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -64.1621 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0086 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1585 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1868 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.1702 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6626 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0079 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1759 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0087 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.646 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -136.1569 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 102.1515 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -17.2904 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 136.1575 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -102.15 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 17.2931 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) 123.8094 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) -141.6071 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 10.7331 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) -123.8092 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -10.74 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) 141.6118 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) 0.0051 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) -109.8868 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) 101.5726 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) 109.896 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0041 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) -148.5365 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) -101.5745 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) 148.5336 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217401 0.849507 0.071341 2 6 0 0.217652 2.260945 0.071710 3 6 0 -0.104771 2.921975 -1.099249 4 6 0 -0.105272 0.189185 -1.099938 5 1 0 0.684040 0.309590 0.891387 6 1 0 0.684498 2.800271 0.892027 7 1 0 0.032819 4.000911 -1.151484 8 1 0 0.031976 -0.889766 -1.152747 9 6 0 -1.112829 0.777177 -2.065955 10 1 0 -0.941509 0.384518 -3.077280 11 1 0 -2.110212 0.416179 -1.779418 12 6 0 -1.112629 2.334838 -2.065480 13 1 0 -2.109871 2.695926 -1.778572 14 1 0 -0.941348 2.728056 -3.076593 15 6 0 3.581706 1.555409 -1.284005 16 1 0 3.880338 1.555164 -0.232004 17 1 0 4.470365 1.555497 -1.939955 18 8 0 2.783421 2.699577 -1.551505 19 8 0 2.783307 0.411509 -1.552067 20 6 0 1.719507 2.247473 -2.328551 21 1 0 1.391609 2.902203 -3.124320 22 6 0 1.719478 0.864073 -2.328932 23 1 0 1.391479 0.209714 -3.124959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401916 1.382774 0.000000 4 C 1.382765 2.401922 2.732790 0.000000 5 H 1.087078 2.167297 3.377782 2.145434 0.000000 6 H 2.167299 1.087077 2.145446 3.377785 2.490682 7 H 3.385367 2.134911 1.088927 3.814575 4.268871 8 H 2.134911 3.385374 3.814568 1.088927 2.458074 9 C 2.518488 2.922561 2.559465 1.514627 3.491883 10 H 3.387197 3.844577 3.324368 2.155767 4.289329 11 H 3.005140 3.499827 3.280768 2.129085 3.866834 12 C 2.922531 2.518470 1.514632 2.559466 4.009078 13 H 3.499662 3.005015 2.129086 3.280657 4.541940 14 H 3.844624 3.387224 2.155772 3.324463 4.922980 15 C 3.695105 3.694943 3.935955 3.936275 3.831562 16 H 3.742603 3.742411 4.301323 4.301662 3.609680 17 H 4.757251 4.757103 4.848290 4.848598 4.889279 18 O 3.555396 3.067637 2.931833 3.853639 4.010880 19 O 3.067762 3.555228 3.853372 2.932190 3.223007 20 C 3.157548 2.831431 2.300897 3.012617 3.898152 21 H 3.975496 3.464678 2.518025 3.701249 4.831998 22 C 2.831564 3.157501 3.012468 2.301220 3.427833 23 H 3.464697 3.975439 3.701165 2.518213 4.079397 6 7 8 9 10 6 H 0.000000 7 H 2.458080 0.000000 8 H 4.268871 4.890677 0.000000 9 C 4.009109 3.541359 2.218835 0.000000 10 H 4.922922 4.211449 2.505055 1.098321 0.000000 11 H 4.542127 4.223409 2.585958 1.098725 1.746801 12 C 3.491867 2.218838 3.541366 1.557661 2.203808 13 H 3.866715 2.585991 4.223311 2.181348 2.897295 14 H 4.289351 2.505036 4.211553 2.203797 2.343538 15 C 3.831267 4.311918 4.312388 4.822422 5.004628 16 H 3.609312 4.650863 4.651380 5.375905 5.719809 17 H 4.889006 5.127724 5.128187 5.638592 5.652706 18 O 3.222804 3.069087 4.540136 4.375048 4.643554 19 O 4.010583 4.539764 3.069624 3.946856 4.025079 20 C 3.427675 2.702767 3.751339 3.202008 3.333497 21 H 4.079391 2.635441 4.484945 3.450809 3.432840 22 C 3.898028 3.751127 2.703151 2.845816 2.805504 23 H 4.831872 4.484834 2.635664 2.777601 2.340014 11 12 13 14 15 11 H 0.000000 12 C 2.181342 0.000000 13 H 2.279747 1.098723 0.000000 14 H 2.897185 1.098320 1.746808 0.000000 15 C 5.825908 4.822343 5.825755 5.004647 0.000000 16 H 6.291142 5.375802 6.290932 5.719792 1.093566 17 H 6.680406 5.638525 6.680280 5.652742 1.104530 18 O 5.404951 3.946697 4.898559 4.024998 1.420540 19 O 4.898799 4.375055 5.404910 4.643665 1.420495 20 C 4.280413 2.845670 3.894577 2.805473 2.244507 21 H 4.500203 2.777455 3.756854 2.339934 3.161825 22 C 3.894753 3.202091 4.280479 3.333681 2.244484 23 H 3.756987 3.450972 4.500385 3.433144 3.161819 16 17 18 19 20 16 H 0.000000 17 H 1.806994 0.000000 18 O 2.062520 2.074993 0.000000 19 O 2.062520 2.074930 2.288068 0.000000 20 C 3.089335 2.863051 1.392879 2.259505 0.000000 21 H 4.046453 3.563016 2.109963 3.257662 1.081405 22 C 3.089341 2.862997 2.259522 1.392862 1.383400 23 H 4.046460 3.562991 3.257710 2.109951 2.212313 21 22 23 21 H 0.000000 22 C 2.212265 0.000000 23 H 2.692490 1.081401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813850 -0.705890 1.466685 2 6 0 -0.813665 0.705548 1.466821 3 6 0 -1.102699 1.366365 0.287057 4 6 0 -1.103072 -1.366425 0.286820 5 1 0 -0.370689 -1.245649 2.299756 6 1 0 -0.370348 1.245033 2.299985 7 1 0 -0.963723 2.445298 0.238571 8 1 0 -0.964335 -2.445379 0.238117 9 6 0 -2.082785 -0.778641 -0.707548 10 1 0 -1.882771 -1.171464 -1.713528 11 1 0 -3.087896 -1.139635 -0.449417 12 6 0 -2.082661 0.779019 -0.707332 13 1 0 -3.087670 1.140111 -0.448949 14 1 0 -1.882723 1.172075 -1.713235 15 6 0 2.587594 -0.000068 0.207400 16 1 0 2.856202 -0.000122 1.267464 17 1 0 3.494541 -0.000051 -0.423024 18 8 0 1.797190 1.144019 -0.082879 19 8 0 1.797183 -1.144049 -0.083054 20 6 0 0.755813 0.691736 -0.889777 21 1 0 0.450641 1.346318 -1.694656 22 6 0 0.755849 -0.691664 -0.889922 23 1 0 0.450637 -1.346172 -1.694840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534423 0.9990335 0.9274109 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56391 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67981 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00086 0.00045 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 -0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 18 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 19 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00076 -0.00061 0.00056 0.00021 0.00042 22 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 23 3PY -0.00022 0.00018 0.00012 -0.00018 -0.00110 24 3PZ -0.00022 0.00025 -0.00013 -0.00010 0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 30 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00043 0.00095 -0.00054 0.00143 0.00418 37 3PX -0.00004 -0.00014 -0.00018 0.00077 0.00117 38 3PY 0.00020 -0.00038 0.00038 -0.00028 -0.00133 39 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 47 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 48 2PX 0.00005 0.00002 0.00004 -0.00006 0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 51 3S 0.00104 -0.00001 -0.00054 0.00143 -0.00418 52 3PX -0.00011 -0.00010 -0.00018 0.00077 -0.00116 53 3PY 0.00042 -0.00003 -0.00038 0.00028 -0.00133 54 3PZ -0.00028 -0.00016 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 59 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 60 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 70 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 71 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 74 3S -0.00096 0.00005 0.00003 0.00021 0.00052 75 3PX -0.00047 0.00007 0.00022 0.00031 -0.00031 76 3PY -0.00009 0.00014 0.00017 -0.00004 0.00019 77 3PZ -0.00017 -0.00003 0.00006 -0.00029 0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 79 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 80 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 82 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 84 10 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 85 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 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-0.00663 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00022 0.00000 0.00000 0.00000 178 3S -0.00438 -0.01600 -0.03169 0.22153 0.00000 179 3PX -0.00015 -0.00044 0.00000 0.00000 0.10357 180 3PY -0.00396 -0.00968 0.00000 0.00000 0.00000 181 3PZ 0.00001 0.00022 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00098 -0.00823 0.00000 183 4YY 0.00001 -0.00032 -0.00136 -0.00089 0.00000 184 4ZZ 0.00001 0.00033 -0.00119 -0.00395 0.00000 185 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00011 -0.00228 0.03690 0.00793 189 2S -0.00011 -0.00002 -0.00156 0.01879 0.00288 176 177 178 179 180 176 2PY 0.42804 177 2PZ 0.00000 0.37250 178 3S 0.00000 0.00000 0.29971 179 3PX 0.00000 0.00000 0.00000 0.12474 180 3PY 0.06761 0.00000 0.00000 0.00000 0.05431 181 3PZ 0.00000 0.08661 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03846 0.05133 0.05109 0.00330 0.01136 189 2S 0.02289 0.03191 0.03021 -0.00079 0.00771 181 182 183 184 185 181 3PZ 0.08173 182 4XX 0.00000 0.00257 183 4YY 0.00000 -0.00022 0.00122 184 4ZZ 0.00000 -0.00017 -0.00012 0.00177 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02349 -0.00138 -0.00041 0.00210 0.00064 189 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00000 0.00181 188 23 H 1S 0.00044 0.00359 0.21512 189 2S 0.00008 0.00064 0.10465 0.14252 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20002 24 3PZ 0.21532 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33969 38 3PY 0.24544 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60224 49 2PY 0.72574 50 2PZ 0.69719 51 3S 0.58677 52 3PX 0.33975 53 3PY 0.24541 54 3PZ 0.24616 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34212 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58577 75 3PX 0.31163 76 3PY 0.27241 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58576 94 3PX 0.31161 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67629 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44898 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28848 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 H 1S 0.54104 123 2S 0.30637 124 17 H 1S 0.54065 125 2S 0.33335 126 18 O 1S 1.99235 127 2S 0.89849 128 2PX 0.90459 129 2PY 0.96624 130 2PZ 1.04404 131 3S 1.01132 132 3PX 0.48631 133 3PY 0.56110 134 3PZ 0.60069 135 4XX 0.00299 136 4YY -0.00142 137 4ZZ -0.00756 138 4XY 0.00877 139 4XZ 0.00462 140 4YZ 0.00583 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96626 145 2PZ 1.04402 146 3S 1.01130 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 C 1S 1.99220 157 2S 0.70367 158 2PX 0.60645 159 2PY 0.75458 160 2PZ 0.64390 161 3S 0.48908 162 3PX 0.27374 163 3PY 0.17608 164 3PZ 0.24779 165 4XX -0.00674 166 4YY 0.00492 167 4ZZ -0.00147 168 4XY 0.01211 169 4XZ 0.01183 170 4YZ 0.01347 171 21 H 1S 0.52886 172 2S 0.31107 173 22 C 1S 1.99220 174 2S 0.70368 175 2PX 0.60645 176 2PY 0.75457 177 2PZ 0.64391 178 3S 0.48906 179 3PX 0.27376 180 3PY 0.17607 181 3PZ 0.24778 182 4XX -0.00674 183 4YY 0.00492 184 4ZZ -0.00147 185 4XY 0.01211 186 4XZ 0.01183 187 4YZ 0.01347 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863698 0.513834 -0.040450 0.567582 0.366953 -0.050068 2 C 0.513834 4.863760 0.567552 -0.040453 -0.050070 0.366955 3 C -0.040450 0.567552 4.996771 -0.023077 0.005863 -0.049075 4 C 0.567582 -0.040453 -0.023077 4.996717 -0.049076 0.005863 5 H 0.366953 -0.050070 0.005863 -0.049076 0.612032 -0.007056 6 H -0.050068 0.366955 -0.049075 0.005863 -0.007056 0.612027 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038390 0.007058 0.000197 0.361728 -0.007911 -0.000146 9 C -0.024797 -0.030119 -0.035088 0.371248 0.005622 -0.000116 10 H 0.003489 0.000899 0.001628 -0.037708 -0.000185 0.000016 11 H -0.005805 0.001827 0.002206 -0.034292 -0.000064 -0.000002 12 C -0.030116 -0.024795 0.371231 -0.035092 -0.000116 0.005622 13 H 0.001828 -0.005807 -0.034288 0.002204 -0.000002 -0.000064 14 H 0.000899 0.003490 -0.037709 0.001630 0.000016 -0.000185 15 C 0.002093 0.002094 0.001062 0.001061 0.000109 0.000109 16 H -0.000026 -0.000026 0.000223 0.000222 0.000087 0.000087 17 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 18 O 0.002493 0.001625 -0.020448 -0.000062 -0.000013 0.000455 19 O 0.001625 0.002496 -0.000063 -0.020432 0.000454 -0.000013 20 C -0.027131 -0.014287 0.108682 -0.005093 0.000247 0.000046 21 H 0.001155 -0.000241 -0.025394 0.001566 0.000012 -0.000105 22 C -0.014267 -0.027142 -0.005099 0.108655 0.000047 0.000247 23 H -0.000242 0.001156 0.001566 -0.025379 -0.000105 0.000012 7 8 9 10 11 12 1 C 0.007059 -0.038390 -0.024797 0.003489 -0.005805 -0.030116 2 C -0.038390 0.007058 -0.030119 0.000899 0.001827 -0.024795 3 C 0.361728 0.000197 -0.035088 0.001628 0.002206 0.371231 4 C 0.000197 0.361728 0.371248 -0.037708 -0.034292 -0.035092 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610151 -0.000003 0.005215 -0.000165 -0.000109 -0.053190 8 H -0.000003 0.610156 -0.053193 -0.001211 -0.000542 0.005215 9 C 0.005215 -0.053193 5.075071 0.356909 0.368645 0.329146 10 H -0.000165 -0.001211 0.356909 0.625246 -0.043451 -0.028743 11 H -0.000109 -0.000542 0.368645 -0.043451 0.601473 -0.035155 12 C -0.053190 0.005215 0.329146 -0.028743 -0.035155 5.075094 13 H -0.000542 -0.000109 -0.035153 0.004711 -0.010679 0.368642 14 H -0.001212 -0.000165 -0.028745 -0.011487 0.004711 0.356911 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 17 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 18 O 0.000695 -0.000014 0.000172 -0.000004 -0.000001 0.000367 19 O -0.000014 0.000694 0.000366 0.000142 -0.000024 0.000172 20 C -0.008929 0.000944 -0.008675 0.000464 0.000388 -0.016340 21 H 0.000006 -0.000045 0.000177 -0.000511 0.000014 -0.002066 22 C 0.000945 -0.008921 -0.016319 -0.005288 0.002106 -0.008677 23 H -0.000045 0.000007 -0.002066 0.007912 -0.000275 0.000178 13 14 15 16 17 18 1 C 0.001828 0.000899 0.002093 -0.000026 0.000173 0.002493 2 C -0.005807 0.003490 0.002094 -0.000026 0.000173 0.001625 3 C -0.034288 -0.037709 0.001062 0.000223 -0.000104 -0.020448 4 C 0.002204 0.001630 0.001061 0.000222 -0.000104 -0.000062 5 H -0.000002 0.000016 0.000109 0.000087 0.000002 -0.000013 6 H -0.000064 -0.000185 0.000109 0.000087 0.000002 0.000455 7 H -0.000542 -0.001212 -0.000074 0.000003 0.000000 0.000695 8 H -0.000109 -0.000165 -0.000074 0.000003 0.000000 -0.000014 9 C -0.035153 -0.028745 0.000003 -0.000003 0.000003 0.000172 10 H 0.004711 -0.011487 -0.000011 -0.000001 0.000001 -0.000004 11 H -0.010679 0.004711 0.000000 0.000000 0.000000 -0.000001 12 C 0.368642 0.356911 0.000003 -0.000003 0.000003 0.000367 13 H 0.601467 -0.043448 0.000000 0.000000 0.000000 -0.000024 14 H -0.043448 0.625243 -0.000011 -0.000001 0.000001 0.000142 15 C 0.000000 -0.000011 4.653412 0.370050 0.344919 0.265667 16 H 0.000000 -0.000001 0.370050 0.603038 -0.067637 -0.034074 17 H 0.000000 0.000001 0.344919 -0.067637 0.685976 -0.050477 18 O -0.000024 0.000142 0.265667 -0.034074 -0.050477 8.198910 19 O -0.000001 -0.000004 0.265679 -0.034072 -0.050484 -0.046024 20 C 0.002107 -0.005288 -0.062516 0.005086 0.005054 0.232639 21 H -0.000275 0.007914 0.005511 -0.000316 0.000722 -0.034866 22 C 0.000388 0.000463 -0.062518 0.005088 0.005053 -0.040899 23 H 0.000014 -0.000510 0.005511 -0.000316 0.000722 0.002095 19 20 21 22 23 1 C 0.001625 -0.027131 0.001155 -0.014267 -0.000242 2 C 0.002496 -0.014287 -0.000241 -0.027142 0.001156 3 C -0.000063 0.108682 -0.025394 -0.005099 0.001566 4 C -0.020432 -0.005093 0.001566 0.108655 -0.025379 5 H 0.000454 0.000247 0.000012 0.000047 -0.000105 6 H -0.000013 0.000046 -0.000105 0.000247 0.000012 7 H -0.000014 -0.008929 0.000006 0.000945 -0.000045 8 H 0.000694 0.000944 -0.000045 -0.008921 0.000007 9 C 0.000366 -0.008675 0.000177 -0.016319 -0.002066 10 H 0.000142 0.000464 -0.000511 -0.005288 0.007912 11 H -0.000024 0.000388 0.000014 0.002106 -0.000275 12 C 0.000172 -0.016340 -0.002066 -0.008677 0.000178 13 H -0.000001 0.002107 -0.000275 0.000388 0.000014 14 H -0.000004 -0.005288 0.007914 0.000463 -0.000510 15 C 0.265679 -0.062516 0.005511 -0.062518 0.005511 16 H -0.034072 0.005086 -0.000316 0.005088 -0.000316 17 H -0.050484 0.005054 0.000722 0.005053 0.000722 18 O -0.046024 0.232639 -0.034866 -0.040899 0.002095 19 O 8.198841 -0.040901 0.002095 0.232657 -0.034867 20 C -0.040901 4.925869 0.363407 0.511384 -0.045553 21 H 0.002095 0.363407 0.566967 -0.045552 -0.000241 22 C 0.232657 0.511384 -0.045552 4.925822 0.363412 23 H -0.034867 -0.045553 -0.000241 0.363412 0.566946 Mulliken charges: 1 1 C -0.101585 2 C -0.101588 3 C -0.147913 4 C -0.147905 5 H 0.123301 6 H 0.123302 7 H 0.124731 8 H 0.124722 9 C -0.278303 10 H 0.127347 11 H 0.149028 12 C -0.278290 13 H 0.149029 14 H 0.127345 15 C 0.207917 16 H 0.152585 17 H 0.126004 18 O -0.478351 19 O -0.478322 20 C 0.078395 21 H 0.160065 22 C 0.078416 23 H 0.160069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021716 2 C 0.021713 3 C -0.023183 4 C -0.023183 9 C -0.001927 12 C -0.001916 15 C 0.486507 18 O -0.478351 19 O -0.478322 20 C 0.238461 22 C 0.238485 Electronic spatial extent (au): = 1485.1857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3028 ZZ= -62.1438 XY= -0.0004 XZ= 2.8234 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= -0.0004 XZ= 2.8234 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7733 YYY= -0.0003 ZZZ= -0.9007 XYY= -4.0794 XXY= -0.0014 XXZ= 0.4490 XZZ= 11.0201 YZZ= -0.0015 YYZ= -2.8064 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9218 YYYY= -453.5168 ZZZZ= -374.8150 XXXY= -0.0062 XXXZ= 18.8647 YYYX= 0.0023 YYYZ= -0.0002 ZZZX= 10.3957 ZZZY= 0.0002 XXYY= -281.2273 XXZZ= -255.2301 YYZZ= -134.4999 XXYZ= 0.0004 YYXZ= 1.1855 ZZXY= 0.0001 N-N= 6.491438860115D+02 E-N=-2.463395572052D+03 KE= 4.958692684020D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026266 2 O -19.168139 29.026354 3 O -10.286018 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887770 8 O -10.185000 15.891300 9 O -10.184984 15.885116 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102110 2.290456 13 O -1.006400 2.783781 14 O -0.830584 1.393774 15 O -0.761095 1.732924 16 O -0.735994 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871419 19 O -0.607845 1.695602 20 O -0.606734 1.506267 21 O -0.585296 1.405904 22 O -0.528807 1.344205 23 O -0.500671 1.235705 24 O -0.494694 0.988502 25 O -0.470844 1.372464 26 O -0.453092 1.129627 27 O -0.451444 1.558082 28 O -0.439885 1.455845 29 O -0.408474 1.373778 30 O -0.397520 1.222886 31 O -0.388482 1.335031 32 O -0.379525 1.738317 33 O -0.362686 1.577746 34 O -0.351211 2.029629 35 O -0.345824 1.372091 36 O -0.328485 2.079990 37 O -0.322521 1.475115 38 O -0.317249 1.376132 39 O -0.274648 1.485755 40 O -0.196484 1.364429 41 O -0.190523 1.731212 42 V -0.004622 1.485914 43 V 0.015429 1.609507 44 V 0.081002 0.915254 45 V 0.109307 1.687690 46 V 0.112674 1.183806 47 V 0.119659 0.934104 48 V 0.130575 1.027772 49 V 0.133830 1.168427 50 V 0.145673 1.769733 51 V 0.154504 1.476370 52 V 0.169648 1.340572 53 V 0.171646 1.166254 54 V 0.175194 1.480393 55 V 0.180017 1.673778 56 V 0.197234 1.280040 57 V 0.202999 1.210231 58 V 0.212518 2.247470 59 V 0.242896 1.377357 60 V 0.243184 1.426394 61 V 0.247892 1.298399 62 V 0.305768 1.659872 63 V 0.317431 1.461580 64 V 0.328662 1.784575 65 V 0.375847 2.420431 66 V 0.435524 1.974851 67 V 0.470782 1.836089 68 V 0.482679 1.849476 69 V 0.487323 1.723638 70 V 0.505739 1.943795 71 V 0.530411 2.088213 72 V 0.534109 2.109569 73 V 0.546825 2.682785 74 V 0.570172 2.010547 75 V 0.573646 2.105231 76 V 0.582493 1.893041 77 V 0.582917 2.332986 78 V 0.605968 2.037513 79 V 0.626453 1.941507 80 V 0.646685 2.544733 81 V 0.651716 2.585719 82 V 0.680281 2.396434 83 V 0.691768 2.207360 84 V 0.725480 2.419994 85 V 0.738151 2.502920 86 V 0.747069 2.102196 87 V 0.763054 2.595475 88 V 0.804860 2.689980 89 V 0.813006 2.493165 90 V 0.824744 2.636398 91 V 0.835674 2.550310 92 V 0.847825 2.543990 93 V 0.849115 2.717497 94 V 0.859134 2.467488 95 V 0.866605 2.758915 96 V 0.882317 2.477232 97 V 0.888053 2.763376 98 V 0.891083 2.716589 99 V 0.897256 2.420998 100 V 0.904022 2.640302 101 V 0.919493 2.645931 102 V 0.950563 2.581727 103 V 0.962271 2.723160 104 V 0.973373 2.502470 105 V 0.985599 2.702336 106 V 1.011336 2.626536 107 V 1.053429 2.444077 108 V 1.076143 2.863356 109 V 1.120396 2.670392 110 V 1.129686 2.448622 111 V 1.140314 2.491350 112 V 1.148123 2.912380 113 V 1.199601 2.731450 114 V 1.202989 2.410085 115 V 1.251525 2.443009 116 V 1.289952 2.615105 117 V 1.314301 3.087826 118 V 1.329332 2.513736 119 V 1.399907 2.550933 120 V 1.415033 2.593762 121 V 1.441389 2.613855 122 V 1.462965 2.614738 123 V 1.486720 2.665763 124 V 1.533130 2.751252 125 V 1.563911 2.815426 126 V 1.584150 2.784709 127 V 1.628985 2.826449 128 V 1.644045 2.794696 129 V 1.679808 2.874991 130 V 1.732447 2.883955 131 V 1.746847 2.873357 132 V 1.759792 3.108725 133 V 1.792179 3.008130 134 V 1.857993 3.081150 135 V 1.870874 3.167655 136 V 1.893837 3.375158 137 V 1.898626 3.265944 138 V 1.944163 3.272813 139 V 1.961289 3.454036 140 V 1.963137 3.440112 141 V 1.988869 3.731158 142 V 2.013191 3.677473 143 V 2.015465 3.676503 144 V 2.023228 3.500484 145 V 2.059290 3.569037 146 V 2.077820 3.498442 147 V 2.098783 3.469636 148 V 2.113553 3.535494 149 V 2.181185 3.674548 150 V 2.183674 3.631454 151 V 2.237857 3.551335 152 V 2.261896 3.625815 153 V 2.278274 3.581088 154 V 2.279633 3.533984 155 V 2.316284 3.724507 156 V 2.318616 3.591500 157 V 2.372400 3.754118 158 V 2.414594 3.847208 159 V 2.448610 3.809431 160 V 2.459891 3.794897 161 V 2.464055 3.874354 162 V 2.482319 3.840129 163 V 2.510886 4.035237 164 V 2.550379 3.953479 165 V 2.590762 4.382778 166 V 2.633651 4.414827 167 V 2.648749 4.252935 168 V 2.674128 4.230534 169 V 2.691907 4.389540 170 V 2.701523 4.314774 171 V 2.754779 4.306912 172 V 2.767552 4.287506 173 V 2.803454 4.638573 174 V 2.888696 4.501862 175 V 2.896773 4.660126 176 V 2.943394 4.756899 177 V 3.132754 4.935508 178 V 3.137582 4.878377 179 V 4.011835 10.923762 180 V 4.124332 10.774158 181 V 4.127727 10.127341 182 V 4.223107 10.317866 183 V 4.288376 10.231865 184 V 4.360763 10.435635 185 V 4.379901 10.329701 186 V 4.448621 10.394597 187 V 4.509000 10.502714 188 V 4.603251 10.567462 189 V 4.870950 11.529642 Total kinetic energy from orbitals= 4.958692684020D+02 1\1\GINC-CX1-1-11-3\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Feb-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,0. 2174013753,0.8495073526,0.0713408148\C,0.2176522664,2.2609454033,0.071 7100543\C,-0.1047705529,2.9219749963,-1.09924944\C,-0.1052724227,0.189 1847069,-1.099937755\H,0.6840396289,0.3095896367,0.8913869954\H,0.6844 978697,2.8002710316,0.8920266633\H,0.032819293,4.0009106188,-1.1514837 85\H,0.031976057,-0.8897661586,-1.1527473425\C,-1.1128291915,0.7771770 203,-2.065955362\H,-0.9415094355,0.3845180843,-3.0772803076\H,-2.11021 21628,0.4161791277,-1.7794180314\C,-1.1126294225,2.334837521,-2.065479 6591\H,-2.1098714973,2.695925626,-1.7785715685\H,-0.9413482502,2.72805 62585,-3.076592622\C,3.5817057025,1.5554092241,-1.2840050176\H,3.88033 81255,1.5551635301,-0.2320044077\H,4.4703654999,1.5554965615,-1.939955 2414\O,2.7834211133,2.6995766203,-1.5515050975\O,2.7833065149,0.411508 5073,-1.552066534\C,1.71950717,2.2474726939,-2.3285512863\H,1.39160853 85,2.9022033113,-3.1243197923\C,1.7194779819,0.8640729145,-2.328931560 5\H,1.3914794686,0.2097135515,-3.1249586973\\Version=ES64L-G09RevD.01\ State=1-A\HF=-500.4905865\RMSD=3.257e-09\RMSF=3.530e-06\Dipole=-0.0623 507,0.0000424,-0.4249789\Quadrupole=0.4505713,-1.7112729,1.2607015,-0. 0007305,2.1256068,-0.0008105\PG=C01 [X(C9H12O2)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 1 hours 16 minutes 58.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Feb 8 18:53:32 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=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,0,0.2174013753,0.8495073526,0.0713408148 C,0,0.2176522664,2.2609454033,0.0717100543 C,0,-0.1047705529,2.9219749963,-1.09924944 C,0,-0.1052724227,0.1891847069,-1.099937755 H,0,0.6840396289,0.3095896367,0.8913869954 H,0,0.6844978697,2.8002710316,0.8920266633 H,0,0.032819293,4.0009106188,-1.151483785 H,0,0.031976057,-0.8897661586,-1.1527473425 C,0,-1.1128291915,0.7771770203,-2.065955362 H,0,-0.9415094355,0.3845180843,-3.0772803076 H,0,-2.1102121628,0.4161791277,-1.7794180314 C,0,-1.1126294225,2.334837521,-2.0654796591 H,0,-2.1098714973,2.695925626,-1.7785715685 H,0,-0.9413482502,2.7280562585,-3.076592622 C,0,3.5817057025,1.5554092241,-1.2840050176 H,0,3.8803381255,1.5551635301,-0.2320044077 H,0,4.4703654999,1.5554965615,-1.9399552414 O,0,2.7834211133,2.6995766203,-1.5515050975 O,0,2.7833065149,0.4115085073,-1.552066534 C,0,1.71950717,2.2474726939,-2.3285512863 H,0,1.3916085385,2.9022033113,-3.1243197923 C,0,1.7194779819,0.8640729145,-2.3289315605 H,0,1.3914794686,0.2097135515,-3.1249586973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0814 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3834 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5419 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7618 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1307 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5407 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.762 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1312 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0006 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6676 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 97.3206 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9485 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 99.4769 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 94.1928 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0014 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.67 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 97.3132 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9487 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 99.4823 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 94.187 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1649 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.058 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8257 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3234 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9633 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1837 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8254 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.0578 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.165 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1842 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9625 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3241 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.5846 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.5599 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.563 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.8911 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 109.8892 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 107.2909 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 105.8343 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 105.836 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 102.2629 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 88.5824 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 107.0543 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 116.462 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 108.9505 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 127.2458 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 102.2672 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 107.0463 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 88.5765 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 108.9503 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 116.4625 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 127.2513 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0011 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.7555 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.7556 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1542 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2833 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 66.0218 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4515 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.0141 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -99.6809 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1569 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.2895 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -66.0266 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4565 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0102 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 99.6737 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.547 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2648 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1621 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.1896 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.9986 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5744 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 69.5231 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -169.6651 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -55.092 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) -57.3839 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -174.1769 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 57.0912 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) 63.7481 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) -53.0449 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 178.2232 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) -179.0552 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 64.1517 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -64.5801 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.1489 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.2789 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.5325 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5789 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.9934 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.1952 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 55.0907 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 169.663 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -69.5256 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) 57.3739 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -57.0998 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 174.1665 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) -63.7582 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -178.2319 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) 53.0343 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) 179.0453 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 64.5717 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -64.1621 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0086 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.1585 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.1868 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.1702 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.6626 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0079 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.1759 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0087 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.646 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -136.1569 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 102.1515 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -17.2904 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 136.1575 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -102.15 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 17.2931 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) 123.8094 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) -141.6071 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 10.7331 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) -123.8092 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -10.74 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) 141.6118 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) 0.0051 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) -109.8868 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) 101.5726 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) 109.896 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0041 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) -148.5365 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) -101.5745 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) 148.5336 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.007 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 0.217401 0.849507 0.071341 2 6 0 0.217652 2.260945 0.071710 3 6 0 -0.104771 2.921975 -1.099249 4 6 0 -0.105272 0.189185 -1.099938 5 1 0 0.684040 0.309590 0.891387 6 1 0 0.684498 2.800271 0.892027 7 1 0 0.032819 4.000911 -1.151484 8 1 0 0.031976 -0.889766 -1.152747 9 6 0 -1.112829 0.777177 -2.065955 10 1 0 -0.941509 0.384518 -3.077280 11 1 0 -2.110212 0.416179 -1.779418 12 6 0 -1.112629 2.334838 -2.065480 13 1 0 -2.109871 2.695926 -1.778572 14 1 0 -0.941348 2.728056 -3.076593 15 6 0 3.581706 1.555409 -1.284005 16 1 0 3.880338 1.555164 -0.232004 17 1 0 4.470365 1.555497 -1.939955 18 8 0 2.783421 2.699577 -1.551505 19 8 0 2.783307 0.411509 -1.552067 20 6 0 1.719507 2.247473 -2.328551 21 1 0 1.391609 2.902203 -3.124320 22 6 0 1.719478 0.864073 -2.328932 23 1 0 1.391479 0.209714 -3.124959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411438 0.000000 3 C 2.401916 1.382774 0.000000 4 C 1.382765 2.401922 2.732790 0.000000 5 H 1.087078 2.167297 3.377782 2.145434 0.000000 6 H 2.167299 1.087077 2.145446 3.377785 2.490682 7 H 3.385367 2.134911 1.088927 3.814575 4.268871 8 H 2.134911 3.385374 3.814568 1.088927 2.458074 9 C 2.518488 2.922561 2.559465 1.514627 3.491883 10 H 3.387197 3.844577 3.324368 2.155767 4.289329 11 H 3.005140 3.499827 3.280768 2.129085 3.866834 12 C 2.922531 2.518470 1.514632 2.559466 4.009078 13 H 3.499662 3.005015 2.129086 3.280657 4.541940 14 H 3.844624 3.387224 2.155772 3.324463 4.922980 15 C 3.695105 3.694943 3.935955 3.936275 3.831562 16 H 3.742603 3.742411 4.301323 4.301662 3.609680 17 H 4.757251 4.757103 4.848290 4.848598 4.889279 18 O 3.555396 3.067637 2.931833 3.853639 4.010880 19 O 3.067762 3.555228 3.853372 2.932190 3.223007 20 C 3.157548 2.831431 2.300897 3.012617 3.898152 21 H 3.975496 3.464678 2.518025 3.701249 4.831998 22 C 2.831564 3.157501 3.012468 2.301220 3.427833 23 H 3.464697 3.975439 3.701165 2.518213 4.079397 6 7 8 9 10 6 H 0.000000 7 H 2.458080 0.000000 8 H 4.268871 4.890677 0.000000 9 C 4.009109 3.541359 2.218835 0.000000 10 H 4.922922 4.211449 2.505055 1.098321 0.000000 11 H 4.542127 4.223409 2.585958 1.098725 1.746801 12 C 3.491867 2.218838 3.541366 1.557661 2.203808 13 H 3.866715 2.585991 4.223311 2.181348 2.897295 14 H 4.289351 2.505036 4.211553 2.203797 2.343538 15 C 3.831267 4.311918 4.312388 4.822422 5.004628 16 H 3.609312 4.650863 4.651380 5.375905 5.719809 17 H 4.889006 5.127724 5.128187 5.638592 5.652706 18 O 3.222804 3.069087 4.540136 4.375048 4.643554 19 O 4.010583 4.539764 3.069624 3.946856 4.025079 20 C 3.427675 2.702767 3.751339 3.202008 3.333497 21 H 4.079391 2.635441 4.484945 3.450809 3.432840 22 C 3.898028 3.751127 2.703151 2.845816 2.805504 23 H 4.831872 4.484834 2.635664 2.777601 2.340014 11 12 13 14 15 11 H 0.000000 12 C 2.181342 0.000000 13 H 2.279747 1.098723 0.000000 14 H 2.897185 1.098320 1.746808 0.000000 15 C 5.825908 4.822343 5.825755 5.004647 0.000000 16 H 6.291142 5.375802 6.290932 5.719792 1.093566 17 H 6.680406 5.638525 6.680280 5.652742 1.104530 18 O 5.404951 3.946697 4.898559 4.024998 1.420540 19 O 4.898799 4.375055 5.404910 4.643665 1.420495 20 C 4.280413 2.845670 3.894577 2.805473 2.244507 21 H 4.500203 2.777455 3.756854 2.339934 3.161825 22 C 3.894753 3.202091 4.280479 3.333681 2.244484 23 H 3.756987 3.450972 4.500385 3.433144 3.161819 16 17 18 19 20 16 H 0.000000 17 H 1.806994 0.000000 18 O 2.062520 2.074993 0.000000 19 O 2.062520 2.074930 2.288068 0.000000 20 C 3.089335 2.863051 1.392879 2.259505 0.000000 21 H 4.046453 3.563016 2.109963 3.257662 1.081405 22 C 3.089341 2.862997 2.259522 1.392862 1.383400 23 H 4.046460 3.562991 3.257710 2.109951 2.212313 21 22 23 21 H 0.000000 22 C 2.212265 0.000000 23 H 2.692490 1.081401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813850 -0.705890 1.466685 2 6 0 -0.813665 0.705548 1.466821 3 6 0 -1.102699 1.366365 0.287057 4 6 0 -1.103072 -1.366425 0.286820 5 1 0 -0.370689 -1.245649 2.299756 6 1 0 -0.370348 1.245033 2.299985 7 1 0 -0.963723 2.445298 0.238571 8 1 0 -0.964335 -2.445379 0.238117 9 6 0 -2.082785 -0.778641 -0.707548 10 1 0 -1.882771 -1.171464 -1.713528 11 1 0 -3.087896 -1.139635 -0.449417 12 6 0 -2.082661 0.779019 -0.707332 13 1 0 -3.087670 1.140111 -0.448949 14 1 0 -1.882723 1.172075 -1.713235 15 6 0 2.587594 -0.000068 0.207400 16 1 0 2.856202 -0.000122 1.267464 17 1 0 3.494541 -0.000051 -0.423024 18 8 0 1.797190 1.144019 -0.082879 19 8 0 1.797183 -1.144049 -0.083054 20 6 0 0.755813 0.691736 -0.889777 21 1 0 0.450641 1.346318 -1.694656 22 6 0 0.755849 -0.691664 -0.889922 23 1 0 0.450637 -1.346172 -1.694840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534423 0.9990335 0.9274109 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537952698783 -1.333939359130 2.771632828648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537952698783 -1.333939359130 2.771632828648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537952698783 -1.333939359130 2.771632828648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537952698783 -1.333939359130 2.771632828648 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537604729834 1.333292108501 2.771889565504 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537604729834 1.333292108501 2.771889565504 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537604729834 1.333292108501 2.771889565504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537604729834 1.333292108501 2.771889565504 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083798490796 2.582055628816 0.542458678067 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083798490796 2.582055628816 0.542458678067 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083798490796 2.582055628816 0.542458678067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083798490796 2.582055628816 0.542458678067 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.084504061974 -2.582169779961 0.542010966648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.084504061974 -2.582169779961 0.542010966648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.084504061974 -2.582169779961 0.542010966648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.084504061974 -2.582169779961 0.542010966648 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700500449245 -2.353934578941 4.345909493166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700500449245 -2.353934578941 4.345909493166 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699856475170 2.352771312849 4.346340882261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699856475170 2.352771312849 4.346340882261 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.821171674799 4.620943347258 0.450833670756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.821171674799 4.620943347258 0.450833670756 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.822328930408 -4.621096699975 0.449975447803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.822328930408 -4.621096699975 0.449975447803 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935893554067 -1.471418984279 -1.337072284756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.935893554067 -1.471418984279 -1.337072284756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.935893554067 -1.471418984279 -1.337072284756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935893554067 -1.471418984279 -1.337072284756 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.557921989149 -2.213745547867 -3.238097993983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.557921989149 -2.213745547867 -3.238097993983 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.835277398377 -2.153598646400 -0.849274358100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.835277398377 -2.153598646400 -0.849274358100 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935658865707 1.472132893944 -1.336664245199 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.935658865707 1.472132893944 -1.336664245199 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.935658865707 1.472132893944 -1.336664245199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935658865707 1.472132893944 -1.336664245199 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.834850768693 2.154498121016 -0.848390775164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.834850768693 2.154498121016 -0.848390775164 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.557830657972 2.214899948925 -3.237544505597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.557830657972 2.214899948925 -3.237544505597 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889844192146 -0.000127638586 0.391928885761 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889844192146 -0.000127638586 0.391928885761 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889844192146 -0.000127638586 0.391928885761 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889844192146 -0.000127638586 0.391928885761 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.397439231731 -0.000230594355 2.395160304640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.397439231731 -0.000230594355 2.395160304640 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 6.603724964520 -0.000097284088 -0.799400280387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 6.603724964520 -0.000097284088 -0.799400280387 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.396197843559 2.161882580446 -0.156618461548 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 3.396197843559 2.161882580446 -0.156618461548 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 3.396197843559 2.161882580446 -0.156618461548 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.396197843559 2.161882580446 -0.156618461548 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396183561125 -2.161939649516 -0.156948818683 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396183561125 -2.161939649516 -0.156948818683 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396183561125 -2.161939649516 -0.156948818683 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396183561125 -2.161939649516 -0.156948818683 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.428278965468 1.307191995182 -1.681434421870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.428278965468 1.307191995182 -1.681434421870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.428278965468 1.307191995182 -1.681434421870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.428278965468 1.307191995182 -1.681434421870 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.851587900708 2.544171605972 -3.202435729479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.851587900708 2.544171605972 -3.202435729479 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 1.428348270060 -1.307054804324 -1.681709116679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 1.428348270060 -1.307054804324 -1.681709116679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 1.428348270060 -1.307054804324 -1.681709116679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 1.428348270060 -1.307054804324 -1.681709116679 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.851580850300 -2.543896792807 -3.202783050806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.851580850300 -2.543896792807 -3.202783050806 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1438860115 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-13 9.78D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.44D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56391 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67981 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00086 0.00045 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 -0.00041 8 3PY -0.00026 0.00013 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 18 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 19 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00075 -0.00061 0.00056 0.00021 0.00042 22 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 23 3PY -0.00022 0.00018 0.00012 -0.00018 -0.00110 24 3PZ -0.00022 0.00025 -0.00013 -0.00010 0.00054 25 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 28 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 30 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00042 0.00095 -0.00054 0.00143 0.00418 37 3PX -0.00005 -0.00014 -0.00018 0.00077 0.00117 38 3PY 0.00020 -0.00038 0.00038 -0.00028 -0.00133 39 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 47 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 48 2PX 0.00005 0.00002 0.00004 -0.00006 0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 51 3S 0.00104 -0.00001 -0.00054 0.00143 -0.00418 52 3PX -0.00011 -0.00010 -0.00018 0.00077 -0.00116 53 3PY 0.00042 -0.00003 -0.00038 0.00028 -0.00133 54 3PZ -0.00028 -0.00015 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 59 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 60 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 70 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 71 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 74 3S -0.00096 0.00005 0.00003 0.00021 0.00052 75 3PX -0.00047 0.00007 0.00022 0.00031 -0.00031 76 3PY -0.00009 0.00014 0.00017 -0.00004 0.00019 77 3PZ -0.00017 -0.00003 0.00006 -0.00029 0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 79 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 80 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 82 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 84 10 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 85 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 87 2S -0.00009 0.00004 0.00011 0.00031 -0.00036 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 89 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 90 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 91 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 92 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 93 3S 0.00043 -0.00086 0.00003 0.00021 -0.00052 94 3PX 0.00025 -0.00040 0.00022 0.00031 0.00031 95 3PY -0.00017 0.00003 -0.00017 0.00004 0.00019 96 3PZ 0.00004 -0.00017 0.00006 -0.00029 -0.00052 97 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 98 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 99 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 101 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 102 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 104 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 106 2S 0.00002 -0.00002 0.00007 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0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58576 94 3PX 0.31161 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67629 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44898 113 3PX 0.18877 114 3PY 0.10122 115 3PZ 0.28848 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 H 1S 0.54104 123 2S 0.30637 124 17 H 1S 0.54065 125 2S 0.33335 126 18 O 1S 1.99235 127 2S 0.89849 128 2PX 0.90459 129 2PY 0.96624 130 2PZ 1.04404 131 3S 1.01132 132 3PX 0.48631 133 3PY 0.56110 134 3PZ 0.60069 135 4XX 0.00299 136 4YY -0.00142 137 4ZZ -0.00756 138 4XY 0.00877 139 4XZ 0.00462 140 4YZ 0.00583 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96626 145 2PZ 1.04402 146 3S 1.01130 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 C 1S 1.99220 157 2S 0.70367 158 2PX 0.60645 159 2PY 0.75458 160 2PZ 0.64390 161 3S 0.48908 162 3PX 0.27374 163 3PY 0.17608 164 3PZ 0.24779 165 4XX -0.00674 166 4YY 0.00492 167 4ZZ -0.00147 168 4XY 0.01211 169 4XZ 0.01183 170 4YZ 0.01347 171 21 H 1S 0.52886 172 2S 0.31107 173 22 C 1S 1.99220 174 2S 0.70368 175 2PX 0.60645 176 2PY 0.75457 177 2PZ 0.64391 178 3S 0.48906 179 3PX 0.27376 180 3PY 0.17607 181 3PZ 0.24778 182 4XX -0.00674 183 4YY 0.00492 184 4ZZ -0.00147 185 4XY 0.01211 186 4XZ 0.01183 187 4YZ 0.01347 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863697 0.513834 -0.040450 0.567582 0.366953 -0.050068 2 C 0.513834 4.863760 0.567552 -0.040453 -0.050070 0.366955 3 C -0.040450 0.567552 4.996771 -0.023077 0.005863 -0.049075 4 C 0.567582 -0.040453 -0.023077 4.996718 -0.049076 0.005863 5 H 0.366953 -0.050070 0.005863 -0.049076 0.612032 -0.007056 6 H -0.050068 0.366955 -0.049075 0.005863 -0.007056 0.612027 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038390 0.007058 0.000197 0.361728 -0.007911 -0.000146 9 C -0.024797 -0.030119 -0.035088 0.371247 0.005622 -0.000116 10 H 0.003489 0.000899 0.001628 -0.037708 -0.000185 0.000016 11 H -0.005805 0.001827 0.002206 -0.034292 -0.000064 -0.000002 12 C -0.030116 -0.024795 0.371231 -0.035092 -0.000116 0.005622 13 H 0.001828 -0.005807 -0.034288 0.002204 -0.000002 -0.000064 14 H 0.000899 0.003490 -0.037709 0.001630 0.000016 -0.000185 15 C 0.002093 0.002094 0.001062 0.001061 0.000109 0.000109 16 H -0.000026 -0.000026 0.000223 0.000222 0.000087 0.000087 17 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 18 O 0.002493 0.001625 -0.020448 -0.000062 -0.000013 0.000455 19 O 0.001625 0.002496 -0.000063 -0.020432 0.000454 -0.000013 20 C -0.027131 -0.014287 0.108682 -0.005093 0.000247 0.000046 21 H 0.001155 -0.000241 -0.025394 0.001566 0.000012 -0.000105 22 C -0.014267 -0.027142 -0.005099 0.108655 0.000047 0.000247 23 H -0.000242 0.001156 0.001566 -0.025379 -0.000105 0.000012 7 8 9 10 11 12 1 C 0.007059 -0.038390 -0.024797 0.003489 -0.005805 -0.030116 2 C -0.038390 0.007058 -0.030119 0.000899 0.001827 -0.024795 3 C 0.361728 0.000197 -0.035088 0.001628 0.002206 0.371231 4 C 0.000197 0.361728 0.371247 -0.037708 -0.034292 -0.035092 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610151 -0.000003 0.005215 -0.000165 -0.000109 -0.053190 8 H -0.000003 0.610156 -0.053193 -0.001211 -0.000542 0.005215 9 C 0.005215 -0.053193 5.075071 0.356909 0.368645 0.329146 10 H -0.000165 -0.001211 0.356909 0.625246 -0.043451 -0.028743 11 H -0.000109 -0.000542 0.368645 -0.043451 0.601472 -0.035155 12 C -0.053190 0.005215 0.329146 -0.028743 -0.035155 5.075094 13 H -0.000542 -0.000109 -0.035153 0.004711 -0.010679 0.368642 14 H -0.001212 -0.000165 -0.028745 -0.011487 0.004711 0.356911 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 17 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 18 O 0.000695 -0.000014 0.000172 -0.000004 -0.000001 0.000367 19 O -0.000014 0.000694 0.000366 0.000142 -0.000024 0.000172 20 C -0.008929 0.000944 -0.008675 0.000464 0.000388 -0.016340 21 H 0.000006 -0.000045 0.000177 -0.000511 0.000014 -0.002066 22 C 0.000945 -0.008921 -0.016319 -0.005288 0.002106 -0.008677 23 H -0.000045 0.000007 -0.002066 0.007912 -0.000275 0.000178 13 14 15 16 17 18 1 C 0.001828 0.000899 0.002093 -0.000026 0.000173 0.002493 2 C -0.005807 0.003490 0.002094 -0.000026 0.000173 0.001625 3 C -0.034288 -0.037709 0.001062 0.000223 -0.000104 -0.020448 4 C 0.002204 0.001630 0.001061 0.000222 -0.000104 -0.000062 5 H -0.000002 0.000016 0.000109 0.000087 0.000002 -0.000013 6 H -0.000064 -0.000185 0.000109 0.000087 0.000002 0.000455 7 H -0.000542 -0.001212 -0.000074 0.000003 0.000000 0.000695 8 H -0.000109 -0.000165 -0.000074 0.000003 0.000000 -0.000014 9 C -0.035153 -0.028745 0.000003 -0.000003 0.000003 0.000172 10 H 0.004711 -0.011487 -0.000011 -0.000001 0.000001 -0.000004 11 H -0.010679 0.004711 0.000000 0.000000 0.000000 -0.000001 12 C 0.368642 0.356911 0.000003 -0.000003 0.000003 0.000367 13 H 0.601467 -0.043448 0.000000 0.000000 0.000000 -0.000024 14 H -0.043448 0.625243 -0.000011 -0.000001 0.000001 0.000142 15 C 0.000000 -0.000011 4.653413 0.370050 0.344919 0.265667 16 H 0.000000 -0.000001 0.370050 0.603038 -0.067637 -0.034074 17 H 0.000000 0.000001 0.344919 -0.067637 0.685976 -0.050477 18 O -0.000024 0.000142 0.265667 -0.034074 -0.050477 8.198910 19 O -0.000001 -0.000004 0.265679 -0.034072 -0.050484 -0.046024 20 C 0.002107 -0.005288 -0.062516 0.005086 0.005053 0.232639 21 H -0.000275 0.007914 0.005511 -0.000316 0.000722 -0.034866 22 C 0.000388 0.000463 -0.062518 0.005088 0.005053 -0.040899 23 H 0.000014 -0.000510 0.005511 -0.000316 0.000722 0.002095 19 20 21 22 23 1 C 0.001625 -0.027131 0.001155 -0.014267 -0.000242 2 C 0.002496 -0.014287 -0.000241 -0.027142 0.001156 3 C -0.000063 0.108682 -0.025394 -0.005099 0.001566 4 C -0.020432 -0.005093 0.001566 0.108655 -0.025379 5 H 0.000454 0.000247 0.000012 0.000047 -0.000105 6 H -0.000013 0.000046 -0.000105 0.000247 0.000012 7 H -0.000014 -0.008929 0.000006 0.000945 -0.000045 8 H 0.000694 0.000944 -0.000045 -0.008921 0.000007 9 C 0.000366 -0.008675 0.000177 -0.016319 -0.002066 10 H 0.000142 0.000464 -0.000511 -0.005288 0.007912 11 H -0.000024 0.000388 0.000014 0.002106 -0.000275 12 C 0.000172 -0.016340 -0.002066 -0.008677 0.000178 13 H -0.000001 0.002107 -0.000275 0.000388 0.000014 14 H -0.000004 -0.005288 0.007914 0.000463 -0.000510 15 C 0.265679 -0.062516 0.005511 -0.062518 0.005511 16 H -0.034072 0.005086 -0.000316 0.005088 -0.000316 17 H -0.050484 0.005053 0.000722 0.005053 0.000722 18 O -0.046024 0.232639 -0.034866 -0.040899 0.002095 19 O 8.198841 -0.040901 0.002095 0.232657 -0.034867 20 C -0.040901 4.925869 0.363407 0.511384 -0.045553 21 H 0.002095 0.363407 0.566967 -0.045552 -0.000241 22 C 0.232657 0.511384 -0.045552 4.925822 0.363412 23 H -0.034867 -0.045553 -0.000241 0.363412 0.566946 Mulliken charges: 1 1 C -0.101585 2 C -0.101588 3 C -0.147914 4 C -0.147906 5 H 0.123301 6 H 0.123302 7 H 0.124731 8 H 0.124722 9 C -0.278303 10 H 0.127347 11 H 0.149028 12 C -0.278290 13 H 0.149029 14 H 0.127345 15 C 0.207917 16 H 0.152585 17 H 0.126004 18 O -0.478351 19 O -0.478322 20 C 0.078395 21 H 0.160065 22 C 0.078416 23 H 0.160069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021716 2 C 0.021714 3 C -0.023183 4 C -0.023184 9 C -0.001927 12 C -0.001916 15 C 0.486506 18 O -0.478351 19 O -0.478322 20 C 0.238461 22 C 0.238485 APT charges: 1 1 C -0.068002 2 C -0.068097 3 C 0.096380 4 C 0.096343 5 H 0.007987 6 H 0.007991 7 H -0.023337 8 H -0.023350 9 C 0.094281 10 H -0.045910 11 H -0.051912 12 C 0.094286 13 H -0.051913 14 H -0.045912 15 C 0.812958 16 H -0.052724 17 H -0.128404 18 O -0.647109 19 O -0.647164 20 C 0.311504 21 H 0.010279 22 C 0.311550 23 H 0.010273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060014 2 C -0.060106 3 C 0.073043 4 C 0.072993 9 C -0.003540 12 C -0.003538 15 C 0.631830 18 O -0.647109 19 O -0.647164 20 C 0.321783 22 C 0.321823 Electronic spatial extent (au): = 1485.1857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0843 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3028 ZZ= -62.1438 XY= -0.0004 XZ= 2.8234 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= -0.0004 XZ= 2.8234 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7733 YYY= -0.0003 ZZZ= -0.9007 XYY= -4.0794 XXY= -0.0014 XXZ= 0.4490 XZZ= 11.0201 YZZ= -0.0015 YYZ= -2.8064 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9218 YYYY= -453.5168 ZZZZ= -374.8150 XXXY= -0.0062 XXXZ= 18.8647 YYYX= 0.0023 YYYZ= -0.0002 ZZZX= 10.3957 ZZZY= 0.0002 XXYY= -281.2273 XXZZ= -255.2301 YYZZ= -134.4999 XXYZ= 0.0004 YYXZ= 1.1855 ZZXY= 0.0001 N-N= 6.491438860115D+02 E-N=-2.463395570338D+03 KE= 4.958692673565D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026266 2 O -19.168138 29.026353 3 O -10.286018 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185616 15.887770 8 O -10.185000 15.891301 9 O -10.184984 15.885115 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102110 2.290456 13 O -1.006400 2.783781 14 O -0.830584 1.393774 15 O -0.761095 1.732924 16 O -0.735994 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871419 19 O -0.607845 1.695598 20 O -0.606734 1.506271 21 O -0.585296 1.405904 22 O -0.528807 1.344205 23 O -0.500671 1.235705 24 O -0.494694 0.988502 25 O -0.470844 1.372464 26 O -0.453092 1.129626 27 O -0.451444 1.558082 28 O -0.439885 1.455846 29 O -0.408475 1.373778 30 O -0.397520 1.222886 31 O -0.388482 1.335030 32 O -0.379525 1.738318 33 O -0.362686 1.577743 34 O -0.351211 2.029632 35 O -0.345824 1.372091 36 O -0.328485 2.079989 37 O -0.322521 1.475117 38 O -0.317249 1.376132 39 O -0.274648 1.485755 40 O -0.196484 1.364429 41 O -0.190523 1.731212 42 V -0.004622 1.485914 43 V 0.015429 1.609507 44 V 0.081002 0.915254 45 V 0.109307 1.687689 46 V 0.112674 1.183806 47 V 0.119659 0.934104 48 V 0.130575 1.027772 49 V 0.133830 1.168427 50 V 0.145673 1.769733 51 V 0.154504 1.476370 52 V 0.169648 1.340573 53 V 0.171646 1.166254 54 V 0.175194 1.480393 55 V 0.180017 1.673779 56 V 0.197234 1.280040 57 V 0.202999 1.210231 58 V 0.212518 2.247470 59 V 0.242896 1.377357 60 V 0.243184 1.426394 61 V 0.247892 1.298399 62 V 0.305768 1.659873 63 V 0.317431 1.461580 64 V 0.328662 1.784575 65 V 0.375847 2.420432 66 V 0.435524 1.974851 67 V 0.470782 1.836089 68 V 0.482679 1.849476 69 V 0.487323 1.723638 70 V 0.505739 1.943795 71 V 0.530411 2.088212 72 V 0.534109 2.109569 73 V 0.546825 2.682785 74 V 0.570172 2.010547 75 V 0.573646 2.105231 76 V 0.582493 1.893041 77 V 0.582917 2.332986 78 V 0.605968 2.037513 79 V 0.626453 1.941507 80 V 0.646685 2.544733 81 V 0.651716 2.585718 82 V 0.680281 2.396434 83 V 0.691768 2.207360 84 V 0.725480 2.419994 85 V 0.738151 2.502920 86 V 0.747069 2.102196 87 V 0.763054 2.595475 88 V 0.804860 2.689980 89 V 0.813006 2.493165 90 V 0.824744 2.636398 91 V 0.835674 2.550310 92 V 0.847825 2.543991 93 V 0.849115 2.717497 94 V 0.859134 2.467488 95 V 0.866605 2.758915 96 V 0.882317 2.477232 97 V 0.888053 2.763376 98 V 0.891083 2.716589 99 V 0.897256 2.420998 100 V 0.904022 2.640301 101 V 0.919493 2.645931 102 V 0.950563 2.581727 103 V 0.962271 2.723160 104 V 0.973373 2.502469 105 V 0.985599 2.702336 106 V 1.011336 2.626536 107 V 1.053429 2.444077 108 V 1.076143 2.863356 109 V 1.120396 2.670392 110 V 1.129686 2.448622 111 V 1.140314 2.491350 112 V 1.148123 2.912380 113 V 1.199601 2.731450 114 V 1.202989 2.410085 115 V 1.251525 2.443009 116 V 1.289952 2.615105 117 V 1.314301 3.087826 118 V 1.329332 2.513737 119 V 1.399907 2.550933 120 V 1.415033 2.593762 121 V 1.441389 2.613855 122 V 1.462965 2.614738 123 V 1.486720 2.665763 124 V 1.533130 2.751252 125 V 1.563911 2.815426 126 V 1.584150 2.784709 127 V 1.628985 2.826449 128 V 1.644045 2.794696 129 V 1.679808 2.874991 130 V 1.732447 2.883956 131 V 1.746847 2.873357 132 V 1.759792 3.108725 133 V 1.792179 3.008130 134 V 1.857993 3.081150 135 V 1.870874 3.167655 136 V 1.893837 3.375158 137 V 1.898626 3.265944 138 V 1.944163 3.272813 139 V 1.961289 3.454035 140 V 1.963137 3.440112 141 V 1.988869 3.731157 142 V 2.013191 3.677473 143 V 2.015465 3.676503 144 V 2.023228 3.500484 145 V 2.059290 3.569037 146 V 2.077820 3.498442 147 V 2.098783 3.469636 148 V 2.113553 3.535494 149 V 2.181185 3.674548 150 V 2.183674 3.631454 151 V 2.237857 3.551335 152 V 2.261896 3.625815 153 V 2.278274 3.581088 154 V 2.279633 3.533984 155 V 2.316284 3.724507 156 V 2.318616 3.591500 157 V 2.372400 3.754118 158 V 2.414594 3.847208 159 V 2.448610 3.809431 160 V 2.459891 3.794897 161 V 2.464055 3.874354 162 V 2.482319 3.840129 163 V 2.510886 4.035237 164 V 2.550379 3.953479 165 V 2.590762 4.382778 166 V 2.633650 4.414827 167 V 2.648749 4.252935 168 V 2.674128 4.230534 169 V 2.691907 4.389540 170 V 2.701523 4.314774 171 V 2.754779 4.306912 172 V 2.767552 4.287506 173 V 2.803454 4.638573 174 V 2.888696 4.501862 175 V 2.896773 4.660126 176 V 2.943394 4.756899 177 V 3.132754 4.935507 178 V 3.137582 4.878378 179 V 4.011835 10.923762 180 V 4.124332 10.774158 181 V 4.127727 10.127341 182 V 4.223107 10.317866 183 V 4.288376 10.231865 184 V 4.360763 10.435635 185 V 4.379901 10.329701 186 V 4.448621 10.394597 187 V 4.509000 10.502714 188 V 4.603251 10.567461 189 V 4.870950 11.529642 Total kinetic energy from orbitals= 4.958692673565D+02 Exact polarizability: 113.357 0.001 96.187 -1.771 0.000 95.221 Approx polarizability: 162.476 0.004 176.000 -16.891 0.006 166.124 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 --- -520.8995 -6.4213 -4.6557 -4.5408 -0.0003 -0.0002 Low frequencies --- 0.0008 65.8902 111.2333 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1835097 6.7638688 5.4454374 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 -- -520.8995 65.8795 111.2326 Red. masses -- 7.0570 3.4202 2.2879 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5109 0.3413 1.2846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 17 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 18 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 19 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 20 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 21 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 22 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 23 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8472 162.6166 167.6895 Red. masses -- 4.4024 2.6035 4.6545 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0368 1.0872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 17 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 18 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 19 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 20 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 21 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 22 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 23 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 7 8 9 A A A Frequencies -- 232.5540 264.5674 391.1502 Red. masses -- 4.1720 4.1077 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7801 3.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 17 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 18 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 19 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 20 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 21 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 22 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 23 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 10 11 12 A A A Frequencies -- 527.5325 549.2845 582.5830 Red. masses -- 3.2821 5.4810 3.8362 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0246 0.0083 1.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 -0.01 0.09 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 17 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 18 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 19 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 20 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 21 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 22 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 23 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 13 14 15 A A A Frequencies -- 597.3780 700.9893 744.6147 Red. masses -- 5.4914 1.1696 6.5781 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4049 19.8483 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 5 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 6 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 10 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 13 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 17 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 18 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 19 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 20 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 21 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 22 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 23 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 16 17 18 A A A Frequencies -- 781.1940 817.5813 818.3753 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4347 0.9367 26.6197 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 6 0.04 0.00 -0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 3 6 0.01 -0.04 -0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 0.01 0.04 -0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 5 1 -0.27 -0.08 0.09 0.28 0.01 -0.07 0.13 0.05 0.00 6 1 -0.27 0.08 0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 7 1 -0.12 -0.02 0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 8 1 -0.12 0.02 0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 9 6 0.02 0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 10 1 -0.19 -0.10 -0.02 0.10 -0.02 0.04 0.06 0.02 0.00 11 1 0.05 0.10 0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 12 6 0.02 -0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 0.01 13 1 0.05 -0.10 0.20 0.10 -0.01 0.15 0.07 0.02 0.11 14 1 -0.19 0.10 -0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 18 8 0.00 -0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 19 8 0.00 0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 20 6 0.01 -0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 21 1 -0.38 0.18 0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 22 6 0.01 0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 23 1 -0.38 -0.18 0.34 -0.01 0.02 0.04 0.40 0.20 -0.48 19 20 21 A A A Frequencies -- 837.5977 849.3906 866.8110 Red. masses -- 1.9908 1.6201 3.8474 Frc consts -- 0.8229 0.6887 1.7032 IR Inten -- 0.6362 1.7944 11.9646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 -0.04 -0.01 0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 0.04 -0.01 -0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 -0.01 0.03 0.00 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 0.01 0.03 0.00 5 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 0.14 0.01 -0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 -0.14 0.01 0.05 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 -0.21 0.06 0.11 8 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 0.21 0.06 -0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 -0.01 0.00 0.01 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 0.02 0.00 0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 -0.02 -0.01 -0.04 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 0.01 0.00 -0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 0.02 -0.01 0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 17 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.13 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.13 -0.11 20 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.20 0.09 21 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 0.31 -0.38 -0.16 22 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.20 -0.09 23 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 -0.31 -0.38 0.16 22 23 24 A A A Frequencies -- 925.8631 961.4587 961.7328 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6573 0.1784 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 2 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.32 0.10 0.14 -0.53 0.12 0.32 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.10 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.12 9 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.08 -0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 20 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 21 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.01 -0.01 22 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 23 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 25 26 27 A A A Frequencies -- 972.1273 1008.1341 1016.8911 Red. masses -- 3.5434 1.7772 5.8222 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0312 6.3558 2.3011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 6 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 9 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 10 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 13 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 17 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 18 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 19 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 20 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 21 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 22 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 23 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 28 29 30 A A A Frequencies -- 1024.9477 1051.8540 1072.3332 Red. masses -- 2.8538 2.0157 1.8905 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6115 5.3942 82.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 2 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 8 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 10 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 11 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 15 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.14 0.00 -0.01 16 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 17 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 18 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 19 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 20 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 21 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 22 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 23 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 31 32 33 A A A Frequencies -- 1080.1867 1111.3736 1163.9738 Red. masses -- 3.0190 1.7462 1.5058 Frc consts -- 2.0754 1.2708 1.2020 IR Inten -- 1.4123 4.7891 9.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 7 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 9 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 11 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 17 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 18 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 19 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 20 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 21 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 22 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 23 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6566 1191.3281 1198.8344 Red. masses -- 1.1795 1.1627 1.9765 Frc consts -- 0.9802 0.9723 1.6736 IR Inten -- 65.4411 0.0072 235.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 5 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 6 1 0.06 -0.37 0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 7 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 8 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 9 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 11 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 12 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 17 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 18 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 19 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 20 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 21 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.37 0.35 0.20 22 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 23 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 37 38 39 A A A Frequencies -- 1212.5991 1233.9278 1290.5959 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3216 4.8152 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 18 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 21 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 22 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 23 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 40 41 42 A A A Frequencies -- 1305.0056 1324.0217 1370.2924 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5258 9.8537 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 1 0.00 0.00 -0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.00 0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 6 0.00 0.00 0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 0.07 -0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 0.02 -0.07 0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 -0.02 -0.06 -0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 0.00 0.07 0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 21 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 0.01 0.00 0.00 22 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 23 1 0.36 -0.46 0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1422 1459.6238 1461.2475 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4388 58.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 5 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 6 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 8 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 14 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 16 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 17 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 18 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 19 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 20 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 21 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 22 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 23 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 46 47 48 A A A Frequencies -- 1483.5645 1518.1590 1539.0041 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6912 0.8050 9.8823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 5 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 17 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 21 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 22 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 23 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 49 50 51 A A A Frequencies -- 1568.9685 1573.4491 1613.1523 Red. masses -- 2.6886 1.2357 3.8026 Frc consts -- 3.8995 1.8025 5.8302 IR Inten -- 18.6445 1.1815 1.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 5 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 17 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 21 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 22 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 23 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 52 53 54 A A A Frequencies -- 2966.6907 3016.5017 3032.3292 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6956 36.2146 76.5008 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 -0.01 0.01 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4190 3058.2851 3111.5343 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7195 54.7721 40.9640 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 3160.3569 3163.3343 3182.8088 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0042 2.4061 29.6840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 7 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 8 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 -0.01 0.01 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6405 3240.2303 3259.6129 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2832 0.3589 8.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.02 0.04 -0.04 0.02 -0.04 0.04 21 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 22 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 23 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.877431806.487091945.99964 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00001 Z -0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99903 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.9 (Joules/Mol) 121.38788 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.04 189.70 233.97 241.27 (Kelvin) 334.59 380.65 562.78 759.00 790.30 838.21 859.49 1008.57 1071.33 1123.96 1176.32 1177.46 1205.11 1222.08 1247.15 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.15 1599.02 1674.70 1708.77 1714.05 1724.85 1744.66 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.07 2102.41 2134.52 2184.29 2214.28 2257.39 2263.84 2320.96 4268.40 4340.07 4362.84 4364.41 4400.18 4476.80 4547.04 4551.33 4579.35 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132901D-72 -72.876472 -167.804277 Total V=0 0.126287D+17 16.101360 37.074751 Vib (Bot) 0.279452D-86 -86.553693 -199.297244 Vib (Bot) 1 0.313230D+01 0.495864 1.141769 Vib (Bot) 2 0.184081D+01 0.265008 0.610205 Vib (Bot) 3 0.154550D+01 0.189070 0.435350 Vib (Bot) 4 0.124220D+01 0.094190 0.216881 Vib (Bot) 5 0.120268D+01 0.080150 0.184553 Vib (Bot) 6 0.845986D+00 -0.072637 -0.167253 Vib (Bot) 7 0.732488D+00 -0.135200 -0.311309 Vib (Bot) 8 0.458605D+00 -0.338562 -0.779567 Vib (Bot) 9 0.303860D+00 -0.517326 -1.191187 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343672 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265545D+03 2.424138 5.581785 Vib (V=0) 1 0.367196D+01 0.564898 1.300726 Vib (V=0) 2 0.240750D+01 0.381567 0.878591 Vib (V=0) 3 0.212437D+01 0.327230 0.753476 Vib (V=0) 4 0.183905D+01 0.264593 0.609248 Vib (V=0) 5 0.180248D+01 0.255869 0.589161 Vib (V=0) 6 0.148270D+01 0.171052 0.393862 Vib (V=0) 7 0.138687D+01 0.142036 0.327049 Vib (V=0) 8 0.117847D+01 0.071318 0.164215 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645123D+06 5.809642 13.377196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000893 -0.000000234 -0.000001899 2 6 -0.000000306 0.000000470 -0.000000502 3 6 -0.000002468 0.000000411 0.000001584 4 6 0.000000370 0.000000020 0.000001587 5 1 -0.000000905 0.000000074 -0.000000271 6 1 -0.000001169 -0.000000194 -0.000000142 7 1 -0.000000916 0.000000172 0.000000425 8 1 -0.000000192 -0.000000095 0.000000277 9 6 0.000000640 -0.000000412 -0.000001048 10 1 0.000001268 0.000000290 -0.000001004 11 1 0.000000425 -0.000000467 -0.000001842 12 6 0.000000867 0.000000200 -0.000001571 13 1 0.000000290 0.000000095 -0.000001541 14 1 0.000000799 0.000000097 -0.000001010 15 6 -0.000003898 0.000017228 0.000000332 16 1 -0.000001599 -0.000002474 0.000002343 17 1 0.000000887 0.000003722 0.000003143 18 8 0.000004472 -0.000010331 -0.000001555 19 8 -0.000010432 -0.000012989 0.000002032 20 6 0.000005187 -0.000000396 -0.000001590 21 1 0.000001140 0.000000321 0.000000220 22 6 0.000004491 0.000003190 0.000002019 23 1 0.000000155 0.000001300 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017228 RMS 0.000003539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011226 RMS 0.000001725 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D81 D69 1 0.56949 0.56940 -0.17307 0.17307 -0.15256 D73 D12 D6 D17 D37 1 0.15253 -0.12041 0.12039 0.11464 -0.11462 Angle between quadratic step and forces= 76.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015674 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34806 0.00000 0.00000 0.00026 0.00026 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34868 0.00000 0.00000 -0.00035 -0.00035 4.34832 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R20 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R21 2.63216 0.00000 0.00000 -0.00004 -0.00004 2.63212 R22 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R23 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R24 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 A1 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A9 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.73620 0.00000 0.00000 0.00006 0.00006 1.73626 A12 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A13 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A14 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A15 1.69844 0.00000 0.00000 0.00006 0.00006 1.69849 A16 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A18 1.64387 0.00000 0.00000 0.00006 0.00006 1.64394 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88597 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A33 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A34 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A35 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A36 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A37 1.84716 0.00000 0.00000 0.00006 0.00006 1.84721 A38 1.84719 -0.00001 0.00000 0.00003 0.00003 1.84721 A39 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A40 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A41 1.86845 0.00000 0.00000 -0.00007 -0.00007 1.86838 A42 2.03265 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A44 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A45 1.78490 0.00000 0.00000 -0.00007 -0.00007 1.78483 A46 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A47 1.54595 0.00000 0.00000 0.00010 0.00010 1.54605 A48 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A49 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A50 2.22095 0.00000 0.00000 -0.00007 -0.00007 2.22089 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D3 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D6 -0.58090 0.00000 0.00000 -0.00006 -0.00006 -0.58096 D7 1.15230 0.00000 0.00000 0.00005 0.00005 1.15234 D8 0.09515 0.00000 0.00000 0.00005 0.00005 0.09520 D9 2.81023 0.00000 0.00000 -0.00004 -0.00004 2.81018 D10 -1.73976 0.00000 0.00000 0.00006 0.00006 -1.73970 D11 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D12 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D13 -1.15238 0.00000 0.00000 0.00004 0.00004 -1.15234 D14 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D15 -2.81016 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D16 1.73963 0.00000 0.00000 0.00006 0.00006 1.73970 D17 -0.55060 0.00000 0.00000 0.00012 0.00012 -0.55048 D18 1.55796 0.00000 0.00000 0.00012 0.00012 1.55809 D19 -2.72554 0.00000 0.00000 0.00012 0.00012 -2.72543 D20 3.00528 0.00000 0.00000 0.00006 0.00006 3.00534 D21 -1.16935 0.00000 0.00000 0.00006 0.00006 -1.16928 D22 0.83033 0.00000 0.00000 0.00006 0.00006 0.83039 D23 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D24 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D25 -0.96154 0.00000 0.00000 0.00001 0.00001 -0.96153 D26 -1.00154 0.00000 0.00000 0.00009 0.00009 -1.00145 D27 -3.03996 0.00000 0.00000 0.00009 0.00009 -3.03987 D28 0.99643 0.00000 0.00000 0.00008 0.00008 0.99651 D29 1.11261 0.00000 0.00000 0.00008 0.00008 1.11270 D30 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D31 3.11058 0.00000 0.00000 0.00007 0.00007 3.11066 D32 -3.12510 0.00000 0.00000 0.00009 0.00009 -3.12502 D33 1.11966 0.00000 0.00000 0.00009 0.00009 1.11975 D34 -1.12714 0.00000 0.00000 0.00008 0.00008 -1.12706 D35 2.72531 0.00000 0.00000 0.00011 0.00011 2.72542 D36 -1.55821 0.00000 0.00000 0.00012 0.00012 -1.55809 D37 0.55035 0.00000 0.00000 0.00013 0.00013 0.55048 D38 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D39 1.16925 0.00000 0.00000 0.00003 0.00003 1.16928 D40 -3.00537 0.00000 0.00000 0.00003 0.00003 -3.00534 D41 0.96151 0.00000 0.00000 0.00001 0.00001 0.96153 D42 2.96118 0.00000 0.00000 0.00002 0.00002 2.96120 D43 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21342 D44 1.00136 0.00000 0.00000 0.00008 0.00008 1.00145 D45 -0.99658 0.00000 0.00000 0.00007 0.00007 -0.99651 D46 3.03978 0.00000 0.00000 0.00009 0.00009 3.03987 D47 -1.11279 0.00000 0.00000 0.00009 0.00009 -1.11270 D48 -3.11073 0.00000 0.00000 0.00008 0.00008 -3.11066 D49 0.92562 0.00000 0.00000 0.00010 0.00010 0.92572 D50 3.12493 0.00000 0.00000 0.00009 0.00009 3.12502 D51 1.12699 0.00000 0.00000 0.00007 0.00007 1.12706 D52 -1.11984 0.00000 0.00000 0.00009 0.00009 -1.11975 D53 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D54 -2.09716 0.00000 0.00000 -0.00016 -0.00016 -2.09732 D55 2.16747 0.00000 0.00000 -0.00015 -0.00015 2.16732 D56 -2.16718 0.00000 0.00000 -0.00014 -0.00014 -2.16732 D57 2.01869 0.00000 0.00000 -0.00014 -0.00014 2.01855 D58 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D59 2.09746 0.00000 0.00000 -0.00015 -0.00015 2.09732 D60 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D61 -2.01840 0.00000 0.00000 -0.00015 -0.00015 -2.01855 D62 -2.37639 0.00000 0.00000 0.00035 0.00035 -2.37604 D63 1.78288 0.00000 0.00000 0.00037 0.00037 1.78325 D64 -0.30177 0.00000 0.00000 0.00033 0.00033 -0.30144 D65 2.37640 0.00000 0.00000 -0.00036 -0.00036 2.37604 D66 -1.78285 0.00000 0.00000 -0.00039 -0.00039 -1.78325 D67 0.30182 0.00000 0.00000 -0.00038 -0.00038 0.30144 D68 2.16088 0.00000 0.00000 -0.00023 -0.00023 2.16065 D69 -2.47151 0.00000 0.00000 -0.00023 -0.00023 -2.47174 D70 0.18733 0.00000 0.00000 -0.00016 -0.00016 0.18717 D71 -2.16088 0.00000 0.00000 0.00022 0.00022 -2.16065 D72 -0.18745 0.00000 0.00000 0.00028 0.00028 -0.18717 D73 2.47159 0.00000 0.00000 0.00015 0.00015 2.47174 D74 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D75 -1.91789 0.00000 0.00000 -0.00005 -0.00005 -1.91794 D76 1.77278 0.00000 0.00000 0.00008 0.00008 1.77285 D77 1.91805 0.00000 0.00000 -0.00011 -0.00011 1.91794 D78 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D79 -2.59245 0.00000 0.00000 0.00006 0.00006 -2.59239 D80 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D81 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 D82 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.514468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,20) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,22) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4205 -DE/DX = 0.0 ! ! R21 R(18,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3834 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7618 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1307 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5407 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.762 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1312 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0006 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6676 -DE/DX = 0.0 ! ! A9 A(2,3,20) 97.3206 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9485 -DE/DX = 0.0 ! ! A11 A(7,3,20) 99.4769 -DE/DX = 0.0 ! ! A12 A(12,3,20) 94.1928 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0014 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.67 -DE/DX = 0.0 ! ! A15 A(1,4,22) 97.3132 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9487 -DE/DX = 0.0 ! ! A17 A(8,4,22) 99.4823 -DE/DX = 0.0 ! ! A18 A(9,4,22) 94.187 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1649 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.058 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8257 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3234 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9633 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1837 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0578 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.165 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1842 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9625 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3241 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.5846 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.5599 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.563 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.8911 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.8892 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.2909 -DE/DX = 0.0 ! ! A37 A(15,18,20) 105.8343 -DE/DX = 0.0 ! ! A38 A(15,19,22) 105.836 -DE/DX = 0.0 ! ! A39 A(3,20,18) 102.2629 -DE/DX = 0.0 ! ! A40 A(3,20,21) 88.5824 -DE/DX = 0.0 ! ! A41 A(3,20,22) 107.0543 -DE/DX = 0.0 ! ! A42 A(18,20,21) 116.462 -DE/DX = 0.0 ! ! A43 A(18,20,22) 108.9505 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.2458 -DE/DX = 0.0 ! ! A45 A(4,22,19) 102.2672 -DE/DX = 0.0 ! ! A46 A(4,22,20) 107.0463 -DE/DX = 0.0 ! ! A47 A(4,22,23) 88.5765 -DE/DX = 0.0 ! ! A48 A(19,22,20) 108.9503 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.4625 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.2513 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0011 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7555 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7556 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1542 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2833 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 66.0218 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4515 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.0141 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -99.6809 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1569 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2895 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -66.0266 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4565 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0102 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 99.6737 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.547 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2648 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1621 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.1896 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9986 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5744 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 69.5231 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -169.6651 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -55.092 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) -57.3839 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -174.1769 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 57.0912 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) 63.7481 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) -53.0449 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.2232 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) -179.0552 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 64.1517 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -64.5801 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1489 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2789 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5325 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5789 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9934 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1952 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 55.0907 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 169.663 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -69.5256 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) 57.3739 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -57.0998 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 174.1665 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) -63.7582 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.2319 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) 53.0343 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) 179.0453 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 64.5717 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -64.1621 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0086 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.1585 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1868 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.1702 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6626 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0079 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1759 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0087 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.646 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -136.1569 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 102.1515 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -17.2904 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 136.1575 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -102.15 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 17.2931 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) 123.8094 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) -141.6071 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 10.7331 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) -123.8092 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -10.74 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) 141.6118 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) 0.0051 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) -109.8868 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) 101.5726 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) 109.896 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0041 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) -148.5365 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) -101.5745 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) 148.5336 -DE/DX = 0.0 ! ! 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NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 35 minutes 36.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Feb 8 19:02:28 2017.