Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %rwf=kl partt 3 DA.rwf %nosave %chk=H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05688 1.15596 1.0924 C 0.46042 0.99918 1.0414 C -0.15974 3.47879 0.96081 C -1.42641 2.63285 1.05223 H -1.51716 0.61742 0.22516 H -1.44977 0.68333 2.02849 H -2.07566 2.84606 0.1651 H -2.00659 2.91238 1.96834 H -0.43176 4.56589 0.9307 H 0.73243 -0.08791 1.07155 C 0.70777 3.19856 2.19493 H 1.63274 3.82817 2.14981 C 1.07678 1.72157 2.23623 H 2.18965 1.59916 2.21303 O -1.79964 2.12372 -2.3039 C 0.03495 2.90468 -0.9451 C -0.02242 1.38272 -0.86116 H 1.01519 3.24302 -1.36177 H 0.92694 0.92061 -1.22739 C -1.19993 0.95783 -1.73204 O -1.61259 -0.17814 -1.94558 C -1.10949 3.30261 -1.87979 O -1.43479 4.43114 -2.23602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5262 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5259 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5343 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.0 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.523 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5254 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1176 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.5303 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1176 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.525 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2273 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.474 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 109.8732 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.0686 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 76.8253 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 109.8744 calculate D2E/DX2 analytically ! ! A11 A(10,2,17) 105.6718 calculate D2E/DX2 analytically ! ! A12 A(13,2,17) 138.7164 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.7425 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 108.6568 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.7832 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 109.6281 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 106.0453 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 131.2259 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.7417 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.163 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9197 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 109.3859 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 109.6296 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 110.2564 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 109.8743 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 109.4741 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 110.2578 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 103.3159 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 110.7183 calculate D2E/DX2 analytically ! ! A34 A(3,16,22) 115.7608 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 110.8294 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 105.3635 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 110.4573 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 103.5686 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 91.5678 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 132.551 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 111.2596 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 105.999 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 110.7069 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 108.9629 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.9494 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 128.0877 calculate D2E/DX2 analytically ! ! A47 A(15,22,16) 109.1249 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.9494 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 127.9242 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -77.8865 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -179.3064 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 43.3308 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 58.7508 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -61.7415 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) 160.8957 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.5236 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8008 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.693 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.2221 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 121.2713 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -59.5342 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 179.245 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 179.9743 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 58.7535 calculate D2E/DX2 analytically ! ! D23 D(17,2,13,11) 32.0812 calculate D2E/DX2 analytically ! ! D24 D(17,2,13,14) -89.1396 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,16) 89.4072 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,19) -158.2746 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) -37.9246 calculate D2E/DX2 analytically ! ! D28 D(10,2,17,16) -163.3191 calculate D2E/DX2 analytically ! ! D29 D(10,2,17,19) -51.0009 calculate D2E/DX2 analytically ! ! D30 D(10,2,17,20) 69.3491 calculate D2E/DX2 analytically ! ! D31 D(13,2,17,16) -14.5939 calculate D2E/DX2 analytically ! ! D32 D(13,2,17,19) 97.7242 calculate D2E/DX2 analytically ! ! D33 D(13,2,17,20) -141.9258 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,7) 59.0314 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,8) -58.6108 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -60.1709 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 178.89 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 61.2478 calculate D2E/DX2 analytically ! ! D40 D(16,3,4,1) 73.3459 calculate D2E/DX2 analytically ! ! D41 D(16,3,4,7) -47.5933 calculate D2E/DX2 analytically ! ! D42 D(16,3,4,8) -165.2355 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) -178.9474 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) 60.0432 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,12) -59.0175 calculate D2E/DX2 analytically ! ! D46 D(9,3,11,13) 179.973 calculate D2E/DX2 analytically ! ! D47 D(16,3,11,12) 75.6232 calculate D2E/DX2 analytically ! ! D48 D(16,3,11,13) -45.3863 calculate D2E/DX2 analytically ! ! D49 D(4,3,16,17) -53.2007 calculate D2E/DX2 analytically ! ! D50 D(4,3,16,18) -171.8989 calculate D2E/DX2 analytically ! ! D51 D(4,3,16,22) 61.4146 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,17) -163.4103 calculate D2E/DX2 analytically ! ! D53 D(9,3,16,18) 77.8914 calculate D2E/DX2 analytically ! ! D54 D(9,3,16,22) -48.7951 calculate D2E/DX2 analytically ! ! D55 D(11,3,16,17) 60.8043 calculate D2E/DX2 analytically ! ! D56 D(11,3,16,18) -57.894 calculate D2E/DX2 analytically ! ! D57 D(11,3,16,22) 175.4195 calculate D2E/DX2 analytically ! ! D58 D(3,11,13,2) -0.2187 calculate D2E/DX2 analytically ! ! D59 D(3,11,13,14) 120.5307 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,2) -120.7007 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,14) 0.0487 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,17) 0.0 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 179.999 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,16) -0.4065 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -179.999 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -21.187 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -118.3159 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,20) 121.2697 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 97.4341 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.3053 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) -120.1092 calculate D2E/DX2 analytically ! ! D72 D(22,16,17,2) -143.0713 calculate D2E/DX2 analytically ! ! D73 D(22,16,17,19) 119.7999 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,20) -0.6146 calculate D2E/DX2 analytically ! ! D75 D(3,16,22,15) -112.8028 calculate D2E/DX2 analytically ! ! D76 D(3,16,22,23) 66.7638 calculate D2E/DX2 analytically ! ! D77 D(17,16,22,15) 0.6382 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,23) -179.7952 calculate D2E/DX2 analytically ! ! D79 D(18,16,22,15) 120.3794 calculate D2E/DX2 analytically ! ! D80 D(18,16,22,23) -60.0541 calculate D2E/DX2 analytically ! ! D81 D(2,17,20,15) 126.8784 calculate D2E/DX2 analytically ! ! D82 D(2,17,20,21) -53.1206 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) 0.4008 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,21) -179.5982 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) -120.3722 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,21) 59.6288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056879 1.155957 1.092401 2 6 0 0.460424 0.999178 1.041403 3 6 0 -0.159742 3.478792 0.960811 4 6 0 -1.426411 2.632847 1.052233 5 1 0 -1.517163 0.617416 0.225157 6 1 0 -1.449772 0.683334 2.028485 7 1 0 -2.075658 2.846061 0.165097 8 1 0 -2.006591 2.912382 1.968338 9 1 0 -0.431758 4.565890 0.930701 10 1 0 0.732429 -0.087914 1.071547 11 6 0 0.707768 3.198564 2.194925 12 1 0 1.632740 3.828168 2.149808 13 6 0 1.076777 1.721573 2.236227 14 1 0 2.189650 1.599165 2.213031 15 8 0 -1.799640 2.123719 -2.303899 16 6 0 0.034954 2.904678 -0.945098 17 6 0 -0.022417 1.382719 -0.861164 18 1 0 1.015188 3.243025 -1.361766 19 1 0 0.926941 0.920611 -1.227395 20 6 0 -1.199932 0.957832 -1.732043 21 8 0 -1.612586 -0.178137 -1.945584 22 6 0 -1.109487 3.302609 -1.879790 23 8 0 -1.434793 4.431140 -2.236020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.493538 2.557261 0.000000 4 C 1.522948 2.495824 1.525919 0.000000 5 H 1.119822 2.173212 3.251346 2.180425 0.000000 6 H 1.119818 2.173232 3.258634 2.180417 1.805790 7 H 2.180425 3.257391 2.168926 1.119818 2.298344 8 H 2.180424 3.256642 2.178711 1.119821 2.923198 9 H 3.470528 3.678271 1.121018 2.177329 4.155279 10 H 2.179283 1.121010 3.678263 3.473255 2.504901 11 C 2.915781 2.495815 1.534321 2.486061 3.936067 12 H 3.936098 3.256696 2.179168 3.462928 4.892351 13 C 2.486110 1.526220 2.498697 2.915169 3.462959 14 H 3.462974 2.173228 3.258941 3.935968 4.319251 15 O 3.608755 4.190886 3.896641 3.414986 2.957172 16 C 2.898539 2.785344 2.000000 2.489741 3.001688 17 C 2.222150 2.000000 2.780642 2.682369 2.000012 18 H 3.830437 3.334342 2.613505 3.487278 3.978058 19 H 3.061434 2.317597 3.537430 3.696852 2.859279 20 C 2.834996 3.232722 3.832583 3.257170 2.011753 21 O 3.364219 3.821718 4.891933 4.113781 2.313899 22 C 3.666715 4.037794 3.000344 3.024199 3.436169 23 O 4.684873 5.109962 3.571057 3.747871 4.539677 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.161217 2.499273 2.508163 0.000000 10 H 2.504507 4.161155 4.160317 4.799277 0.000000 11 C 3.317991 3.462935 2.738792 2.183200 3.473258 12 H 4.405291 4.319239 3.757170 2.508508 4.160397 13 C 2.739443 3.935975 3.316165 3.474222 2.179287 14 H 3.757419 4.893019 4.403731 4.161443 2.504538 15 O 4.578937 2.587258 4.349348 4.277608 4.764066 16 C 3.997622 2.385509 3.557538 2.548738 3.675450 17 C 3.297962 2.722201 3.779272 3.675720 2.543212 18 H 4.911400 3.470190 4.508888 3.016460 4.134745 19 H 4.038046 3.829098 4.773413 4.448764 2.517953 20 C 3.778801 2.816282 4.261899 4.549547 3.561983 21 O 4.069627 3.716878 5.002533 5.672139 3.822345 22 C 4.717097 2.307267 3.970537 3.155004 4.857848 23 O 5.677348 2.947634 4.506685 3.324509 6.004890 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 C 1.522950 2.180437 0.000000 14 H 2.180454 2.298391 1.119825 0.000000 15 O 5.261350 5.875533 5.389641 6.049152 0.000000 16 C 3.224716 3.603359 3.550487 4.039908 2.412877 17 C 3.629069 4.217312 3.304070 3.793516 2.406052 18 H 3.570229 3.613159 3.906938 4.106192 3.172336 19 H 4.116962 4.511933 3.558182 3.727117 3.168686 20 C 4.907268 5.597466 4.638304 5.240628 1.430371 21 O 5.824943 6.584440 5.322509 5.908458 2.337074 22 C 4.462795 4.902416 4.921485 5.526048 1.430371 23 O 5.073765 5.385984 5.800925 6.399276 2.337074 16 17 18 19 20 16 C 0.000000 17 C 1.525351 0.000000 18 H 1.117564 2.188142 0.000000 19 H 2.193594 1.117564 2.327972 0.000000 20 C 2.436070 1.524960 3.204055 2.186240 0.000000 21 O 3.635809 2.478079 4.353204 2.858713 1.227317 22 C 1.530276 2.430082 2.187726 3.201027 2.351167 23 O 2.481275 3.630139 2.859780 4.349590 3.517531 21 22 23 21 O 0.000000 22 C 3.517531 0.000000 23 O 4.621839 1.227317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001009 -1.058030 0.963229 2 6 0 1.609845 -1.172180 -0.431646 3 6 0 1.318289 1.291216 0.189855 4 6 0 0.834345 0.408919 1.336930 5 1 0 0.009294 -1.577813 0.981347 6 1 0 1.664407 -1.573721 1.703471 7 1 0 -0.242080 0.635790 1.546287 8 1 0 1.413690 0.640333 2.266880 9 1 0 1.195117 2.371016 0.464703 10 1 0 1.733043 -2.251975 -0.706470 11 6 0 2.800590 0.991017 -0.068610 12 1 0 3.173722 1.646392 -0.896419 13 6 0 2.968046 -0.476088 -0.441354 14 1 0 3.427251 -0.567722 -1.458576 15 8 0 -2.361190 0.008589 0.200962 16 6 0 -0.325829 0.790069 -0.832754 17 6 0 -0.305761 -0.734894 -0.804788 18 1 0 -0.269323 1.169051 -1.882577 19 1 0 -0.233335 -1.158187 -1.836546 20 6 0 -1.609468 -1.160234 -0.137753 21 8 0 -2.003668 -2.298623 0.096732 22 6 0 -1.656102 1.189875 -0.190669 23 8 0 -2.095338 2.321135 -0.007287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3162622 0.7541030 0.5618571 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.3816018959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.68D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.479246473 A.U. after 17 cycles NFock= 17 Conv=0.91D-08 -V/T= 2.0110 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-01 1.82D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-02 3.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-09 4.00D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-12 1.28D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23409 -19.17777 -19.17549 -10.35931 -10.35525 Alpha occ. eigenvalues -- -10.25962 -10.25560 -10.24220 -10.24191 -10.24141 Alpha occ. eigenvalues -- -10.23918 -10.20252 -10.19972 -1.12738 -1.06848 Alpha occ. eigenvalues -- -1.03310 -0.87085 -0.80700 -0.75630 -0.75085 Alpha occ. eigenvalues -- -0.69927 -0.62812 -0.61809 -0.60589 -0.56932 Alpha occ. eigenvalues -- -0.52889 -0.51193 -0.50130 -0.48948 -0.46891 Alpha occ. eigenvalues -- -0.46092 -0.44379 -0.43478 -0.42111 -0.40990 Alpha occ. eigenvalues -- -0.40540 -0.39867 -0.39146 -0.37620 -0.34840 Alpha occ. eigenvalues -- -0.33875 -0.33723 -0.31598 -0.31101 -0.29320 Alpha occ. eigenvalues -- -0.26782 -0.24878 Alpha virt. eigenvalues -- -0.12403 -0.06648 -0.04765 0.01010 0.05537 Alpha virt. eigenvalues -- 0.06844 0.08057 0.10462 0.11279 0.12679 Alpha virt. eigenvalues -- 0.14019 0.14894 0.16455 0.16909 0.17577 Alpha virt. eigenvalues -- 0.17688 0.18273 0.18619 0.20385 0.22727 Alpha virt. eigenvalues -- 0.24256 0.24474 0.28624 0.30554 0.32711 Alpha virt. eigenvalues -- 0.34148 0.35878 0.36928 0.48044 0.48423 Alpha virt. eigenvalues -- 0.50612 0.51143 0.52431 0.54278 0.56256 Alpha virt. eigenvalues -- 0.57093 0.57472 0.58188 0.58907 0.60952 Alpha virt. eigenvalues -- 0.61514 0.61958 0.62959 0.64753 0.65440 Alpha virt. eigenvalues -- 0.66616 0.69710 0.72907 0.73706 0.75003 Alpha virt. eigenvalues -- 0.75712 0.76942 0.78373 0.79524 0.80411 Alpha virt. eigenvalues -- 0.81940 0.82729 0.83145 0.84190 0.84855 Alpha virt. eigenvalues -- 0.85997 0.86992 0.88467 0.89801 0.90624 Alpha virt. eigenvalues -- 0.91982 0.93234 0.95373 0.97024 0.99122 Alpha virt. eigenvalues -- 1.01939 1.02784 1.05133 1.06609 1.08073 Alpha virt. eigenvalues -- 1.10567 1.12618 1.16789 1.19289 1.24193 Alpha virt. eigenvalues -- 1.29031 1.31285 1.32959 1.33880 1.36747 Alpha virt. eigenvalues -- 1.39184 1.39441 1.43489 1.45901 1.47328 Alpha virt. eigenvalues -- 1.55308 1.59241 1.61131 1.64966 1.65299 Alpha virt. eigenvalues -- 1.69130 1.70664 1.71066 1.73703 1.75030 Alpha virt. eigenvalues -- 1.76463 1.77065 1.78340 1.79763 1.81331 Alpha virt. eigenvalues -- 1.82243 1.83891 1.84380 1.85152 1.87203 Alpha virt. eigenvalues -- 1.88832 1.91599 1.92780 1.96657 1.97169 Alpha virt. eigenvalues -- 1.98368 1.99426 2.01667 2.03245 2.04869 Alpha virt. eigenvalues -- 2.09270 2.12573 2.14861 2.16678 2.17932 Alpha virt. eigenvalues -- 2.23461 2.24882 2.25857 2.28150 2.30333 Alpha virt. eigenvalues -- 2.33904 2.35941 2.38918 2.40755 2.43012 Alpha virt. eigenvalues -- 2.44494 2.45527 2.49529 2.55212 2.56708 Alpha virt. eigenvalues -- 2.61172 2.62373 2.64021 2.65543 2.66725 Alpha virt. eigenvalues -- 2.67877 2.68554 2.72063 2.73724 2.76261 Alpha virt. eigenvalues -- 2.82786 2.93132 2.94653 3.04793 3.15769 Alpha virt. eigenvalues -- 3.96104 4.03704 4.07116 4.17590 4.21360 Alpha virt. eigenvalues -- 4.30572 4.31831 4.42760 4.49210 4.50521 Alpha virt. eigenvalues -- 4.65374 4.71061 4.83995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180702 0.333324 -0.043413 0.331421 0.382758 0.373704 2 C 0.333324 5.101428 -0.015250 -0.049267 -0.046927 -0.050522 3 C -0.043413 -0.015250 5.037190 0.353358 0.004202 0.002549 4 C 0.331421 -0.049267 0.353358 5.132232 -0.035481 -0.039826 5 H 0.382758 -0.046927 0.004202 -0.035481 0.597137 -0.034819 6 H 0.373704 -0.050522 0.002549 -0.039826 -0.034819 0.611263 7 H -0.039805 0.003179 -0.047318 0.375476 -0.013019 0.004137 8 H -0.034624 0.002515 -0.039120 0.379832 0.003216 -0.009856 9 H 0.006032 0.000731 0.361897 -0.039326 -0.000166 -0.000094 10 H -0.035395 0.363324 0.000749 0.006116 -0.000530 -0.005045 11 C -0.019326 -0.051076 0.428468 -0.044533 0.000306 0.001516 12 H 0.000310 0.004549 -0.047656 0.004157 0.000016 -0.000049 13 C -0.042201 0.450359 -0.050356 -0.021517 0.004528 -0.004526 14 H 0.003919 -0.047689 0.004663 0.000291 -0.000206 0.000297 15 O -0.000439 0.000437 0.000125 -0.002185 -0.000668 -0.000023 16 C -0.034815 -0.030912 0.207563 -0.017166 0.002525 0.000504 17 C -0.048513 0.173436 -0.035930 -0.042318 -0.053406 0.011008 18 H 0.000508 0.002484 -0.012681 0.001580 -0.000253 0.000021 19 H 0.002052 -0.023534 0.002157 0.001180 0.004524 -0.000346 20 C -0.026052 -0.002118 -0.000419 0.002360 -0.006983 0.001321 21 O -0.008614 0.000291 -0.000009 0.000358 0.017514 -0.000040 22 C 0.000433 0.001467 -0.006340 -0.007666 0.000489 -0.000025 23 O 0.000066 -0.000014 0.000396 -0.001007 0.000013 0.000000 7 8 9 10 11 12 1 C -0.039805 -0.034624 0.006032 -0.035395 -0.019326 0.000310 2 C 0.003179 0.002515 0.000731 0.363324 -0.051076 0.004549 3 C -0.047318 -0.039120 0.361897 0.000749 0.428468 -0.047656 4 C 0.375476 0.379832 -0.039326 0.006116 -0.044533 0.004157 5 H -0.013019 0.003216 -0.000166 -0.000530 0.000306 0.000016 6 H 0.004137 -0.009856 -0.000094 -0.005045 0.001516 -0.000049 7 H 0.595500 -0.029980 -0.002657 -0.000166 0.005017 -0.000198 8 H -0.029980 0.570427 -0.003392 -0.000108 -0.003335 0.000213 9 H -0.002657 -0.003392 0.589420 -0.000019 -0.043475 -0.002936 10 H -0.000166 -0.000108 -0.000019 0.592487 0.005809 -0.000179 11 C 0.005017 -0.003335 -0.043475 0.005809 5.129482 0.353272 12 H -0.000198 0.000213 -0.002936 -0.000179 0.353272 0.570408 13 C 0.000008 0.001235 0.005967 -0.046030 0.437059 -0.038276 14 H 0.000015 -0.000037 -0.000174 -0.002501 -0.037228 -0.005178 15 O 0.003551 0.000051 0.000002 -0.000008 -0.000013 0.000000 16 C -0.014670 0.004955 -0.028903 0.001791 -0.003548 0.000755 17 C -0.001856 0.001209 0.002225 -0.030646 -0.011021 -0.000153 18 H 0.001194 -0.000100 0.000141 -0.000113 -0.001494 0.000046 19 H -0.000089 0.000000 -0.000071 0.000228 0.000377 0.000031 20 C 0.003059 -0.000213 0.000045 -0.000397 -0.000077 -0.000001 21 O -0.000205 -0.000005 0.000000 0.000289 0.000000 0.000000 22 C 0.008506 0.000257 -0.000425 -0.000037 0.000501 -0.000008 23 O -0.000474 -0.000022 0.001568 0.000000 0.000019 0.000000 13 14 15 16 17 18 1 C -0.042201 0.003919 -0.000439 -0.034815 -0.048513 0.000508 2 C 0.450359 -0.047689 0.000437 -0.030912 0.173436 0.002484 3 C -0.050356 0.004663 0.000125 0.207563 -0.035930 -0.012681 4 C -0.021517 0.000291 -0.002185 -0.017166 -0.042318 0.001580 5 H 0.004528 -0.000206 -0.000668 0.002525 -0.053406 -0.000253 6 H -0.004526 0.000297 -0.000023 0.000504 0.011008 0.000021 7 H 0.000008 0.000015 0.003551 -0.014670 -0.001856 0.001194 8 H 0.001235 -0.000037 0.000051 0.004955 0.001209 -0.000100 9 H 0.005967 -0.000174 0.000002 -0.028903 0.002225 0.000141 10 H -0.046030 -0.002501 -0.000008 0.001791 -0.030646 -0.000113 11 C 0.437059 -0.037228 -0.000013 -0.003548 -0.011021 -0.001494 12 H -0.038276 -0.005178 0.000000 0.000755 -0.000153 0.000046 13 C 5.108184 0.353211 -0.000003 -0.010937 0.000144 0.000425 14 H 0.353211 0.569180 0.000000 -0.000200 0.000616 0.000072 15 O -0.000003 0.000000 8.348067 -0.089746 -0.083037 0.001869 16 C -0.010937 -0.000200 -0.089746 5.439415 0.267802 0.352471 17 C 0.000144 0.000616 -0.083037 0.267802 5.593241 -0.032416 18 H 0.000425 0.000072 0.001869 0.352471 -0.032416 0.536254 19 H -0.000272 -0.000166 0.001722 -0.025577 0.350266 -0.007548 20 C 0.000241 -0.000004 0.199977 -0.043594 0.308802 0.005156 21 O -0.000006 0.000000 -0.052497 0.003358 -0.069927 -0.000050 22 C 0.000106 0.000002 0.181485 0.297569 -0.037218 -0.029879 23 O 0.000000 0.000000 -0.051800 -0.067448 0.003298 -0.000571 19 20 21 22 23 1 C 0.002052 -0.026052 -0.008614 0.000433 0.000066 2 C -0.023534 -0.002118 0.000291 0.001467 -0.000014 3 C 0.002157 -0.000419 -0.000009 -0.006340 0.000396 4 C 0.001180 0.002360 0.000358 -0.007666 -0.001007 5 H 0.004524 -0.006983 0.017514 0.000489 0.000013 6 H -0.000346 0.001321 -0.000040 -0.000025 0.000000 7 H -0.000089 0.003059 -0.000205 0.008506 -0.000474 8 H 0.000000 -0.000213 -0.000005 0.000257 -0.000022 9 H -0.000071 0.000045 0.000000 -0.000425 0.001568 10 H 0.000228 -0.000397 0.000289 -0.000037 0.000000 11 C 0.000377 -0.000077 0.000000 0.000501 0.000019 12 H 0.000031 -0.000001 0.000000 -0.000008 0.000000 13 C -0.000272 0.000241 -0.000006 0.000106 0.000000 14 H -0.000166 -0.000004 0.000000 0.000002 0.000000 15 O 0.001722 0.199977 -0.052497 0.181485 -0.051800 16 C -0.025577 -0.043594 0.003358 0.297569 -0.067448 17 C 0.350266 0.308802 -0.069927 -0.037218 0.003298 18 H -0.007548 0.005156 -0.000050 -0.029879 -0.000571 19 H 0.525725 -0.035705 -0.000693 0.003218 -0.000034 20 C -0.035705 4.451428 0.527008 -0.012209 -0.000087 21 O -0.000693 0.527008 8.016534 0.000108 -0.000019 22 C 0.003218 -0.012209 0.000108 4.408731 0.568511 23 O -0.000034 -0.000087 -0.000019 0.568511 7.975425 Mulliken charges: 1 1 C -0.282033 2 C -0.120215 3 C -0.104826 4 C -0.288070 5 H 0.175231 6 H 0.138852 7 H 0.150794 8 H 0.156882 9 H 0.153609 10 H 0.150379 11 C -0.146701 12 H 0.160876 13 C -0.147343 14 H 0.161116 15 O -0.456867 16 C -0.211193 17 C -0.265606 18 H 0.182885 19 H 0.202557 20 C 0.628462 21 O -0.433396 22 C 0.622424 23 O -0.427818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032050 2 C 0.030164 3 C 0.048784 4 C 0.019606 11 C 0.014175 13 C 0.013773 15 O -0.456867 16 C -0.028308 17 C -0.063050 20 C 0.628462 21 O -0.433396 22 C 0.622424 23 O -0.427818 APT charges: 1 1 C -0.841961 2 C -0.792124 3 C -0.751955 4 C -0.783813 5 H 0.244110 6 H 0.545013 7 H 0.264942 8 H 0.569663 9 H 0.515147 10 H 0.555392 11 C -0.192460 12 H 0.449650 13 C -0.128183 14 H 0.461927 15 O -0.193300 16 C -0.609948 17 C -0.615282 18 H 0.521033 19 H 0.526043 20 C -0.260497 21 O 0.397888 22 C -0.350498 23 O 0.469213 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052838 2 C -0.236732 3 C -0.236808 4 C 0.050792 11 C 0.257189 13 C 0.333744 15 O -0.193300 16 C -0.088915 17 C -0.089240 20 C -0.260497 21 O 0.397888 22 C -0.350498 23 O 0.469213 Electronic spatial extent (au): = 2057.6666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9782 Y= 0.0679 Z= -2.2576 Tot= 4.5747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.1109 YY= -85.3879 ZZ= -70.4680 XY= 0.9561 XZ= 0.1118 YZ= 0.5753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1220 YY= -5.3990 ZZ= 9.5209 XY= 0.9561 XZ= 0.1118 YZ= 0.5753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3829 YYY= 0.2727 ZZZ= -5.3215 XYY= 20.6288 XXY= 0.8771 XXZ= -14.7009 XZZ= -7.6686 YZZ= 0.6385 YYZ= -3.8658 XYZ= -1.1667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1623.3767 YYYY= -880.2970 ZZZZ= -292.4195 XXXY= 9.6637 XXXZ= -24.9762 YYYX= 3.0562 YYYZ= 3.9848 ZZZX= -3.9487 ZZZY= -0.9111 XXYY= -446.3188 XXZZ= -289.8992 YYZZ= -178.1918 XXYZ= -3.7625 YYXZ= -1.8827 ZZXY= -0.4814 N-N= 7.993816018959D+02 E-N=-3.024240607912D+03 KE= 6.058221450648D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 307.639 18.819 257.243 5.527 13.417 129.587 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 -0.036365596 -0.036900653 0.027053866 2 6 -0.036177511 -0.045264348 0.047698967 3 6 -0.039378907 0.027813553 0.024616752 4 6 -0.030553059 0.016735956 0.006507863 5 1 -0.001674801 0.000194394 0.037463517 6 1 0.000723077 0.006732965 -0.008787038 7 1 0.002767900 -0.001093017 0.019604251 8 1 0.006410352 -0.003475060 -0.013435426 9 1 0.008237690 -0.015731748 -0.010646506 10 1 -0.000300043 0.017794865 -0.013435816 11 6 0.049419465 -0.068837743 -0.094064325 12 1 -0.018329380 0.000840076 0.029905335 13 6 0.010482466 0.078724912 -0.103491368 14 1 -0.016303933 -0.007701453 0.029898321 15 8 0.017785536 -0.002307138 0.012543135 16 6 0.031255102 -0.026887424 0.008290602 17 6 0.081226910 0.049073004 -0.033595098 18 1 -0.014485298 0.003975240 0.013133641 19 1 -0.017489830 0.002881878 0.000680098 20 6 -0.013469464 -0.027590333 0.003968529 21 8 0.013916215 0.049331973 0.001231828 22 6 -0.007583256 0.033886510 0.005741408 23 8 0.009886365 -0.052196407 0.009117466 ------------------------------------------------------------------- Cartesian Forces: Max 0.103491368 RMS 0.032446299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068575814 RMS 0.018110850 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 --- -0.05927 -0.00893 0.00072 0.00436 0.00576 Eigenvalues --- 0.00953 0.01245 0.01346 0.01852 0.02163 Eigenvalues --- 0.02311 0.02520 0.02662 0.02827 0.02998 Eigenvalues --- 0.03427 0.03775 0.03852 0.04154 0.04268 Eigenvalues --- 0.04420 0.04667 0.04829 0.05437 0.05806 Eigenvalues --- 0.06108 0.06965 0.07115 0.07371 0.07965 Eigenvalues --- 0.08509 0.08739 0.10147 0.10560 0.11967 Eigenvalues --- 0.13472 0.14055 0.16247 0.17631 0.18950 Eigenvalues --- 0.19099 0.20419 0.20655 0.22446 0.24803 Eigenvalues --- 0.25027 0.26018 0.27301 0.27688 0.28415 Eigenvalues --- 0.28766 0.28973 0.29068 0.29352 0.29447 Eigenvalues --- 0.29573 0.29587 0.29864 0.30326 0.31222 Eigenvalues --- 0.44286 0.75046 0.75809 Eigenvectors required to have negative eigenvalues: R7 R11 R15 R6 A9 1 0.61536 0.51513 0.16894 -0.15096 -0.14785 R19 D67 A39 A15 D73 1 -0.12984 0.12791 -0.12594 -0.11628 0.11405 RFO step: Lambda0=4.098748888D-02 Lambda=-1.41323538D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03484576 RMS(Int)= 0.00244180 Iteration 2 RMS(Cart)= 0.00395945 RMS(Int)= 0.00033815 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00033814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.03993 0.00000 0.00239 0.00248 2.88664 R2 2.87795 0.02147 0.00000 0.01655 0.01633 2.89429 R3 2.11616 -0.02841 0.00000 -0.01285 -0.01285 2.10331 R4 2.11615 -0.01044 0.00000 -0.00666 -0.00666 2.10949 R5 2.11840 -0.01769 0.00000 -0.01290 -0.01290 2.10550 R6 2.88414 -0.04537 0.00000 -0.09373 -0.09357 2.79057 R7 3.77945 -0.00086 0.00000 0.23041 0.23014 4.00959 R8 2.88357 0.02236 0.00000 0.01476 0.01452 2.89809 R9 2.11842 -0.01697 0.00000 -0.01127 -0.01127 2.10714 R10 2.89945 -0.04892 0.00000 -0.05146 -0.05112 2.84833 R11 3.77945 -0.02368 0.00000 -0.03180 -0.03179 3.74766 R12 2.11615 -0.01734 0.00000 -0.01105 -0.01105 2.10510 R13 2.11615 -0.01518 0.00000 -0.01203 -0.01203 2.10412 R14 2.11617 -0.01588 0.00000 -0.01081 -0.01081 2.10536 R15 2.87796 -0.06858 0.00000 -0.02449 -0.02377 2.85419 R16 2.11616 -0.01598 0.00000 -0.01104 -0.01104 2.10512 R17 2.70301 -0.02816 0.00000 -0.00938 -0.00922 2.69379 R18 2.70301 -0.02478 0.00000 -0.02372 -0.02365 2.67935 R19 2.88250 -0.01901 0.00000 -0.05198 -0.05260 2.82989 R20 2.11189 -0.01640 0.00000 -0.01125 -0.01125 2.10064 R21 2.89180 -0.01851 0.00000 -0.00540 -0.00552 2.88629 R22 2.11189 -0.01627 0.00000 -0.01859 -0.01859 2.09330 R23 2.88176 -0.01398 0.00000 -0.02474 -0.02470 2.85706 R24 2.31929 -0.05056 0.00000 -0.01502 -0.01502 2.30428 R25 2.31929 -0.05326 0.00000 -0.01614 -0.01614 2.30315 A1 1.91767 -0.00868 0.00000 0.00964 0.00954 1.92721 A2 1.91065 0.00711 0.00000 -0.00092 -0.00120 1.90945 A3 1.91068 0.00444 0.00000 -0.01180 -0.01162 1.89906 A4 1.92433 -0.00114 0.00000 0.01068 0.01093 1.93526 A5 1.92432 0.00662 0.00000 -0.00426 -0.00446 1.91986 A6 1.87569 -0.00818 0.00000 -0.00381 -0.00383 1.87186 A7 1.91765 -0.00316 0.00000 0.00718 0.00617 1.92382 A8 1.90361 -0.03615 0.00000 0.02360 0.02311 1.92672 A9 1.34086 0.06199 0.00000 -0.01362 -0.01298 1.32787 A10 1.91767 0.02571 0.00000 0.04224 0.04151 1.95918 A11 1.84432 0.00916 0.00000 -0.00657 -0.00668 1.83764 A12 2.42106 -0.04919 0.00000 -0.05254 -0.05264 2.36842 A13 1.91537 -0.00530 0.00000 0.00245 0.00242 1.91779 A14 1.89642 -0.02677 0.00000 -0.00301 -0.00319 1.89323 A15 1.54956 0.05613 0.00000 0.02752 0.02816 1.57772 A16 1.91337 0.02246 0.00000 0.01330 0.01330 1.92667 A17 1.85084 0.00071 0.00000 -0.00494 -0.00534 1.84550 A18 2.29032 -0.04211 0.00000 -0.02948 -0.02968 2.26064 A19 1.91535 0.00145 0.00000 -0.00629 -0.00666 1.90869 A20 1.92433 -0.00313 0.00000 0.00208 0.00231 1.92664 A21 1.92433 0.00325 0.00000 -0.00094 -0.00094 1.92338 A22 1.90525 0.00660 0.00000 0.00554 0.00580 1.91105 A23 1.91846 -0.00530 0.00000 0.00212 0.00207 1.92053 A24 1.87568 -0.00294 0.00000 -0.00228 -0.00235 1.87333 A25 1.90914 0.01668 0.00000 0.01336 0.01267 1.92182 A26 1.91340 0.01777 0.00000 0.03348 0.03361 1.94701 A27 1.92434 -0.00299 0.00000 0.00487 0.00405 1.92839 A28 1.91767 0.02758 0.00000 0.00516 0.00533 1.92300 A29 1.91068 0.01036 0.00000 0.03029 0.03019 1.94087 A30 1.92436 -0.00669 0.00000 -0.00365 -0.00421 1.92015 A31 1.92938 -0.00031 0.00000 -0.00713 -0.00717 1.92221 A32 1.80320 0.01053 0.00000 0.03021 0.02985 1.83306 A33 1.93240 -0.00344 0.00000 -0.01494 -0.01527 1.91712 A34 2.02041 -0.01007 0.00000 -0.02679 -0.02665 1.99375 A35 1.93434 0.00388 0.00000 0.01005 0.01017 1.94450 A36 1.83894 -0.00287 0.00000 -0.00112 -0.00074 1.83819 A37 1.92784 0.00302 0.00000 0.00636 0.00592 1.93376 A38 1.80761 0.00342 0.00000 -0.02630 -0.02693 1.78069 A39 1.59816 0.00461 0.00000 -0.04430 -0.04355 1.55461 A40 2.31345 -0.00780 0.00000 0.00374 0.00420 2.31765 A41 1.94185 0.00866 0.00000 0.03218 0.03101 1.97285 A42 1.85003 -0.00296 0.00000 0.00901 0.00897 1.85900 A43 1.93220 -0.00201 0.00000 0.02991 0.02898 1.96118 A44 1.90176 0.00256 0.00000 -0.00130 -0.00136 1.90040 A45 2.14587 -0.01011 0.00000 -0.00778 -0.00779 2.13808 A46 2.23555 0.00755 0.00000 0.00908 0.00907 2.24462 A47 1.90459 0.00358 0.00000 0.00050 0.00021 1.90479 A48 2.14587 -0.01089 0.00000 -0.00311 -0.00296 2.14291 A49 2.23270 0.00732 0.00000 0.00262 0.00277 2.23546 D1 3.14105 0.00339 0.00000 0.03304 0.03275 -3.10939 D2 1.03806 -0.00372 0.00000 -0.03793 -0.03857 0.99949 D3 -1.35938 0.03355 0.00000 0.02047 0.02031 -1.33907 D4 -1.02650 0.00103 0.00000 0.05177 0.05169 -0.97481 D5 -3.12949 -0.00608 0.00000 -0.01921 -0.01963 3.13407 D6 0.75626 0.03119 0.00000 0.03919 0.03925 0.79551 D7 1.02539 -0.00213 0.00000 0.03973 0.03970 1.06509 D8 -1.07759 -0.00924 0.00000 -0.03124 -0.03162 -1.10922 D9 2.80816 0.02802 0.00000 0.02716 0.02726 2.83542 D10 0.00914 -0.00696 0.00000 0.02933 0.02905 0.03819 D11 2.10837 0.00017 0.00000 0.03349 0.03344 2.14181 D12 -2.10649 -0.00339 0.00000 0.03137 0.03138 -2.07511 D13 -2.09827 -0.00948 0.00000 0.01743 0.01711 -2.08116 D14 0.00096 -0.00235 0.00000 0.02159 0.02150 0.02246 D15 2.06928 -0.00591 0.00000 0.01948 0.01944 2.08873 D16 2.11658 -0.00279 0.00000 0.01814 0.01786 2.13444 D17 -2.06737 0.00433 0.00000 0.02230 0.02224 -2.04512 D18 0.00095 0.00078 0.00000 0.02019 0.02019 0.02114 D19 -1.03907 -0.01257 0.00000 0.01883 0.01944 -1.01962 D20 3.12841 -0.02834 0.00000 0.00079 0.00134 3.12975 D21 3.14114 -0.00195 0.00000 -0.03062 -0.03151 3.10963 D22 1.02544 -0.01772 0.00000 -0.04866 -0.04962 0.97582 D23 0.55992 0.02414 0.00000 0.00483 0.00476 0.56468 D24 -1.55578 0.00836 0.00000 -0.01321 -0.01335 -1.56913 D25 1.56045 -0.01320 0.00000 0.01204 0.01222 1.57267 D26 -2.76241 -0.00253 0.00000 0.02997 0.03061 -2.73180 D27 -0.66191 -0.00494 0.00000 0.02829 0.02873 -0.63318 D28 -2.85046 -0.00426 0.00000 0.01761 0.01703 -2.83343 D29 -0.89013 0.00640 0.00000 0.03554 0.03542 -0.85472 D30 1.21037 0.00399 0.00000 0.03386 0.03353 1.24390 D31 -0.25471 -0.02543 0.00000 -0.00631 -0.00650 -0.26121 D32 1.70561 -0.01477 0.00000 0.01161 0.01189 1.71750 D33 -2.47707 -0.01718 0.00000 0.00993 0.01001 -2.46706 D34 3.14108 0.00060 0.00000 0.00844 0.00872 -3.13338 D35 1.03029 -0.00058 0.00000 0.00632 0.00640 1.03669 D36 -1.02295 0.00217 0.00000 0.00458 0.00460 -1.01836 D37 -1.05018 0.00853 0.00000 0.02427 0.02445 -1.02573 D38 3.12222 0.00734 0.00000 0.02214 0.02213 -3.13883 D39 1.06898 0.01010 0.00000 0.02041 0.02033 1.08930 D40 1.28013 -0.02037 0.00000 0.00337 0.00364 1.28377 D41 -0.83066 -0.02156 0.00000 0.00125 0.00132 -0.82934 D42 -2.88390 -0.01880 0.00000 -0.00049 -0.00048 -2.88439 D43 -3.12322 0.02547 0.00000 0.01390 0.01417 -3.10905 D44 1.04795 0.00758 0.00000 -0.02141 -0.02151 1.02644 D45 -1.03005 0.01616 0.00000 0.02296 0.02315 -1.00690 D46 3.14112 -0.00173 0.00000 -0.01235 -0.01253 3.12859 D47 1.31987 -0.00447 0.00000 -0.00569 -0.00566 1.31422 D48 -0.79214 -0.02236 0.00000 -0.04100 -0.04134 -0.83348 D49 -0.92853 0.01056 0.00000 0.03102 0.03115 -0.89738 D50 -3.00020 0.00175 0.00000 0.00944 0.00989 -2.99031 D51 1.07189 0.00897 0.00000 0.03609 0.03591 1.10779 D52 -2.85205 -0.00073 0.00000 0.02066 0.02066 -2.83139 D53 1.35946 -0.00954 0.00000 -0.00092 -0.00059 1.35887 D54 -0.85164 -0.00232 0.00000 0.02573 0.02542 -0.82621 D55 1.06124 0.01149 0.00000 0.04220 0.04181 1.10305 D56 -1.01044 0.00268 0.00000 0.02061 0.02056 -0.98988 D57 3.06165 0.00990 0.00000 0.04726 0.04657 3.10822 D58 -0.00382 0.00385 0.00000 0.00385 0.00394 0.00012 D59 2.10366 0.03023 0.00000 0.04250 0.04246 2.14612 D60 -2.10662 -0.02627 0.00000 -0.03714 -0.03720 -2.14383 D61 0.00085 0.00011 0.00000 0.00151 0.00132 0.00217 D62 0.00000 -0.00245 0.00000 -0.01114 -0.01130 -0.01130 D63 3.14158 -0.00186 0.00000 -0.02366 -0.02371 3.11786 D64 -0.00709 0.00163 0.00000 0.00753 0.00764 0.00054 D65 -3.14158 -0.00042 0.00000 0.00631 0.00650 -3.13508 D66 -0.36978 0.00078 0.00000 -0.01330 -0.01354 -0.38332 D67 -2.06500 -0.00831 0.00000 0.03767 0.03822 -2.02678 D68 2.11655 -0.00890 0.00000 -0.02217 -0.02216 2.09439 D69 1.70055 0.00453 0.00000 -0.00901 -0.00924 1.69131 D70 0.00533 -0.00457 0.00000 0.04196 0.04252 0.04785 D71 -2.09630 -0.00516 0.00000 -0.01788 -0.01787 -2.11417 D72 -2.49707 0.00850 0.00000 0.00326 0.00288 -2.49419 D73 2.09090 -0.00060 0.00000 0.05423 0.05464 2.14554 D74 -0.01073 -0.00119 0.00000 -0.00561 -0.00575 -0.01647 D75 -1.96878 -0.00606 0.00000 -0.02333 -0.02305 -1.99183 D76 1.16525 -0.00397 0.00000 -0.02207 -0.02187 1.14338 D77 0.01114 -0.00017 0.00000 -0.00079 -0.00081 0.01033 D78 -3.13802 0.00192 0.00000 0.00048 0.00037 -3.13764 D79 2.10102 0.00437 0.00000 0.01390 0.01407 2.11509 D80 -1.04814 0.00646 0.00000 0.01517 0.01526 -1.03288 D81 2.21444 -0.00400 0.00000 -0.01853 -0.01890 2.19554 D82 -0.92713 -0.00463 0.00000 -0.00518 -0.00550 -0.93263 D83 0.00699 0.00225 0.00000 0.01031 0.01054 0.01753 D84 -3.13458 0.00162 0.00000 0.02365 0.02394 -3.11064 D85 -2.10089 -0.00526 0.00000 -0.05073 -0.05080 -2.15169 D86 1.04072 -0.00589 0.00000 -0.03738 -0.03740 1.00332 Item Value Threshold Converged? Maximum Force 0.068576 0.000450 NO RMS Force 0.018111 0.000300 NO Maximum Displacement 0.133944 0.001800 NO RMS Displacement 0.037246 0.001200 NO Predicted change in Energy=-3.105032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050582 1.133131 1.133617 2 6 0 0.469284 0.981655 1.112283 3 6 0 -0.174324 3.467111 0.934264 4 6 0 -1.441278 2.612259 1.060756 5 1 0 -1.490838 0.564203 0.284315 6 1 0 -1.444224 0.680191 2.074893 7 1 0 -2.102925 2.796138 0.183637 8 1 0 -2.009714 2.905156 1.972278 9 1 0 -0.448461 4.546994 0.889081 10 1 0 0.749254 -0.096603 1.131775 11 6 0 0.704674 3.197973 2.128749 12 1 0 1.619782 3.831679 2.081535 13 6 0 1.077405 1.737524 2.225616 14 1 0 2.185820 1.626368 2.230068 15 8 0 -1.785851 2.175754 -2.329894 16 6 0 0.044662 2.888382 -0.949910 17 6 0 -0.031003 1.393362 -0.908157 18 1 0 1.026749 3.234298 -1.339178 19 1 0 0.911052 0.902712 -1.222572 20 6 0 -1.203433 0.997988 -1.777007 21 8 0 -1.642570 -0.117314 -2.000895 22 6 0 -1.089492 3.324171 -1.875438 23 8 0 -1.399946 4.456477 -2.202411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527544 0.000000 3 C 2.501006 2.573599 0.000000 4 C 1.531591 2.512324 1.533605 0.000000 5 H 1.113023 2.168382 3.253078 2.190856 0.000000 6 H 1.116293 2.163102 3.268119 2.182056 1.794937 7 H 2.185288 3.281919 2.175580 1.113969 2.316532 8 H 2.182512 3.253441 2.182183 1.113455 2.932322 9 H 3.475171 3.688322 1.115052 2.181366 4.161120 10 H 2.179830 1.114183 3.686741 3.484452 2.484526 11 C 2.887002 2.449627 1.507271 2.467545 3.893450 12 H 3.912997 3.222690 2.160545 3.449501 4.856167 13 C 2.466998 1.476705 2.495172 2.909608 3.426544 14 H 3.452503 2.147462 3.261552 3.936383 4.293246 15 O 3.691014 4.284867 3.862557 3.435953 3.085160 16 C 2.936247 2.840520 1.983178 2.515361 3.046782 17 C 2.296977 2.121784 2.777677 2.711311 2.059275 18 H 3.852910 3.375623 2.581727 3.498252 4.012902 19 H 3.074528 2.377591 3.522232 3.697241 2.855586 20 C 2.917766 3.338600 3.808756 3.273430 2.125987 21 O 3.426255 3.919125 4.859938 4.106677 2.389492 22 C 3.722442 4.104100 2.958443 3.041678 3.527468 23 O 4.721839 5.153213 3.509946 3.748480 4.619726 6 7 8 9 10 6 H 0.000000 7 H 2.913412 0.000000 8 H 2.297993 1.794383 0.000000 9 H 4.165316 2.510060 2.511267 0.000000 10 H 2.510822 4.171552 4.162800 4.801710 0.000000 11 C 3.310572 3.439120 2.734617 2.164799 3.442408 12 H 4.395458 4.304987 3.747482 2.492238 4.134157 13 C 2.738482 3.924900 3.310264 3.465215 2.160600 14 H 3.754537 4.893830 4.393661 4.155447 2.497718 15 O 4.664286 2.608304 4.369305 4.215826 4.855256 16 C 4.030177 2.430138 3.572104 2.525085 3.706750 17 C 3.377040 2.729956 3.807588 3.653728 2.643884 18 H 4.927986 3.507964 4.504906 2.977339 4.156623 19 H 4.058339 3.827080 4.769457 4.425849 2.562764 20 C 3.872482 2.808301 4.283050 4.502605 3.670440 21 O 4.157813 3.670464 5.005619 5.615481 3.941431 22 C 4.766715 2.354921 3.978354 3.090110 4.911823 23 O 5.705929 2.990674 4.495158 3.235867 6.038741 11 12 13 14 15 11 C 0.000000 12 H 1.114107 0.000000 13 C 1.510371 2.168044 0.000000 14 H 2.161944 2.281635 1.113984 0.000000 15 O 5.208372 5.813873 5.398421 6.072005 0.000000 16 C 3.163796 3.544076 3.531996 4.036025 2.400619 17 C 3.608412 4.196277 3.341788 3.849292 2.390181 18 H 3.483040 3.522758 3.866607 4.082695 3.164294 19 H 4.067206 4.471942 3.551702 3.750924 3.181207 20 C 4.871933 5.557760 4.665847 5.285693 1.425492 21 O 5.792636 6.550093 5.357432 5.966409 2.320976 22 C 4.389586 4.822381 4.902196 5.519545 1.417853 23 O 4.977168 5.278382 5.756509 6.365069 2.316652 16 17 18 19 20 16 C 0.000000 17 C 1.497516 0.000000 18 H 1.111612 2.166487 0.000000 19 H 2.183542 1.107727 2.337365 0.000000 20 C 2.411518 1.511891 3.188493 2.188040 0.000000 21 O 3.603544 2.464420 4.335486 2.857835 1.219371 22 C 1.527357 2.405006 2.184978 3.208094 2.331051 23 O 2.472766 3.596078 2.850919 4.350866 3.490091 21 22 23 21 O 0.000000 22 C 3.487901 0.000000 23 O 4.584653 1.218775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068414 -1.085568 0.962577 2 6 0 1.700780 -1.170392 -0.425338 3 6 0 1.273713 1.288482 0.203125 4 6 0 0.840846 0.376580 1.357683 5 1 0 0.110095 -1.651626 0.967506 6 1 0 1.747862 -1.578571 1.698382 7 1 0 -0.234600 0.553477 1.588011 8 1 0 1.421386 0.621640 2.275669 9 1 0 1.119571 2.356250 0.484999 10 1 0 1.834228 -2.235640 -0.723401 11 6 0 2.728747 1.027918 -0.091581 12 1 0 3.081345 1.701706 -0.905780 13 6 0 2.970363 -0.416954 -0.459261 14 1 0 3.449609 -0.480002 -1.462908 15 8 0 -2.371297 0.010528 0.194102 16 6 0 -0.336459 0.767131 -0.830573 17 6 0 -0.337188 -0.730340 -0.819051 18 1 0 -0.265218 1.164956 -1.866113 19 1 0 -0.218858 -1.171642 -1.828165 20 6 0 -1.626677 -1.154332 -0.153272 21 8 0 -2.021805 -2.281681 0.091319 22 6 0 -1.657395 1.176337 -0.182117 23 8 0 -2.081434 2.301939 0.014411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3227751 0.7510574 0.5628327 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.1541359468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.61D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004236 -0.001531 -0.004042 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.510165855 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0106 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 -0.029045878 -0.029775833 0.019944734 2 6 -0.035557775 -0.041036457 0.051412514 3 6 -0.041534156 0.023084779 0.024577703 4 6 -0.022551128 0.011404214 0.003562023 5 1 -0.001757560 0.000613511 0.028942497 6 1 0.000771375 0.005601823 -0.007149949 7 1 0.002055997 -0.000588254 0.015502657 8 1 0.005187618 -0.002525350 -0.010548472 9 1 0.007593175 -0.012396325 -0.010377091 10 1 0.001987886 0.014705147 -0.014441362 11 6 0.047393212 -0.058905750 -0.083705501 12 1 -0.015919765 0.003031767 0.028043889 13 6 0.013196569 0.068456245 -0.094648105 14 1 -0.013566457 -0.007515485 0.028449842 15 8 0.013419913 -0.001684301 0.010682992 16 6 0.028012976 -0.023895780 0.007036047 17 6 0.065604287 0.043314191 -0.032694779 18 1 -0.011487032 0.005261453 0.012649141 19 1 -0.013869874 0.000331304 0.002055182 20 6 -0.011833780 -0.020294147 0.008218226 21 8 0.011155121 0.035530995 -0.000087563 22 6 -0.006053301 0.025661491 0.007618679 23 8 0.006798578 -0.038379239 0.004956695 ------------------------------------------------------------------- Cartesian Forces: Max 0.094648105 RMS 0.028413526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055608657 RMS 0.014825403 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 --- -0.05983 -0.00829 0.00067 0.00486 0.00583 Eigenvalues --- 0.00953 0.01244 0.01345 0.01863 0.02169 Eigenvalues --- 0.02300 0.02522 0.02660 0.02831 0.02997 Eigenvalues --- 0.03423 0.03775 0.03866 0.04153 0.04268 Eigenvalues --- 0.04427 0.04672 0.04828 0.05462 0.05801 Eigenvalues --- 0.06107 0.06958 0.07116 0.07367 0.07968 Eigenvalues --- 0.08523 0.08732 0.10149 0.10559 0.11955 Eigenvalues --- 0.13465 0.14060 0.16380 0.17627 0.18966 Eigenvalues --- 0.19086 0.20413 0.20723 0.22481 0.24806 Eigenvalues --- 0.25036 0.26011 0.27305 0.27694 0.28408 Eigenvalues --- 0.28761 0.28975 0.29068 0.29351 0.29453 Eigenvalues --- 0.29575 0.29586 0.29870 0.30341 0.31264 Eigenvalues --- 0.44152 0.75046 0.75849 Eigenvectors required to have negative eigenvalues: R7 R11 R15 A9 R6 1 0.61719 0.51688 0.17083 -0.14607 -0.13820 D67 R19 A39 D73 A15 1 0.13218 -0.12606 -0.12339 0.11696 -0.11641 RFO step: Lambda0=3.118259229D-02 Lambda=-1.16507689D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03555388 RMS(Int)= 0.00286236 Iteration 2 RMS(Cart)= 0.00466021 RMS(Int)= 0.00038923 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00038921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88664 0.03056 0.00000 -0.00023 -0.00015 2.88649 R2 2.89429 0.01710 0.00000 0.01438 0.01413 2.90842 R3 2.10331 -0.02170 0.00000 -0.01002 -0.01002 2.09329 R4 2.10949 -0.00858 0.00000 -0.00600 -0.00600 2.10349 R5 2.10550 -0.01398 0.00000 -0.01131 -0.01131 2.09419 R6 2.79057 -0.03485 0.00000 -0.07662 -0.07641 2.71416 R7 4.00959 0.00021 0.00000 0.23579 0.23547 4.24506 R8 2.89809 0.01828 0.00000 0.01238 0.01213 2.91022 R9 2.10714 -0.01345 0.00000 -0.00977 -0.00977 2.09737 R10 2.84833 -0.03938 0.00000 -0.04273 -0.04237 2.80596 R11 3.74766 -0.02201 0.00000 -0.04631 -0.04624 3.70142 R12 2.10510 -0.01352 0.00000 -0.00942 -0.00942 2.09568 R13 2.10412 -0.01195 0.00000 -0.01027 -0.01027 2.09386 R14 2.10536 -0.01255 0.00000 -0.00955 -0.00955 2.09580 R15 2.85419 -0.05561 0.00000 -0.02226 -0.02151 2.83268 R16 2.10512 -0.01264 0.00000 -0.01004 -0.01004 2.09508 R17 2.69379 -0.02125 0.00000 -0.00377 -0.00360 2.69019 R18 2.67935 -0.01929 0.00000 -0.02218 -0.02213 2.65722 R19 2.82989 -0.01601 0.00000 -0.04724 -0.04787 2.78203 R20 2.10064 -0.01294 0.00000 -0.00959 -0.00959 2.09106 R21 2.88629 -0.01452 0.00000 -0.00256 -0.00270 2.88358 R22 2.09330 -0.01252 0.00000 -0.01568 -0.01568 2.07762 R23 2.85706 -0.01165 0.00000 -0.02607 -0.02601 2.83105 R24 2.30428 -0.03651 0.00000 -0.01056 -0.01056 2.29371 R25 2.30315 -0.03871 0.00000 -0.01165 -0.01165 2.29151 A1 1.92721 -0.00776 0.00000 0.01068 0.01053 1.93773 A2 1.90945 0.00586 0.00000 -0.00037 -0.00065 1.90880 A3 1.89906 0.00372 0.00000 -0.01238 -0.01215 1.88691 A4 1.93526 -0.00021 0.00000 0.00908 0.00932 1.94458 A5 1.91986 0.00499 0.00000 -0.00535 -0.00553 1.91432 A6 1.87186 -0.00640 0.00000 -0.00247 -0.00250 1.86936 A7 1.92382 -0.00155 0.00000 0.00818 0.00705 1.93087 A8 1.92672 -0.02562 0.00000 0.02548 0.02486 1.95158 A9 1.32787 0.04919 0.00000 -0.01459 -0.01388 1.31399 A10 1.95918 0.02203 0.00000 0.04114 0.04010 1.99928 A11 1.83764 0.00724 0.00000 -0.00518 -0.00530 1.83234 A12 2.36842 -0.04353 0.00000 -0.05699 -0.05702 2.31140 A13 1.91779 -0.00430 0.00000 0.00280 0.00277 1.92056 A14 1.89323 -0.01859 0.00000 -0.00094 -0.00117 1.89207 A15 1.57772 0.04528 0.00000 0.02935 0.03013 1.60785 A16 1.92667 0.01885 0.00000 0.01179 0.01177 1.93844 A17 1.84550 0.00007 0.00000 -0.00620 -0.00667 1.83883 A18 2.26064 -0.03694 0.00000 -0.03048 -0.03074 2.22990 A19 1.90869 0.00230 0.00000 -0.00461 -0.00501 1.90368 A20 1.92664 -0.00249 0.00000 0.00161 0.00184 1.92848 A21 1.92338 0.00204 0.00000 -0.00116 -0.00114 1.92224 A22 1.91105 0.00504 0.00000 0.00479 0.00508 1.91614 A23 1.92053 -0.00481 0.00000 0.00150 0.00144 1.92197 A24 1.87333 -0.00216 0.00000 -0.00198 -0.00205 1.87128 A25 1.92182 0.01421 0.00000 0.01433 0.01348 1.93530 A26 1.94701 0.01539 0.00000 0.03454 0.03447 1.98148 A27 1.92839 -0.00204 0.00000 0.00729 0.00634 1.93473 A28 1.92300 0.02291 0.00000 0.00368 0.00381 1.92681 A29 1.94087 0.01013 0.00000 0.03076 0.03062 1.97150 A30 1.92015 -0.00522 0.00000 0.00053 -0.00009 1.92006 A31 1.92221 -0.00003 0.00000 -0.00665 -0.00670 1.91552 A32 1.83306 0.00869 0.00000 0.03299 0.03263 1.86568 A33 1.91712 -0.00325 0.00000 -0.01688 -0.01728 1.89985 A34 1.99375 -0.01018 0.00000 -0.02983 -0.02969 1.96406 A35 1.94450 0.00411 0.00000 0.01190 0.01200 1.95650 A36 1.83819 -0.00165 0.00000 -0.00151 -0.00108 1.83712 A37 1.93376 0.00295 0.00000 0.00634 0.00582 1.93959 A38 1.78069 0.00253 0.00000 -0.02980 -0.03046 1.75022 A39 1.55461 0.00335 0.00000 -0.04411 -0.04321 1.51140 A40 2.31765 -0.00792 0.00000 0.00273 0.00321 2.32086 A41 1.97285 0.00862 0.00000 0.03272 0.03127 2.00413 A42 1.85900 -0.00202 0.00000 0.01007 0.00997 1.86897 A43 1.96118 -0.00113 0.00000 0.02995 0.02885 1.99003 A44 1.90040 0.00159 0.00000 -0.00198 -0.00202 1.89838 A45 2.13808 -0.00802 0.00000 -0.00796 -0.00797 2.13011 A46 2.24462 0.00643 0.00000 0.00979 0.00977 2.25440 A47 1.90479 0.00207 0.00000 -0.00010 -0.00042 1.90437 A48 2.14291 -0.00816 0.00000 -0.00108 -0.00092 2.14198 A49 2.23546 0.00610 0.00000 0.00119 0.00135 2.23681 D1 -3.10939 0.00319 0.00000 0.03152 0.03124 -3.07815 D2 0.99949 -0.00585 0.00000 -0.04477 -0.04542 0.95407 D3 -1.33907 0.02732 0.00000 0.01971 0.01961 -1.31946 D4 -0.97481 0.00175 0.00000 0.04959 0.04950 -0.92531 D5 3.13407 -0.00729 0.00000 -0.02670 -0.02716 3.10691 D6 0.79551 0.02588 0.00000 0.03778 0.03787 0.83338 D7 1.06509 -0.00053 0.00000 0.03939 0.03935 1.10444 D8 -1.10922 -0.00957 0.00000 -0.03690 -0.03731 -1.14652 D9 2.83542 0.02359 0.00000 0.02759 0.02772 2.86314 D10 0.03819 -0.00552 0.00000 0.03260 0.03228 0.07047 D11 2.14181 0.00062 0.00000 0.03659 0.03651 2.17832 D12 -2.07511 -0.00232 0.00000 0.03443 0.03441 -2.04070 D13 -2.08116 -0.00754 0.00000 0.01979 0.01946 -2.06170 D14 0.02246 -0.00140 0.00000 0.02378 0.02369 0.04615 D15 2.08873 -0.00434 0.00000 0.02161 0.02159 2.11032 D16 2.13444 -0.00263 0.00000 0.02059 0.02029 2.15473 D17 -2.04512 0.00350 0.00000 0.02458 0.02452 -2.02061 D18 0.02114 0.00056 0.00000 0.02242 0.02242 0.04356 D19 -1.01962 -0.00776 0.00000 0.02271 0.02345 -0.99618 D20 3.12975 -0.02384 0.00000 -0.00140 -0.00074 3.12902 D21 3.10963 -0.00267 0.00000 -0.03606 -0.03705 3.07258 D22 0.97582 -0.01875 0.00000 -0.06017 -0.06123 0.91459 D23 0.56468 0.02201 0.00000 0.00535 0.00522 0.56990 D24 -1.56913 0.00593 0.00000 -0.01876 -0.01896 -1.58809 D25 1.57267 -0.01129 0.00000 0.00956 0.00977 1.58244 D26 -2.73180 -0.00151 0.00000 0.03095 0.03168 -2.70012 D27 -0.63318 -0.00374 0.00000 0.02921 0.02969 -0.60349 D28 -2.83343 -0.00392 0.00000 0.01602 0.01533 -2.81810 D29 -0.85472 0.00585 0.00000 0.03741 0.03725 -0.81747 D30 1.24390 0.00362 0.00000 0.03566 0.03526 1.27916 D31 -0.26121 -0.02268 0.00000 -0.01132 -0.01151 -0.27271 D32 1.71750 -0.01291 0.00000 0.01007 0.01041 1.72791 D33 -2.46706 -0.01514 0.00000 0.00833 0.00842 -2.45864 D34 -3.13338 0.00032 0.00000 0.00820 0.00848 -3.12490 D35 1.03669 -0.00119 0.00000 0.00610 0.00620 1.04289 D36 -1.01836 0.00128 0.00000 0.00477 0.00479 -1.01357 D37 -1.02573 0.00926 0.00000 0.02372 0.02388 -1.00185 D38 -3.13883 0.00775 0.00000 0.02163 0.02159 -3.11724 D39 1.08930 0.01022 0.00000 0.02029 0.02018 1.10948 D40 1.28377 -0.01645 0.00000 0.00335 0.00361 1.28738 D41 -0.82934 -0.01797 0.00000 0.00125 0.00133 -0.82801 D42 -2.88439 -0.01550 0.00000 -0.00008 -0.00008 -2.88447 D43 -3.10905 0.02182 0.00000 0.01690 0.01719 -3.09186 D44 1.02644 0.00367 0.00000 -0.02658 -0.02670 0.99974 D45 -1.00690 0.01630 0.00000 0.02688 0.02708 -0.97982 D46 3.12859 -0.00185 0.00000 -0.01659 -0.01682 3.11177 D47 1.31422 -0.00296 0.00000 -0.00595 -0.00592 1.30829 D48 -0.83348 -0.02112 0.00000 -0.04942 -0.04982 -0.88330 D49 -0.89738 0.00904 0.00000 0.03299 0.03310 -0.86428 D50 -2.99031 0.00090 0.00000 0.00881 0.00932 -2.98099 D51 1.10779 0.00731 0.00000 0.03658 0.03636 1.14416 D52 -2.83139 -0.00024 0.00000 0.02185 0.02183 -2.80956 D53 1.35887 -0.00838 0.00000 -0.00233 -0.00195 1.35692 D54 -0.82621 -0.00198 0.00000 0.02544 0.02509 -0.80112 D55 1.10305 0.01089 0.00000 0.04669 0.04622 1.14927 D56 -0.98988 0.00275 0.00000 0.02251 0.02244 -0.96744 D57 3.10822 0.00916 0.00000 0.05029 0.04948 -3.12548 D58 0.00012 0.00276 0.00000 0.00613 0.00623 0.00635 D59 2.14612 0.02741 0.00000 0.04771 0.04770 2.19382 D60 -2.14383 -0.02479 0.00000 -0.04161 -0.04172 -2.18555 D61 0.00217 -0.00014 0.00000 -0.00003 -0.00025 0.00192 D62 -0.01130 -0.00259 0.00000 -0.01179 -0.01197 -0.02326 D63 3.11786 -0.00201 0.00000 -0.02355 -0.02363 3.09424 D64 0.00054 0.00165 0.00000 0.00827 0.00837 0.00892 D65 -3.13508 0.00039 0.00000 0.00800 0.00819 -3.12689 D66 -0.38332 -0.00001 0.00000 -0.01284 -0.01316 -0.39649 D67 -2.02678 -0.00696 0.00000 0.04146 0.04206 -1.98472 D68 2.09439 -0.00963 0.00000 -0.02452 -0.02456 2.06983 D69 1.69131 0.00344 0.00000 -0.00712 -0.00739 1.68392 D70 0.04785 -0.00351 0.00000 0.04718 0.04784 0.09568 D71 -2.11417 -0.00618 0.00000 -0.01880 -0.01879 -2.13295 D72 -2.49419 0.00823 0.00000 0.00608 0.00563 -2.48856 D73 2.14554 0.00127 0.00000 0.06038 0.06085 2.20639 D74 -0.01647 -0.00139 0.00000 -0.00560 -0.00577 -0.02225 D75 -1.99183 -0.00435 0.00000 -0.02512 -0.02485 -2.01669 D76 1.14338 -0.00307 0.00000 -0.02485 -0.02466 1.11872 D77 0.01033 -0.00005 0.00000 -0.00135 -0.00137 0.00896 D78 -3.13764 0.00124 0.00000 -0.00108 -0.00118 -3.13882 D79 2.11509 0.00549 0.00000 0.01546 0.01563 2.13071 D80 -1.03288 0.00677 0.00000 0.01573 0.01582 -1.01707 D81 2.19554 -0.00388 0.00000 -0.02349 -0.02392 2.17163 D82 -0.93263 -0.00438 0.00000 -0.01063 -0.01099 -0.94363 D83 0.01753 0.00248 0.00000 0.01078 0.01104 0.02857 D84 -3.11064 0.00199 0.00000 0.02364 0.02396 -3.08668 D85 -2.15169 -0.00620 0.00000 -0.05652 -0.05659 -2.20828 D86 1.00332 -0.00670 0.00000 -0.04365 -0.04367 0.95965 Item Value Threshold Converged? Maximum Force 0.055609 0.000450 NO RMS Force 0.014825 0.000300 NO Maximum Displacement 0.138294 0.001800 NO RMS Displacement 0.038360 0.001200 NO Predicted change in Energy=-2.757753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044682 1.110641 1.173770 2 6 0 0.475578 0.962900 1.185466 3 6 0 -0.189528 3.452512 0.902157 4 6 0 -1.454845 2.590163 1.066456 5 1 0 -1.465437 0.512879 0.341492 6 1 0 -1.441566 0.679251 2.120033 7 1 0 -2.129291 2.744213 0.199716 8 1 0 -2.011120 2.898554 1.973741 9 1 0 -0.466006 4.525631 0.840416 10 1 0 0.763820 -0.107091 1.197147 11 6 0 0.705127 3.197631 2.059484 12 1 0 1.609275 3.837900 2.008804 13 6 0 1.080948 1.755325 2.219129 14 1 0 2.184302 1.652255 2.252848 15 8 0 -1.772663 2.229748 -2.353752 16 6 0 0.053620 2.871927 -0.952658 17 6 0 -0.038481 1.402632 -0.956648 18 1 0 1.037300 3.228361 -1.312877 19 1 0 0.893906 0.882343 -1.218759 20 6 0 -1.204984 1.037130 -1.822709 21 8 0 -1.669678 -0.058684 -2.060439 22 6 0 -1.072094 3.347363 -1.866542 23 8 0 -1.369461 4.486023 -2.158869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527466 0.000000 3 C 2.507872 2.592451 0.000000 4 C 1.539069 2.527584 1.540022 0.000000 5 H 1.107719 2.163874 3.253265 2.200180 0.000000 6 H 1.113117 2.151585 3.277469 2.182152 1.786465 7 H 2.189455 3.306073 2.181236 1.108984 2.332306 8 H 2.184168 3.248354 2.184802 1.108022 2.941675 9 H 3.479676 3.701175 1.109881 2.185162 4.165329 10 H 2.180390 1.108197 3.696846 3.494959 2.467002 11 C 2.863886 2.410523 1.484849 2.453692 3.856259 12 H 3.895986 3.198247 2.146831 3.440014 4.825925 13 C 2.454932 1.436270 2.495790 2.907896 3.399010 14 H 3.447331 2.129379 3.271141 3.940887 4.274583 15 O 3.771706 4.380131 3.821310 3.453799 3.210353 16 C 2.971547 2.897242 1.958709 2.536075 3.089897 17 C 2.374106 2.246390 2.771278 2.740304 2.124389 18 H 3.873344 3.419000 2.541993 3.504184 4.046538 19 H 3.087789 2.441677 3.503981 3.695333 2.852611 20 C 3.001664 3.446580 3.780228 3.289622 2.241972 21 O 3.495432 4.022642 4.826626 4.103658 2.477432 22 C 3.774543 4.170816 2.907864 3.053248 3.614475 23 O 4.754489 5.196262 3.439516 3.742231 4.695411 6 7 8 9 10 6 H 0.000000 7 H 2.902525 0.000000 8 H 2.295888 1.784643 0.000000 9 H 4.169386 2.520012 2.513798 0.000000 10 H 2.516701 4.182690 4.163808 4.806438 0.000000 11 C 3.309713 3.420270 2.734008 2.149713 3.415883 12 H 4.392843 4.294860 3.740436 2.478890 4.115402 13 C 2.744237 3.919383 3.305764 3.459554 2.147932 14 H 3.756501 4.900491 4.385514 4.156367 2.495510 15 O 4.746411 2.629079 4.385357 4.145014 4.950096 16 C 4.060153 2.471715 3.581574 2.493965 3.741738 17 C 3.458019 2.740164 3.836178 3.628407 2.749870 18 H 4.942430 3.542546 4.494830 2.929080 4.183330 19 H 4.079609 3.823395 4.764068 4.400353 2.613907 20 C 3.966014 2.803333 4.304392 4.450614 3.782190 21 O 4.251226 3.629845 5.013626 5.556953 4.066463 22 C 4.811249 2.398098 3.978815 3.013848 4.968906 23 O 5.727627 3.028888 4.473281 3.132652 6.075396 11 12 13 14 15 11 C 0.000000 12 H 1.109052 0.000000 13 C 1.498991 2.158816 0.000000 14 H 2.147914 2.273161 1.108671 0.000000 15 O 5.152950 5.749395 5.411045 6.100150 0.000000 16 C 3.098958 3.481870 3.516026 4.037658 2.389721 17 C 3.587760 4.176067 3.385716 3.912025 2.375586 18 H 3.388820 3.425238 3.827115 4.063757 3.158566 19 H 4.017844 4.434437 3.551924 3.782849 3.195981 20 C 4.836084 5.517686 4.698696 5.336273 1.423589 21 O 5.763423 6.518714 5.401043 6.031991 2.309450 22 C 4.312147 4.738003 4.884965 5.517869 1.406141 23 O 4.874256 5.163567 5.712100 6.334250 2.300289 16 17 18 19 20 16 C 0.000000 17 C 1.472185 0.000000 18 H 1.106539 2.148835 0.000000 19 H 2.176083 1.099431 2.352280 0.000000 20 C 2.389049 1.498126 3.176360 2.189532 0.000000 21 O 3.575670 2.452468 4.323337 2.857607 1.213780 22 C 1.525927 2.382907 2.184090 3.218866 2.314468 23 O 2.466862 3.567092 2.844278 4.358113 3.469138 21 22 23 21 O 0.000000 22 C 3.463503 0.000000 23 O 4.555675 1.212612 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134224 -1.110015 0.963074 2 6 0 1.793051 -1.168518 -0.413762 3 6 0 1.223886 1.281607 0.213725 4 6 0 0.844893 0.344293 1.375394 5 1 0 0.209279 -1.719470 0.953889 6 1 0 1.827015 -1.577407 1.698340 7 1 0 -0.228159 0.470899 1.625145 8 1 0 1.425733 0.606548 2.281794 9 1 0 1.037535 2.337441 0.500645 10 1 0 1.939064 -2.219825 -0.732406 11 6 0 2.654774 1.063115 -0.117331 12 1 0 2.985682 1.755954 -0.917625 13 6 0 2.976414 -0.356807 -0.474183 14 1 0 3.477353 -0.395478 -1.462472 15 8 0 -2.381219 0.014754 0.186978 16 6 0 -0.344350 0.742830 -0.828817 17 6 0 -0.369453 -0.729131 -0.834218 18 1 0 -0.256342 1.161435 -1.849333 19 1 0 -0.203925 -1.190059 -1.818542 20 6 0 -1.644882 -1.149991 -0.170486 21 8 0 -2.044452 -2.267658 0.083340 22 6 0 -1.655828 1.164450 -0.172527 23 8 0 -2.060531 2.287774 0.039100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3274880 0.7478500 0.5632291 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.7291411455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.55D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004029 -0.001300 -0.003771 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.537276203 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023255734 -0.023262897 0.014255184 2 6 -0.036087435 -0.038720754 0.050768713 3 6 -0.042731857 0.018432892 0.024222052 4 6 -0.015535673 0.006954791 0.001449481 5 1 -0.001958630 0.001136572 0.021844464 6 1 0.000757912 0.004385907 -0.005754541 7 1 0.001417529 -0.000282262 0.011883909 8 1 0.004103180 -0.001608920 -0.007923751 9 1 0.007063184 -0.009449707 -0.009976416 10 1 0.004002544 0.011884982 -0.014572027 11 6 0.044699597 -0.048912298 -0.072866896 12 1 -0.013592115 0.004684606 0.025796815 13 6 0.016459717 0.060083342 -0.084042465 14 1 -0.011220954 -0.007144925 0.026665244 15 8 0.009492356 -0.001222967 0.009046301 16 6 0.025236048 -0.019002571 0.005116642 17 6 0.052559067 0.036442434 -0.031425348 18 1 -0.008835893 0.006099111 0.012093051 19 1 -0.010595511 -0.001933986 0.003297207 20 6 -0.010557590 -0.015009967 0.011106887 21 8 0.008759493 0.024535308 -0.001431437 22 6 -0.004774454 0.019008207 0.008429205 23 8 0.004595221 -0.027096898 0.002017727 ------------------------------------------------------------------- Cartesian Forces: Max 0.084042465 RMS 0.024818602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043903715 RMS 0.012004436 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 --- -0.05789 -0.00689 0.00064 0.00533 0.00625 Eigenvalues --- 0.00954 0.01232 0.01343 0.01871 0.02179 Eigenvalues --- 0.02285 0.02525 0.02659 0.02840 0.02995 Eigenvalues --- 0.03409 0.03772 0.03875 0.04148 0.04264 Eigenvalues --- 0.04429 0.04680 0.04824 0.05501 0.05790 Eigenvalues --- 0.06097 0.06949 0.07113 0.07356 0.07967 Eigenvalues --- 0.08514 0.08718 0.10142 0.10554 0.11933 Eigenvalues --- 0.13442 0.14046 0.16670 0.17612 0.18997 Eigenvalues --- 0.19072 0.20405 0.20837 0.22569 0.24818 Eigenvalues --- 0.25061 0.26004 0.27314 0.27708 0.28406 Eigenvalues --- 0.28758 0.28980 0.29067 0.29350 0.29463 Eigenvalues --- 0.29579 0.29587 0.29876 0.30364 0.31398 Eigenvalues --- 0.43968 0.75046 0.75894 Eigenvectors required to have negative eigenvalues: R7 R11 R15 A9 D67 1 0.60179 0.54285 0.17365 -0.14150 0.13442 A15 A39 R19 D73 D31 1 -0.12107 -0.11923 -0.11761 0.11700 0.11607 RFO step: Lambda0=2.536438458D-02 Lambda=-9.49758546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02340369 RMS(Int)= 0.00238834 Iteration 2 RMS(Cart)= 0.00400888 RMS(Int)= 0.00045723 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00045722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88649 0.02342 0.00000 0.00992 0.00956 2.89605 R2 2.90842 0.01338 0.00000 0.01156 0.01118 2.91960 R3 2.09329 -0.01628 0.00000 -0.01136 -0.01136 2.08193 R4 2.10349 -0.00686 0.00000 -0.00850 -0.00850 2.09499 R5 2.09419 -0.01059 0.00000 -0.00913 -0.00913 2.08506 R6 2.71416 -0.02283 0.00000 -0.04329 -0.04316 2.67099 R7 4.24506 0.00098 0.00000 0.05592 0.05577 4.30083 R8 2.91022 0.01460 0.00000 -0.00697 -0.00686 2.90336 R9 2.09737 -0.01034 0.00000 -0.01049 -0.01049 2.08688 R10 2.80596 -0.03021 0.00000 -0.08234 -0.08183 2.72412 R11 3.70142 -0.01926 0.00000 0.22915 0.22900 3.93042 R12 2.09568 -0.01019 0.00000 -0.00909 -0.00909 2.08659 R13 2.09386 -0.00900 0.00000 -0.00587 -0.00587 2.08799 R14 2.09580 -0.00956 0.00000 -0.00849 -0.00849 2.08731 R15 2.83268 -0.04390 0.00000 -0.01846 -0.01766 2.81502 R16 2.09508 -0.00970 0.00000 -0.00857 -0.00857 2.08651 R17 2.69019 -0.01531 0.00000 -0.01759 -0.01763 2.67256 R18 2.65722 -0.01431 0.00000 -0.00337 -0.00320 2.65402 R19 2.78203 -0.01148 0.00000 -0.05520 -0.05560 2.72643 R20 2.09106 -0.00983 0.00000 -0.01208 -0.01208 2.07898 R21 2.88358 -0.01105 0.00000 -0.02143 -0.02128 2.86231 R22 2.07762 -0.00885 0.00000 -0.00841 -0.00841 2.06922 R23 2.83105 -0.00915 0.00000 -0.00539 -0.00558 2.82547 R24 2.29371 -0.02523 0.00000 -0.00717 -0.00717 2.28654 R25 2.29151 -0.02706 0.00000 -0.00783 -0.00783 2.28368 A1 1.93773 -0.00692 0.00000 0.00190 0.00105 1.93879 A2 1.90880 0.00489 0.00000 0.00624 0.00667 1.91547 A3 1.88691 0.00320 0.00000 -0.00365 -0.00357 1.88334 A4 1.94458 0.00029 0.00000 0.00052 0.00079 1.94537 A5 1.91432 0.00369 0.00000 -0.00147 -0.00129 1.91304 A6 1.86936 -0.00495 0.00000 -0.00387 -0.00399 1.86537 A7 1.93087 -0.00026 0.00000 0.00348 0.00327 1.93414 A8 1.95158 -0.01772 0.00000 0.00935 0.00928 1.96086 A9 1.31399 0.03883 0.00000 0.02442 0.02568 1.33967 A10 1.99928 0.01827 0.00000 0.02198 0.02148 2.02075 A11 1.83234 0.00569 0.00000 -0.00446 -0.00503 1.82732 A12 2.31140 -0.03813 0.00000 -0.04637 -0.04707 2.26432 A13 1.92056 -0.00326 0.00000 0.02197 0.02046 1.94102 A14 1.89207 -0.01211 0.00000 0.03554 0.03470 1.92677 A15 1.60785 0.03614 0.00000 -0.01324 -0.01224 1.59561 A16 1.93844 0.01526 0.00000 0.03756 0.03563 1.97407 A17 1.83883 -0.00053 0.00000 -0.01900 -0.01881 1.82002 A18 2.22990 -0.03184 0.00000 -0.05935 -0.05974 2.17016 A19 1.90368 0.00333 0.00000 0.01094 0.01059 1.91427 A20 1.92848 -0.00238 0.00000 0.00463 0.00488 1.93336 A21 1.92224 0.00124 0.00000 -0.00594 -0.00605 1.91619 A22 1.91614 0.00382 0.00000 0.00381 0.00363 1.91976 A23 1.92197 -0.00472 0.00000 -0.01266 -0.01236 1.90961 A24 1.87128 -0.00141 0.00000 -0.00113 -0.00117 1.87011 A25 1.93530 0.01184 0.00000 0.02520 0.02466 1.95997 A26 1.98148 0.01269 0.00000 0.01328 0.01329 1.99477 A27 1.93473 -0.00123 0.00000 0.00436 0.00362 1.93835 A28 1.92681 0.01873 0.00000 0.03027 0.02969 1.95649 A29 1.97150 0.00931 0.00000 0.01701 0.01642 1.98791 A30 1.92006 -0.00376 0.00000 0.01001 0.00919 1.92925 A31 1.91552 0.00044 0.00000 -0.00683 -0.00688 1.90864 A32 1.86568 0.00708 0.00000 -0.01794 -0.01835 1.84733 A33 1.89985 -0.00327 0.00000 -0.03589 -0.03564 1.86421 A34 1.96406 -0.00966 0.00000 -0.01555 -0.01483 1.94923 A35 1.95650 0.00436 0.00000 0.03428 0.03360 1.99010 A36 1.83712 -0.00095 0.00000 0.00976 0.00934 1.84646 A37 1.93959 0.00273 0.00000 0.02620 0.02509 1.96468 A38 1.75022 0.00166 0.00000 0.02505 0.02474 1.77496 A39 1.51140 0.00240 0.00000 -0.01217 -0.01217 1.49923 A40 2.32086 -0.00754 0.00000 -0.03622 -0.03647 2.28439 A41 2.00413 0.00833 0.00000 0.01591 0.01561 2.01974 A42 1.86897 -0.00142 0.00000 0.00296 0.00363 1.87260 A43 1.99003 -0.00070 0.00000 0.00730 0.00659 1.99662 A44 1.89838 0.00081 0.00000 -0.00220 -0.00257 1.89581 A45 2.13011 -0.00628 0.00000 -0.00153 -0.00135 2.12876 A46 2.25440 0.00548 0.00000 0.00372 0.00391 2.25830 A47 1.90437 0.00105 0.00000 -0.00355 -0.00340 1.90097 A48 2.14198 -0.00588 0.00000 -0.00706 -0.00715 2.13484 A49 2.23681 0.00483 0.00000 0.01059 0.01051 2.24733 D1 -3.07815 0.00279 0.00000 0.00259 0.00237 -3.07578 D2 0.95407 -0.00728 0.00000 -0.03742 -0.03750 0.91657 D3 -1.31946 0.02197 0.00000 0.00520 0.00500 -1.31446 D4 -0.92531 0.00187 0.00000 0.00883 0.00875 -0.91656 D5 3.10691 -0.00820 0.00000 -0.03117 -0.03112 3.07578 D6 0.83338 0.02105 0.00000 0.01145 0.01137 0.84476 D7 1.10444 0.00040 0.00000 0.00557 0.00559 1.11003 D8 -1.14652 -0.00967 0.00000 -0.03444 -0.03428 -1.18080 D9 2.86314 0.01958 0.00000 0.00818 0.00822 2.87136 D10 0.07047 -0.00459 0.00000 -0.02923 -0.02889 0.04157 D11 2.17832 0.00078 0.00000 -0.01462 -0.01435 2.16397 D12 -2.04070 -0.00165 0.00000 -0.01685 -0.01655 -2.05725 D13 -2.06170 -0.00618 0.00000 -0.03893 -0.03877 -2.10048 D14 0.04615 -0.00081 0.00000 -0.02432 -0.02422 0.02192 D15 2.11032 -0.00324 0.00000 -0.02655 -0.02643 2.08389 D16 2.15473 -0.00259 0.00000 -0.03351 -0.03349 2.12123 D17 -2.02061 0.00279 0.00000 -0.01890 -0.01895 -2.03955 D18 0.04356 0.00035 0.00000 -0.02113 -0.02115 0.02241 D19 -0.99618 -0.00367 0.00000 0.04080 0.04136 -0.95481 D20 3.12902 -0.01971 0.00000 -0.00759 -0.00755 3.12146 D21 3.07258 -0.00328 0.00000 0.00930 0.00946 3.08204 D22 0.91459 -0.01931 0.00000 -0.03908 -0.03946 0.87513 D23 0.56990 0.01987 0.00000 0.06544 0.06577 0.63567 D24 -1.58809 0.00383 0.00000 0.01705 0.01685 -1.57124 D25 1.58244 -0.00987 0.00000 -0.00468 -0.00474 1.57770 D26 -2.70012 -0.00095 0.00000 0.00984 0.00938 -2.69074 D27 -0.60349 -0.00302 0.00000 -0.00938 -0.00928 -0.61277 D28 -2.81810 -0.00359 0.00000 0.00463 0.00464 -2.81346 D29 -0.81747 0.00533 0.00000 0.01915 0.01876 -0.79871 D30 1.27916 0.00326 0.00000 -0.00007 0.00010 1.27926 D31 -0.27271 -0.02010 0.00000 -0.03903 -0.03805 -0.31076 D32 1.72791 -0.01119 0.00000 -0.02451 -0.02393 1.70399 D33 -2.45864 -0.01325 0.00000 -0.04373 -0.04259 -2.50123 D34 -3.12490 -0.00011 0.00000 -0.02672 -0.02666 3.13163 D35 1.04289 -0.00165 0.00000 -0.04168 -0.04181 1.00109 D36 -1.01357 0.00059 0.00000 -0.03500 -0.03517 -1.04874 D37 -1.00185 0.00898 0.00000 0.05550 0.05638 -0.94547 D38 -3.11724 0.00744 0.00000 0.04054 0.04123 -3.07601 D39 1.10948 0.00968 0.00000 0.04723 0.04787 1.15735 D40 1.28738 -0.01325 0.00000 -0.00442 -0.00441 1.28298 D41 -0.82801 -0.01480 0.00000 -0.01938 -0.01955 -0.84756 D42 -2.88447 -0.01255 0.00000 -0.01270 -0.01291 -2.89738 D43 -3.09186 0.01836 0.00000 -0.00024 -0.00095 -3.09281 D44 0.99974 0.00053 0.00000 -0.03682 -0.03772 0.96201 D45 -0.97982 0.01592 0.00000 0.07332 0.07448 -0.90534 D46 3.11177 -0.00191 0.00000 0.03674 0.03771 -3.13370 D47 1.30829 -0.00198 0.00000 0.02115 0.02116 1.32945 D48 -0.88330 -0.01981 0.00000 -0.01543 -0.01562 -0.89891 D49 -0.86428 0.00787 0.00000 0.00230 0.00165 -0.86263 D50 -2.98099 0.00035 0.00000 -0.00807 -0.00850 -2.98949 D51 1.14416 0.00585 0.00000 -0.00494 -0.00549 1.13866 D52 -2.80956 0.00018 0.00000 -0.01381 -0.01343 -2.82299 D53 1.35692 -0.00735 0.00000 -0.02418 -0.02359 1.33333 D54 -0.80112 -0.00184 0.00000 -0.02105 -0.02058 -0.82170 D55 1.14927 0.01040 0.00000 0.01372 0.01356 1.16282 D56 -0.96744 0.00287 0.00000 0.00335 0.00341 -0.96403 D57 -3.12548 0.00838 0.00000 0.00648 0.00641 -3.11907 D58 0.00635 0.00181 0.00000 -0.00288 -0.00333 0.00303 D59 2.19382 0.02435 0.00000 0.04756 0.04752 2.24134 D60 -2.18555 -0.02298 0.00000 -0.05055 -0.05079 -2.23634 D61 0.00192 -0.00043 0.00000 -0.00011 0.00005 0.00197 D62 -0.02326 -0.00256 0.00000 0.00584 0.00578 -0.01749 D63 3.09424 -0.00193 0.00000 0.00564 0.00545 3.09969 D64 0.00892 0.00159 0.00000 -0.00456 -0.00438 0.00454 D65 -3.12689 0.00096 0.00000 -0.00027 -0.00016 -3.12705 D66 -0.39649 -0.00048 0.00000 0.00496 0.00573 -0.39076 D67 -1.98472 -0.00552 0.00000 0.00388 0.00448 -1.98025 D68 2.06983 -0.00964 0.00000 -0.02014 -0.01947 2.05036 D69 1.68392 0.00253 0.00000 -0.03060 -0.03077 1.65315 D70 0.09568 -0.00251 0.00000 -0.03168 -0.03202 0.06366 D71 -2.13295 -0.00663 0.00000 -0.05570 -0.05596 -2.18892 D72 -2.48856 0.00769 0.00000 0.02673 0.02702 -2.46154 D73 2.20639 0.00265 0.00000 0.02565 0.02577 2.23216 D74 -0.02225 -0.00146 0.00000 0.00163 0.00183 -0.02042 D75 -2.01669 -0.00298 0.00000 0.02526 0.02533 -1.99136 D76 1.11872 -0.00235 0.00000 0.02060 0.02068 1.13940 D77 0.00896 0.00002 0.00000 0.00175 0.00151 0.01047 D78 -3.13882 0.00064 0.00000 -0.00291 -0.00313 3.14123 D79 2.13071 0.00623 0.00000 0.06385 0.06407 2.19478 D80 -1.01707 0.00685 0.00000 0.05918 0.05942 -0.95765 D81 2.17163 -0.00386 0.00000 0.00635 0.00603 2.17766 D82 -0.94363 -0.00432 0.00000 0.00668 0.00650 -0.93713 D83 0.02857 0.00251 0.00000 -0.00444 -0.00456 0.02401 D84 -3.08668 0.00204 0.00000 -0.00412 -0.00410 -3.09078 D85 -2.20828 -0.00684 0.00000 -0.03328 -0.03343 -2.24171 D86 0.95965 -0.00730 0.00000 -0.03296 -0.03297 0.92668 Item Value Threshold Converged? Maximum Force 0.043904 0.000450 NO RMS Force 0.012004 0.000300 NO Maximum Displacement 0.125228 0.001800 NO RMS Displacement 0.026194 0.001200 NO Predicted change in Energy=-2.205345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061238 1.108148 1.193363 2 6 0 0.463387 0.952788 1.190178 3 6 0 -0.211287 3.468909 0.968425 4 6 0 -1.468557 2.595418 1.097981 5 1 0 -1.497344 0.517310 0.372094 6 1 0 -1.445837 0.677009 2.139535 7 1 0 -2.136047 2.764071 0.234723 8 1 0 -2.027864 2.888989 2.004529 9 1 0 -0.474347 4.538436 0.888062 10 1 0 0.748953 -0.112983 1.190606 11 6 0 0.706367 3.191388 2.044968 12 1 0 1.601016 3.838266 2.010303 13 6 0 1.087606 1.756859 2.170789 14 1 0 2.185991 1.649471 2.204398 15 8 0 -1.763052 2.215389 -2.365810 16 6 0 0.071375 2.860798 -1.000393 17 6 0 -0.017512 1.420862 -0.984533 18 1 0 1.053061 3.245518 -1.314417 19 1 0 0.907274 0.884988 -1.222431 20 6 0 -1.188383 1.038505 -1.832123 21 8 0 -1.650573 -0.057545 -2.053758 22 6 0 -1.052690 3.333371 -1.898933 23 8 0 -1.356257 4.463644 -2.200150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532523 0.000000 3 C 2.519168 2.614426 0.000000 4 C 1.544985 2.537547 1.536391 0.000000 5 H 1.101708 2.168724 3.274369 2.201426 0.000000 6 H 1.108621 2.149993 3.269605 2.183036 1.775389 7 H 2.194604 3.309183 2.177111 1.104174 2.339818 8 H 2.182602 3.258585 2.170201 1.104915 2.927654 9 H 3.493498 3.718534 1.104331 2.192678 4.181172 10 H 2.183566 1.103365 3.715020 3.501623 2.472464 11 C 2.861738 2.408534 1.441544 2.445865 3.847797 12 H 3.899812 3.208238 2.122823 3.435008 4.828283 13 C 2.448207 1.413428 2.462502 2.896216 3.384339 14 H 3.443795 2.116926 3.253449 3.933789 4.266859 15 O 3.792920 4.381352 3.885410 3.496999 3.232676 16 C 3.027732 2.931344 2.079890 2.616294 3.136325 17 C 2.435238 2.275900 2.836563 2.796780 2.201532 18 H 3.915045 3.446349 2.619132 3.549768 4.097805 19 H 3.124244 2.454040 3.567587 3.735567 2.908587 20 C 3.028957 3.445286 3.834664 3.329863 2.285973 21 O 3.499993 4.001589 4.862202 4.123688 2.497737 22 C 3.809723 4.184289 2.991333 3.114324 3.644926 23 O 4.781456 5.208794 3.512879 3.792169 4.712738 6 7 8 9 10 6 H 0.000000 7 H 2.908699 0.000000 8 H 2.291252 1.777504 0.000000 9 H 4.173799 2.517235 2.525983 0.000000 10 H 2.518265 4.185018 4.169534 4.819097 0.000000 11 C 3.311046 3.396895 2.751200 2.132382 3.413299 12 H 4.392444 4.274602 3.750991 2.461056 4.124352 13 C 2.754158 3.892912 3.318963 3.438351 2.138166 14 H 3.760328 4.878726 4.396923 4.142012 2.489798 15 O 4.771308 2.683831 4.429868 4.200595 4.937569 16 C 4.114611 2.531319 3.665673 2.584288 3.755391 17 C 3.514716 2.789082 3.889910 3.665321 2.769725 18 H 4.977100 3.577993 4.542534 2.975824 4.200851 19 H 4.108918 3.862130 4.800451 4.439678 2.616058 20 C 3.996378 2.854382 4.341534 4.489852 3.770423 21 O 4.262064 3.665289 5.029324 5.582191 4.035678 22 C 4.849748 2.459726 4.047895 3.090955 4.966742 23 O 5.760165 3.070053 4.539815 3.212540 6.072450 11 12 13 14 15 11 C 0.000000 12 H 1.104559 0.000000 13 C 1.489647 2.149791 0.000000 14 H 2.142945 2.273916 1.104134 0.000000 15 O 5.148356 5.753352 5.377475 6.066466 0.000000 16 C 3.128374 3.515614 3.508248 4.026115 2.376140 17 C 3.582825 4.175227 3.360094 3.882907 2.363495 18 H 3.377661 3.421311 3.789981 4.026532 3.177592 19 H 4.004465 4.433249 3.508079 3.736671 3.194985 20 C 4.822532 5.512136 4.660414 5.296526 1.414257 21 O 5.736748 6.501290 5.351306 5.980386 2.297011 22 C 4.320740 4.751758 4.860956 5.491985 1.404448 23 O 4.888156 5.183095 5.692473 6.314042 2.290759 16 17 18 19 20 16 C 0.000000 17 C 1.442764 0.000000 18 H 1.100149 2.141103 0.000000 19 H 2.156816 1.094982 2.366816 0.000000 20 C 2.366330 1.495173 3.187945 2.187937 0.000000 21 O 3.548438 2.448635 4.332030 2.849922 1.209987 22 C 1.514669 2.359113 2.187136 3.208379 2.299845 23 O 2.458996 3.539560 2.841332 4.345836 3.448942 21 22 23 21 O 0.000000 22 C 3.446702 0.000000 23 O 4.533123 1.208470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160175 -1.113636 0.977357 2 6 0 1.792074 -1.175797 -0.417443 3 6 0 1.281333 1.297647 0.258162 4 6 0 0.887210 0.347347 1.399256 5 1 0 0.238817 -1.717389 0.995864 6 1 0 1.866141 -1.581720 1.692583 7 1 0 -0.177137 0.488134 1.657223 8 1 0 1.476269 0.592507 2.301333 9 1 0 1.086724 2.350267 0.529576 10 1 0 1.923271 -2.222083 -0.742233 11 6 0 2.644812 1.060201 -0.145066 12 1 0 2.977300 1.760811 -0.931608 13 6 0 2.934033 -0.350195 -0.527404 14 1 0 3.421880 -0.390995 -1.517077 15 8 0 -2.381574 0.002755 0.205392 16 6 0 -0.385281 0.737859 -0.853134 17 6 0 -0.391218 -0.704893 -0.854716 18 1 0 -0.267767 1.186372 -1.850809 19 1 0 -0.217505 -1.179780 -1.825949 20 6 0 -1.643982 -1.144921 -0.167330 21 8 0 -2.024902 -2.263589 0.092574 22 6 0 -1.674779 1.154699 -0.176628 23 8 0 -2.087805 2.268834 0.043631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3207153 0.7422492 0.5634838 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.7852069919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.52D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000770 -0.004178 -0.001225 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.559100315 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0099 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 -0.016820738 -0.016586308 0.010304263 2 6 -0.038946919 -0.037019287 0.047711984 3 6 -0.042553456 0.017991812 0.026938046 4 6 -0.010520666 0.003807685 -0.000809344 5 1 -0.001860912 0.000234333 0.016272508 6 1 0.000727543 0.003341825 -0.004310230 7 1 0.000444661 -0.000422674 0.008829253 8 1 0.002966815 -0.000724730 -0.006258371 9 1 0.006549887 -0.007059472 -0.010758002 10 1 0.005126429 0.009497430 -0.013947643 11 6 0.043292716 -0.039847670 -0.063465332 12 1 -0.011362600 0.005058523 0.024002134 13 6 0.018680229 0.051991362 -0.071405595 14 1 -0.008613285 -0.007396417 0.024623605 15 8 0.006552751 -0.000732768 0.007712469 16 6 0.020315924 -0.018020398 -0.002436332 17 6 0.046354913 0.030205432 -0.030520605 18 1 -0.006747119 0.007279041 0.013070198 19 1 -0.008214107 -0.003674869 0.005286680 20 6 -0.010580542 -0.011492656 0.012012861 21 8 0.006918765 0.017384761 -0.002525045 22 6 -0.005639154 0.015171951 0.009208856 23 8 0.003928865 -0.018986905 0.000463641 ------------------------------------------------------------------- Cartesian Forces: Max 0.071405595 RMS 0.022050883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032952255 RMS 0.009674598 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05946 -0.00715 0.00085 0.00544 0.00714 Eigenvalues --- 0.00953 0.01243 0.01340 0.01849 0.02146 Eigenvalues --- 0.02277 0.02538 0.02660 0.02833 0.02994 Eigenvalues --- 0.03359 0.03766 0.03827 0.04146 0.04258 Eigenvalues --- 0.04405 0.04706 0.04822 0.05481 0.05778 Eigenvalues --- 0.06089 0.06936 0.07111 0.07345 0.07959 Eigenvalues --- 0.08470 0.08705 0.10153 0.10550 0.11917 Eigenvalues --- 0.13430 0.14016 0.16901 0.17614 0.19023 Eigenvalues --- 0.19195 0.20414 0.20936 0.22615 0.24817 Eigenvalues --- 0.25079 0.26015 0.27316 0.27758 0.28400 Eigenvalues --- 0.28752 0.28983 0.29070 0.29349 0.29465 Eigenvalues --- 0.29586 0.29588 0.29883 0.30387 0.31591 Eigenvalues --- 0.43793 0.75047 0.75898 Eigenvectors required to have negative eigenvalues: R7 R11 R15 A9 D67 1 0.59833 0.55701 0.17271 -0.13863 0.13195 A15 D73 A39 R19 D31 1 -0.12115 0.12053 -0.11999 -0.11321 0.11294 RFO step: Lambda0=1.586871583D-02 Lambda=-7.98507905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.02505374 RMS(Int)= 0.00297942 Iteration 2 RMS(Cart)= 0.00494897 RMS(Int)= 0.00054523 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00054521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89605 0.01770 0.00000 0.00664 0.00630 2.90235 R2 2.91960 0.01110 0.00000 0.01291 0.01253 2.93213 R3 2.08193 -0.01152 0.00000 -0.00729 -0.00729 2.07463 R4 2.09499 -0.00523 0.00000 -0.00757 -0.00757 2.08741 R5 2.08506 -0.00785 0.00000 -0.00789 -0.00789 2.07717 R6 2.67099 -0.01289 0.00000 -0.01119 -0.01111 2.65989 R7 4.30083 0.00195 0.00000 0.03221 0.03210 4.33293 R8 2.90336 0.01131 0.00000 -0.00881 -0.00873 2.89462 R9 2.08688 -0.00762 0.00000 -0.00958 -0.00958 2.07730 R10 2.72412 -0.01806 0.00000 -0.04604 -0.04551 2.67861 R11 3.93042 -0.01370 0.00000 0.23721 0.23703 4.16745 R12 2.08659 -0.00724 0.00000 -0.00640 -0.00640 2.08018 R13 2.08799 -0.00683 0.00000 -0.00488 -0.00488 2.08311 R14 2.08731 -0.00700 0.00000 -0.00758 -0.00758 2.07973 R15 2.81502 -0.03287 0.00000 -0.02185 -0.02111 2.79391 R16 2.08651 -0.00710 0.00000 -0.00709 -0.00709 2.07943 R17 2.67256 -0.01097 0.00000 -0.01664 -0.01682 2.65574 R18 2.65402 -0.01033 0.00000 0.00019 0.00030 2.65432 R19 2.72643 -0.00781 0.00000 -0.04585 -0.04602 2.68041 R20 2.07898 -0.00721 0.00000 -0.01089 -0.01089 2.06809 R21 2.86231 -0.00763 0.00000 -0.01943 -0.01918 2.84313 R22 2.06922 -0.00629 0.00000 -0.00613 -0.00613 2.06309 R23 2.82547 -0.00609 0.00000 0.00245 0.00222 2.82769 R24 2.28654 -0.01793 0.00000 -0.00605 -0.00605 2.28050 R25 2.28368 -0.01886 0.00000 -0.00589 -0.00589 2.27779 A1 1.93879 -0.00481 0.00000 0.00306 0.00222 1.94101 A2 1.91547 0.00381 0.00000 0.00531 0.00581 1.92128 A3 1.88334 0.00206 0.00000 -0.00159 -0.00158 1.88176 A4 1.94537 0.00011 0.00000 0.00050 0.00071 1.94608 A5 1.91304 0.00271 0.00000 -0.00190 -0.00166 1.91138 A6 1.86537 -0.00374 0.00000 -0.00582 -0.00595 1.85942 A7 1.93414 0.00013 0.00000 0.00385 0.00365 1.93779 A8 1.96086 -0.01154 0.00000 0.00509 0.00523 1.96609 A9 1.33967 0.03101 0.00000 0.03530 0.03664 1.37631 A10 2.02075 0.01446 0.00000 0.01959 0.01906 2.03981 A11 1.82732 0.00432 0.00000 -0.00220 -0.00287 1.82445 A12 2.26432 -0.03295 0.00000 -0.05179 -0.05265 2.21168 A13 1.94102 -0.00179 0.00000 0.02208 0.02044 1.96145 A14 1.92677 -0.00750 0.00000 0.03428 0.03329 1.96006 A15 1.59561 0.02849 0.00000 -0.00972 -0.00877 1.58684 A16 1.97407 0.01266 0.00000 0.03824 0.03573 2.00980 A17 1.82002 -0.00127 0.00000 -0.01913 -0.01891 1.80110 A18 2.17016 -0.02800 0.00000 -0.06913 -0.06942 2.10074 A19 1.91427 0.00308 0.00000 0.01536 0.01493 1.92920 A20 1.93336 -0.00183 0.00000 0.00317 0.00340 1.93677 A21 1.91619 0.00075 0.00000 -0.00666 -0.00673 1.90947 A22 1.91976 0.00292 0.00000 0.00444 0.00418 1.92394 A23 1.90961 -0.00394 0.00000 -0.01440 -0.01399 1.89561 A24 1.87011 -0.00114 0.00000 -0.00272 -0.00277 1.86734 A25 1.95997 0.01012 0.00000 0.02705 0.02638 1.98634 A26 1.99477 0.00975 0.00000 0.00999 0.00981 2.00459 A27 1.93835 -0.00024 0.00000 0.01254 0.01158 1.94993 A28 1.95649 0.01509 0.00000 0.03249 0.03153 1.98802 A29 1.98791 0.00775 0.00000 0.01541 0.01446 2.00237 A30 1.92925 -0.00255 0.00000 0.01564 0.01465 1.94390 A31 1.90864 0.00078 0.00000 -0.00405 -0.00412 1.90452 A32 1.84733 0.00548 0.00000 -0.02165 -0.02203 1.82530 A33 1.86421 -0.00382 0.00000 -0.04228 -0.04179 1.82242 A34 1.94923 -0.00884 0.00000 -0.02262 -0.02187 1.92736 A35 1.99010 0.00484 0.00000 0.04064 0.03951 2.02962 A36 1.84646 -0.00054 0.00000 0.01148 0.01076 1.85723 A37 1.96468 0.00276 0.00000 0.03115 0.02939 1.99407 A38 1.77496 0.00181 0.00000 0.03166 0.03130 1.80626 A39 1.49923 0.00139 0.00000 -0.01039 -0.01048 1.48875 A40 2.28439 -0.00779 0.00000 -0.04650 -0.04684 2.23755 A41 2.01974 0.00771 0.00000 0.02059 0.02019 2.03993 A42 1.87260 -0.00112 0.00000 -0.00017 0.00062 1.87322 A43 1.99662 -0.00002 0.00000 0.00817 0.00733 2.00394 A44 1.89581 0.00035 0.00000 -0.00242 -0.00279 1.89302 A45 2.12876 -0.00456 0.00000 0.00021 0.00039 2.12915 A46 2.25830 0.00422 0.00000 0.00227 0.00245 2.26076 A47 1.90097 0.00048 0.00000 -0.00478 -0.00442 1.89654 A48 2.13484 -0.00419 0.00000 -0.00593 -0.00611 2.12873 A49 2.24733 0.00372 0.00000 0.01069 0.01051 2.25784 D1 -3.07578 0.00263 0.00000 0.00089 0.00070 -3.07508 D2 0.91657 -0.00752 0.00000 -0.03405 -0.03402 0.88255 D3 -1.31446 0.01789 0.00000 0.00993 0.00978 -1.30468 D4 -0.91656 0.00214 0.00000 0.00736 0.00727 -0.90929 D5 3.07578 -0.00801 0.00000 -0.02758 -0.02745 3.04834 D6 0.84476 0.01740 0.00000 0.01640 0.01636 0.86112 D7 1.11003 0.00088 0.00000 0.00239 0.00241 1.11245 D8 -1.18080 -0.00927 0.00000 -0.03255 -0.03231 -1.21311 D9 2.87136 0.01614 0.00000 0.01143 0.01150 2.88286 D10 0.04157 -0.00353 0.00000 -0.03614 -0.03568 0.00590 D11 2.16397 0.00098 0.00000 -0.01829 -0.01796 2.14602 D12 -2.05725 -0.00107 0.00000 -0.02385 -0.02348 -2.08073 D13 -2.10048 -0.00508 0.00000 -0.04553 -0.04529 -2.14576 D14 0.02192 -0.00056 0.00000 -0.02767 -0.02757 -0.00564 D15 2.08389 -0.00261 0.00000 -0.03323 -0.03309 2.05080 D16 2.12123 -0.00224 0.00000 -0.03742 -0.03732 2.08391 D17 -2.03955 0.00228 0.00000 -0.01956 -0.01960 -2.05915 D18 0.02241 0.00023 0.00000 -0.02512 -0.02512 -0.00271 D19 -0.95481 -0.00049 0.00000 0.04318 0.04362 -0.91120 D20 3.12146 -0.01627 0.00000 -0.01876 -0.01880 3.10267 D21 3.08204 -0.00294 0.00000 0.01492 0.01513 3.09717 D22 0.87513 -0.01873 0.00000 -0.04703 -0.04729 0.82785 D23 0.63567 0.01818 0.00000 0.07362 0.07394 0.70961 D24 -1.57124 0.00240 0.00000 0.01168 0.01153 -1.55971 D25 1.57770 -0.00869 0.00000 -0.01108 -0.01131 1.56640 D26 -2.69074 -0.00050 0.00000 0.00853 0.00791 -2.68283 D27 -0.61277 -0.00232 0.00000 -0.00862 -0.00861 -0.62137 D28 -2.81346 -0.00311 0.00000 0.00029 0.00030 -2.81315 D29 -0.79871 0.00508 0.00000 0.01990 0.01952 -0.77919 D30 1.27926 0.00326 0.00000 0.00275 0.00300 1.28226 D31 -0.31076 -0.01757 0.00000 -0.04452 -0.04344 -0.35420 D32 1.70399 -0.00939 0.00000 -0.02492 -0.02422 1.67976 D33 -2.50123 -0.01120 0.00000 -0.04206 -0.04074 -2.54197 D34 3.13163 -0.00044 0.00000 -0.02864 -0.02853 3.10310 D35 1.00109 -0.00207 0.00000 -0.04552 -0.04558 0.95551 D36 -1.04874 -0.00006 0.00000 -0.03628 -0.03640 -1.08513 D37 -0.94547 0.00911 0.00000 0.06382 0.06469 -0.88078 D38 -3.07601 0.00748 0.00000 0.04694 0.04764 -3.02837 D39 1.15735 0.00950 0.00000 0.05618 0.05682 1.21418 D40 1.28298 -0.01052 0.00000 -0.00698 -0.00699 1.27599 D41 -0.84756 -0.01215 0.00000 -0.02386 -0.02404 -0.87160 D42 -2.89738 -0.01014 0.00000 -0.01462 -0.01486 -2.91224 D43 -3.09281 0.01481 0.00000 0.00529 0.00448 -3.08833 D44 0.96201 -0.00229 0.00000 -0.04488 -0.04583 0.91618 D45 -0.90534 0.01614 0.00000 0.09052 0.09186 -0.81348 D46 -3.13370 -0.00096 0.00000 0.04035 0.04155 -3.09216 D47 1.32945 -0.00085 0.00000 0.03107 0.03117 1.36062 D48 -0.89891 -0.01794 0.00000 -0.01911 -0.01914 -0.91805 D49 -0.86263 0.00680 0.00000 0.00375 0.00307 -0.85956 D50 -2.98949 0.00022 0.00000 -0.01012 -0.01057 -3.00006 D51 1.13866 0.00490 0.00000 -0.00614 -0.00669 1.13197 D52 -2.82299 0.00069 0.00000 -0.01393 -0.01336 -2.83635 D53 1.33333 -0.00588 0.00000 -0.02780 -0.02700 1.30633 D54 -0.82170 -0.00120 0.00000 -0.02382 -0.02312 -0.84483 D55 1.16282 0.00921 0.00000 0.01458 0.01439 1.17721 D56 -0.96403 0.00264 0.00000 0.00071 0.00074 -0.96330 D57 -3.11907 0.00731 0.00000 0.00469 0.00462 -3.11445 D58 0.00303 0.00125 0.00000 -0.00250 -0.00290 0.00012 D59 2.24134 0.02161 0.00000 0.05677 0.05689 2.29823 D60 -2.23634 -0.02083 0.00000 -0.05948 -0.05976 -2.29610 D61 0.00197 -0.00047 0.00000 -0.00021 0.00003 0.00201 D62 -0.01749 -0.00237 0.00000 0.00204 0.00202 -0.01547 D63 3.09969 -0.00184 0.00000 0.00436 0.00421 3.10390 D64 0.00454 0.00159 0.00000 -0.00097 -0.00078 0.00376 D65 -3.12705 0.00119 0.00000 0.00081 0.00096 -3.12610 D66 -0.39076 0.00026 0.00000 0.00603 0.00704 -0.38372 D67 -1.98025 -0.00386 0.00000 -0.00205 -0.00139 -1.98164 D68 2.05036 -0.00896 0.00000 -0.02935 -0.02862 2.02174 D69 1.65315 0.00177 0.00000 -0.03747 -0.03764 1.61551 D70 0.06366 -0.00234 0.00000 -0.04555 -0.04607 0.01760 D71 -2.18892 -0.00745 0.00000 -0.07285 -0.07330 -2.26221 D72 -2.46154 0.00801 0.00000 0.03675 0.03732 -2.42421 D73 2.23216 0.00389 0.00000 0.02868 0.02890 2.26106 D74 -0.02042 -0.00121 0.00000 0.00138 0.00167 -0.01875 D75 -1.99136 -0.00197 0.00000 0.03009 0.03010 -1.96125 D76 1.13940 -0.00159 0.00000 0.02802 0.02806 1.16746 D77 0.01047 -0.00015 0.00000 -0.00021 -0.00054 0.00994 D78 3.14123 0.00022 0.00000 -0.00228 -0.00257 3.13866 D79 2.19478 0.00731 0.00000 0.07889 0.07925 2.27403 D80 -0.95765 0.00768 0.00000 0.07682 0.07721 -0.88044 D81 2.17766 -0.00356 0.00000 0.00526 0.00506 2.18272 D82 -0.93713 -0.00398 0.00000 0.00276 0.00270 -0.93443 D83 0.02401 0.00223 0.00000 -0.00210 -0.00228 0.02173 D84 -3.09078 0.00181 0.00000 -0.00460 -0.00464 -3.09542 D85 -2.24171 -0.00721 0.00000 -0.03613 -0.03628 -2.27800 D86 0.92668 -0.00762 0.00000 -0.03863 -0.03865 0.88804 Item Value Threshold Converged? Maximum Force 0.032952 0.000450 NO RMS Force 0.009675 0.000300 NO Maximum Displacement 0.120274 0.001800 NO RMS Displacement 0.028284 0.001200 NO Predicted change in Energy=-2.225351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080887 1.105164 1.212135 2 6 0 0.445612 0.938437 1.182869 3 6 0 -0.239029 3.488456 1.032071 4 6 0 -1.483920 2.601195 1.128676 5 1 0 -1.539616 0.519197 0.404991 6 1 0 -1.449619 0.676068 2.160861 7 1 0 -2.148443 2.782832 0.270104 8 1 0 -2.045388 2.880351 2.035300 9 1 0 -0.490999 4.553787 0.932307 10 1 0 0.726183 -0.124305 1.173961 11 6 0 0.715860 3.186587 2.035195 12 1 0 1.597568 3.845084 2.021832 13 6 0 1.098764 1.761064 2.119821 14 1 0 2.191996 1.640794 2.154806 15 8 0 -1.752738 2.198352 -2.373600 16 6 0 0.095670 2.852901 -1.052991 17 6 0 0.012189 1.437522 -1.012670 18 1 0 1.071988 3.273649 -1.312712 19 1 0 0.927941 0.882782 -1.226108 20 6 0 -1.171076 1.037223 -1.836502 21 8 0 -1.631486 -0.060080 -2.037208 22 6 0 -1.032332 3.320372 -1.932001 23 8 0 -1.344197 4.442173 -2.243733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535857 0.000000 3 C 2.534014 2.644630 0.000000 4 C 1.551615 2.547704 1.531770 0.000000 5 H 1.097848 2.173014 3.301704 2.204889 0.000000 6 H 1.104612 2.148769 3.263315 2.184651 1.765159 7 H 2.200379 3.311201 2.173559 1.100785 2.347958 8 H 2.181548 3.271506 2.153878 1.102334 2.913547 9 H 3.509882 3.743097 1.099259 2.199334 4.201853 10 H 2.185990 1.099191 3.742166 3.509267 2.477752 11 C 2.870200 2.419436 1.417461 2.450203 3.854829 12 H 3.916235 3.237199 2.116577 3.441011 4.849497 13 C 2.450505 1.407551 2.440649 2.891097 3.382887 14 H 3.447796 2.118448 3.253348 3.935438 4.271389 15 O 3.808404 4.366761 3.943892 3.535602 3.253544 16 C 3.093488 2.964237 2.205320 2.705204 3.200945 17 C 2.501007 2.292887 2.906959 2.859692 2.293727 18 H 3.963843 3.474692 2.694980 3.597949 4.166292 19 H 3.166998 2.457419 3.640155 3.783520 2.980187 20 C 3.050727 3.426374 3.886639 3.366921 2.329907 21 O 3.495595 3.959832 4.894029 4.138476 2.511641 22 C 3.846440 4.190507 3.072997 3.176302 3.683130 23 O 4.811235 5.217392 3.586344 3.844719 4.737475 6 7 8 9 10 6 H 0.000000 7 H 2.915780 0.000000 8 H 2.286826 1.770889 0.000000 9 H 4.179115 2.514341 2.536357 0.000000 10 H 2.519659 4.187109 4.177495 4.839883 0.000000 11 C 3.317800 3.388628 2.778178 2.131222 3.421087 12 H 4.398562 4.269605 3.768557 2.459967 4.151415 13 C 2.770046 3.874250 3.338508 3.425906 2.141982 14 H 3.767240 4.867830 4.416583 4.144694 2.495244 15 O 4.792762 2.736306 4.470925 4.250774 4.911718 16 C 4.177962 2.606057 3.757981 2.679290 3.771023 17 C 3.576031 2.850211 3.950380 3.707727 2.780368 18 H 5.017135 3.621793 4.591503 3.020230 4.224833 19 H 4.143318 3.913180 4.844352 4.488699 2.610605 20 C 4.023299 2.905200 4.376345 4.527143 3.743211 21 O 4.266003 3.697714 5.040116 5.604150 3.984261 22 C 4.890603 2.526642 4.118177 3.165220 4.960361 23 O 5.796129 3.117627 4.608804 3.290536 6.067934 11 12 13 14 15 11 C 0.000000 12 H 1.100548 0.000000 13 C 1.478476 2.145122 0.000000 14 H 2.140738 2.286902 1.100385 0.000000 15 O 5.148598 5.766811 5.339767 6.031439 0.000000 16 C 3.167471 3.562956 3.502147 4.019172 2.364119 17 C 3.583834 4.185449 3.331339 3.850426 2.354987 18 H 3.367921 3.423735 3.751121 3.993033 3.203252 19 H 3.998574 4.446656 3.463495 3.688224 3.198985 20 C 4.813557 5.516902 4.618290 5.254054 1.405356 21 O 5.712736 6.492527 5.296388 5.923257 2.286564 22 C 4.337364 4.777499 4.836349 5.469851 1.404608 23 O 4.912184 5.215893 5.674240 6.300756 2.284405 16 17 18 19 20 16 C 0.000000 17 C 1.418412 0.000000 18 H 1.094386 2.141159 0.000000 19 H 2.145697 1.091739 2.396767 0.000000 20 C 2.348451 1.496347 3.210497 2.191416 0.000000 21 O 3.526644 2.448297 4.352863 2.845618 1.206787 22 C 1.504519 2.341221 2.194052 3.206681 2.289353 23 O 2.452931 3.518981 2.840809 4.343666 3.433583 21 22 23 21 O 0.000000 22 C 3.434750 0.000000 23 O 4.516135 1.205352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183711 -1.119160 0.993373 2 6 0 1.777398 -1.187476 -0.421450 3 6 0 1.335029 1.315744 0.308118 4 6 0 0.928208 0.349244 1.424672 5 1 0 0.266176 -1.719637 1.046542 6 1 0 1.906076 -1.586782 1.685967 7 1 0 -0.127886 0.502403 1.694739 8 1 0 1.526461 0.576714 2.322164 9 1 0 1.130412 2.364316 0.566962 10 1 0 1.894238 -2.229816 -0.750229 11 6 0 2.642218 1.058750 -0.176036 12 1 0 2.980365 1.772381 -0.942582 13 6 0 2.889882 -0.340605 -0.583907 14 1 0 3.366212 -0.391332 -1.574554 15 8 0 -2.377995 -0.011208 0.224848 16 6 0 -0.428594 0.737910 -0.883175 17 6 0 -0.410559 -0.680388 -0.883012 18 1 0 -0.274785 1.224485 -1.851301 19 1 0 -0.228641 -1.171815 -1.840769 20 6 0 -1.638964 -1.141627 -0.163753 21 8 0 -1.997396 -2.262594 0.103260 22 6 0 -1.694246 1.147000 -0.180076 23 8 0 -2.117500 2.251644 0.051209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3081850 0.7369044 0.5637385 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.0707686881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.49D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001141 -0.004280 -0.001355 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.581063100 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0097 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 -0.011133276 -0.010755221 0.006989576 2 6 -0.037879697 -0.029011150 0.047917385 3 6 -0.037668480 0.015128891 0.030741708 4 6 -0.006513042 0.001179464 -0.002428746 5 1 -0.001398612 -0.000037804 0.011478550 6 1 0.000623677 0.002486342 -0.002801736 7 1 -0.000042865 -0.000412927 0.006333222 8 1 0.001770530 -0.000078576 -0.004754930 9 1 0.005980252 -0.004943682 -0.010401582 10 1 0.006101019 0.007512584 -0.012831679 11 6 0.037182821 -0.031260377 -0.058092737 12 1 -0.009499693 0.004795175 0.021688507 13 6 0.016905976 0.039635660 -0.064128400 14 1 -0.006585780 -0.007196069 0.022077830 15 8 0.003974358 0.000067965 0.006591963 16 6 0.015897220 -0.014824821 -0.007399996 17 6 0.040108274 0.022272698 -0.028829673 18 1 -0.005247115 0.007692416 0.013022435 19 1 -0.006442267 -0.004412554 0.006562112 20 6 -0.008995372 -0.008186137 0.012816468 21 8 0.005310460 0.011431328 -0.003181137 22 6 -0.005796435 0.011635787 0.009315991 23 8 0.003348048 -0.012718994 -0.000685131 ------------------------------------------------------------------- Cartesian Forces: Max 0.064128400 RMS 0.019339703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027532898 RMS 0.007809384 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05958 -0.00635 0.00086 0.00562 0.00839 Eigenvalues --- 0.00961 0.01277 0.01369 0.01887 0.02194 Eigenvalues --- 0.02271 0.02538 0.02654 0.02821 0.02987 Eigenvalues --- 0.03399 0.03771 0.03819 0.04142 0.04255 Eigenvalues --- 0.04403 0.04703 0.04814 0.05437 0.05755 Eigenvalues --- 0.06063 0.06927 0.07108 0.07327 0.07951 Eigenvalues --- 0.08373 0.08683 0.10141 0.10555 0.11897 Eigenvalues --- 0.13426 0.13959 0.16907 0.17607 0.19063 Eigenvalues --- 0.19182 0.20427 0.20909 0.22621 0.24821 Eigenvalues --- 0.25088 0.26019 0.27307 0.27758 0.28401 Eigenvalues --- 0.28757 0.28982 0.29070 0.29348 0.29464 Eigenvalues --- 0.29585 0.29588 0.29887 0.30396 0.31634 Eigenvalues --- 0.43593 0.75047 0.75900 Eigenvectors required to have negative eigenvalues: R7 R11 R15 A9 D67 1 0.59971 0.55329 0.17690 -0.14146 0.13160 A15 D73 A39 D31 R6 1 -0.12083 0.12070 -0.12008 0.11272 -0.11105 RFO step: Lambda0=9.283667730D-03 Lambda=-6.64520485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.04081162 RMS(Int)= 0.00306800 Iteration 2 RMS(Cart)= 0.00505758 RMS(Int)= 0.00067643 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00067641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 0.01228 0.00000 -0.01479 -0.01500 2.88735 R2 2.93213 0.00805 0.00000 0.00950 0.00891 2.94104 R3 2.07463 -0.00783 0.00000 -0.00256 -0.00256 2.07208 R4 2.08741 -0.00358 0.00000 -0.00239 -0.00239 2.08503 R5 2.07717 -0.00560 0.00000 -0.00666 -0.00666 2.07051 R6 2.65989 -0.01207 0.00000 -0.02994 -0.02938 2.63050 R7 4.33293 0.00221 0.00000 0.23637 0.23609 4.56902 R8 2.89462 0.00815 0.00000 0.00437 0.00415 2.89878 R9 2.07730 -0.00522 0.00000 -0.00493 -0.00493 2.07237 R10 2.67861 -0.01324 0.00000 -0.01001 -0.00980 2.66881 R11 4.16745 -0.00972 0.00000 -0.06100 -0.06079 4.10666 R12 2.08018 -0.00499 0.00000 -0.00391 -0.00391 2.07627 R13 2.08311 -0.00483 0.00000 -0.00501 -0.00501 2.07810 R14 2.07973 -0.00501 0.00000 -0.00595 -0.00595 2.07379 R15 2.79391 -0.02374 0.00000 -0.01805 -0.01715 2.77677 R16 2.07943 -0.00505 0.00000 -0.00669 -0.00669 2.07274 R17 2.65574 -0.00700 0.00000 0.00870 0.00893 2.66467 R18 2.65432 -0.00713 0.00000 -0.01630 -0.01629 2.63804 R19 2.68041 -0.00420 0.00000 -0.02450 -0.02510 2.65531 R20 2.06809 -0.00482 0.00000 -0.00435 -0.00435 2.06374 R21 2.84313 -0.00525 0.00000 0.00369 0.00346 2.84659 R22 2.06309 -0.00445 0.00000 -0.00832 -0.00832 2.05477 R23 2.82769 -0.00477 0.00000 -0.02328 -0.02314 2.80454 R24 2.28050 -0.01190 0.00000 -0.00245 -0.00245 2.27805 R25 2.27779 -0.01252 0.00000 -0.00278 -0.00278 2.27501 A1 1.94101 -0.00310 0.00000 0.00984 0.00910 1.95010 A2 1.92128 0.00284 0.00000 0.00081 0.00067 1.92195 A3 1.88176 0.00115 0.00000 -0.01104 -0.01053 1.87123 A4 1.94608 0.00002 0.00000 0.00537 0.00572 1.95180 A5 1.91138 0.00174 0.00000 -0.00665 -0.00659 1.90478 A6 1.85942 -0.00257 0.00000 0.00057 0.00046 1.85988 A7 1.93779 0.00036 0.00000 0.01968 0.01800 1.95579 A8 1.96609 -0.00642 0.00000 0.04202 0.04151 2.00760 A9 1.37631 0.02417 0.00000 -0.00472 -0.00318 1.37313 A10 2.03981 0.01066 0.00000 0.02690 0.02316 2.06298 A11 1.82445 0.00296 0.00000 -0.00335 -0.00401 1.82044 A12 2.21168 -0.02753 0.00000 -0.08123 -0.08147 2.13021 A13 1.96145 -0.00101 0.00000 0.00533 0.00516 1.96662 A14 1.96006 -0.00413 0.00000 0.01394 0.01396 1.97402 A15 1.58684 0.02223 0.00000 0.04123 0.04313 1.62997 A16 2.00980 0.00999 0.00000 0.00647 0.00596 2.01576 A17 1.80110 -0.00155 0.00000 -0.01380 -0.01467 1.78643 A18 2.10074 -0.02427 0.00000 -0.04916 -0.05069 2.05005 A19 1.92920 0.00208 0.00000 0.00225 0.00154 1.93073 A20 1.93677 -0.00086 0.00000 -0.00053 -0.00037 1.93640 A21 1.90947 0.00030 0.00000 -0.00141 -0.00115 1.90831 A22 1.92394 0.00211 0.00000 0.00231 0.00282 1.92676 A23 1.89561 -0.00277 0.00000 -0.00142 -0.00150 1.89411 A24 1.86734 -0.00104 0.00000 -0.00139 -0.00150 1.86584 A25 1.98634 0.00803 0.00000 0.01419 0.01310 1.99944 A26 2.00459 0.00744 0.00000 0.02651 0.02519 2.02977 A27 1.94993 0.00045 0.00000 0.01770 0.01703 1.96695 A28 1.98802 0.01180 0.00000 0.00359 0.00312 1.99114 A29 2.00237 0.00598 0.00000 0.02511 0.02491 2.02728 A30 1.94390 -0.00158 0.00000 0.01547 0.01465 1.95855 A31 1.90452 0.00105 0.00000 -0.00408 -0.00411 1.90041 A32 1.82530 0.00365 0.00000 0.03284 0.03223 1.85754 A33 1.82242 -0.00373 0.00000 -0.02319 -0.02362 1.79880 A34 1.92736 -0.00748 0.00000 -0.03764 -0.03740 1.88996 A35 2.02962 0.00476 0.00000 0.02075 0.02062 2.05024 A36 1.85723 -0.00024 0.00000 -0.00139 -0.00063 1.85659 A37 1.99407 0.00232 0.00000 0.00692 0.00601 2.00008 A38 1.80626 0.00147 0.00000 -0.03320 -0.03417 1.77209 A39 1.48875 0.00071 0.00000 -0.04329 -0.04183 1.44691 A40 2.23755 -0.00740 0.00000 -0.00620 -0.00567 2.23188 A41 2.03993 0.00686 0.00000 0.04077 0.03881 2.07874 A42 1.87322 -0.00080 0.00000 0.00790 0.00745 1.88067 A43 2.00394 0.00033 0.00000 0.02925 0.02750 2.03144 A44 1.89302 0.00002 0.00000 -0.00158 -0.00150 1.89152 A45 2.12915 -0.00309 0.00000 -0.00735 -0.00742 2.12173 A46 2.26076 0.00308 0.00000 0.00872 0.00866 2.26941 A47 1.89654 -0.00007 0.00000 -0.00105 -0.00149 1.89505 A48 2.12873 -0.00275 0.00000 0.00347 0.00368 2.13241 A49 2.25784 0.00282 0.00000 -0.00247 -0.00225 2.25559 D1 -3.07508 0.00221 0.00000 0.02681 0.02696 -3.04812 D2 0.88255 -0.00737 0.00000 -0.06849 -0.06920 0.81335 D3 -1.30468 0.01386 0.00000 0.01911 0.01923 -1.28545 D4 -0.90929 0.00208 0.00000 0.04121 0.04133 -0.86796 D5 3.04834 -0.00749 0.00000 -0.05408 -0.05483 2.99351 D6 0.86112 0.01374 0.00000 0.03352 0.03360 0.89472 D7 1.11245 0.00119 0.00000 0.03612 0.03636 1.14881 D8 -1.21311 -0.00839 0.00000 -0.05918 -0.05980 -1.27290 D9 2.88286 0.01284 0.00000 0.02842 0.02863 2.91148 D10 0.00590 -0.00243 0.00000 0.03799 0.03740 0.04330 D11 2.14602 0.00111 0.00000 0.04213 0.04181 2.18783 D12 -2.08073 -0.00049 0.00000 0.03924 0.03903 -2.04169 D13 -2.14576 -0.00388 0.00000 0.02591 0.02559 -2.12017 D14 -0.00564 -0.00034 0.00000 0.03006 0.03000 0.02436 D15 2.05080 -0.00194 0.00000 0.02716 0.02722 2.07802 D16 2.08391 -0.00181 0.00000 0.02615 0.02573 2.10965 D17 -2.05915 0.00173 0.00000 0.03029 0.03015 -2.02901 D18 -0.00271 0.00013 0.00000 0.02739 0.02737 0.02466 D19 -0.91120 0.00182 0.00000 0.04570 0.04705 -0.86414 D20 3.10267 -0.01313 0.00000 -0.00471 -0.00343 3.09924 D21 3.09717 -0.00259 0.00000 -0.05270 -0.05362 3.04355 D22 0.82785 -0.01754 0.00000 -0.10310 -0.10410 0.72374 D23 0.70961 0.01645 0.00000 0.03472 0.03367 0.74328 D24 -1.55971 0.00150 0.00000 -0.01568 -0.01681 -1.57652 D25 1.56640 -0.00743 0.00000 -0.00009 0.00026 1.56666 D26 -2.68283 -0.00017 0.00000 0.03110 0.03187 -2.65096 D27 -0.62137 -0.00156 0.00000 0.03078 0.03125 -0.59012 D28 -2.81315 -0.00242 0.00000 0.01980 0.01881 -2.79434 D29 -0.77919 0.00484 0.00000 0.05098 0.05042 -0.72878 D30 1.28226 0.00344 0.00000 0.05066 0.04980 1.33206 D31 -0.35420 -0.01514 0.00000 -0.04410 -0.04367 -0.39787 D32 1.67976 -0.00788 0.00000 -0.01292 -0.01206 1.66770 D33 -2.54197 -0.00928 0.00000 -0.01323 -0.01268 -2.55465 D34 3.10310 -0.00022 0.00000 0.00316 0.00337 3.10647 D35 0.95551 -0.00200 0.00000 0.00070 0.00084 0.95635 D36 -1.08513 -0.00032 0.00000 0.00191 0.00194 -1.08319 D37 -0.88078 0.00924 0.00000 0.03003 0.03005 -0.85073 D38 -3.02837 0.00745 0.00000 0.02757 0.02752 -3.00085 D39 1.21418 0.00913 0.00000 0.02878 0.02862 1.24280 D40 1.27599 -0.00796 0.00000 -0.00021 -0.00029 1.27569 D41 -0.87160 -0.00975 0.00000 -0.00267 -0.00283 -0.87443 D42 -2.91224 -0.00807 0.00000 -0.00146 -0.00172 -2.91397 D43 -3.08833 0.01171 0.00000 0.01845 0.01851 -3.06982 D44 0.91618 -0.00415 0.00000 -0.04753 -0.04770 0.86848 D45 -0.81348 0.01562 0.00000 0.04569 0.04574 -0.76774 D46 -3.09216 -0.00024 0.00000 -0.02029 -0.02047 -3.11263 D47 1.36062 -0.00002 0.00000 -0.01638 -0.01662 1.34400 D48 -0.91805 -0.01588 0.00000 -0.08236 -0.08283 -1.00088 D49 -0.85956 0.00541 0.00000 0.03708 0.03690 -0.82266 D50 -3.00006 0.00005 0.00000 0.00899 0.00967 -2.99040 D51 1.13197 0.00367 0.00000 0.03568 0.03533 1.16730 D52 -2.83635 0.00082 0.00000 0.02239 0.02223 -2.81413 D53 1.30633 -0.00455 0.00000 -0.00570 -0.00501 1.30132 D54 -0.84483 -0.00092 0.00000 0.02100 0.02066 -0.82417 D55 1.17721 0.00763 0.00000 0.06581 0.06449 1.24170 D56 -0.96330 0.00226 0.00000 0.03773 0.03726 -0.92604 D57 -3.11445 0.00589 0.00000 0.06442 0.06292 -3.05153 D58 0.00012 0.00083 0.00000 0.00492 0.00467 0.00479 D59 2.29823 0.01873 0.00000 0.05866 0.05853 2.35675 D60 -2.29610 -0.01827 0.00000 -0.05787 -0.05833 -2.35443 D61 0.00201 -0.00037 0.00000 -0.00413 -0.00447 -0.00246 D62 -0.01547 -0.00210 0.00000 -0.01030 -0.01054 -0.02601 D63 3.10390 -0.00168 0.00000 -0.01960 -0.01977 3.08413 D64 0.00376 0.00145 0.00000 0.00708 0.00718 0.01094 D65 -3.12610 0.00133 0.00000 0.01113 0.01135 -3.11474 D66 -0.38372 0.00092 0.00000 -0.00685 -0.00730 -0.39102 D67 -1.98164 -0.00239 0.00000 0.04961 0.05057 -1.93107 D68 2.02174 -0.00791 0.00000 -0.03334 -0.03340 1.98834 D69 1.61551 0.00119 0.00000 -0.00296 -0.00350 1.61201 D70 0.01760 -0.00211 0.00000 0.05350 0.05437 0.07196 D71 -2.26221 -0.00763 0.00000 -0.02945 -0.02960 -2.29181 D72 -2.42421 0.00780 0.00000 0.02119 0.02055 -2.40366 D73 2.26106 0.00449 0.00000 0.07765 0.07842 2.33948 D74 -0.01875 -0.00102 0.00000 -0.00530 -0.00554 -0.02429 D75 -1.96125 -0.00078 0.00000 -0.02061 -0.02028 -1.98153 D76 1.16746 -0.00070 0.00000 -0.02500 -0.02479 1.14267 D77 0.00994 -0.00020 0.00000 -0.00093 -0.00089 0.00905 D78 3.13866 -0.00012 0.00000 -0.00532 -0.00540 3.13325 D79 2.27403 0.00770 0.00000 0.03081 0.03099 2.30502 D80 -0.88044 0.00778 0.00000 0.02642 0.02648 -0.85396 D81 2.18272 -0.00337 0.00000 -0.03848 -0.03907 2.14365 D82 -0.93443 -0.00372 0.00000 -0.02796 -0.02851 -0.96294 D83 0.02173 0.00194 0.00000 0.00978 0.01008 0.03181 D84 -3.09542 0.00159 0.00000 0.02029 0.02064 -3.07478 D85 -2.27800 -0.00708 0.00000 -0.07790 -0.07790 -2.35590 D86 0.88804 -0.00743 0.00000 -0.06738 -0.06734 0.82070 Item Value Threshold Converged? Maximum Force 0.027533 0.000450 NO RMS Force 0.007809 0.000300 NO Maximum Displacement 0.192333 0.001800 NO RMS Displacement 0.043641 0.001200 NO Predicted change in Energy=-2.286831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088213 1.080735 1.257104 2 6 0 0.430529 0.913585 1.262126 3 6 0 -0.264946 3.470352 0.994589 4 6 0 -1.503011 2.575969 1.137153 5 1 0 -1.532321 0.469394 0.462540 6 1 0 -1.464344 0.676557 2.212376 7 1 0 -2.184686 2.727670 0.288931 8 1 0 -2.048542 2.876373 2.043493 9 1 0 -0.520485 4.529751 0.872044 10 1 0 0.728495 -0.140733 1.251579 11 6 0 0.732715 3.192829 1.954888 12 1 0 1.599052 3.865535 1.920054 13 6 0 1.115788 1.782383 2.106685 14 1 0 2.203631 1.651084 2.155981 15 8 0 -1.734631 2.253862 -2.393900 16 6 0 0.111737 2.843174 -1.051714 17 6 0 0.018592 1.441168 -1.061197 18 1 0 1.086456 3.284773 -1.269785 19 1 0 0.919660 0.852303 -1.214858 20 6 0 -1.159534 1.071435 -1.884525 21 8 0 -1.640721 -0.011154 -2.107386 22 6 0 -1.013412 3.349389 -1.915936 23 8 0 -1.317768 4.483172 -2.182837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527920 0.000000 3 C 2.541054 2.663141 0.000000 4 C 1.556332 2.552981 1.533966 0.000000 5 H 1.096496 2.165508 3.300768 2.212153 0.000000 6 H 1.103349 2.133003 3.275187 2.182971 1.763368 7 H 2.202728 3.328267 2.175989 1.098715 2.357018 8 H 2.182877 3.257124 2.152725 1.099681 2.925653 9 H 3.516575 3.759421 1.096651 2.202931 4.204522 10 H 2.189164 1.095665 3.754051 3.517553 2.471057 11 C 2.874651 2.401288 1.412275 2.459202 3.843773 12 H 3.926323 3.242272 2.118288 3.449451 4.843927 13 C 2.464085 1.392002 2.447942 2.903080 3.382253 14 H 3.459698 2.118200 3.279091 3.953810 4.268662 15 O 3.888948 4.455423 3.888660 3.553272 3.374093 16 C 3.142723 3.029653 2.173153 2.733120 3.260478 17 C 2.594119 2.417823 2.902454 2.904444 2.381481 18 H 3.996516 3.530346 2.643504 3.605703 4.217262 19 H 3.192856 2.525560 3.624793 3.791083 2.995412 20 C 3.142452 3.529112 3.852841 3.392953 2.451558 21 O 3.580123 4.061875 4.861675 4.152011 2.616714 22 C 3.901355 4.256546 3.007655 3.187356 3.771045 23 O 4.843808 5.259873 3.497181 3.833285 4.811909 6 7 8 9 10 6 H 0.000000 7 H 2.902688 0.000000 8 H 2.282323 1.766107 0.000000 9 H 4.187417 2.521325 2.537895 0.000000 10 H 2.529751 4.200125 4.176360 4.849476 0.000000 11 C 3.350372 3.391609 2.800604 2.128478 3.406948 12 H 4.431640 4.274573 3.781352 2.456002 4.153903 13 C 2.809111 3.884703 3.348699 3.427792 2.139995 14 H 3.795646 4.888992 4.426620 4.166056 2.490899 15 O 4.876344 2.761273 4.491827 4.161756 5.009051 16 C 4.222859 2.661621 3.774680 2.635354 3.819587 17 C 3.674237 2.886584 3.996493 3.683391 2.890555 18 H 5.043294 3.666105 4.579608 2.952907 4.268431 19 H 4.178552 3.926238 4.850147 4.466856 2.665703 20 C 4.127158 2.918555 4.413327 4.468445 3.856053 21 O 4.377716 3.679591 5.072861 5.545426 4.112495 22 C 4.938656 2.572908 4.119747 3.067420 5.024772 23 O 5.816331 3.153248 4.580142 3.157551 6.112520 11 12 13 14 15 11 C 0.000000 12 H 1.097401 0.000000 13 C 1.469403 2.146602 0.000000 14 H 2.140329 2.307590 1.096847 0.000000 15 O 5.087378 5.685168 5.348126 6.047700 0.000000 16 C 3.089907 3.476886 3.479781 4.010786 2.357504 17 C 3.560205 4.154909 3.369829 3.894701 2.347415 18 H 3.245319 3.282546 3.695752 3.956373 3.207015 19 H 3.944654 4.401001 3.454875 3.694480 3.224868 20 C 4.777238 5.467322 4.648902 5.288909 1.410083 21 O 5.692167 6.461046 5.345419 5.976485 2.284996 22 C 4.249323 4.669711 4.813572 5.460230 1.395989 23 O 4.794813 5.071788 5.622851 6.264688 2.277751 16 17 18 19 20 16 C 0.000000 17 C 1.405128 0.000000 18 H 1.092082 2.140729 0.000000 19 H 2.154744 1.087335 2.438801 0.000000 20 C 2.334258 1.484099 3.212669 2.195341 0.000000 21 O 3.511800 2.440711 4.359152 2.845649 1.205490 22 C 1.506351 2.331720 2.197984 3.234767 2.282851 23 O 2.452044 3.506811 2.837273 4.373360 3.428408 21 22 23 21 O 0.000000 22 C 3.423947 0.000000 23 O 4.506546 1.203883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249459 -1.143265 1.007746 2 6 0 1.866474 -1.192108 -0.389195 3 6 0 1.275143 1.304307 0.325335 4 6 0 0.933849 0.315865 1.447633 5 1 0 0.360085 -1.783223 1.049831 6 1 0 1.984635 -1.580193 1.704875 7 1 0 -0.120028 0.418479 1.740869 8 1 0 1.537690 0.568489 2.331293 9 1 0 1.032479 2.341290 0.586917 10 1 0 2.004076 -2.220066 -0.742537 11 6 0 2.561516 1.100205 -0.220656 12 1 0 2.858565 1.838261 -0.976515 13 6 0 2.891346 -0.277015 -0.612603 14 1 0 3.375469 -0.323768 -1.595717 15 8 0 -2.384740 -0.005516 0.219050 16 6 0 -0.431815 0.718519 -0.885343 17 6 0 -0.440580 -0.686421 -0.906546 18 1 0 -0.253089 1.235496 -1.830560 19 1 0 -0.204989 -1.202828 -1.833972 20 6 0 -1.656552 -1.142304 -0.188123 21 8 0 -2.024586 -2.257829 0.082731 22 6 0 -1.687288 1.140249 -0.167690 23 8 0 -2.083698 2.248328 0.085990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997853 0.7344766 0.5638487 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.1671415611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.46D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004329 -0.001432 -0.003507 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.603158625 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008466913 -0.006645511 0.004732634 2 6 -0.031034630 -0.024804570 0.043541236 3 6 -0.033180776 0.012419849 0.029976937 4 6 -0.001903355 -0.000586954 -0.003094383 5 1 -0.001273629 0.000436696 0.007938345 6 1 0.000218478 0.001405956 -0.002315155 7 1 -0.000180707 -0.000189257 0.004411920 8 1 0.001148246 0.000354028 -0.003363917 9 1 0.005176929 -0.003690848 -0.009697799 10 1 0.005835379 0.005451264 -0.011463676 11 6 0.029976518 -0.025385208 -0.050225788 12 1 -0.007585462 0.005235676 0.019092157 13 6 0.013928669 0.031872334 -0.057600486 14 1 -0.005124556 -0.005983243 0.019792114 15 8 0.002212003 -0.000648401 0.006017613 16 6 0.014702390 -0.009492385 -0.008529393 17 6 0.032548700 0.016763993 -0.025037049 18 1 -0.004313858 0.006905646 0.012536634 19 1 -0.004952933 -0.004687671 0.006750045 20 6 -0.010184720 -0.006675683 0.012475236 21 8 0.004706106 0.007802956 -0.003461878 22 6 -0.005026573 0.008850248 0.009036757 23 8 0.002774693 -0.008708916 -0.001512103 ------------------------------------------------------------------- Cartesian Forces: Max 0.057600486 RMS 0.016630685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023340100 RMS 0.006322729 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 --- -0.05595 -0.00212 0.00112 0.00556 0.00955 Eigenvalues --- 0.01076 0.01333 0.01359 0.01900 0.02212 Eigenvalues --- 0.02282 0.02557 0.02647 0.02819 0.02977 Eigenvalues --- 0.03348 0.03759 0.03795 0.04126 0.04248 Eigenvalues --- 0.04388 0.04705 0.04802 0.05377 0.05724 Eigenvalues --- 0.06007 0.06913 0.07101 0.07298 0.07935 Eigenvalues --- 0.08258 0.08655 0.10146 0.10555 0.11856 Eigenvalues --- 0.13373 0.13878 0.16892 0.17571 0.19034 Eigenvalues --- 0.19157 0.20415 0.20873 0.22623 0.24829 Eigenvalues --- 0.25093 0.26025 0.27282 0.27741 0.28398 Eigenvalues --- 0.28754 0.28982 0.29070 0.29347 0.29468 Eigenvalues --- 0.29583 0.29593 0.29885 0.30390 0.31641 Eigenvalues --- 0.43294 0.75046 0.75903 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A9 A15 1 0.59411 0.55096 0.18002 -0.13938 -0.13472 D31 D67 D32 A39 R6 1 0.12620 0.12379 0.11445 -0.11191 -0.11184 RFO step: Lambda0=7.793727876D-03 Lambda=-5.43490986D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.03383441 RMS(Int)= 0.00278520 Iteration 2 RMS(Cart)= 0.00472790 RMS(Int)= 0.00070050 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00070048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88735 0.00885 0.00000 -0.00031 -0.00085 2.88650 R2 2.94104 0.00560 0.00000 0.00649 0.00580 2.94684 R3 2.07208 -0.00549 0.00000 -0.00395 -0.00395 2.06813 R4 2.08503 -0.00259 0.00000 -0.00457 -0.00457 2.08046 R5 2.07051 -0.00355 0.00000 -0.00411 -0.00411 2.06639 R6 2.63050 -0.00771 0.00000 -0.02238 -0.02236 2.60814 R7 4.56902 0.00115 0.00000 0.01952 0.01941 4.58844 R8 2.89878 0.00504 0.00000 -0.01190 -0.01187 2.88690 R9 2.07237 -0.00368 0.00000 -0.00587 -0.00587 2.06650 R10 2.66881 -0.01079 0.00000 -0.04028 -0.03950 2.62931 R11 4.10666 -0.00806 0.00000 0.23267 0.23256 4.33922 R12 2.07627 -0.00332 0.00000 -0.00334 -0.00334 2.07293 R13 2.07810 -0.00325 0.00000 -0.00174 -0.00174 2.07635 R14 2.07379 -0.00338 0.00000 -0.00508 -0.00508 2.06871 R15 2.77677 -0.01725 0.00000 -0.01138 -0.01047 2.76630 R16 2.07274 -0.00347 0.00000 -0.00434 -0.00434 2.06840 R17 2.66467 -0.00494 0.00000 -0.01125 -0.01137 2.65330 R18 2.63804 -0.00420 0.00000 0.00400 0.00419 2.64222 R19 2.65531 -0.00125 0.00000 -0.02522 -0.02533 2.62998 R20 2.06374 -0.00356 0.00000 -0.00746 -0.00746 2.05628 R21 2.84659 -0.00395 0.00000 -0.01561 -0.01538 2.83121 R22 2.05477 -0.00252 0.00000 -0.00278 -0.00278 2.05199 R23 2.80454 -0.00253 0.00000 0.00430 0.00403 2.80858 R24 2.27805 -0.00824 0.00000 -0.00302 -0.00302 2.27503 R25 2.27501 -0.00858 0.00000 -0.00251 -0.00251 2.27250 A1 1.95010 -0.00307 0.00000 0.00247 0.00117 1.95128 A2 1.92195 0.00218 0.00000 0.00578 0.00649 1.92844 A3 1.87123 0.00142 0.00000 -0.00086 -0.00079 1.87044 A4 1.95180 0.00041 0.00000 -0.00107 -0.00080 1.95101 A5 1.90478 0.00118 0.00000 -0.00189 -0.00145 1.90333 A6 1.85988 -0.00202 0.00000 -0.00488 -0.00508 1.85481 A7 1.95579 0.00081 0.00000 0.00890 0.00865 1.96444 A8 2.00760 -0.00381 0.00000 0.01671 0.01717 2.02476 A9 1.37313 0.01870 0.00000 0.04672 0.04861 1.42174 A10 2.06298 0.00777 0.00000 0.00960 0.00807 2.07105 A11 1.82044 0.00200 0.00000 -0.00781 -0.00907 1.81137 A12 2.13021 -0.02334 0.00000 -0.06629 -0.06798 2.06223 A13 1.96662 -0.00073 0.00000 0.01861 0.01676 1.98337 A14 1.97402 -0.00153 0.00000 0.03844 0.03736 2.01138 A15 1.62997 0.01714 0.00000 -0.00332 -0.00197 1.62800 A16 2.01576 0.00750 0.00000 0.03095 0.02773 2.04348 A17 1.78643 -0.00173 0.00000 -0.01942 -0.01926 1.76717 A18 2.05005 -0.02034 0.00000 -0.08125 -0.08174 1.96831 A19 1.93073 0.00280 0.00000 0.01566 0.01493 1.94567 A20 1.93640 -0.00104 0.00000 0.00271 0.00301 1.93941 A21 1.90831 0.00009 0.00000 -0.00536 -0.00531 1.90301 A22 1.92676 0.00142 0.00000 0.00371 0.00350 1.93026 A23 1.89411 -0.00288 0.00000 -0.01402 -0.01348 1.88063 A24 1.86584 -0.00059 0.00000 -0.00396 -0.00407 1.86177 A25 1.99944 0.00638 0.00000 0.02370 0.02300 2.02244 A26 2.02977 0.00490 0.00000 0.00471 0.00417 2.03395 A27 1.96695 0.00082 0.00000 0.01672 0.01591 1.98287 A28 1.99114 0.00969 0.00000 0.03174 0.02986 2.02100 A29 2.02728 0.00437 0.00000 0.01356 0.01260 2.03988 A30 1.95855 -0.00092 0.00000 0.01772 0.01673 1.97528 A31 1.90041 0.00151 0.00000 -0.00156 -0.00157 1.89884 A32 1.85754 0.00262 0.00000 -0.02451 -0.02494 1.83260 A33 1.79880 -0.00344 0.00000 -0.04439 -0.04383 1.75497 A34 1.88996 -0.00655 0.00000 -0.01953 -0.01867 1.87129 A35 2.05024 0.00435 0.00000 0.03949 0.03803 2.08827 A36 1.85659 -0.00021 0.00000 0.00836 0.00758 1.86417 A37 2.00008 0.00217 0.00000 0.02929 0.02752 2.02760 A38 1.77209 0.00085 0.00000 0.03346 0.03273 1.80482 A39 1.44691 0.00055 0.00000 -0.00630 -0.00631 1.44060 A40 2.23188 -0.00675 0.00000 -0.05859 -0.05880 2.17308 A41 2.07874 0.00583 0.00000 0.02233 0.02169 2.10043 A42 1.88067 -0.00054 0.00000 -0.00088 -0.00001 1.88067 A43 2.03144 0.00031 0.00000 0.00818 0.00721 2.03865 A44 1.89152 -0.00053 0.00000 -0.00228 -0.00271 1.88881 A45 2.12173 -0.00205 0.00000 0.00181 0.00202 2.12374 A46 2.26941 0.00259 0.00000 0.00053 0.00074 2.27015 A47 1.89505 -0.00029 0.00000 -0.00343 -0.00311 1.89194 A48 2.13241 -0.00177 0.00000 -0.00427 -0.00444 2.12798 A49 2.25559 0.00206 0.00000 0.00770 0.00754 2.26313 D1 -3.04812 0.00159 0.00000 -0.00052 -0.00060 -3.04872 D2 0.81335 -0.00735 0.00000 -0.04539 -0.04524 0.76811 D3 -1.28545 0.01066 0.00000 0.00735 0.00737 -1.27808 D4 -0.86796 0.00151 0.00000 0.00417 0.00408 -0.86388 D5 2.99351 -0.00743 0.00000 -0.04070 -0.04056 2.95295 D6 0.89472 0.01058 0.00000 0.01204 0.01204 0.90676 D7 1.14881 0.00103 0.00000 0.00091 0.00099 1.14980 D8 -1.27290 -0.00791 0.00000 -0.04396 -0.04365 -1.31656 D9 2.91148 0.01010 0.00000 0.00877 0.00895 2.92044 D10 0.04330 -0.00232 0.00000 -0.03284 -0.03227 0.01103 D11 2.18783 0.00073 0.00000 -0.01527 -0.01495 2.17288 D12 -2.04169 -0.00055 0.00000 -0.02181 -0.02141 -2.06310 D13 -2.12017 -0.00319 0.00000 -0.04148 -0.04110 -2.16127 D14 0.02436 -0.00013 0.00000 -0.02391 -0.02378 0.00058 D15 2.07802 -0.00141 0.00000 -0.03045 -0.03024 2.04779 D16 2.10965 -0.00168 0.00000 -0.03361 -0.03345 2.07620 D17 -2.02901 0.00137 0.00000 -0.01605 -0.01614 -2.04514 D18 0.02466 0.00009 0.00000 -0.02259 -0.02259 0.00206 D19 -0.86414 0.00364 0.00000 0.06005 0.06065 -0.80350 D20 3.09924 -0.01012 0.00000 -0.01622 -0.01597 3.08326 D21 3.04355 -0.00247 0.00000 0.01231 0.01256 3.05611 D22 0.72374 -0.01624 0.00000 -0.06397 -0.06406 0.65968 D23 0.74328 0.01364 0.00000 0.09800 0.09784 0.84112 D24 -1.57652 -0.00013 0.00000 0.02173 0.02122 -1.55530 D25 1.56666 -0.00642 0.00000 -0.02856 -0.02889 1.53777 D26 -2.65096 -0.00040 0.00000 -0.00785 -0.00859 -2.65955 D27 -0.59012 -0.00140 0.00000 -0.01843 -0.01847 -0.60860 D28 -2.79434 -0.00212 0.00000 -0.00912 -0.00931 -2.80365 D29 -0.72878 0.00390 0.00000 0.01159 0.01099 -0.71778 D30 1.33206 0.00291 0.00000 0.00101 0.00111 1.33317 D31 -0.39787 -0.01203 0.00000 -0.07321 -0.07147 -0.46934 D32 1.66770 -0.00601 0.00000 -0.05249 -0.05117 1.61653 D33 -2.55465 -0.00701 0.00000 -0.06307 -0.06106 -2.61571 D34 3.10647 -0.00059 0.00000 -0.02701 -0.02692 3.07954 D35 0.95635 -0.00219 0.00000 -0.04384 -0.04381 0.91253 D36 -1.08319 -0.00060 0.00000 -0.03293 -0.03302 -1.11621 D37 -0.85073 0.00816 0.00000 0.07392 0.07480 -0.77593 D38 -3.00085 0.00656 0.00000 0.05710 0.05791 -2.94294 D39 1.24280 0.00815 0.00000 0.06801 0.06870 1.31150 D40 1.27569 -0.00625 0.00000 -0.00743 -0.00767 1.26802 D41 -0.87443 -0.00785 0.00000 -0.02425 -0.02456 -0.89899 D42 -2.91397 -0.00626 0.00000 -0.01335 -0.01376 -2.92773 D43 -3.06982 0.00910 0.00000 0.00250 0.00149 -3.06833 D44 0.86848 -0.00495 0.00000 -0.05620 -0.05720 0.81128 D45 -0.76774 0.01395 0.00000 0.10061 0.10179 -0.66595 D46 -3.11263 -0.00010 0.00000 0.04191 0.04310 -3.06952 D47 1.34400 0.00053 0.00000 0.03005 0.03027 1.37428 D48 -1.00088 -0.01352 0.00000 -0.02865 -0.02842 -1.02930 D49 -0.82266 0.00441 0.00000 -0.00981 -0.01062 -0.83328 D50 -2.99040 -0.00007 0.00000 -0.02054 -0.02123 -3.01163 D51 1.16730 0.00239 0.00000 -0.02144 -0.02212 1.14518 D52 -2.81413 0.00089 0.00000 -0.02505 -0.02438 -2.83850 D53 1.30132 -0.00359 0.00000 -0.03578 -0.03498 1.26634 D54 -0.82417 -0.00114 0.00000 -0.03668 -0.03588 -0.86004 D55 1.24170 0.00622 0.00000 0.00528 0.00486 1.24656 D56 -0.92604 0.00173 0.00000 -0.00545 -0.00575 -0.93179 D57 -3.05153 0.00419 0.00000 -0.00635 -0.00664 -3.05817 D58 0.00479 0.00024 0.00000 -0.00821 -0.00876 -0.00397 D59 2.35675 0.01569 0.00000 0.06273 0.06279 2.41955 D60 -2.35443 -0.01597 0.00000 -0.06907 -0.06943 -2.42386 D61 -0.00246 -0.00053 0.00000 0.00187 0.00211 -0.00035 D62 -0.02601 -0.00186 0.00000 0.00638 0.00640 -0.01961 D63 3.08413 -0.00130 0.00000 0.00785 0.00777 3.09190 D64 0.01094 0.00121 0.00000 -0.00420 -0.00407 0.00687 D65 -3.11474 0.00137 0.00000 -0.00392 -0.00383 -3.11857 D66 -0.39102 0.00063 0.00000 0.02314 0.02440 -0.36663 D67 -1.93107 -0.00156 0.00000 0.00784 0.00874 -1.92233 D68 1.98834 -0.00740 0.00000 -0.02652 -0.02565 1.96270 D69 1.61201 0.00061 0.00000 -0.02789 -0.02811 1.58390 D70 0.07196 -0.00159 0.00000 -0.04319 -0.04376 0.02820 D71 -2.29181 -0.00742 0.00000 -0.07755 -0.07815 -2.36996 D72 -2.40366 0.00699 0.00000 0.05293 0.05357 -2.35009 D73 2.33948 0.00480 0.00000 0.03763 0.03791 2.37739 D74 -0.02429 -0.00104 0.00000 0.00327 0.00353 -0.02076 D75 -1.98153 0.00010 0.00000 0.03384 0.03385 -1.94768 D76 1.14267 -0.00012 0.00000 0.03337 0.03343 1.17610 D77 0.00905 -0.00005 0.00000 0.00053 0.00026 0.00931 D78 3.13325 -0.00028 0.00000 0.00006 -0.00016 3.13310 D79 2.30502 0.00740 0.00000 0.08487 0.08507 2.39009 D80 -0.85396 0.00718 0.00000 0.08441 0.08465 -0.76931 D81 2.14365 -0.00318 0.00000 -0.00537 -0.00551 2.13814 D82 -0.96294 -0.00368 0.00000 -0.00702 -0.00707 -0.97001 D83 0.03181 0.00179 0.00000 -0.00601 -0.00619 0.02562 D84 -3.07478 0.00129 0.00000 -0.00766 -0.00774 -3.08252 D85 -2.35590 -0.00667 0.00000 -0.04663 -0.04667 -2.40257 D86 0.82070 -0.00717 0.00000 -0.04828 -0.04822 0.77248 Item Value Threshold Converged? Maximum Force 0.023340 0.000450 NO RMS Force 0.006323 0.000300 NO Maximum Displacement 0.154627 0.001800 NO RMS Displacement 0.036627 0.001200 NO Predicted change in Energy=-1.979237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119404 1.084070 1.277939 2 6 0 0.396810 0.900409 1.254774 3 6 0 -0.294451 3.488812 1.061675 4 6 0 -1.522335 2.586993 1.174988 5 1 0 -1.590184 0.482743 0.494042 6 1 0 -1.481122 0.679821 2.235956 7 1 0 -2.204627 2.756495 0.332942 8 1 0 -2.066813 2.875149 2.084812 9 1 0 -0.538042 4.546150 0.925501 10 1 0 0.691471 -0.152398 1.232644 11 6 0 0.746791 3.185809 1.933406 12 1 0 1.602441 3.868278 1.911183 13 6 0 1.124455 1.775218 2.035865 14 1 0 2.207400 1.620920 2.074156 15 8 0 -1.718879 2.224247 -2.394466 16 6 0 0.140595 2.847289 -1.099760 17 6 0 0.065312 1.457678 -1.085142 18 1 0 1.100831 3.332660 -1.262243 19 1 0 0.962332 0.858345 -1.208671 20 6 0 -1.122152 1.059695 -1.885411 21 8 0 -1.589165 -0.031039 -2.089266 22 6 0 -0.997169 3.333968 -1.944320 23 8 0 -1.320055 4.458296 -2.223198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527472 0.000000 3 C 2.551490 2.686068 0.000000 4 C 1.559401 2.556179 1.527684 0.000000 5 H 1.094405 2.168249 3.322286 2.212727 0.000000 6 H 1.100933 2.130260 3.267653 2.182809 1.756417 7 H 2.206295 3.326004 2.171661 1.096948 2.360814 8 H 2.180962 3.264659 2.136506 1.098758 2.912273 9 H 3.528200 3.778068 1.093546 2.206665 4.219530 10 H 2.193210 1.093489 3.776200 3.522574 2.480904 11 C 2.886109 2.409581 1.391370 2.466315 3.852244 12 H 3.944775 3.269964 2.112784 3.456574 4.864462 13 C 2.467192 1.380167 2.428733 2.899239 3.378901 14 H 3.462628 2.113944 3.282285 3.956352 4.267769 15 O 3.891778 4.421045 3.946267 3.593218 3.375333 16 C 3.217141 3.065912 2.296218 2.829765 3.335697 17 C 2.669698 2.428095 2.977206 2.983985 2.486963 18 H 4.054396 3.570275 2.715104 3.657474 4.295128 19 H 3.250816 2.527874 3.695041 3.852743 3.091221 20 C 3.163446 3.491902 3.907815 3.443666 2.492734 21 O 3.578019 3.999287 4.898374 4.184963 2.633905 22 C 3.931913 4.254361 3.090922 3.250208 3.798257 23 O 4.866582 5.263314 3.575213 3.884631 4.823005 6 7 8 9 10 6 H 0.000000 7 H 2.908178 0.000000 8 H 2.277135 1.761284 0.000000 9 H 4.189891 2.516246 2.544285 0.000000 10 H 2.533651 4.202203 4.183344 4.866456 0.000000 11 C 3.366765 3.384769 2.834749 2.125370 3.411415 12 H 4.447482 4.268568 3.805243 2.452090 4.178053 13 C 2.833542 3.865959 3.375861 3.416851 2.132685 14 H 3.810123 4.877226 4.454447 4.172988 2.480089 15 O 4.886981 2.820991 4.539676 4.219927 4.961265 16 C 4.295915 2.749717 3.874910 2.729168 3.839492 17 C 3.745159 2.974980 4.074775 3.734351 2.890770 18 H 5.093273 3.715189 4.630990 2.990767 4.305539 19 H 4.227031 4.001146 4.908182 4.517268 2.656122 20 C 4.154375 2.995325 4.466647 4.516390 3.805346 21 O 4.384581 3.743826 5.108523 5.580711 4.031267 22 C 4.975280 2.641467 4.193872 3.148977 5.009925 23 O 5.846953 3.195691 4.650048 3.245545 6.103079 11 12 13 14 15 11 C 0.000000 12 H 1.094712 0.000000 13 C 1.463863 2.150562 0.000000 14 H 2.145242 2.333057 1.094552 0.000000 15 O 5.072928 5.680899 5.283370 5.978984 0.000000 16 C 3.111618 3.499313 3.456799 3.981131 2.349912 17 C 3.544359 4.141464 3.311087 3.820517 2.342070 18 H 3.218553 3.257167 3.647424 3.909745 3.234389 19 H 3.916145 4.382114 3.375493 3.592863 3.234299 20 C 4.753596 5.452126 4.575546 5.203754 1.404066 21 O 5.655678 6.433865 5.257661 5.871708 2.279537 22 C 4.254422 4.680638 4.772092 5.417744 1.398204 23 O 4.813359 5.097274 5.595905 6.241865 2.275822 16 17 18 19 20 16 C 0.000000 17 C 1.391725 0.000000 18 H 1.088135 2.149237 0.000000 19 H 2.154765 1.085866 2.478767 0.000000 20 C 2.325354 1.486234 3.239809 2.200817 0.000000 21 O 3.500852 2.441688 4.385717 2.841934 1.203893 22 C 1.498214 2.321102 2.206091 3.241841 2.278466 23 O 2.447642 3.495442 2.837460 4.381575 3.421075 21 22 23 21 O 0.000000 22 C 3.419757 0.000000 23 O 4.499387 1.202556 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272547 -1.133477 1.040873 2 6 0 1.843084 -1.205431 -0.374217 3 6 0 1.332689 1.326056 0.364721 4 6 0 0.984039 0.336250 1.474921 5 1 0 0.382781 -1.764736 1.127780 6 1 0 2.025443 -1.566751 1.717241 7 1 0 -0.060506 0.458458 1.786829 8 1 0 1.604428 0.580300 2.348320 9 1 0 1.086417 2.363202 0.608690 10 1 0 1.963131 -2.233720 -0.726251 11 6 0 2.546964 1.096903 -0.274760 12 1 0 2.840862 1.840327 -1.022651 13 6 0 2.822924 -0.282591 -0.679406 14 1 0 3.281541 -0.357247 -1.670436 15 8 0 -2.372623 -0.026490 0.245100 16 6 0 -0.474738 0.726282 -0.918281 17 6 0 -0.455703 -0.665154 -0.939307 18 1 0 -0.264669 1.281332 -1.830328 19 1 0 -0.207115 -1.196664 -1.852985 20 6 0 -1.643241 -1.146084 -0.186079 21 8 0 -1.984753 -2.267336 0.088729 22 6 0 -1.705950 1.131439 -0.166875 23 8 0 -2.116125 2.230120 0.099203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2798350 0.7322930 0.5661292 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4530210458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.43D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001173 -0.005376 -0.001896 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.622634604 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004813810 -0.002810528 0.002888212 2 6 -0.029422278 -0.023143657 0.038603672 3 6 -0.029406151 0.012359859 0.029372848 4 6 -0.000451982 -0.001755940 -0.003697566 5 1 -0.000762169 -0.000010080 0.004881008 6 1 0.000146049 0.000752851 -0.001427484 7 1 -0.000364472 -0.000059205 0.002876977 8 1 0.000307281 0.000686564 -0.002634170 9 1 0.004341061 -0.002457034 -0.009024508 10 1 0.005429291 0.004171480 -0.010526782 11 6 0.025782906 -0.020539776 -0.043614476 12 1 -0.005908942 0.004358727 0.016854085 13 6 0.014223084 0.026957004 -0.046591811 14 1 -0.003690055 -0.005374156 0.017367875 15 8 0.000859121 -0.000013284 0.005373618 16 6 0.011519064 -0.010299736 -0.012168449 17 6 0.028093690 0.013102107 -0.023931615 18 1 -0.003753953 0.006627898 0.012260421 19 1 -0.004205199 -0.004443660 0.007687060 20 6 -0.008841126 -0.004123857 0.012160956 21 8 0.003823029 0.005000997 -0.003464693 22 6 -0.005523926 0.006750144 0.008700010 23 8 0.002619486 -0.005736720 -0.001945189 ------------------------------------------------------------------- Cartesian Forces: Max 0.046591811 RMS 0.014571592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018825576 RMS 0.004999003 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05500 -0.00039 0.00119 0.00555 0.00959 Eigenvalues --- 0.01101 0.01354 0.01426 0.01892 0.02148 Eigenvalues --- 0.02265 0.02555 0.02647 0.02800 0.02961 Eigenvalues --- 0.03281 0.03732 0.03766 0.04117 0.04241 Eigenvalues --- 0.04376 0.04682 0.04785 0.05289 0.05663 Eigenvalues --- 0.05950 0.06891 0.07091 0.07265 0.07907 Eigenvalues --- 0.08144 0.08611 0.10151 0.10553 0.11792 Eigenvalues --- 0.13320 0.13772 0.16955 0.17544 0.18986 Eigenvalues --- 0.19167 0.20379 0.20881 0.22598 0.24824 Eigenvalues --- 0.25078 0.26020 0.27257 0.27753 0.28395 Eigenvalues --- 0.28752 0.28982 0.29070 0.29347 0.29467 Eigenvalues --- 0.29582 0.29592 0.29884 0.30399 0.31697 Eigenvalues --- 0.42949 0.75046 0.75902 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A9 A15 1 0.58107 0.55965 0.17815 -0.14753 -0.13632 D31 D67 D32 A39 D73 1 0.12876 0.12234 0.11518 -0.11424 0.11383 RFO step: Lambda0=4.145975638D-03 Lambda=-4.44820657D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03415848 RMS(Int)= 0.00286871 Iteration 2 RMS(Cart)= 0.00476889 RMS(Int)= 0.00066863 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00066861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88650 0.00555 0.00000 -0.00257 -0.00294 2.88357 R2 2.94684 0.00422 0.00000 0.00677 0.00624 2.95308 R3 2.06813 -0.00317 0.00000 -0.00112 -0.00112 2.06700 R4 2.08046 -0.00157 0.00000 -0.00295 -0.00295 2.07751 R5 2.06639 -0.00234 0.00000 -0.00359 -0.00359 2.06280 R6 2.60814 -0.00166 0.00000 0.00410 0.00391 2.61205 R7 4.58844 0.00193 0.00000 -0.00478 -0.00493 4.58351 R8 2.88690 0.00363 0.00000 -0.01077 -0.01080 2.87610 R9 2.06650 -0.00222 0.00000 -0.00463 -0.00463 2.06188 R10 2.62931 -0.00453 0.00000 -0.01586 -0.01505 2.61426 R11 4.33922 -0.00486 0.00000 0.23441 0.23439 4.57362 R12 2.07293 -0.00199 0.00000 -0.00211 -0.00211 2.07082 R13 2.07635 -0.00215 0.00000 -0.00087 -0.00087 2.07548 R14 2.06871 -0.00224 0.00000 -0.00454 -0.00454 2.06417 R15 2.76630 -0.01193 0.00000 -0.01801 -0.01732 2.74898 R16 2.06840 -0.00228 0.00000 -0.00376 -0.00376 2.06464 R17 2.65330 -0.00315 0.00000 -0.01001 -0.01028 2.64302 R18 2.64222 -0.00312 0.00000 0.00259 0.00267 2.64489 R19 2.62998 -0.00105 0.00000 -0.02410 -0.02399 2.60599 R20 2.05628 -0.00219 0.00000 -0.00576 -0.00576 2.05052 R21 2.83121 -0.00242 0.00000 -0.01384 -0.01351 2.81770 R22 2.05199 -0.00190 0.00000 -0.00324 -0.00324 2.04875 R23 2.80858 -0.00191 0.00000 0.00547 0.00522 2.81379 R24 2.27503 -0.00542 0.00000 -0.00257 -0.00257 2.27246 R25 2.27250 -0.00562 0.00000 -0.00191 -0.00191 2.27059 A1 1.95128 -0.00153 0.00000 0.00724 0.00616 1.95744 A2 1.92844 0.00119 0.00000 -0.00092 -0.00034 1.92810 A3 1.87044 0.00071 0.00000 -0.00070 -0.00063 1.86982 A4 1.95101 0.00019 0.00000 0.00106 0.00131 1.95231 A5 1.90333 0.00073 0.00000 -0.00344 -0.00308 1.90025 A6 1.85481 -0.00125 0.00000 -0.00398 -0.00415 1.85066 A7 1.96444 0.00087 0.00000 0.00697 0.00689 1.97132 A8 2.02476 -0.00133 0.00000 0.00939 0.00984 2.03460 A9 1.42174 0.01372 0.00000 0.05269 0.05412 1.47587 A10 2.07105 0.00517 0.00000 0.00981 0.00859 2.07964 A11 1.81137 0.00105 0.00000 -0.01072 -0.01172 1.79964 A12 2.06223 -0.01883 0.00000 -0.06438 -0.06572 1.99652 A13 1.98337 -0.00038 0.00000 0.01851 0.01694 2.00031 A14 2.01138 0.00002 0.00000 0.03165 0.03014 2.04152 A15 1.62800 0.01238 0.00000 -0.00601 -0.00523 1.62277 A16 2.04348 0.00525 0.00000 0.02621 0.02307 2.06655 A17 1.76717 -0.00147 0.00000 -0.01213 -0.01189 1.75528 A18 1.96831 -0.01672 0.00000 -0.08482 -0.08481 1.88350 A19 1.94567 0.00186 0.00000 0.01324 0.01248 1.95815 A20 1.93941 -0.00041 0.00000 0.00440 0.00465 1.94406 A21 1.90301 0.00006 0.00000 -0.00452 -0.00439 1.89862 A22 1.93026 0.00082 0.00000 0.00233 0.00220 1.93246 A23 1.88063 -0.00188 0.00000 -0.01018 -0.00971 1.87092 A24 1.86177 -0.00062 0.00000 -0.00680 -0.00692 1.85485 A25 2.02244 0.00479 0.00000 0.01782 0.01648 2.03893 A26 2.03395 0.00381 0.00000 0.01154 0.01110 2.04505 A27 1.98287 0.00080 0.00000 0.02130 0.02015 2.00302 A28 2.02100 0.00605 0.00000 0.02225 0.02051 2.04151 A29 2.03988 0.00354 0.00000 0.01586 0.01503 2.05492 A30 1.97528 -0.00006 0.00000 0.01849 0.01740 1.99268 A31 1.89884 0.00106 0.00000 -0.00137 -0.00143 1.89740 A32 1.83260 0.00195 0.00000 -0.02580 -0.02603 1.80657 A33 1.75497 -0.00322 0.00000 -0.04731 -0.04659 1.70837 A34 1.87129 -0.00586 0.00000 -0.02419 -0.02347 1.84781 A35 2.08827 0.00370 0.00000 0.04071 0.03893 2.12720 A36 1.86417 0.00012 0.00000 0.01002 0.00900 1.87317 A37 2.02760 0.00176 0.00000 0.02685 0.02453 2.05213 A38 1.80482 0.00089 0.00000 0.03772 0.03686 1.84168 A39 1.44060 -0.00001 0.00000 -0.00242 -0.00251 1.43809 A40 2.17308 -0.00636 0.00000 -0.06698 -0.06720 2.10588 A41 2.10043 0.00496 0.00000 0.02336 0.02267 2.12311 A42 1.88067 -0.00055 0.00000 -0.00323 -0.00232 1.87835 A43 2.03865 0.00067 0.00000 0.00779 0.00687 2.04551 A44 1.88881 -0.00024 0.00000 -0.00120 -0.00155 1.88726 A45 2.12374 -0.00133 0.00000 0.00184 0.00201 2.12576 A46 2.27015 0.00158 0.00000 -0.00058 -0.00040 2.26975 A47 1.89194 -0.00042 0.00000 -0.00421 -0.00369 1.88825 A48 2.12798 -0.00104 0.00000 -0.00284 -0.00310 2.12487 A49 2.26313 0.00145 0.00000 0.00710 0.00684 2.26997 D1 -3.04872 0.00162 0.00000 0.00579 0.00563 -3.04309 D2 0.76811 -0.00655 0.00000 -0.03181 -0.03166 0.73645 D3 -1.27808 0.00809 0.00000 0.01440 0.01445 -1.26363 D4 -0.86388 0.00164 0.00000 0.01184 0.01167 -0.85221 D5 2.95295 -0.00654 0.00000 -0.02577 -0.02562 2.92733 D6 0.90676 0.00811 0.00000 0.02045 0.02049 0.92724 D7 1.14980 0.00117 0.00000 0.00624 0.00622 1.15602 D8 -1.31656 -0.00701 0.00000 -0.03136 -0.03107 -1.34763 D9 2.92044 0.00763 0.00000 0.01485 0.01504 2.93547 D10 0.01103 -0.00155 0.00000 -0.04419 -0.04370 -0.03267 D11 2.17288 0.00058 0.00000 -0.02830 -0.02804 2.14484 D12 -2.06310 -0.00039 0.00000 -0.03680 -0.03646 -2.09956 D13 -2.16127 -0.00210 0.00000 -0.04928 -0.04896 -2.21023 D14 0.00058 0.00003 0.00000 -0.03339 -0.03330 -0.03272 D15 2.04779 -0.00094 0.00000 -0.04189 -0.04172 2.00607 D16 2.07620 -0.00113 0.00000 -0.04285 -0.04271 2.03348 D17 -2.04514 0.00100 0.00000 -0.02696 -0.02705 -2.07219 D18 0.00206 0.00003 0.00000 -0.03547 -0.03547 -0.03341 D19 -0.80350 0.00457 0.00000 0.05742 0.05770 -0.74580 D20 3.08326 -0.00749 0.00000 -0.02209 -0.02209 3.06117 D21 3.05611 -0.00220 0.00000 0.01856 0.01862 3.07473 D22 0.65968 -0.01425 0.00000 -0.06095 -0.06116 0.59852 D23 0.84112 0.01102 0.00000 0.09469 0.09454 0.93567 D24 -1.55530 -0.00104 0.00000 0.01518 0.01475 -1.54055 D25 1.53777 -0.00544 0.00000 -0.03464 -0.03515 1.50262 D26 -2.65955 -0.00036 0.00000 -0.01169 -0.01240 -2.67194 D27 -0.60860 -0.00088 0.00000 -0.01790 -0.01800 -0.62659 D28 -2.80365 -0.00181 0.00000 -0.01595 -0.01634 -2.82000 D29 -0.71778 0.00327 0.00000 0.00699 0.00641 -0.71138 D30 1.33317 0.00276 0.00000 0.00079 0.00080 1.33397 D31 -0.46934 -0.00949 0.00000 -0.06734 -0.06587 -0.53521 D32 1.61653 -0.00441 0.00000 -0.04439 -0.04312 1.57341 D33 -2.61571 -0.00493 0.00000 -0.05060 -0.04872 -2.66443 D34 3.07954 -0.00065 0.00000 -0.01863 -0.01869 3.06085 D35 0.91253 -0.00206 0.00000 -0.03556 -0.03557 0.87696 D36 -1.11621 -0.00068 0.00000 -0.02280 -0.02294 -1.13914 D37 -0.77593 0.00753 0.00000 0.08545 0.08608 -0.68985 D38 -2.94294 0.00612 0.00000 0.06852 0.06919 -2.87375 D39 1.31150 0.00750 0.00000 0.08128 0.08183 1.39333 D40 1.26802 -0.00472 0.00000 -0.00552 -0.00580 1.26222 D41 -0.89899 -0.00614 0.00000 -0.02245 -0.02268 -0.92167 D42 -2.92773 -0.00475 0.00000 -0.00969 -0.01005 -2.93777 D43 -3.06833 0.00665 0.00000 0.01374 0.01282 -3.05552 D44 0.81128 -0.00565 0.00000 -0.05968 -0.06061 0.75067 D45 -0.66595 0.01266 0.00000 0.11844 0.11927 -0.54668 D46 -3.06952 0.00035 0.00000 0.04502 0.04584 -3.02368 D47 1.37428 0.00138 0.00000 0.05463 0.05485 1.42912 D48 -1.02930 -0.01093 0.00000 -0.01880 -0.01858 -1.04788 D49 -0.83328 0.00325 0.00000 -0.01187 -0.01256 -0.84584 D50 -3.01163 -0.00021 0.00000 -0.02502 -0.02571 -3.03734 D51 1.14518 0.00177 0.00000 -0.02254 -0.02316 1.12202 D52 -2.83850 0.00082 0.00000 -0.02760 -0.02695 -2.86545 D53 1.26634 -0.00263 0.00000 -0.04075 -0.04010 1.22624 D54 -0.86004 -0.00065 0.00000 -0.03827 -0.03755 -0.89759 D55 1.24656 0.00461 0.00000 -0.00477 -0.00479 1.24177 D56 -0.93179 0.00115 0.00000 -0.01792 -0.01794 -0.94973 D57 -3.05817 0.00313 0.00000 -0.01544 -0.01539 -3.07356 D58 -0.00397 0.00019 0.00000 -0.00861 -0.00914 -0.01311 D59 2.41955 0.01319 0.00000 0.06679 0.06678 2.48633 D60 -2.42386 -0.01346 0.00000 -0.07908 -0.07966 -2.50352 D61 -0.00035 -0.00046 0.00000 -0.00368 -0.00374 -0.00409 D62 -0.01961 -0.00149 0.00000 0.00053 0.00061 -0.01900 D63 3.09190 -0.00106 0.00000 0.00246 0.00247 3.09437 D64 0.00687 0.00095 0.00000 -0.00096 -0.00086 0.00601 D65 -3.11857 0.00115 0.00000 -0.00359 -0.00352 -3.12210 D66 -0.36663 0.00100 0.00000 0.02353 0.02480 -0.34182 D67 -1.92233 -0.00064 0.00000 -0.00093 -0.00013 -1.92246 D68 1.96270 -0.00655 0.00000 -0.03543 -0.03470 1.92800 D69 1.58390 0.00025 0.00000 -0.03371 -0.03392 1.54998 D70 0.02820 -0.00139 0.00000 -0.05816 -0.05885 -0.03066 D71 -2.36996 -0.00731 0.00000 -0.09266 -0.09343 -2.46339 D72 -2.35009 0.00669 0.00000 0.05808 0.05892 -2.29118 D73 2.37739 0.00505 0.00000 0.03363 0.03398 2.41138 D74 -0.02076 -0.00086 0.00000 -0.00087 -0.00059 -0.02136 D75 -1.94768 0.00036 0.00000 0.03702 0.03698 -1.91071 D76 1.17610 0.00011 0.00000 0.03978 0.03980 1.21591 D77 0.00931 -0.00002 0.00000 0.00124 0.00098 0.01030 D78 3.13310 -0.00026 0.00000 0.00400 0.00381 3.13691 D79 2.39009 0.00721 0.00000 0.09691 0.09707 2.48716 D80 -0.76931 0.00697 0.00000 0.09967 0.09990 -0.66941 D81 2.13814 -0.00281 0.00000 -0.00115 -0.00110 2.13703 D82 -0.97001 -0.00321 0.00000 -0.00334 -0.00322 -0.97322 D83 0.02562 0.00146 0.00000 0.00024 0.00001 0.02563 D84 -3.08252 0.00106 0.00000 -0.00196 -0.00210 -3.08462 D85 -2.40257 -0.00632 0.00000 -0.04067 -0.04072 -2.44328 D86 0.77248 -0.00672 0.00000 -0.04287 -0.04284 0.72964 Item Value Threshold Converged? Maximum Force 0.018826 0.000450 NO RMS Force 0.004999 0.000300 NO Maximum Displacement 0.145502 0.001800 NO RMS Displacement 0.036691 0.001200 NO Predicted change in Energy=-1.741357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147593 1.089422 1.294535 2 6 0 0.363472 0.886001 1.233527 3 6 0 -0.325438 3.508262 1.125697 4 6 0 -1.543052 2.598656 1.205826 5 1 0 -1.645387 0.492084 0.525243 6 1 0 -1.489698 0.688202 2.259214 7 1 0 -2.222246 2.785100 0.366312 8 1 0 -2.094580 2.873731 2.114898 9 1 0 -0.556342 4.564997 0.982561 10 1 0 0.650036 -0.166618 1.195624 11 6 0 0.761167 3.172921 1.913511 12 1 0 1.601099 3.871235 1.917751 13 6 0 1.136213 1.768342 1.964912 14 1 0 2.214301 1.594048 1.997160 15 8 0 -1.704418 2.194312 -2.385848 16 6 0 0.173262 2.850646 -1.149488 17 6 0 0.115909 1.473472 -1.106681 18 1 0 1.113381 3.382051 -1.255320 19 1 0 1.006901 0.863728 -1.205321 20 6 0 -1.087950 1.048427 -1.872949 21 8 0 -1.546350 -0.049565 -2.047214 22 6 0 -0.980020 3.317763 -1.971080 23 8 0 -1.318626 4.432390 -2.265464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525917 0.000000 3 C 2.560318 2.713388 0.000000 4 C 1.562703 2.562965 1.521969 0.000000 5 H 1.093810 2.166183 3.346660 2.216147 0.000000 6 H 1.099372 2.127298 3.254704 2.182271 1.751957 7 H 2.211741 3.323338 2.167373 1.095833 2.369799 8 H 2.180261 3.281754 2.123914 1.098299 2.898451 9 H 3.539283 3.800533 1.091097 2.211321 4.240728 10 H 2.195197 1.091587 3.802786 3.529374 2.480376 11 C 2.892657 2.418790 1.383407 2.477908 3.860787 12 H 3.960074 3.303257 2.114390 3.465831 4.888497 13 C 2.475098 1.382237 2.422401 2.905873 3.382126 14 H 3.471407 2.123684 3.297565 3.969024 4.275284 15 O 3.882790 4.368950 3.994872 3.617963 3.372761 16 C 3.289348 3.094312 2.420253 2.925190 3.416872 17 C 2.740396 2.425487 3.052649 3.060373 2.593928 18 H 4.107300 3.603746 2.784847 3.705076 4.374141 19 H 3.307879 2.522395 3.768598 3.914826 3.188667 20 C 3.168310 3.432666 3.952731 3.476950 2.524198 21 O 3.552968 3.909727 4.920988 4.194682 2.630728 22 C 3.956997 4.241220 3.170930 3.305579 3.828682 23 O 4.886541 5.258257 3.652452 3.932277 4.839507 6 7 8 9 10 6 H 0.000000 7 H 2.918336 0.000000 8 H 2.272278 1.755480 0.000000 9 H 4.186948 2.514563 2.551223 0.000000 10 H 2.537794 4.201238 4.197821 4.887630 0.000000 11 C 3.370420 3.383044 2.878431 2.130815 3.417635 12 H 4.449867 4.266687 3.833004 2.451619 4.210730 13 C 2.854597 3.855978 3.417953 3.413361 2.138281 14 H 3.822151 4.874548 4.496433 4.187172 2.487837 15 O 4.887850 2.862090 4.568430 4.276027 4.893300 16 C 4.365872 2.835560 3.974903 2.831423 3.851070 17 C 3.811020 3.058928 4.150369 3.791356 2.876769 18 H 5.136612 3.756653 4.680574 3.032400 4.337611 19 H 4.273969 4.072970 4.968214 4.574926 2.636950 20 C 4.167245 3.052367 4.499773 4.561009 3.730023 21 O 4.369534 3.783817 5.115603 5.608372 3.918394 22 C 5.006970 2.700047 4.258477 3.234052 4.982571 23 O 5.875451 3.233626 4.713714 3.338912 6.083226 11 12 13 14 15 11 C 0.000000 12 H 1.092312 0.000000 13 C 1.454697 2.154182 0.000000 14 H 2.147425 2.359640 1.092562 0.000000 15 O 5.051859 5.679743 5.213420 5.909944 0.000000 16 C 3.135515 3.533875 3.434842 3.955536 2.342017 17 C 3.525060 4.135486 3.250024 3.748549 2.338689 18 H 3.195196 3.247391 3.602009 3.871383 3.260185 19 H 3.888428 4.376271 3.299307 3.499581 3.242738 20 C 4.719108 5.437704 4.493813 5.116669 1.398625 21 O 5.603249 6.403128 5.157333 5.762024 2.274784 22 C 4.259432 4.700161 4.729818 5.377900 1.399617 23 O 4.834836 5.132151 5.569512 6.221553 2.274274 16 17 18 19 20 16 C 0.000000 17 C 1.379031 0.000000 18 H 1.085088 2.158637 0.000000 19 H 2.155438 1.084152 2.521069 0.000000 20 C 2.315608 1.488994 3.266974 2.206409 0.000000 21 O 3.489154 2.442816 4.413304 2.839362 1.202533 22 C 1.491064 2.312932 2.213317 3.249081 2.274019 23 O 2.443982 3.486526 2.835182 4.389456 3.414452 21 22 23 21 O 0.000000 22 C 3.415468 0.000000 23 O 4.493041 1.201545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292817 -1.121099 1.067716 2 6 0 1.808853 -1.215165 -0.365211 3 6 0 1.383583 1.350921 0.407333 4 6 0 1.023757 0.355925 1.501361 5 1 0 0.408362 -1.751335 1.197957 6 1 0 2.068320 -1.547610 1.719868 7 1 0 -0.013806 0.494513 1.825564 8 1 0 1.651905 0.588987 2.371632 9 1 0 1.137393 2.388557 0.637976 10 1 0 1.908110 -2.244368 -0.715139 11 6 0 2.530011 1.093228 -0.322813 12 1 0 2.831562 1.850156 -1.050324 13 6 0 2.754180 -0.280815 -0.744590 14 1 0 3.193297 -0.377147 -1.740375 15 8 0 -2.354160 -0.052588 0.271542 16 6 0 -0.520347 0.734941 -0.954006 17 6 0 -0.467198 -0.642864 -0.977622 18 1 0 -0.278911 1.332797 -1.826756 19 1 0 -0.208522 -1.186745 -1.879102 20 6 0 -1.618351 -1.152059 -0.182217 21 8 0 -1.924002 -2.279876 0.101850 22 6 0 -1.726457 1.119331 -0.166089 23 8 0 -2.154688 2.207230 0.111049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599815 0.7324008 0.5701256 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.0903910152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.37D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000718 -0.005170 -0.003118 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.639780140 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 -0.002617178 -0.000453116 0.001430219 2 6 -0.022618789 -0.015104680 0.037948767 3 6 -0.021071657 0.008644706 0.029092307 4 6 0.000515199 -0.002381667 -0.003721672 5 1 -0.000664073 0.000274538 0.003030371 6 1 0.000125416 0.000249816 -0.000825093 7 1 -0.000323632 -0.000158030 0.001575308 8 1 -0.000241471 0.000762933 -0.001939820 9 1 0.003452850 -0.001506976 -0.007426843 10 1 0.005234072 0.003233608 -0.009371884 11 6 0.017506933 -0.012746755 -0.039908417 12 1 -0.004301335 0.003147921 0.014303897 13 6 0.008859772 0.016316208 -0.041295938 14 1 -0.002693347 -0.005034243 0.014601928 15 8 -0.000476798 0.000362946 0.004772514 16 6 0.009333221 -0.006334771 -0.012667002 17 6 0.023302315 0.007051988 -0.022433313 18 1 -0.003320604 0.005758546 0.011060121 19 1 -0.003241400 -0.004037648 0.007988737 20 6 -0.006758165 -0.002291388 0.011234201 21 8 0.002921291 0.002438307 -0.003410052 22 6 -0.005153403 0.005072683 0.008147624 23 8 0.002230782 -0.003264925 -0.002185958 ------------------------------------------------------------------- Cartesian Forces: Max 0.041295938 RMS 0.012267078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014804486 RMS 0.003998196 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05447 0.00072 0.00120 0.00559 0.00950 Eigenvalues --- 0.01100 0.01344 0.01442 0.01879 0.02153 Eigenvalues --- 0.02251 0.02549 0.02632 0.02768 0.02935 Eigenvalues --- 0.03279 0.03716 0.03748 0.04098 0.04234 Eigenvalues --- 0.04371 0.04654 0.04759 0.05179 0.05569 Eigenvalues --- 0.05883 0.06861 0.07077 0.07223 0.07868 Eigenvalues --- 0.08008 0.08542 0.10131 0.10548 0.11712 Eigenvalues --- 0.13257 0.13640 0.17015 0.17475 0.18931 Eigenvalues --- 0.19168 0.20336 0.20845 0.22572 0.24814 Eigenvalues --- 0.25075 0.26000 0.27220 0.27748 0.28393 Eigenvalues --- 0.28751 0.28979 0.29068 0.29346 0.29466 Eigenvalues --- 0.29580 0.29590 0.29884 0.30401 0.31701 Eigenvalues --- 0.42528 0.75046 0.75903 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A9 A15 1 0.57207 0.56368 0.18201 -0.15337 -0.13646 D31 D67 A12 D73 A39 1 0.12648 0.12101 0.11578 0.11493 -0.11484 RFO step: Lambda0=1.733357953D-03 Lambda=-3.57112725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.04325138 RMS(Int)= 0.00230918 Iteration 2 RMS(Cart)= 0.00292856 RMS(Int)= 0.00123185 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00123185 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88357 0.00340 0.00000 -0.01164 -0.01242 2.87114 R2 2.95308 0.00224 0.00000 0.00177 0.00046 2.95354 R3 2.06700 -0.00198 0.00000 -0.00125 -0.00125 2.06575 R4 2.07751 -0.00085 0.00000 -0.00155 -0.00155 2.07596 R5 2.06280 -0.00142 0.00000 -0.00357 -0.00357 2.05923 R6 2.61205 -0.00575 0.00000 -0.03429 -0.03361 2.57844 R7 4.58351 0.00231 0.00000 0.14555 0.14567 4.72917 R8 2.87610 0.00237 0.00000 -0.00538 -0.00562 2.87049 R9 2.06188 -0.00122 0.00000 -0.00302 -0.00302 2.05886 R10 2.61426 -0.00539 0.00000 -0.03055 -0.02995 2.58431 R11 4.57362 -0.00336 0.00000 0.09863 0.09851 4.67212 R12 2.07082 -0.00104 0.00000 -0.00123 -0.00123 2.06959 R13 2.07548 -0.00129 0.00000 -0.00121 -0.00121 2.07427 R14 2.06417 -0.00124 0.00000 -0.00447 -0.00447 2.05970 R15 2.74898 -0.00637 0.00000 -0.01231 -0.01094 2.73804 R16 2.06464 -0.00142 0.00000 -0.00484 -0.00484 2.05980 R17 2.64302 -0.00119 0.00000 0.00175 0.00145 2.64447 R18 2.64489 -0.00147 0.00000 -0.00386 -0.00432 2.64057 R19 2.60599 0.00134 0.00000 -0.00616 -0.00579 2.60020 R20 2.05052 -0.00114 0.00000 -0.00457 -0.00457 2.04595 R21 2.81770 -0.00141 0.00000 -0.00538 -0.00537 2.81233 R22 2.04875 -0.00112 0.00000 -0.00499 -0.00499 2.04376 R23 2.81379 -0.00167 0.00000 -0.00880 -0.00853 2.80527 R24 2.27246 -0.00284 0.00000 -0.00061 -0.00061 2.27185 R25 2.27059 -0.00312 0.00000 -0.00101 -0.00101 2.26958 A1 1.95744 -0.00085 0.00000 0.00779 0.00566 1.96310 A2 1.92810 0.00099 0.00000 0.00503 0.00570 1.93380 A3 1.86982 0.00025 0.00000 -0.00677 -0.00613 1.86369 A4 1.95231 -0.00004 0.00000 -0.00113 -0.00053 1.95178 A5 1.90025 0.00044 0.00000 -0.00219 -0.00158 1.89867 A6 1.85066 -0.00077 0.00000 -0.00385 -0.00417 1.84649 A7 1.97132 0.00091 0.00000 0.02338 0.02219 1.99351 A8 2.03460 0.00013 0.00000 0.03581 0.03626 2.07086 A9 1.47587 0.01017 0.00000 0.04619 0.04871 1.52458 A10 2.07964 0.00318 0.00000 0.01258 0.00644 2.08608 A11 1.79964 0.00017 0.00000 -0.01697 -0.01938 1.78027 A12 1.99652 -0.01480 0.00000 -0.11849 -0.12012 1.87640 A13 2.00031 -0.00030 0.00000 0.01097 0.00959 2.00990 A14 2.04152 0.00048 0.00000 0.03312 0.03278 2.07430 A15 1.62277 0.00935 0.00000 0.03695 0.03954 1.66231 A16 2.06655 0.00359 0.00000 0.01881 0.01458 2.08113 A17 1.75528 -0.00131 0.00000 -0.02339 -0.02403 1.73125 A18 1.88350 -0.01348 0.00000 -0.10986 -0.11148 1.77202 A19 1.95815 0.00103 0.00000 0.01196 0.01041 1.96856 A20 1.94406 0.00011 0.00000 0.00294 0.00338 1.94744 A21 1.89862 -0.00018 0.00000 -0.00267 -0.00225 1.89637 A22 1.93246 0.00048 0.00000 0.00097 0.00141 1.93387 A23 1.87092 -0.00105 0.00000 -0.00767 -0.00725 1.86367 A24 1.85485 -0.00054 0.00000 -0.00715 -0.00738 1.84747 A25 2.03893 0.00345 0.00000 0.02971 0.02760 2.06652 A26 2.04505 0.00267 0.00000 0.01773 0.01500 2.06005 A27 2.00302 0.00076 0.00000 0.02448 0.02211 2.02512 A28 2.04151 0.00437 0.00000 0.02091 0.01833 2.05984 A29 2.05492 0.00210 0.00000 0.01931 0.01699 2.07190 A30 1.99268 0.00035 0.00000 0.03116 0.02898 2.02166 A31 1.89740 0.00119 0.00000 -0.00078 -0.00097 1.89643 A32 1.80657 0.00115 0.00000 0.00665 0.00605 1.81262 A33 1.70837 -0.00270 0.00000 -0.05188 -0.05121 1.65717 A34 1.84781 -0.00475 0.00000 -0.05507 -0.05479 1.79302 A35 2.12720 0.00293 0.00000 0.04157 0.03981 2.16701 A36 1.87317 0.00009 0.00000 0.00406 0.00427 1.87744 A37 2.05213 0.00135 0.00000 0.02490 0.02109 2.07322 A38 1.84168 0.00017 0.00000 -0.00489 -0.00691 1.83478 A39 1.43809 -0.00015 0.00000 -0.02618 -0.02449 1.41360 A40 2.10588 -0.00537 0.00000 -0.06296 -0.06307 2.04280 A41 2.12311 0.00404 0.00000 0.04856 0.04660 2.16971 A42 1.87835 -0.00038 0.00000 -0.00133 -0.00206 1.87629 A43 2.04551 0.00074 0.00000 0.02679 0.02366 2.06918 A44 1.88726 -0.00031 0.00000 0.00060 0.00115 1.88841 A45 2.12576 -0.00064 0.00000 -0.00255 -0.00283 2.12293 A46 2.26975 0.00096 0.00000 0.00190 0.00163 2.27137 A47 1.88825 -0.00062 0.00000 -0.00265 -0.00251 1.88574 A48 2.12487 -0.00040 0.00000 0.00143 0.00135 2.12622 A49 2.26997 0.00102 0.00000 0.00117 0.00109 2.27106 D1 -3.04309 0.00136 0.00000 0.02204 0.02227 -3.02082 D2 0.73645 -0.00576 0.00000 -0.08297 -0.08315 0.65330 D3 -1.26363 0.00573 0.00000 0.02249 0.02258 -1.24105 D4 -0.85221 0.00143 0.00000 0.03025 0.03030 -0.82191 D5 2.92733 -0.00569 0.00000 -0.07476 -0.07512 2.85221 D6 0.92724 0.00580 0.00000 0.03070 0.03061 0.95785 D7 1.15602 0.00116 0.00000 0.02452 0.02486 1.18088 D8 -1.34763 -0.00596 0.00000 -0.08050 -0.08056 -1.42819 D9 2.93547 0.00553 0.00000 0.02496 0.02517 2.96064 D10 -0.03267 -0.00088 0.00000 -0.00228 -0.00236 -0.03504 D11 2.14484 0.00062 0.00000 0.01034 0.01020 2.15504 D12 -2.09956 -0.00009 0.00000 0.00169 0.00178 -2.09779 D13 -2.21023 -0.00151 0.00000 -0.01409 -0.01395 -2.22418 D14 -0.03272 -0.00001 0.00000 -0.00147 -0.00139 -0.03411 D15 2.00607 -0.00072 0.00000 -0.01012 -0.00981 1.99625 D16 2.03348 -0.00081 0.00000 -0.00734 -0.00755 2.02593 D17 -2.07219 0.00069 0.00000 0.00528 0.00501 -2.06718 D18 -0.03341 -0.00002 0.00000 -0.00337 -0.00341 -0.03682 D19 -0.74580 0.00464 0.00000 0.08261 0.08396 -0.66184 D20 3.06117 -0.00571 0.00000 -0.03599 -0.03477 3.02640 D21 3.07473 -0.00199 0.00000 -0.03401 -0.03388 3.04085 D22 0.59852 -0.01234 0.00000 -0.15261 -0.15261 0.44591 D23 0.93567 0.00901 0.00000 0.09213 0.09073 1.02640 D24 -1.54055 -0.00134 0.00000 -0.02647 -0.02800 -1.56854 D25 1.50262 -0.00445 0.00000 -0.03514 -0.03442 1.46820 D26 -2.67194 -0.00029 0.00000 0.00883 0.00823 -2.66372 D27 -0.62659 -0.00033 0.00000 0.01487 0.01445 -0.61214 D28 -2.82000 -0.00135 0.00000 -0.00119 -0.00171 -2.82171 D29 -0.71138 0.00281 0.00000 0.04278 0.04094 -0.67044 D30 1.33397 0.00276 0.00000 0.04882 0.04716 1.38113 D31 -0.53521 -0.00745 0.00000 -0.08148 -0.07801 -0.61323 D32 1.57341 -0.00329 0.00000 -0.03751 -0.03536 1.53804 D33 -2.66443 -0.00334 0.00000 -0.03147 -0.02914 -2.69357 D34 3.06085 -0.00022 0.00000 -0.01486 -0.01460 3.04625 D35 0.87696 -0.00151 0.00000 -0.02843 -0.02810 0.84886 D36 -1.13914 -0.00052 0.00000 -0.01608 -0.01599 -1.15513 D37 -0.68985 0.00685 0.00000 0.08846 0.08886 -0.60100 D38 -2.87375 0.00557 0.00000 0.07490 0.07536 -2.79839 D39 1.39333 0.00656 0.00000 0.08725 0.08747 1.48081 D40 1.26222 -0.00323 0.00000 -0.00843 -0.00895 1.25328 D41 -0.92167 -0.00451 0.00000 -0.02200 -0.02245 -0.94412 D42 -2.93777 -0.00352 0.00000 -0.00965 -0.01033 -2.94810 D43 -3.05552 0.00483 0.00000 0.02496 0.02444 -3.03108 D44 0.75067 -0.00561 0.00000 -0.09051 -0.09135 0.65932 D45 -0.54668 0.01074 0.00000 0.12980 0.13076 -0.41592 D46 -3.02368 0.00030 0.00000 0.01434 0.01497 -3.00871 D47 1.42912 0.00136 0.00000 0.03102 0.03155 1.46067 D48 -1.04788 -0.00908 0.00000 -0.08444 -0.08424 -1.13211 D49 -0.84584 0.00225 0.00000 0.01383 0.01274 -0.83310 D50 -3.03734 -0.00025 0.00000 -0.01304 -0.01239 -3.04972 D51 1.12202 0.00102 0.00000 0.00013 -0.00049 1.12154 D52 -2.86545 0.00059 0.00000 -0.00258 -0.00221 -2.86766 D53 1.22624 -0.00192 0.00000 -0.02945 -0.02734 1.19890 D54 -0.89759 -0.00065 0.00000 -0.01628 -0.01544 -0.91303 D55 1.24177 0.00324 0.00000 0.03763 0.03487 1.27664 D56 -0.94973 0.00074 0.00000 0.01076 0.00974 -0.93999 D57 -3.07356 0.00201 0.00000 0.02393 0.02164 -3.05192 D58 -0.01311 0.00014 0.00000 0.00167 0.00125 -0.01185 D59 2.48633 0.01071 0.00000 0.11183 0.11226 2.59858 D60 -2.50352 -0.01107 0.00000 -0.11347 -0.11396 -2.61747 D61 -0.00409 -0.00050 0.00000 -0.00331 -0.00295 -0.00704 D62 -0.01900 -0.00110 0.00000 -0.00057 -0.00064 -0.01965 D63 3.09437 -0.00092 0.00000 -0.00227 -0.00227 3.09210 D64 0.00601 0.00069 0.00000 -0.00254 -0.00247 0.00354 D65 -3.12210 0.00093 0.00000 0.00145 0.00162 -3.12048 D66 -0.34182 0.00126 0.00000 0.01895 0.01947 -0.32236 D67 -1.92246 0.00018 0.00000 0.03983 0.04117 -1.88129 D68 1.92800 -0.00544 0.00000 -0.06211 -0.06194 1.86606 D69 1.54998 0.00004 0.00000 -0.02263 -0.02321 1.52677 D70 -0.03066 -0.00103 0.00000 -0.00174 -0.00151 -0.03216 D71 -2.46339 -0.00666 0.00000 -0.10369 -0.10462 -2.56801 D72 -2.29118 0.00603 0.00000 0.07594 0.07629 -2.21488 D73 2.41138 0.00496 0.00000 0.09683 0.09799 2.50937 D74 -0.02136 -0.00067 0.00000 -0.00511 -0.00512 -0.02647 D75 -1.91071 0.00076 0.00000 0.01969 0.01974 -1.89097 D76 1.21591 0.00048 0.00000 0.01526 0.01518 1.23109 D77 0.01030 0.00001 0.00000 0.00487 0.00485 0.01514 D78 3.13691 -0.00027 0.00000 0.00044 0.00029 3.13720 D79 2.48716 0.00647 0.00000 0.10674 0.10725 2.59441 D80 -0.66941 0.00619 0.00000 0.10231 0.10270 -0.56671 D81 2.13703 -0.00291 0.00000 -0.04995 -0.04970 2.08734 D82 -0.97322 -0.00307 0.00000 -0.04796 -0.04778 -1.02101 D83 0.02563 0.00109 0.00000 0.00366 0.00369 0.02933 D84 -3.08462 0.00092 0.00000 0.00564 0.00560 -3.07902 D85 -2.44328 -0.00581 0.00000 -0.10391 -0.10399 -2.54728 D86 0.72964 -0.00598 0.00000 -0.10193 -0.10208 0.62756 Item Value Threshold Converged? Maximum Force 0.014804 0.000450 NO RMS Force 0.003998 0.000300 NO Maximum Displacement 0.190525 0.001800 NO RMS Displacement 0.045043 0.001200 NO Predicted change in Energy=-2.149959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181648 1.081235 1.339477 2 6 0 0.320576 0.864815 1.269520 3 6 0 -0.365621 3.506529 1.135887 4 6 0 -1.573407 2.590672 1.234925 5 1 0 -1.696518 0.474795 0.589736 6 1 0 -1.512481 0.696548 2.313837 7 1 0 -2.266813 2.770410 0.406492 8 1 0 -2.114310 2.876933 2.146151 9 1 0 -0.594490 4.558369 0.967769 10 1 0 0.619609 -0.181878 1.220046 11 6 0 0.774312 3.170814 1.812690 12 1 0 1.599858 3.882402 1.822797 13 6 0 1.141011 1.770524 1.876404 14 1 0 2.209728 1.561003 1.921590 15 8 0 -1.679747 2.207454 -2.366147 16 6 0 0.222390 2.855860 -1.175722 17 6 0 0.179611 1.480762 -1.151967 18 1 0 1.136499 3.435215 -1.206163 19 1 0 1.052151 0.842878 -1.190034 20 6 0 -1.040071 1.059273 -1.885734 21 8 0 -1.499135 -0.038042 -2.060283 22 6 0 -0.951973 3.328398 -1.958274 23 8 0 -1.305490 4.444637 -2.225591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519344 0.000000 3 C 2.566982 2.732651 0.000000 4 C 1.562948 2.562606 1.518996 0.000000 5 H 1.093148 2.163999 3.355738 2.215482 0.000000 6 H 1.098550 2.116367 3.255587 2.180704 1.748018 7 H 2.213901 3.327265 2.165276 1.095180 2.372481 8 H 2.178327 3.278074 2.115404 1.097658 2.892619 9 H 3.545896 3.817164 1.089501 2.213929 4.246522 10 H 2.203235 1.089695 3.818653 3.535050 2.488565 11 C 2.901043 2.412166 1.367558 2.486395 3.856052 12 H 3.977048 3.323930 2.115711 3.476172 4.898808 13 C 2.481562 1.364453 2.414957 2.907267 3.374315 14 H 3.474257 2.116311 3.321871 3.980432 4.267604 15 O 3.904884 4.361427 3.959642 3.622967 3.426315 16 C 3.383318 3.154854 2.472381 3.017686 3.531079 17 C 2.867044 2.502571 3.104076 3.162630 2.750520 18 H 4.170768 3.660833 2.783281 3.743762 4.473850 19 H 3.383060 2.566142 3.809859 3.978538 3.295186 20 C 3.228391 3.441627 3.946408 3.516837 2.626878 21 O 3.593320 3.900524 4.905542 4.215929 2.706393 22 C 3.997206 4.255265 3.154263 3.335707 3.897404 23 O 4.902807 5.260705 3.614268 3.934989 4.882480 6 7 8 9 10 6 H 0.000000 7 H 2.916828 0.000000 8 H 2.268126 1.749577 0.000000 9 H 4.191452 2.511671 2.554538 0.000000 10 H 2.552218 4.208243 4.205747 4.899758 0.000000 11 C 3.406254 3.374338 2.922618 2.124340 3.408183 12 H 4.480786 4.265395 3.861420 2.450136 4.224047 13 C 2.895823 3.843654 3.448770 3.407295 2.124745 14 H 3.841351 4.878280 4.525417 4.213979 2.461357 15 O 4.920677 2.889480 4.582345 4.221325 4.884335 16 C 4.455269 2.950734 4.061459 2.856639 3.889131 17 C 3.935729 3.174426 4.253110 3.816305 2.929918 18 H 5.187272 3.824285 4.702919 2.997295 4.386004 19 H 4.344636 4.156898 5.029312 4.601349 2.654374 20 C 4.241595 3.112424 4.551260 4.537036 3.733746 21 O 4.435395 3.815981 5.154571 5.578036 3.907726 22 C 5.048934 2.762657 4.289657 3.194112 4.989352 23 O 5.890451 3.264205 4.714235 3.273531 6.081370 11 12 13 14 15 11 C 0.000000 12 H 1.089947 0.000000 13 C 1.448910 2.161815 0.000000 14 H 2.159577 2.402207 1.089999 0.000000 15 O 4.940966 5.577501 5.113396 5.824998 0.000000 16 C 3.055228 3.455767 3.367090 3.901219 2.335737 17 C 3.463977 4.078505 3.190499 3.684368 2.336563 18 H 3.051976 3.096656 3.503347 3.800965 3.283931 19 H 3.809571 4.314608 3.204913 3.396747 3.272396 20 C 4.629139 5.356537 4.406436 5.030769 1.399394 21 O 5.519533 6.328661 5.073341 5.671677 2.273417 22 C 4.150309 4.595135 4.638137 5.307861 1.397330 23 O 4.717617 5.014639 5.473811 6.153959 2.272622 16 17 18 19 20 16 C 0.000000 17 C 1.375968 0.000000 18 H 1.082671 2.176800 0.000000 19 H 2.177339 1.081514 2.593760 0.000000 20 C 2.307736 1.484483 3.293080 2.215449 0.000000 21 O 3.481489 2.439261 4.442928 2.835915 1.202209 22 C 1.488223 2.311790 2.222340 3.283979 2.271993 23 O 2.441486 3.484644 2.832221 4.427586 3.412718 21 22 23 21 O 0.000000 22 C 3.412142 0.000000 23 O 4.489904 1.201009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354511 -1.114283 1.107630 2 6 0 1.838830 -1.218263 -0.328695 3 6 0 1.366546 1.362820 0.434416 4 6 0 1.058491 0.360204 1.533149 5 1 0 0.493259 -1.766353 1.275027 6 1 0 2.158087 -1.511263 1.742834 7 1 0 0.029660 0.477738 1.889677 8 1 0 1.702010 0.615747 2.384873 9 1 0 1.087378 2.392498 0.655409 10 1 0 1.940278 -2.240096 -0.693388 11 6 0 2.420878 1.121464 -0.402452 12 1 0 2.700700 1.893017 -1.119663 13 6 0 2.665654 -0.246548 -0.812290 14 1 0 3.100825 -0.374806 -1.803387 15 8 0 -2.321631 -0.072027 0.302769 16 6 0 -0.551366 0.731061 -0.992174 17 6 0 -0.492338 -0.643001 -1.034094 18 1 0 -0.272396 1.376928 -1.815100 19 1 0 -0.189157 -1.214070 -1.901062 20 6 0 -1.599698 -1.163313 -0.193428 21 8 0 -1.886065 -2.293926 0.098145 22 6 0 -1.721871 1.105026 -0.152606 23 8 0 -2.140861 2.188411 0.152592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335615 0.7404023 0.5796022 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.9370747761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.26D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000573 -0.006342 -0.005440 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.661074274 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001152708 0.001543256 -0.000050687 2 6 -0.018276125 -0.016271003 0.028098564 3 6 -0.019260608 0.009609780 0.022214679 4 6 0.001800732 -0.002317265 -0.003338634 5 1 -0.000198432 0.000098023 0.000708558 6 1 -0.000107326 -0.000277238 -0.000436699 7 1 0.000040139 -0.000272848 0.000219654 8 1 -0.000582092 0.000984084 -0.001245179 9 1 0.002260083 -0.000856362 -0.005669726 10 1 0.003272656 0.001646596 -0.007151988 11 6 0.015373391 -0.009849062 -0.026237623 12 1 -0.002795212 0.002575055 0.010252022 13 6 0.009819085 0.013636455 -0.027317091 14 1 -0.001357800 -0.002839428 0.010758949 15 8 -0.001185809 0.000141655 0.004234952 16 6 0.007553399 -0.009867623 -0.013140271 17 6 0.015802949 0.010588987 -0.019481981 18 1 -0.002872515 0.003975308 0.009195239 19 1 -0.002270278 -0.002845462 0.007333054 20 6 -0.005865157 -0.001654220 0.009171408 21 8 0.002343858 0.001099905 -0.003062521 22 6 -0.004127076 0.002349843 0.007271170 23 8 0.001784846 -0.001198436 -0.002325848 ------------------------------------------------------------------- Cartesian Forces: Max 0.028098564 RMS 0.009522501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009429657 RMS 0.002691913 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05375 0.00067 0.00137 0.00564 0.00933 Eigenvalues --- 0.01102 0.01349 0.01448 0.01884 0.02039 Eigenvalues --- 0.02257 0.02505 0.02606 0.02729 0.02912 Eigenvalues --- 0.03102 0.03639 0.03716 0.04055 0.04223 Eigenvalues --- 0.04351 0.04575 0.04702 0.05012 0.05380 Eigenvalues --- 0.05755 0.06801 0.07046 0.07149 0.07699 Eigenvalues --- 0.07876 0.08427 0.10107 0.10537 0.11545 Eigenvalues --- 0.13128 0.13435 0.17023 0.17335 0.18778 Eigenvalues --- 0.19194 0.20266 0.20796 0.22496 0.24793 Eigenvalues --- 0.25046 0.25977 0.27158 0.27729 0.28384 Eigenvalues --- 0.28745 0.28976 0.29065 0.29344 0.29465 Eigenvalues --- 0.29576 0.29588 0.29882 0.30396 0.31694 Eigenvalues --- 0.41785 0.75046 0.75899 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A9 A15 1 0.57238 0.56081 0.17976 -0.16011 -0.14163 D31 A12 D67 D73 A39 1 0.12401 0.12269 0.11828 0.11582 -0.11360 RFO step: Lambda0=2.091105286D-04 Lambda=-2.39667137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.04918679 RMS(Int)= 0.00239270 Iteration 2 RMS(Cart)= 0.00285700 RMS(Int)= 0.00126359 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00126358 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87114 0.00167 0.00000 -0.01562 -0.01625 2.85489 R2 2.95354 0.00164 0.00000 0.00316 0.00232 2.95586 R3 2.06575 -0.00045 0.00000 0.00047 0.00047 2.06622 R4 2.07596 -0.00026 0.00000 0.00002 0.00002 2.07598 R5 2.05923 -0.00036 0.00000 -0.00289 -0.00289 2.05634 R6 2.57844 0.00377 0.00000 0.03409 0.03464 2.61309 R7 4.72917 0.00328 0.00000 0.11406 0.11423 4.84340 R8 2.87049 0.00086 0.00000 -0.00582 -0.00586 2.86463 R9 2.05886 -0.00043 0.00000 -0.00302 -0.00302 2.05584 R10 2.58431 0.00258 0.00000 0.02631 0.02666 2.61097 R11 4.67212 -0.00048 0.00000 0.05385 0.05368 4.72580 R12 2.06959 -0.00024 0.00000 -0.00007 -0.00007 2.06953 R13 2.07427 -0.00049 0.00000 0.00029 0.00029 2.07457 R14 2.05970 -0.00034 0.00000 -0.00327 -0.00327 2.05643 R15 2.73804 -0.00309 0.00000 -0.03548 -0.03453 2.70351 R16 2.05980 -0.00034 0.00000 -0.00340 -0.00340 2.05640 R17 2.64447 -0.00109 0.00000 0.00192 0.00145 2.64592 R18 2.64057 -0.00103 0.00000 -0.00317 -0.00388 2.63669 R19 2.60020 -0.00287 0.00000 -0.02990 -0.02936 2.57085 R20 2.04595 -0.00056 0.00000 -0.00381 -0.00381 2.04214 R21 2.81233 -0.00072 0.00000 -0.00404 -0.00401 2.80832 R22 2.04376 -0.00041 0.00000 -0.00287 -0.00287 2.04089 R23 2.80527 -0.00032 0.00000 -0.00421 -0.00379 2.80147 R24 2.27185 -0.00145 0.00000 -0.00136 -0.00136 2.27048 R25 2.26958 -0.00112 0.00000 -0.00045 -0.00045 2.26913 A1 1.96310 -0.00015 0.00000 0.00742 0.00532 1.96842 A2 1.93380 0.00012 0.00000 -0.00383 -0.00318 1.93062 A3 1.86369 0.00017 0.00000 0.00144 0.00209 1.86577 A4 1.95178 -0.00007 0.00000 -0.00126 -0.00065 1.95113 A5 1.89867 0.00023 0.00000 -0.00047 0.00014 1.89882 A6 1.84649 -0.00029 0.00000 -0.00382 -0.00414 1.84234 A7 1.99351 0.00097 0.00000 0.02719 0.02623 2.01974 A8 2.07086 0.00090 0.00000 0.02944 0.02991 2.10077 A9 1.52458 0.00465 0.00000 0.05745 0.05891 1.58349 A10 2.08608 0.00113 0.00000 0.00106 -0.00510 2.08098 A11 1.78027 0.00011 0.00000 -0.00953 -0.01242 1.76785 A12 1.87640 -0.00943 0.00000 -0.13818 -0.13901 1.73739 A13 2.00990 0.00007 0.00000 0.01090 0.00968 2.01958 A14 2.07430 0.00113 0.00000 0.02261 0.02241 2.09671 A15 1.66231 0.00385 0.00000 0.04331 0.04497 1.70728 A16 2.08113 0.00144 0.00000 0.01454 0.01090 2.09203 A17 1.73125 -0.00048 0.00000 -0.01143 -0.01182 1.71943 A18 1.77202 -0.00823 0.00000 -0.12134 -0.12260 1.64942 A19 1.96856 0.00129 0.00000 0.01898 0.01755 1.98611 A20 1.94744 -0.00019 0.00000 -0.00263 -0.00233 1.94511 A21 1.89637 -0.00007 0.00000 -0.00043 0.00007 1.89644 A22 1.93387 -0.00017 0.00000 -0.00291 -0.00243 1.93145 A23 1.86367 -0.00080 0.00000 -0.00732 -0.00702 1.85665 A24 1.84747 -0.00019 0.00000 -0.00763 -0.00788 1.83960 A25 2.06652 0.00180 0.00000 0.01191 0.00901 2.07553 A26 2.06005 0.00098 0.00000 0.01594 0.01300 2.07305 A27 2.02512 0.00088 0.00000 0.03633 0.03395 2.05907 A28 2.05984 0.00155 0.00000 0.01570 0.01309 2.07292 A29 2.07190 0.00162 0.00000 0.01565 0.01297 2.08487 A30 2.02166 0.00045 0.00000 0.03137 0.02880 2.05046 A31 1.89643 -0.00005 0.00000 -0.00231 -0.00264 1.89379 A32 1.81262 0.00134 0.00000 0.01629 0.01562 1.82824 A33 1.65717 -0.00198 0.00000 -0.05094 -0.05046 1.60671 A34 1.79302 -0.00453 0.00000 -0.07563 -0.07556 1.71746 A35 2.16701 0.00179 0.00000 0.04228 0.04066 2.20767 A36 1.87744 0.00037 0.00000 0.00739 0.00770 1.88515 A37 2.07322 0.00084 0.00000 0.01556 0.01035 2.08358 A38 1.83478 0.00066 0.00000 0.00099 -0.00118 1.83359 A39 1.41360 -0.00033 0.00000 -0.01609 -0.01475 1.39885 A40 2.04280 -0.00516 0.00000 -0.08832 -0.08841 1.95439 A41 2.16971 0.00245 0.00000 0.04758 0.04582 2.21553 A42 1.87629 0.00013 0.00000 0.00291 0.00181 1.87809 A43 2.06918 0.00050 0.00000 0.01600 0.01211 2.08128 A44 1.88841 -0.00025 0.00000 -0.00327 -0.00245 1.88596 A45 2.12293 -0.00019 0.00000 -0.00025 -0.00067 2.12226 A46 2.27137 0.00045 0.00000 0.00368 0.00326 2.27463 A47 1.88574 -0.00023 0.00000 -0.00473 -0.00451 1.88123 A48 2.12622 -0.00013 0.00000 0.00327 0.00315 2.12938 A49 2.27106 0.00035 0.00000 0.00140 0.00128 2.27234 D1 -3.02082 0.00136 0.00000 0.02132 0.02176 -2.99906 D2 0.65330 -0.00447 0.00000 -0.08437 -0.08444 0.56887 D3 -1.24105 0.00362 0.00000 0.03801 0.03813 -1.20292 D4 -0.82191 0.00125 0.00000 0.02234 0.02247 -0.79944 D5 2.85221 -0.00458 0.00000 -0.08334 -0.08372 2.76849 D6 0.95785 0.00351 0.00000 0.03904 0.03885 0.99670 D7 1.18088 0.00106 0.00000 0.01669 0.01713 1.19800 D8 -1.42819 -0.00478 0.00000 -0.08900 -0.08907 -1.51726 D9 2.96064 0.00331 0.00000 0.03338 0.03350 2.99414 D10 -0.03504 -0.00054 0.00000 -0.00406 -0.00420 -0.03923 D11 2.15504 0.00010 0.00000 0.00484 0.00460 2.15963 D12 -2.09779 -0.00029 0.00000 -0.00622 -0.00626 -2.10405 D13 -2.22418 -0.00053 0.00000 -0.00377 -0.00361 -2.22779 D14 -0.03411 0.00011 0.00000 0.00513 0.00519 -0.02892 D15 1.99625 -0.00027 0.00000 -0.00593 -0.00567 1.99058 D16 2.02593 -0.00027 0.00000 0.00192 0.00174 2.02768 D17 -2.06718 0.00036 0.00000 0.01082 0.01054 -2.05664 D18 -0.03682 -0.00002 0.00000 -0.00024 -0.00032 -0.03714 D19 -0.66184 0.00452 0.00000 0.08929 0.09025 -0.57159 D20 3.02640 -0.00260 0.00000 -0.04122 -0.04034 2.98607 D21 3.04085 -0.00158 0.00000 -0.03072 -0.02976 3.01109 D22 0.44591 -0.00870 0.00000 -0.16123 -0.16035 0.28556 D23 1.02640 0.00491 0.00000 0.08842 0.08648 1.11288 D24 -1.56854 -0.00221 0.00000 -0.04209 -0.04410 -1.61265 D25 1.46820 -0.00302 0.00000 -0.04955 -0.04927 1.41893 D26 -2.66372 -0.00056 0.00000 -0.00379 -0.00493 -2.66865 D27 -0.61214 -0.00061 0.00000 -0.00144 -0.00242 -0.61456 D28 -2.82171 -0.00103 0.00000 -0.00995 -0.01041 -2.83212 D29 -0.67044 0.00143 0.00000 0.03580 0.03393 -0.63651 D30 1.38113 0.00138 0.00000 0.03816 0.03644 1.41757 D31 -0.61323 -0.00436 0.00000 -0.08282 -0.07940 -0.69263 D32 1.53804 -0.00190 0.00000 -0.03707 -0.03506 1.50298 D33 -2.69357 -0.00195 0.00000 -0.03471 -0.03255 -2.72612 D34 3.04625 -0.00062 0.00000 -0.00802 -0.00792 3.03833 D35 0.84886 -0.00123 0.00000 -0.01688 -0.01658 0.83227 D36 -1.15513 -0.00048 0.00000 -0.00228 -0.00221 -1.15734 D37 -0.60100 0.00500 0.00000 0.09106 0.09132 -0.50968 D38 -2.79839 0.00439 0.00000 0.08221 0.08266 -2.71573 D39 1.48081 0.00514 0.00000 0.09680 0.09703 1.57784 D40 1.25328 -0.00203 0.00000 -0.01912 -0.01992 1.23336 D41 -0.94412 -0.00264 0.00000 -0.02798 -0.02858 -0.97270 D42 -2.94810 -0.00188 0.00000 -0.01338 -0.01421 -2.96232 D43 -3.03108 0.00234 0.00000 0.03958 0.03885 -2.99223 D44 0.65932 -0.00493 0.00000 -0.09409 -0.09437 0.56495 D45 -0.41592 0.00779 0.00000 0.14182 0.14205 -0.27387 D46 -3.00871 0.00052 0.00000 0.00816 0.00883 -2.99988 D47 1.46067 0.00240 0.00000 0.05462 0.05451 1.51519 D48 -1.13211 -0.00486 0.00000 -0.07905 -0.07871 -1.21082 D49 -0.83310 0.00142 0.00000 0.01599 0.01528 -0.81781 D50 -3.04972 -0.00015 0.00000 -0.01504 -0.01377 -3.06349 D51 1.12154 0.00066 0.00000 0.00258 0.00197 1.12350 D52 -2.86766 0.00056 0.00000 -0.00296 -0.00276 -2.87042 D53 1.19890 -0.00100 0.00000 -0.03399 -0.03182 1.16708 D54 -0.91303 -0.00019 0.00000 -0.01637 -0.01608 -0.92911 D55 1.27664 0.00184 0.00000 0.02453 0.02215 1.29879 D56 -0.93999 0.00028 0.00000 -0.00650 -0.00690 -0.94689 D57 -3.05192 0.00109 0.00000 0.01112 0.00884 -3.04308 D58 -0.01185 0.00000 0.00000 -0.00249 -0.00268 -0.01454 D59 2.59858 0.00726 0.00000 0.11962 0.12057 2.71915 D60 -2.61747 -0.00739 0.00000 -0.12563 -0.12699 -2.74446 D61 -0.00704 -0.00012 0.00000 -0.00351 -0.00374 -0.01078 D62 -0.01965 -0.00046 0.00000 0.00777 0.00780 -0.01185 D63 3.09210 -0.00021 0.00000 0.01258 0.01274 3.10484 D64 0.00354 0.00016 0.00000 -0.01058 -0.01057 -0.00703 D65 -3.12048 0.00036 0.00000 -0.00734 -0.00719 -3.12766 D66 -0.32236 0.00082 0.00000 0.02308 0.02355 -0.29881 D67 -1.88129 0.00013 0.00000 0.02986 0.03109 -1.85020 D68 1.86606 -0.00484 0.00000 -0.07953 -0.07970 1.78635 D69 1.52677 0.00011 0.00000 -0.01093 -0.01145 1.51532 D70 -0.03216 -0.00058 0.00000 -0.00415 -0.00391 -0.03608 D71 -2.56801 -0.00556 0.00000 -0.11354 -0.11470 -2.68271 D72 -2.21488 0.00516 0.00000 0.09762 0.09827 -2.11661 D73 2.50937 0.00448 0.00000 0.10440 0.10581 2.61518 D74 -0.02647 -0.00050 0.00000 -0.00499 -0.00498 -0.03145 D75 -1.89097 0.00050 0.00000 0.02047 0.02079 -1.87018 D76 1.23109 0.00028 0.00000 0.01688 0.01705 1.24814 D77 0.01514 0.00023 0.00000 0.00975 0.00978 0.02493 D78 3.13720 0.00001 0.00000 0.00616 0.00605 -3.13993 D79 2.59441 0.00536 0.00000 0.12242 0.12264 2.71705 D80 -0.56671 0.00514 0.00000 0.11883 0.11890 -0.44781 D81 2.08734 -0.00168 0.00000 -0.05344 -0.05310 2.03424 D82 -1.02101 -0.00193 0.00000 -0.05870 -0.05852 -1.07953 D83 0.02933 0.00061 0.00000 -0.00148 -0.00152 0.02781 D84 -3.07902 0.00035 0.00000 -0.00673 -0.00694 -3.08596 D85 -2.54728 -0.00483 0.00000 -0.11667 -0.11634 -2.66361 D86 0.62756 -0.00509 0.00000 -0.12192 -0.12176 0.50580 Item Value Threshold Converged? Maximum Force 0.009430 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.215320 0.001800 NO RMS Displacement 0.050671 0.001200 NO Predicted change in Energy=-1.612657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225356 1.073762 1.375622 2 6 0 0.263874 0.835174 1.288343 3 6 0 -0.408383 3.508478 1.125237 4 6 0 -1.604725 2.586211 1.252252 5 1 0 -1.757064 0.460833 0.642737 6 1 0 -1.550606 0.706325 2.358494 7 1 0 -2.312267 2.756093 0.433797 8 1 0 -2.134978 2.890797 2.163983 9 1 0 -0.637249 4.555266 0.937111 10 1 0 0.572620 -0.206611 1.229436 11 6 0 0.799542 3.160619 1.698747 12 1 0 1.603200 3.894067 1.718727 13 6 0 1.152302 1.776270 1.775304 14 1 0 2.210444 1.530473 1.839310 15 8 0 -1.661291 2.213866 -2.305042 16 6 0 0.278630 2.857788 -1.189615 17 6 0 0.257873 1.497515 -1.187606 18 1 0 1.156097 3.487186 -1.148033 19 1 0 1.110995 0.835379 -1.175514 20 6 0 -0.983530 1.066965 -1.874105 21 8 0 -1.430995 -0.033510 -2.053843 22 6 0 -0.926915 3.334665 -1.916074 23 8 0 -1.298179 4.451993 -2.151863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510744 0.000000 3 C 2.580306 2.761357 0.000000 4 C 1.564175 2.561074 1.515897 0.000000 5 H 1.093397 2.154329 3.367475 2.216292 0.000000 6 H 1.098560 2.110489 3.267669 2.181897 1.745483 7 H 2.213289 3.325160 2.160775 1.095146 2.370681 8 H 2.179574 3.278235 2.107524 1.097814 2.891666 9 H 3.557953 3.843758 1.087904 2.216416 4.255000 10 H 2.212113 1.088168 3.843841 3.541357 2.493417 11 C 2.925678 2.421377 1.381667 2.511932 3.865261 12 H 4.009061 3.366876 2.132458 3.495550 4.923031 13 C 2.511279 1.382786 2.420511 2.920751 3.387845 14 H 3.496900 2.139191 3.358669 4.001842 4.279841 15 O 3.877778 4.303426 3.874612 3.577175 3.430991 16 C 3.467732 3.198666 2.500784 3.095722 3.639638 17 C 2.991600 2.563016 3.136417 3.256906 2.912875 18 H 4.226673 3.710143 2.759675 3.767660 4.566419 19 H 3.467515 2.605418 3.840238 4.041608 3.416444 20 C 3.258720 3.407466 3.909966 3.531020 2.701897 21 O 3.609649 3.846739 4.868055 4.221775 2.760840 22 C 4.004499 4.234823 3.090090 3.325341 3.936442 23 O 4.884762 5.230336 3.524393 3.893984 4.893846 6 7 8 9 10 6 H 0.000000 7 H 2.913097 0.000000 8 H 2.269635 1.744454 0.000000 9 H 4.203439 2.509190 2.553207 0.000000 10 H 2.572220 4.211085 4.218816 4.921861 0.000000 11 C 3.461506 3.383356 2.983398 2.142312 3.407343 12 H 4.529625 4.275151 3.895996 2.463274 4.256415 13 C 2.964896 3.842257 3.492772 3.409968 2.136778 14 H 3.885135 4.892089 4.564931 4.251199 2.464117 15 O 4.902397 2.866884 4.544756 4.128241 4.831315 16 C 4.534752 3.059176 4.131975 2.871102 3.915199 17 C 4.058497 3.289163 4.347427 3.829557 2.974088 18 H 5.230216 3.881525 4.707049 2.950375 4.431359 19 H 4.426058 4.242376 5.090514 4.621375 2.675701 20 C 4.285619 3.153587 4.578030 4.493450 3.698049 21 O 4.475531 3.840167 5.180465 5.534682 3.850241 22 C 5.056589 2.788519 4.278235 3.116799 4.968247 23 O 5.868311 3.254242 4.665201 3.160578 6.052741 11 12 13 14 15 11 C 0.000000 12 H 1.088215 0.000000 13 C 1.430638 2.166005 0.000000 14 H 2.160504 2.443331 1.088199 0.000000 15 O 4.793993 5.447082 4.975643 5.712531 0.000000 16 C 2.950541 3.359585 3.274710 3.829889 2.328542 17 C 3.374960 4.000017 3.107497 3.602199 2.333455 18 H 2.887548 2.929807 3.387204 3.723519 3.301165 19 H 3.710138 4.239632 3.097468 3.283460 3.295699 20 C 4.508659 5.252821 4.287549 4.919935 1.400161 21 O 5.409222 6.234139 4.960957 5.555426 2.273068 22 C 4.009723 4.463876 4.514201 5.215461 1.395276 23 O 4.571136 4.869369 5.346681 6.064254 2.272560 16 17 18 19 20 16 C 0.000000 17 C 1.360433 0.000000 18 H 1.080656 2.183383 0.000000 19 H 2.187046 1.079994 2.652333 0.000000 20 C 2.295348 1.482476 3.310990 2.220066 0.000000 21 O 3.468330 2.438582 4.461932 2.826330 1.201489 22 C 1.486100 2.304237 2.225329 3.308767 2.268795 23 O 2.440028 3.475634 2.821701 4.453906 3.410949 21 22 23 21 O 0.000000 22 C 3.408472 0.000000 23 O 4.488540 1.200773 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395660 -1.100096 1.160435 2 6 0 1.844075 -1.230473 -0.276323 3 6 0 1.322041 1.380710 0.454632 4 6 0 1.071543 0.376451 1.562178 5 1 0 0.555659 -1.769820 1.363865 6 1 0 2.221288 -1.464262 1.786980 7 1 0 0.050594 0.471893 1.946752 8 1 0 1.725200 0.665237 2.395564 9 1 0 1.013256 2.402404 0.665174 10 1 0 1.949127 -2.247856 -0.647815 11 6 0 2.296759 1.138221 -0.494119 12 1 0 2.557844 1.929197 -1.194407 13 6 0 2.561301 -0.213827 -0.879743 14 1 0 3.001756 -0.379152 -1.860989 15 8 0 -2.259524 -0.093462 0.345891 16 6 0 -0.573115 0.721152 -1.037778 17 6 0 -0.509512 -0.636415 -1.098987 18 1 0 -0.260859 1.414412 -1.805700 19 1 0 -0.167873 -1.233294 -1.931697 20 6 0 -1.562201 -1.175412 -0.205083 21 8 0 -1.830343 -2.310270 0.084353 22 6 0 -1.696732 1.088372 -0.137150 23 8 0 -2.103247 2.168624 0.193993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041538 0.7596682 0.5972097 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4855489400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.08D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000821 -0.005715 -0.005496 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.676181079 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 0.000082870 0.003142452 -0.000835447 2 6 0.004035379 0.001605855 0.026332137 3 6 0.001146073 0.002151724 0.022983600 4 6 0.001774357 -0.001466124 -0.002779024 5 1 -0.000180296 0.000129553 -0.000383719 6 1 0.000011654 -0.000420013 -0.000156135 7 1 0.000181649 -0.000094607 -0.000436596 8 1 -0.000641730 0.000715802 -0.000746462 9 1 0.001642094 -0.000228772 -0.003442021 10 1 0.001374501 0.000420861 -0.004286682 11 6 -0.007133827 0.003483780 -0.021717370 12 1 -0.001180207 0.001362454 0.006253415 13 6 -0.005967938 -0.009862440 -0.022669750 14 1 -0.000750421 -0.001926074 0.006284010 15 8 -0.001864817 -0.000075495 0.003055244 16 6 0.005487330 0.003204247 -0.011931075 17 6 0.008819903 -0.002685990 -0.015472866 18 1 -0.001851171 0.001937914 0.006190008 19 1 -0.001218730 -0.001208854 0.005669724 20 6 -0.003389714 -0.000461021 0.006713034 21 8 0.001221747 -0.000363059 -0.002376750 22 6 -0.002580198 0.000450604 0.006048108 23 8 0.000981495 0.000187205 -0.002295385 ------------------------------------------------------------------- Cartesian Forces: Max 0.026332137 RMS 0.006904183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014654793 RMS 0.002261595 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05606 -0.00018 0.00137 0.00552 0.00925 Eigenvalues --- 0.01091 0.01335 0.01417 0.01827 0.01999 Eigenvalues --- 0.02204 0.02462 0.02536 0.02668 0.02835 Eigenvalues --- 0.03134 0.03576 0.03680 0.03996 0.04210 Eigenvalues --- 0.04328 0.04521 0.04597 0.04853 0.05107 Eigenvalues --- 0.05597 0.06707 0.06987 0.07094 0.07426 Eigenvalues --- 0.07786 0.08268 0.10062 0.10515 0.11317 Eigenvalues --- 0.12932 0.13203 0.17119 0.17422 0.18613 Eigenvalues --- 0.19445 0.20206 0.20715 0.22468 0.24767 Eigenvalues --- 0.25042 0.25951 0.27098 0.27729 0.28398 Eigenvalues --- 0.28752 0.28972 0.29062 0.29342 0.29462 Eigenvalues --- 0.29571 0.29587 0.29880 0.30491 0.31679 Eigenvalues --- 0.40872 0.75045 0.75898 Eigenvectors required to have negative eigenvalues: R11 R7 R15 A9 D73 1 0.57373 0.56544 0.17778 -0.14731 0.13808 A15 D67 D85 R6 A39 1 -0.13157 0.12189 -0.12121 -0.11588 -0.10875 RFO step: Lambda0=1.268740869D-03 Lambda=-1.47180306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.07375148 RMS(Int)= 0.00221296 Iteration 2 RMS(Cart)= 0.00287856 RMS(Int)= 0.00086930 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00086930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85489 0.00049 0.00000 0.01122 0.01140 2.86629 R2 2.95586 -0.00028 0.00000 -0.01050 -0.01079 2.94507 R3 2.06622 0.00027 0.00000 -0.00146 -0.00146 2.06476 R4 2.07598 0.00000 0.00000 -0.00269 -0.00269 2.07329 R5 2.05634 0.00022 0.00000 -0.00005 -0.00005 2.05629 R6 2.61309 -0.01465 0.00000 -0.06023 -0.06098 2.55210 R7 4.84340 0.00342 0.00000 -0.16667 -0.16687 4.67653 R8 2.86463 -0.00114 0.00000 0.00359 0.00316 2.86779 R9 2.05584 0.00003 0.00000 -0.00036 -0.00036 2.05548 R10 2.61097 -0.01200 0.00000 -0.05117 -0.04970 2.56127 R11 4.72580 0.00169 0.00000 0.09170 0.09148 4.81727 R12 2.06953 0.00020 0.00000 -0.00128 -0.00128 2.06824 R13 2.07457 -0.00011 0.00000 0.00086 0.00086 2.07542 R14 2.05643 0.00016 0.00000 -0.00134 -0.00134 2.05509 R15 2.70351 0.00662 0.00000 -0.00237 -0.00163 2.70188 R16 2.05640 0.00007 0.00000 -0.00047 -0.00047 2.05593 R17 2.64592 0.00093 0.00000 -0.00391 -0.00419 2.64173 R18 2.63669 0.00127 0.00000 0.00591 0.00609 2.64278 R19 2.57085 0.00424 0.00000 0.03635 0.03632 2.60717 R20 2.04214 -0.00013 0.00000 -0.00260 -0.00260 2.03954 R21 2.80832 -0.00059 0.00000 -0.00932 -0.00896 2.79936 R22 2.04089 -0.00016 0.00000 0.00062 0.00062 2.04151 R23 2.80147 -0.00044 0.00000 0.00372 0.00339 2.80486 R24 2.27048 0.00023 0.00000 -0.00021 -0.00021 2.27028 R25 2.26913 0.00032 0.00000 0.00086 0.00086 2.27000 A1 1.96842 0.00043 0.00000 -0.00383 -0.00431 1.96411 A2 1.93062 -0.00025 0.00000 0.00456 0.00506 1.93568 A3 1.86577 -0.00004 0.00000 0.00405 0.00379 1.86957 A4 1.95113 0.00020 0.00000 -0.00970 -0.00986 1.94126 A5 1.89882 -0.00042 0.00000 0.00810 0.00856 1.90737 A6 1.84234 0.00004 0.00000 -0.00228 -0.00234 1.84001 A7 2.01974 0.00071 0.00000 -0.00014 -0.00029 2.01945 A8 2.10077 -0.00037 0.00000 0.00344 0.00488 2.10565 A9 1.58349 0.00139 0.00000 0.08970 0.09056 1.67405 A10 2.08098 0.00107 0.00000 0.00369 0.00228 2.08326 A11 1.76785 -0.00061 0.00000 -0.02171 -0.02221 1.74564 A12 1.73739 -0.00399 0.00000 -0.07952 -0.08099 1.65640 A13 2.01958 0.00006 0.00000 -0.00130 -0.00178 2.01780 A14 2.09671 -0.00002 0.00000 0.00960 0.00896 2.10567 A15 1.70728 0.00164 0.00000 0.00879 0.00776 1.71504 A16 2.09203 0.00125 0.00000 0.02186 0.01998 2.11201 A17 1.71943 -0.00080 0.00000 0.00111 0.00203 1.72146 A18 1.64942 -0.00390 0.00000 -0.08136 -0.08083 1.56859 A19 1.98611 0.00013 0.00000 0.00781 0.00672 1.99283 A20 1.94511 0.00066 0.00000 -0.00005 0.00046 1.94557 A21 1.89644 -0.00035 0.00000 0.00429 0.00442 1.90086 A22 1.93145 -0.00015 0.00000 -0.00153 -0.00155 1.92990 A23 1.85665 -0.00020 0.00000 -0.00336 -0.00270 1.85395 A24 1.83960 -0.00016 0.00000 -0.00847 -0.00864 1.83095 A25 2.07553 0.00059 0.00000 0.01822 0.01649 2.09202 A26 2.07305 0.00102 0.00000 0.00611 0.00675 2.07981 A27 2.05907 0.00002 0.00000 0.00625 0.00411 2.06318 A28 2.07292 0.00211 0.00000 0.02150 0.01927 2.09220 A29 2.08487 -0.00065 0.00000 0.00914 0.00777 2.09264 A30 2.05046 0.00027 0.00000 0.00667 0.00531 2.05577 A31 1.89379 0.00124 0.00000 0.00457 0.00426 1.89805 A32 1.82824 -0.00018 0.00000 -0.01530 -0.01704 1.81119 A33 1.60671 -0.00071 0.00000 -0.02422 -0.02416 1.58255 A34 1.71746 -0.00242 0.00000 -0.03298 -0.03128 1.68618 A35 2.20767 0.00055 0.00000 0.01392 0.01361 2.22128 A36 1.88515 -0.00015 0.00000 -0.00114 -0.00238 1.88277 A37 2.08358 0.00118 0.00000 0.02278 0.02157 2.10514 A38 1.83359 -0.00075 0.00000 0.03791 0.03520 1.86879 A39 1.39885 0.00010 0.00000 0.05289 0.05450 1.45335 A40 1.95439 -0.00279 0.00000 -0.11102 -0.11130 1.84309 A41 2.21553 0.00081 0.00000 0.00580 0.00328 2.21881 A42 1.87809 0.00006 0.00000 -0.00828 -0.00731 1.87078 A43 2.08128 0.00083 0.00000 0.00898 0.01035 2.09163 A44 1.88596 -0.00063 0.00000 0.00355 0.00286 1.88882 A45 2.12226 0.00026 0.00000 0.00078 0.00110 2.12336 A46 2.27463 0.00037 0.00000 -0.00406 -0.00374 2.27089 A47 1.88123 -0.00053 0.00000 0.00190 0.00227 1.88350 A48 2.12938 0.00000 0.00000 -0.00391 -0.00412 2.12526 A49 2.27234 0.00053 0.00000 0.00219 0.00199 2.27433 D1 -2.99906 0.00044 0.00000 -0.00704 -0.00704 -3.00610 D2 0.56887 -0.00333 0.00000 -0.02515 -0.02490 0.54396 D3 -1.20292 0.00054 0.00000 0.01329 0.01407 -1.18884 D4 -0.79944 0.00083 0.00000 -0.01928 -0.01946 -0.81890 D5 2.76849 -0.00293 0.00000 -0.03739 -0.03732 2.73117 D6 0.99670 0.00093 0.00000 0.00105 0.00166 0.99836 D7 1.19800 0.00074 0.00000 -0.01744 -0.01754 1.18046 D8 -1.51726 -0.00303 0.00000 -0.03554 -0.03540 -1.55266 D9 2.99414 0.00084 0.00000 0.00290 0.00358 2.99772 D10 -0.03923 -0.00035 0.00000 -0.03032 -0.02956 -0.06879 D11 2.15963 0.00010 0.00000 -0.02613 -0.02583 2.13380 D12 -2.10405 0.00007 0.00000 -0.03387 -0.03342 -2.13747 D13 -2.22779 -0.00051 0.00000 -0.02566 -0.02516 -2.25295 D14 -0.02892 -0.00006 0.00000 -0.02147 -0.02144 -0.05036 D15 1.99058 -0.00009 0.00000 -0.02921 -0.02902 1.96156 D16 2.02768 -0.00041 0.00000 -0.02226 -0.02182 2.00586 D17 -2.05664 0.00003 0.00000 -0.01807 -0.01810 -2.07474 D18 -0.03714 0.00000 0.00000 -0.02581 -0.02568 -0.06282 D19 -0.57159 0.00347 0.00000 0.04266 0.04272 -0.52887 D20 2.98607 -0.00116 0.00000 -0.05736 -0.05729 2.92878 D21 3.01109 -0.00032 0.00000 0.02485 0.02480 3.03589 D22 0.28556 -0.00495 0.00000 -0.07517 -0.07521 0.21035 D23 1.11288 0.00260 0.00000 0.10115 0.10097 1.21385 D24 -1.61265 -0.00202 0.00000 0.00113 0.00096 -1.61169 D25 1.41893 -0.00152 0.00000 -0.10108 -0.10231 1.31662 D26 -2.66865 -0.00065 0.00000 -0.08492 -0.08415 -2.75280 D27 -0.61456 0.00024 0.00000 -0.05770 -0.05847 -0.67304 D28 -2.83212 -0.00054 0.00000 -0.08313 -0.08437 -2.91650 D29 -0.63651 0.00033 0.00000 -0.06697 -0.06622 -0.70273 D30 1.41757 0.00121 0.00000 -0.03974 -0.04054 1.37703 D31 -0.69263 -0.00097 0.00000 -0.11366 -0.11217 -0.80480 D32 1.50298 -0.00010 0.00000 -0.09750 -0.09402 1.40897 D33 -2.72612 0.00079 0.00000 -0.07027 -0.06834 -2.79446 D34 3.03833 0.00013 0.00000 -0.01504 -0.01482 3.02350 D35 0.83227 -0.00074 0.00000 -0.01991 -0.01952 0.81276 D36 -1.15734 -0.00037 0.00000 -0.00738 -0.00718 -1.16452 D37 -0.50968 0.00376 0.00000 0.06777 0.06790 -0.44178 D38 -2.71573 0.00289 0.00000 0.06290 0.06321 -2.65253 D39 1.57784 0.00326 0.00000 0.07543 0.07555 1.65339 D40 1.23336 0.00016 0.00000 -0.02061 -0.02077 1.21259 D41 -0.97270 -0.00071 0.00000 -0.02548 -0.02546 -0.99816 D42 -2.96232 -0.00034 0.00000 -0.01295 -0.01312 -2.97544 D43 -2.99223 0.00110 0.00000 0.03363 0.03328 -2.95894 D44 0.56495 -0.00315 0.00000 -0.04772 -0.04814 0.51681 D45 -0.27387 0.00459 0.00000 0.11437 0.11529 -0.15857 D46 -2.99988 0.00034 0.00000 0.03302 0.03388 -2.96600 D47 1.51519 0.00155 0.00000 0.07095 0.07171 1.58690 D48 -1.21082 -0.00270 0.00000 -0.01041 -0.00971 -1.22053 D49 -0.81781 0.00006 0.00000 -0.07258 -0.07241 -0.89022 D50 -3.06349 -0.00022 0.00000 -0.07463 -0.07448 -3.13798 D51 1.12350 -0.00098 0.00000 -0.08900 -0.08903 1.03447 D52 -2.87042 -0.00022 0.00000 -0.07361 -0.07294 -2.94336 D53 1.16708 -0.00050 0.00000 -0.07566 -0.07501 1.09207 D54 -0.92911 -0.00125 0.00000 -0.09002 -0.08956 -1.01867 D55 1.29879 -0.00048 0.00000 -0.07817 -0.07748 1.22131 D56 -0.94689 -0.00076 0.00000 -0.08022 -0.07955 -1.02645 D57 -3.04308 -0.00152 0.00000 -0.09458 -0.09410 -3.13719 D58 -0.01454 -0.00013 0.00000 -0.00775 -0.00772 -0.02226 D59 2.71915 0.00418 0.00000 0.09080 0.09070 2.80985 D60 -2.74446 -0.00448 0.00000 -0.09119 -0.09073 -2.83520 D61 -0.01078 -0.00017 0.00000 0.00735 0.00769 -0.00309 D62 -0.01185 -0.00023 0.00000 0.04136 0.04155 0.02970 D63 3.10484 -0.00023 0.00000 0.05145 0.05188 -3.12647 D64 -0.00703 0.00003 0.00000 -0.03274 -0.03262 -0.03965 D65 -3.12766 0.00015 0.00000 -0.04068 -0.04035 3.11517 D66 -0.29881 0.00045 0.00000 0.08439 0.08722 -0.21158 D67 -1.85020 0.00068 0.00000 -0.01293 -0.01105 -1.86125 D68 1.78635 -0.00313 0.00000 -0.02855 -0.02706 1.75930 D69 1.51532 -0.00039 0.00000 0.04598 0.04704 1.56236 D70 -0.03608 -0.00016 0.00000 -0.05134 -0.05123 -0.08730 D71 -2.68271 -0.00397 0.00000 -0.06696 -0.06724 -2.74995 D72 -2.11661 0.00326 0.00000 0.12752 0.12919 -1.98742 D73 2.61518 0.00349 0.00000 0.03020 0.03092 2.64610 D74 -0.03145 -0.00032 0.00000 0.01458 0.01491 -0.01654 D75 -1.87018 0.00135 0.00000 0.04042 0.04104 -1.82914 D76 1.24814 0.00121 0.00000 0.04914 0.04956 1.29770 D77 0.02493 0.00016 0.00000 0.01058 0.01013 0.03506 D78 -3.13993 0.00002 0.00000 0.01929 0.01865 -3.12128 D79 2.71705 0.00334 0.00000 0.08304 0.08376 2.80081 D80 -0.44781 0.00320 0.00000 0.09176 0.09228 -0.35553 D81 2.03424 -0.00204 0.00000 -0.05392 -0.05334 1.98090 D82 -1.07953 -0.00203 0.00000 -0.06530 -0.06495 -1.14447 D83 0.02781 0.00032 0.00000 -0.03498 -0.03518 -0.00738 D84 -3.08596 0.00033 0.00000 -0.04636 -0.04679 -3.13275 D85 -2.66361 -0.00315 0.00000 -0.04864 -0.04795 -2.71156 D86 0.50580 -0.00315 0.00000 -0.06002 -0.05955 0.44625 Item Value Threshold Converged? Maximum Force 0.014655 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.298943 0.001800 NO RMS Displacement 0.074432 0.001200 NO Predicted change in Energy=-8.083973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278845 1.109468 1.357898 2 6 0 0.206349 0.838253 1.212117 3 6 0 -0.406007 3.532198 1.163182 4 6 0 -1.619595 2.628001 1.275670 5 1 0 -1.853631 0.534952 0.627570 6 1 0 -1.583086 0.722425 2.338381 7 1 0 -2.330289 2.836064 0.469766 8 1 0 -2.140278 2.926287 2.195510 9 1 0 -0.618362 4.584700 0.989210 10 1 0 0.488993 -0.209308 1.129792 11 6 0 0.799920 3.131866 1.634878 12 1 0 1.617947 3.845037 1.704786 13 6 0 1.116093 1.737526 1.645202 14 1 0 2.164245 1.455675 1.719838 15 8 0 -1.652244 2.122457 -2.187426 16 6 0 0.310964 2.891217 -1.197639 17 6 0 0.356752 1.512731 -1.164154 18 1 0 1.144773 3.574359 -1.143593 19 1 0 1.239232 0.889671 -1.153315 20 6 0 -0.889666 1.016910 -1.799491 21 8 0 -1.272801 -0.107563 -1.978593 22 6 0 -0.947065 3.288128 -1.871618 23 8 0 -1.379355 4.378552 -2.130565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516776 0.000000 3 C 2.582514 2.763098 0.000000 4 C 1.558466 2.557598 1.517571 0.000000 5 H 1.092624 2.162685 3.371347 2.203556 0.000000 6 H 1.097138 2.117537 3.265185 2.182180 1.742187 7 H 2.208041 3.313135 2.160622 1.094466 2.355254 8 H 2.178185 3.291444 2.107255 1.098267 2.873862 9 H 3.556601 3.842616 1.087714 2.216574 4.249369 10 H 2.217308 1.088140 3.847207 3.538043 2.508792 11 C 2.913430 2.406598 1.355368 2.497391 3.847072 12 H 3.999383 3.357987 2.118394 3.485254 4.916188 13 C 2.492534 1.350514 2.402078 2.900601 3.361699 14 H 3.479328 2.114792 3.350822 3.986111 4.264283 15 O 3.706063 4.081720 3.842792 3.499954 3.238044 16 C 3.497556 3.167417 2.549192 3.148587 3.683592 17 C 3.032911 2.474713 3.174357 3.332045 3.008674 18 H 4.266975 3.730454 2.779911 3.793436 4.622277 19 H 3.563035 2.581620 3.880196 4.134568 3.586527 20 C 3.182630 3.209821 3.916379 3.547538 2.655585 21 O 3.551532 3.641852 4.885687 4.265420 2.746320 22 C 3.909784 4.103861 3.092301 3.285344 3.827242 23 O 4.781881 5.120712 3.537299 3.837262 4.754525 6 7 8 9 10 6 H 0.000000 7 H 2.918476 0.000000 8 H 2.277693 1.738515 0.000000 9 H 4.203348 2.501649 2.553767 0.000000 10 H 2.573388 4.202175 4.228566 4.922247 0.000000 11 C 3.461075 3.353087 3.000222 2.130525 3.393410 12 H 4.516499 4.258153 3.899893 2.461753 4.247689 13 C 2.965888 3.803417 3.509977 3.397802 2.109280 14 H 3.868170 4.865079 4.573607 4.250590 2.434500 15 O 4.737911 2.833664 4.482683 4.150009 4.585407 16 C 4.560102 3.124020 4.186082 2.917848 3.880965 17 C 4.081091 3.411905 4.418217 3.876186 2.871427 18 H 5.262973 3.901803 4.728759 2.945892 4.462562 19 H 4.492815 4.377707 5.175280 4.657715 2.642573 20 C 4.205893 3.245650 4.601063 4.536473 3.461937 21 O 4.406974 3.972113 5.232580 5.590481 3.574399 22 C 4.971061 2.756765 4.253965 3.158082 4.827295 23 O 5.777564 3.169427 4.626338 3.217856 5.930355 11 12 13 14 15 11 C 0.000000 12 H 1.087505 0.000000 13 C 1.429775 2.167258 0.000000 14 H 2.162919 2.451065 1.087949 0.000000 15 O 4.652099 5.367564 4.743511 5.502445 0.000000 16 C 2.884466 3.322958 3.171905 3.742607 2.329132 17 C 3.263829 3.906543 2.918838 3.404070 2.335577 18 H 2.834542 2.900073 3.339484 3.705048 3.319776 19 H 3.604783 4.128723 2.926725 3.070996 3.309045 20 C 4.372943 5.154258 4.050712 4.680231 1.397946 21 O 5.277050 6.127540 4.716255 5.285394 2.271690 22 C 3.920700 4.436226 4.362225 5.092808 1.398500 23 O 4.525707 4.896771 5.240104 5.993823 2.273251 16 17 18 19 20 16 C 0.000000 17 C 1.379653 0.000000 18 H 1.079278 2.207195 0.000000 19 H 2.206770 1.080320 2.686367 0.000000 20 C 2.305811 1.484268 3.333120 2.228439 0.000000 21 O 3.480070 2.438054 4.483129 2.825928 1.201379 22 C 1.481358 2.313543 2.233324 3.323921 2.273087 23 O 2.437148 3.487256 2.827023 4.470381 3.413216 21 22 23 21 O 0.000000 22 C 3.412955 0.000000 23 O 4.489954 1.201230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338064 -1.012259 1.251527 2 6 0 1.711774 -1.261332 -0.197235 3 6 0 1.375094 1.419264 0.382214 4 6 0 1.098385 0.497370 1.555485 5 1 0 0.474533 -1.615981 1.540771 6 1 0 2.169319 -1.378260 1.866970 7 1 0 0.093541 0.671444 1.952779 8 1 0 1.778142 0.810959 2.359091 9 1 0 1.107007 2.462890 0.530861 10 1 0 1.762429 -2.305629 -0.498775 11 6 0 2.239094 1.052739 -0.595633 12 1 0 2.559462 1.781673 -1.336368 13 6 0 2.398980 -0.335105 -0.899902 14 1 0 2.832486 -0.596551 -1.862893 15 8 0 -2.154148 -0.100848 0.409694 16 6 0 -0.582931 0.728145 -1.096593 17 6 0 -0.493218 -0.647951 -1.138501 18 1 0 -0.271211 1.426917 -1.857769 19 1 0 -0.165183 -1.255021 -1.969735 20 6 0 -1.497046 -1.182193 -0.184580 21 8 0 -1.760250 -2.317552 0.106960 22 6 0 -1.654703 1.084947 -0.138252 23 8 0 -2.078287 2.160376 0.188831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1830552 0.7948737 0.6241789 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.2205973590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.019528 -0.005530 0.003444 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.681142296 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002597022 0.003078406 -0.003231157 2 6 -0.015456255 -0.017318519 0.014412660 3 6 -0.015835039 0.004211289 0.010909539 4 6 0.000341689 0.001315771 -0.002410617 5 1 0.000130634 -0.000916062 -0.000805707 6 1 0.000676356 -0.000468941 0.000579638 7 1 0.000181277 0.000014167 -0.001058836 8 1 -0.000138916 0.000794405 -0.000355485 9 1 0.001512161 0.000159288 -0.001435777 10 1 0.000376055 0.000082359 -0.003885299 11 6 0.010296341 0.000436286 -0.006608324 12 1 -0.000256868 0.000861733 0.003254994 13 6 0.013028064 0.008126942 -0.002073613 14 1 -0.000022178 -0.000916383 0.003225587 15 8 -0.001443235 -0.000228411 0.002239276 16 6 0.001819448 -0.014913789 -0.010919497 17 6 0.004851990 0.014394222 -0.015561603 18 1 -0.001271654 0.001563497 0.003809384 19 1 -0.001416489 -0.000464298 0.003927716 20 6 -0.000326023 0.000805409 0.003941631 21 8 0.000269025 -0.000788944 -0.001330279 22 6 -0.000067357 -0.000197423 0.004905754 23 8 0.000153952 0.000368996 -0.001529985 ------------------------------------------------------------------- Cartesian Forces: Max 0.017318519 RMS 0.006033295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014239290 RMS 0.002076095 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05454 -0.00678 0.00139 0.00584 0.00910 Eigenvalues --- 0.01083 0.01331 0.01392 0.01809 0.02156 Eigenvalues --- 0.02206 0.02432 0.02612 0.02632 0.02791 Eigenvalues --- 0.03166 0.03550 0.03638 0.03958 0.04200 Eigenvalues --- 0.04306 0.04455 0.04525 0.04765 0.04883 Eigenvalues --- 0.05507 0.06614 0.06942 0.07074 0.07218 Eigenvalues --- 0.07697 0.08168 0.10018 0.10524 0.11167 Eigenvalues --- 0.12745 0.13282 0.16942 0.17764 0.18519 Eigenvalues --- 0.19921 0.20195 0.21020 0.22550 0.24749 Eigenvalues --- 0.25096 0.25925 0.27207 0.28018 0.28428 Eigenvalues --- 0.28792 0.28988 0.29060 0.29345 0.29460 Eigenvalues --- 0.29571 0.29584 0.29878 0.30956 0.31687 Eigenvalues --- 0.40484 0.75045 0.75896 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D73 A9 1 -0.59740 -0.53752 -0.17736 -0.14272 0.13597 D85 A15 R6 D67 D86 1 0.13345 0.13043 0.12886 -0.11671 0.10654 RFO step: Lambda0=1.603309244D-03 Lambda=-1.01715982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.08325746 RMS(Int)= 0.00304528 Iteration 2 RMS(Cart)= 0.00384528 RMS(Int)= 0.00113206 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00113204 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86629 -0.00179 0.00000 -0.01917 -0.01857 2.84772 R2 2.94507 0.00239 0.00000 0.00587 0.00614 2.95121 R3 2.06476 0.00095 0.00000 0.00226 0.00226 2.06702 R4 2.07329 0.00050 0.00000 0.00122 0.00122 2.07451 R5 2.05629 0.00031 0.00000 -0.00221 -0.00221 2.05407 R6 2.55210 0.01424 0.00000 0.11873 0.11739 2.66949 R7 4.67653 0.00746 0.00000 -0.14736 -0.14790 4.52863 R8 2.86779 -0.00155 0.00000 -0.00443 -0.00482 2.86298 R9 2.05548 0.00009 0.00000 -0.00125 -0.00125 2.05423 R10 2.56127 0.00950 0.00000 0.08017 0.08133 2.64261 R11 4.81727 0.00493 0.00000 0.01800 0.01839 4.83567 R12 2.06824 0.00066 0.00000 -0.00061 -0.00061 2.06763 R13 2.07542 -0.00002 0.00000 0.00111 0.00111 2.07653 R14 2.05509 0.00058 0.00000 -0.00064 -0.00064 2.05444 R15 2.70188 0.00243 0.00000 -0.04148 -0.04165 2.66024 R16 2.05593 0.00044 0.00000 -0.00060 -0.00060 2.05532 R17 2.64173 -0.00130 0.00000 0.00276 0.00271 2.64444 R18 2.64278 -0.00093 0.00000 0.00471 0.00523 2.64802 R19 2.60717 -0.00837 0.00000 -0.03712 -0.03739 2.56978 R20 2.03954 0.00020 0.00000 0.00116 0.00116 2.04070 R21 2.79936 -0.00090 0.00000 -0.00866 -0.00830 2.79106 R22 2.04151 -0.00085 0.00000 -0.00090 -0.00090 2.04061 R23 2.80486 -0.00060 0.00000 -0.00732 -0.00785 2.79701 R24 2.27028 0.00085 0.00000 0.00032 0.00032 2.27060 R25 2.27000 0.00061 0.00000 0.00055 0.00055 2.27055 A1 1.96411 0.00214 0.00000 0.01023 0.01003 1.97414 A2 1.93568 -0.00121 0.00000 -0.00901 -0.00872 1.92697 A3 1.86957 -0.00111 0.00000 -0.00126 -0.00144 1.86813 A4 1.94126 -0.00032 0.00000 -0.00538 -0.00598 1.93529 A5 1.90737 -0.00011 0.00000 0.00174 0.00248 1.90985 A6 1.84001 0.00047 0.00000 0.00358 0.00354 1.84355 A7 2.01945 0.00114 0.00000 0.00650 0.00562 2.02507 A8 2.10565 0.00041 0.00000 0.00113 0.00245 2.10810 A9 1.67405 -0.00302 0.00000 0.07492 0.07366 1.74770 A10 2.08326 -0.00036 0.00000 -0.00962 -0.00993 2.07334 A11 1.74564 0.00052 0.00000 -0.00196 -0.00131 1.74432 A12 1.65640 -0.00043 0.00000 -0.06568 -0.06671 1.58969 A13 2.01780 0.00046 0.00000 0.00881 0.00902 2.02681 A14 2.10567 0.00182 0.00000 0.00773 0.00790 2.11357 A15 1.71504 -0.00311 0.00000 -0.00384 -0.00519 1.70985 A16 2.11201 -0.00158 0.00000 -0.00938 -0.00992 2.10209 A17 1.72146 0.00072 0.00000 0.02970 0.03073 1.75219 A18 1.56859 0.00021 0.00000 -0.04673 -0.04696 1.52163 A19 1.99283 0.00039 0.00000 0.00561 0.00455 1.99738 A20 1.94557 -0.00004 0.00000 -0.00432 -0.00439 1.94118 A21 1.90086 0.00032 0.00000 0.00487 0.00557 1.90643 A22 1.92990 -0.00040 0.00000 -0.00472 -0.00451 1.92538 A23 1.85395 -0.00041 0.00000 0.00167 0.00211 1.85607 A24 1.83095 0.00012 0.00000 -0.00331 -0.00346 1.82749 A25 2.09202 0.00066 0.00000 -0.01160 -0.01326 2.07876 A26 2.07981 -0.00049 0.00000 0.00539 0.00590 2.08571 A27 2.06318 0.00038 0.00000 0.02754 0.02617 2.08936 A28 2.09220 -0.00240 0.00000 -0.01322 -0.01474 2.07746 A29 2.09264 0.00124 0.00000 0.00406 0.00455 2.09719 A30 2.05577 0.00142 0.00000 0.02096 0.02106 2.07684 A31 1.89805 -0.00197 0.00000 -0.00332 -0.00360 1.89446 A32 1.81119 0.00194 0.00000 0.00627 0.00312 1.81432 A33 1.58255 -0.00095 0.00000 -0.02166 -0.02189 1.56066 A34 1.68618 -0.00338 0.00000 -0.03134 -0.02833 1.65786 A35 2.22128 0.00025 0.00000 0.01720 0.01833 2.23961 A36 1.88277 0.00086 0.00000 0.01051 0.00930 1.89207 A37 2.10514 -0.00024 0.00000 -0.00947 -0.01037 2.09478 A38 1.86879 0.00090 0.00000 0.04129 0.03725 1.90604 A39 1.45335 -0.00023 0.00000 0.07491 0.07675 1.53010 A40 1.84309 -0.00340 0.00000 -0.12416 -0.12368 1.71940 A41 2.21881 0.00077 0.00000 -0.00041 -0.00362 2.21519 A42 1.87078 0.00064 0.00000 0.00585 0.00696 1.87775 A43 2.09163 -0.00023 0.00000 -0.00895 -0.00684 2.08479 A44 1.88882 0.00027 0.00000 -0.00586 -0.00710 1.88172 A45 2.12336 -0.00023 0.00000 0.00157 0.00218 2.12555 A46 2.27089 -0.00005 0.00000 0.00432 0.00495 2.27584 A47 1.88350 0.00019 0.00000 -0.00843 -0.00835 1.87515 A48 2.12526 -0.00049 0.00000 0.00024 0.00017 2.12543 A49 2.27433 0.00030 0.00000 0.00832 0.00826 2.28259 D1 -3.00610 0.00136 0.00000 -0.01449 -0.01386 -3.01996 D2 0.54396 -0.00165 0.00000 -0.00710 -0.00672 0.53724 D3 -1.18884 0.00064 0.00000 0.02391 0.02607 -1.16277 D4 -0.81890 0.00163 0.00000 -0.02084 -0.02097 -0.83986 D5 2.73117 -0.00138 0.00000 -0.01344 -0.01383 2.71733 D6 0.99836 0.00091 0.00000 0.01757 0.01897 1.01732 D7 1.18046 0.00095 0.00000 -0.02192 -0.02201 1.15845 D8 -1.55266 -0.00206 0.00000 -0.01452 -0.01488 -1.56754 D9 2.99772 0.00023 0.00000 0.01649 0.01792 3.01564 D10 -0.06879 -0.00001 0.00000 -0.00595 -0.00559 -0.07438 D11 2.13380 -0.00027 0.00000 -0.01147 -0.01176 2.12204 D12 -2.13747 0.00004 0.00000 -0.01501 -0.01514 -2.15260 D13 -2.25295 0.00020 0.00000 0.00236 0.00299 -2.24996 D14 -0.05036 -0.00006 0.00000 -0.00316 -0.00318 -0.05354 D15 1.96156 0.00025 0.00000 -0.00671 -0.00656 1.95500 D16 2.00586 -0.00013 0.00000 0.00006 0.00065 2.00651 D17 -2.07474 -0.00039 0.00000 -0.00546 -0.00552 -2.08026 D18 -0.06282 -0.00008 0.00000 -0.00900 -0.00890 -0.07172 D19 -0.52887 0.00226 0.00000 0.00240 0.00198 -0.52689 D20 2.92878 0.00106 0.00000 -0.04395 -0.04360 2.88518 D21 3.03589 -0.00121 0.00000 0.00624 0.00564 3.04153 D22 0.21035 -0.00241 0.00000 -0.04010 -0.03994 0.17040 D23 1.21385 -0.00148 0.00000 0.05038 0.04792 1.26178 D24 -1.61169 -0.00268 0.00000 0.00403 0.00234 -1.60935 D25 1.31662 -0.00151 0.00000 -0.14372 -0.14583 1.17079 D26 -2.75280 -0.00069 0.00000 -0.11861 -0.11690 -2.86970 D27 -0.67304 -0.00106 0.00000 -0.11145 -0.11211 -0.78515 D28 -2.91650 -0.00097 0.00000 -0.11844 -0.11999 -3.03649 D29 -0.70273 -0.00016 0.00000 -0.09333 -0.09107 -0.79380 D30 1.37703 -0.00053 0.00000 -0.08616 -0.08627 1.29076 D31 -0.80480 -0.00135 0.00000 -0.14574 -0.14605 -0.95085 D32 1.40897 -0.00054 0.00000 -0.12062 -0.11713 1.29184 D33 -2.79446 -0.00090 0.00000 -0.11346 -0.11233 -2.90679 D34 3.02350 -0.00073 0.00000 0.00363 0.00285 3.02635 D35 0.81276 -0.00065 0.00000 0.00895 0.00895 0.82171 D36 -1.16452 -0.00038 0.00000 0.01419 0.01404 -1.15048 D37 -0.44178 0.00125 0.00000 0.02533 0.02508 -0.41670 D38 -2.65253 0.00133 0.00000 0.03066 0.03119 -2.62134 D39 1.65339 0.00160 0.00000 0.03590 0.03627 1.68965 D40 1.21259 -0.00003 0.00000 -0.03056 -0.03202 1.18057 D41 -0.99816 0.00005 0.00000 -0.02524 -0.02591 -1.02408 D42 -2.97544 0.00032 0.00000 -0.02000 -0.02083 -2.99627 D43 -2.95894 -0.00049 0.00000 0.03819 0.03712 -2.92183 D44 0.51681 -0.00244 0.00000 -0.03869 -0.03842 0.47839 D45 -0.15857 0.00202 0.00000 0.06467 0.06400 -0.09458 D46 -2.96600 0.00007 0.00000 -0.01221 -0.01154 -2.97754 D47 1.58690 0.00283 0.00000 0.06998 0.07089 1.65779 D48 -1.22053 0.00088 0.00000 -0.00690 -0.00464 -1.22517 D49 -0.89022 -0.00028 0.00000 -0.09743 -0.09645 -0.98667 D50 -3.13798 -0.00065 0.00000 -0.10982 -0.10935 3.03586 D51 1.03447 0.00001 0.00000 -0.09456 -0.09459 0.93988 D52 -2.94336 -0.00016 0.00000 -0.11287 -0.11221 -3.05557 D53 1.09207 -0.00054 0.00000 -0.12526 -0.12510 0.96697 D54 -1.01867 0.00012 0.00000 -0.11000 -0.11035 -1.12902 D55 1.22131 0.00133 0.00000 -0.09778 -0.09584 1.12547 D56 -1.02645 0.00096 0.00000 -0.11017 -0.10873 -1.13518 D57 -3.13719 0.00162 0.00000 -0.09491 -0.09398 3.05202 D58 -0.02226 0.00064 0.00000 0.02276 0.02257 0.00031 D59 2.80985 0.00180 0.00000 0.06529 0.06477 2.87462 D60 -2.83520 -0.00134 0.00000 -0.04545 -0.04587 -2.88107 D61 -0.00309 -0.00018 0.00000 -0.00292 -0.00367 -0.00676 D62 0.02970 0.00027 0.00000 0.05268 0.05205 0.08174 D63 -3.12647 0.00003 0.00000 0.05474 0.05406 -3.07241 D64 -0.03965 -0.00036 0.00000 -0.03494 -0.03447 -0.07412 D65 3.11517 -0.00032 0.00000 -0.04449 -0.04356 3.07161 D66 -0.21158 0.00030 0.00000 0.12007 0.12338 -0.08820 D67 -1.86125 -0.00039 0.00000 -0.01006 -0.00717 -1.86841 D68 1.75930 -0.00288 0.00000 -0.00017 0.00180 1.76109 D69 1.56236 0.00076 0.00000 0.10364 0.10433 1.66669 D70 -0.08730 0.00007 0.00000 -0.02649 -0.02623 -0.11353 D71 -2.74995 -0.00242 0.00000 -0.01660 -0.01726 -2.76721 D72 -1.98742 0.00300 0.00000 0.14874 0.15038 -1.83704 D73 2.64610 0.00231 0.00000 0.01862 0.01983 2.66593 D74 -0.01654 -0.00018 0.00000 0.02851 0.02879 0.01225 D75 -1.82914 -0.00063 0.00000 0.00542 0.00774 -1.82141 D76 1.29770 -0.00068 0.00000 0.01596 0.01784 1.31554 D77 0.03506 0.00038 0.00000 0.00278 0.00243 0.03749 D78 -3.12128 0.00034 0.00000 0.01332 0.01254 -3.10874 D79 2.80081 0.00256 0.00000 0.05131 0.05147 2.85228 D80 -0.35553 0.00251 0.00000 0.06185 0.06157 -0.29395 D81 1.98090 -0.00034 0.00000 -0.05870 -0.06055 1.92035 D82 -1.14447 -0.00007 0.00000 -0.06095 -0.06274 -1.20722 D83 -0.00738 -0.00007 0.00000 -0.05082 -0.05069 -0.05807 D84 -3.13275 0.00020 0.00000 -0.05306 -0.05289 3.09754 D85 -2.71156 -0.00265 0.00000 -0.04417 -0.04318 -2.75474 D86 0.44625 -0.00238 0.00000 -0.04641 -0.04538 0.40088 Item Value Threshold Converged? Maximum Force 0.014239 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.372298 0.001800 NO RMS Displacement 0.083567 0.001200 NO Predicted change in Energy=-5.487465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336840 1.152866 1.309617 2 6 0 0.122695 0.825545 1.126570 3 6 0 -0.394644 3.558487 1.177585 4 6 0 -1.629399 2.686656 1.280442 5 1 0 -1.941984 0.626274 0.566013 6 1 0 -1.639154 0.741928 2.281656 7 1 0 -2.339946 2.939307 0.487699 8 1 0 -2.135768 2.976302 2.211663 9 1 0 -0.569991 4.622847 1.043147 10 1 0 0.365525 -0.228705 1.021256 11 6 0 0.854709 3.094152 1.600735 12 1 0 1.673247 3.801583 1.707809 13 6 0 1.124832 1.712756 1.578365 14 1 0 2.155452 1.375674 1.662837 15 8 0 -1.651267 2.003207 -2.058150 16 6 0 0.305900 2.902804 -1.194633 17 6 0 0.436983 1.550543 -1.135857 18 1 0 1.082066 3.652873 -1.160939 19 1 0 1.358254 0.987259 -1.141847 20 6 0 -0.782841 0.956834 -1.727696 21 8 0 -1.075790 -0.192809 -1.918018 22 6 0 -1.000834 3.218559 -1.806330 23 8 0 -1.507166 4.274665 -2.074520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506947 0.000000 3 C 2.586925 2.781944 0.000000 4 C 1.561715 2.560712 1.515021 0.000000 5 H 1.093821 2.148682 3.371372 2.203018 0.000000 6 H 1.097781 2.108395 3.271205 2.187348 1.745999 7 H 2.207519 3.307680 2.154884 1.094143 2.348324 8 H 2.185610 3.302096 2.107076 1.098852 2.875472 9 H 3.563683 3.860865 1.087052 2.219796 4.252366 10 H 2.211320 1.086969 3.865892 3.542066 2.502566 11 C 2.942147 2.430485 1.398408 2.537604 3.870732 12 H 4.029254 3.405709 2.148583 3.511862 4.945319 13 C 2.538805 1.412636 2.424078 2.936499 3.407442 14 H 3.517174 2.173091 3.391627 4.023680 4.307390 15 O 3.487664 3.830962 3.803679 3.407899 2.977699 16 C 3.468738 3.120345 2.558926 3.149301 3.651773 17 C 3.047119 2.396450 3.174185 3.376268 3.067592 18 H 4.266707 3.761232 2.767358 3.774381 4.613842 19 H 3.647003 2.588140 3.881189 4.204937 3.733452 20 C 3.093641 2.997343 3.919177 3.571811 2.591136 21 O 3.506653 3.426795 4.911103 4.339117 2.755286 22 C 3.753547 3.948511 3.063783 3.194711 3.637818 23 O 4.607280 4.979945 3.510954 3.713823 4.524626 6 7 8 9 10 6 H 0.000000 7 H 2.921962 0.000000 8 H 2.289967 1.736406 0.000000 9 H 4.211715 2.505109 2.555034 0.000000 10 H 2.559194 4.200066 4.236225 4.940975 0.000000 11 C 3.495134 3.386539 3.054516 2.162772 3.408296 12 H 4.545634 4.282278 3.929828 2.479590 4.292402 13 C 3.012763 3.833883 3.553748 3.409914 2.157821 14 H 3.896615 4.902499 4.612785 4.284412 2.487870 15 O 4.519390 2.798555 4.406013 4.201157 4.304837 16 C 4.531799 3.135614 4.191658 2.955232 3.836674 17 C 4.079657 3.503702 4.456200 3.898860 2.797136 18 H 5.265937 3.864886 4.710270 2.920297 4.510217 19 H 4.556864 4.488050 5.235504 4.659380 2.672657 20 C 4.105406 3.356001 4.628953 4.600275 3.206398 21 O 4.339167 4.146771 5.312351 5.675815 3.273837 22 C 4.822115 2.670913 4.182228 3.205803 4.663241 23 O 5.610162 3.006937 4.522416 3.274046 5.776777 11 12 13 14 15 11 C 0.000000 12 H 1.087165 0.000000 13 C 1.407736 2.163495 0.000000 14 H 2.156144 2.473778 1.087630 0.000000 15 O 4.567003 5.335634 4.584248 5.360098 0.000000 16 C 2.855151 3.331908 3.126721 3.730697 2.320655 17 C 3.169568 3.831705 2.804719 3.288830 2.327298 18 H 2.826783 2.932801 3.357033 3.783054 3.316246 19 H 3.494898 4.017484 2.824957 2.941537 3.305900 20 C 4.281139 5.091921 3.891102 4.506074 1.399378 21 O 5.187732 6.054667 4.549572 5.071842 2.274488 22 C 3.881573 4.454189 4.271072 5.039195 1.401270 23 O 4.525435 4.964358 5.180189 5.982203 2.276083 16 17 18 19 20 16 C 0.000000 17 C 1.359870 0.000000 18 H 1.079894 2.199216 0.000000 19 H 2.186217 1.079845 2.679951 0.000000 20 C 2.292664 1.480113 3.326817 2.220007 0.000000 21 O 3.466290 2.437116 4.474235 2.814173 1.201549 22 C 1.476966 2.301984 2.223427 3.314443 2.273566 23 O 2.437912 3.475866 2.815205 4.459546 3.413639 21 22 23 21 O 0.000000 22 C 3.414019 0.000000 23 O 4.490980 1.201523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196767 -0.906886 1.372595 2 6 0 1.519638 -1.339974 -0.034203 3 6 0 1.444772 1.423482 0.277123 4 6 0 1.099713 0.643892 1.529506 5 1 0 0.280126 -1.392090 1.720143 6 1 0 1.997361 -1.289851 2.018746 7 1 0 0.116392 0.943255 1.904486 8 1 0 1.805973 0.974228 2.303813 9 1 0 1.279707 2.497040 0.320814 10 1 0 1.482972 -2.409568 -0.224269 11 6 0 2.261881 0.872078 -0.714760 12 1 0 2.657787 1.518919 -1.493722 13 6 0 2.305894 -0.525349 -0.879027 14 1 0 2.732430 -0.935738 -1.791488 15 8 0 -2.056289 -0.053331 0.449087 16 6 0 -0.555166 0.706606 -1.149214 17 6 0 -0.482133 -0.651276 -1.157404 18 1 0 -0.241857 1.398665 -1.916719 19 1 0 -0.182642 -1.279817 -1.982816 20 6 0 -1.468755 -1.158129 -0.177398 21 8 0 -1.771186 -2.284504 0.111629 22 6 0 -1.572006 1.113009 -0.158102 23 8 0 -1.976510 2.201615 0.150073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1658608 0.8284891 0.6496763 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.9632957277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.028752 0.001965 0.017972 Ang= 3.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679617919 A.U. after 14 cycles NFock= 14 Conv=0.67D-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 0.000467726 0.005280838 -0.003071575 2 6 0.025276036 0.014605879 0.022800360 3 6 0.017242994 -0.010119898 0.015181837 4 6 0.001535744 0.001393121 -0.001493860 5 1 -0.000268899 -0.000969735 0.000410695 6 1 0.000397881 -0.000285628 0.000230349 7 1 0.000020454 0.000396620 -0.000931003 8 1 0.000237382 0.000087782 0.000079569 9 1 0.001490750 0.000115104 -0.001177230 10 1 0.000834764 -0.000075731 -0.003212932 11 6 -0.023230423 0.017555032 -0.009478377 12 1 0.000280156 0.000035912 0.001452631 13 6 -0.022419820 -0.026337266 -0.010281227 14 1 -0.000908086 -0.001694674 0.001064427 15 8 -0.001604325 -0.001561451 0.000501757 16 6 -0.002090213 0.013529675 -0.007785952 17 6 0.005823556 -0.010947303 -0.011015870 18 1 -0.000413364 -0.000075068 0.002313799 19 1 -0.000544546 -0.000773699 0.002668040 20 6 -0.002623933 0.001214595 0.000148432 21 8 -0.000114641 -0.000436876 -0.000491637 22 6 0.001387399 -0.001359075 0.002721702 23 8 -0.000776593 0.000421847 -0.000633934 ------------------------------------------------------------------- Cartesian Forces: Max 0.026337266 RMS 0.008404119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030258985 RMS 0.003502901 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05132 -0.00674 0.00199 0.00573 0.00889 Eigenvalues --- 0.01085 0.01318 0.01360 0.01771 0.02114 Eigenvalues --- 0.02179 0.02388 0.02594 0.02636 0.02764 Eigenvalues --- 0.03263 0.03560 0.03630 0.03934 0.04194 Eigenvalues --- 0.04291 0.04422 0.04452 0.04730 0.04770 Eigenvalues --- 0.05442 0.06547 0.06888 0.07038 0.07116 Eigenvalues --- 0.07673 0.08104 0.09980 0.10529 0.11070 Eigenvalues --- 0.12590 0.13249 0.16779 0.17942 0.18501 Eigenvalues --- 0.20054 0.20303 0.21530 0.23116 0.24712 Eigenvalues --- 0.25183 0.25918 0.27287 0.28147 0.28589 Eigenvalues --- 0.28908 0.29041 0.29114 0.29346 0.29460 Eigenvalues --- 0.29570 0.29584 0.29877 0.31580 0.33137 Eigenvalues --- 0.40279 0.75044 0.75895 Eigenvectors required to have negative eigenvalues: R11 R7 R15 D85 D73 1 -0.62500 -0.45927 -0.16073 0.15489 -0.14990 A15 D80 D86 D79 D67 1 0.13588 -0.13124 0.12778 -0.11797 -0.11387 RFO step: Lambda0=3.901236177D-03 Lambda=-9.03937865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.05748583 RMS(Int)= 0.00360061 Iteration 2 RMS(Cart)= 0.00584466 RMS(Int)= 0.00043401 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00043399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84772 0.00007 0.00000 0.01060 0.01049 2.85821 R2 2.95121 -0.00238 0.00000 -0.01328 -0.01389 2.93732 R3 2.06702 0.00033 0.00000 -0.00034 -0.00034 2.06668 R4 2.07451 0.00020 0.00000 -0.00074 -0.00074 2.07376 R5 2.05407 0.00057 0.00000 0.00060 0.00060 2.05467 R6 2.66949 -0.03026 0.00000 -0.06537 -0.06543 2.60407 R7 4.52863 0.00640 0.00000 -0.07420 -0.07394 4.45470 R8 2.86298 -0.00470 0.00000 0.00377 0.00340 2.86637 R9 2.05423 0.00002 0.00000 0.00194 0.00194 2.05617 R10 2.64261 -0.02236 0.00000 -0.04300 -0.04216 2.60045 R11 4.83567 0.00351 0.00000 -0.24531 -0.24568 4.58999 R12 2.06763 0.00076 0.00000 -0.00071 -0.00071 2.06692 R13 2.07653 -0.00002 0.00000 -0.00102 -0.00102 2.07551 R14 2.05444 0.00038 0.00000 -0.00087 -0.00087 2.05358 R15 2.66024 0.01356 0.00000 -0.00022 0.00057 2.66081 R16 2.05532 -0.00026 0.00000 -0.00122 -0.00122 2.05410 R17 2.64444 0.00074 0.00000 0.00445 0.00452 2.64897 R18 2.64802 0.00277 0.00000 -0.00316 -0.00317 2.64484 R19 2.56978 0.00884 0.00000 0.06483 0.06462 2.63440 R20 2.04070 -0.00028 0.00000 0.00075 0.00075 2.04145 R21 2.79106 -0.00094 0.00000 0.00026 0.00017 2.79123 R22 2.04061 -0.00007 0.00000 0.00086 0.00086 2.04147 R23 2.79701 0.00171 0.00000 -0.00012 -0.00005 2.79696 R24 2.27060 0.00053 0.00000 0.00112 0.00112 2.27172 R25 2.27055 0.00083 0.00000 0.00103 0.00103 2.27158 A1 1.97414 0.00125 0.00000 0.00043 0.00044 1.97458 A2 1.92697 -0.00050 0.00000 -0.00023 -0.00014 1.92682 A3 1.86813 -0.00079 0.00000 -0.00666 -0.00675 1.86138 A4 1.93529 0.00065 0.00000 0.00099 0.00081 1.93610 A5 1.90985 -0.00077 0.00000 0.00304 0.00321 1.91306 A6 1.84355 0.00000 0.00000 0.00235 0.00234 1.84589 A7 2.02507 0.00098 0.00000 -0.00090 -0.00129 2.02379 A8 2.10810 -0.00207 0.00000 -0.00241 -0.00255 2.10555 A9 1.74770 -0.00194 0.00000 0.01725 0.01806 1.76576 A10 2.07334 0.00142 0.00000 0.00490 0.00545 2.07878 A11 1.74432 -0.00167 0.00000 -0.01506 -0.01487 1.72945 A12 1.58969 0.00272 0.00000 -0.00615 -0.00712 1.58257 A13 2.02681 -0.00008 0.00000 -0.00057 -0.00113 2.02568 A14 2.11357 -0.00081 0.00000 -0.00152 -0.00217 2.11140 A15 1.70985 -0.00019 0.00000 0.02804 0.02760 1.73745 A16 2.10209 0.00097 0.00000 -0.01256 -0.01265 2.08944 A17 1.75219 -0.00171 0.00000 -0.00331 -0.00272 1.74947 A18 1.52163 0.00157 0.00000 0.02270 0.02253 1.54415 A19 1.99738 -0.00124 0.00000 -0.01724 -0.01752 1.97985 A20 1.94118 0.00146 0.00000 -0.00362 -0.00368 1.93750 A21 1.90643 -0.00048 0.00000 0.00995 0.01017 1.91661 A22 1.92538 0.00000 0.00000 0.00318 0.00306 1.92845 A23 1.85607 0.00030 0.00000 0.00811 0.00831 1.86438 A24 1.82749 0.00001 0.00000 0.00211 0.00205 1.82954 A25 2.07876 0.00020 0.00000 0.00779 0.00769 2.08645 A26 2.08571 0.00077 0.00000 0.00072 0.00060 2.08631 A27 2.08936 -0.00070 0.00000 -0.00053 -0.00088 2.08847 A28 2.07746 0.00264 0.00000 -0.00177 -0.00267 2.07479 A29 2.09719 -0.00280 0.00000 -0.00246 -0.00214 2.09505 A30 2.07684 0.00036 0.00000 0.00555 0.00603 2.08287 A31 1.89446 0.00155 0.00000 0.00577 0.00569 1.90014 A32 1.81432 -0.00082 0.00000 0.03113 0.02987 1.84418 A33 1.56066 -0.00011 0.00000 0.00807 0.00846 1.56912 A34 1.65786 0.00032 0.00000 -0.00414 -0.00324 1.65462 A35 2.23961 -0.00089 0.00000 -0.01234 -0.01293 2.22669 A36 1.89207 -0.00058 0.00000 -0.00262 -0.00245 1.88962 A37 2.09478 0.00179 0.00000 0.00202 0.00178 2.09656 A38 1.90604 -0.00280 0.00000 -0.03187 -0.03337 1.87267 A39 1.53010 0.00020 0.00000 0.07193 0.07284 1.60294 A40 1.71940 0.00147 0.00000 -0.03059 -0.03158 1.68782 A41 2.21519 0.00045 0.00000 -0.00498 -0.00527 2.20992 A42 1.87775 -0.00085 0.00000 -0.01811 -0.01825 1.85949 A43 2.08479 0.00111 0.00000 0.01608 0.01637 2.10117 A44 1.88172 -0.00026 0.00000 0.01015 0.01014 1.89186 A45 2.12555 -0.00007 0.00000 -0.00830 -0.00830 2.11724 A46 2.27584 0.00032 0.00000 -0.00180 -0.00181 2.27403 A47 1.87515 0.00018 0.00000 0.00305 0.00283 1.87799 A48 2.12543 -0.00083 0.00000 -0.00160 -0.00149 2.12394 A49 2.28259 0.00065 0.00000 -0.00146 -0.00135 2.28124 D1 -3.01996 0.00020 0.00000 0.00499 0.00513 -3.01483 D2 0.53724 -0.00101 0.00000 -0.00029 -0.00036 0.53688 D3 -1.16277 -0.00251 0.00000 -0.00311 -0.00244 -1.16521 D4 -0.83986 0.00162 0.00000 0.00644 0.00642 -0.83344 D5 2.71733 0.00040 0.00000 0.00116 0.00094 2.71827 D6 1.01732 -0.00109 0.00000 -0.00165 -0.00115 1.01618 D7 1.15845 0.00094 0.00000 0.00544 0.00542 1.16387 D8 -1.56754 -0.00028 0.00000 0.00017 -0.00006 -1.56760 D9 3.01564 -0.00177 0.00000 -0.00265 -0.00215 3.01349 D10 -0.07438 0.00014 0.00000 0.04537 0.04550 -0.02888 D11 2.12204 0.00037 0.00000 0.03274 0.03275 2.15479 D12 -2.15260 0.00092 0.00000 0.03915 0.03918 -2.11342 D13 -2.24996 -0.00066 0.00000 0.04457 0.04472 -2.20524 D14 -0.05354 -0.00044 0.00000 0.03194 0.03197 -0.02157 D15 1.95500 0.00011 0.00000 0.03835 0.03840 1.99340 D16 2.00651 -0.00058 0.00000 0.03932 0.03946 2.04597 D17 -2.08026 -0.00035 0.00000 0.02670 0.02672 -2.05354 D18 -0.07172 0.00019 0.00000 0.03310 0.03314 -0.03857 D19 -0.52689 0.00084 0.00000 -0.04126 -0.04146 -0.56834 D20 2.88518 -0.00006 0.00000 -0.04763 -0.04754 2.83763 D21 3.04153 -0.00027 0.00000 -0.04528 -0.04548 2.99605 D22 0.17040 -0.00117 0.00000 -0.05164 -0.05156 0.11884 D23 1.26178 -0.00008 0.00000 -0.02515 -0.02502 1.23675 D24 -1.60935 -0.00098 0.00000 -0.03152 -0.03111 -1.64046 D25 1.17079 0.00016 0.00000 -0.08129 -0.07996 1.09083 D26 -2.86970 0.00009 0.00000 -0.06417 -0.06374 -2.93345 D27 -0.78515 0.00130 0.00000 -0.03834 -0.03839 -0.82353 D28 -3.03649 0.00012 0.00000 -0.08163 -0.08056 -3.11705 D29 -0.79380 0.00005 0.00000 -0.06450 -0.06434 -0.85814 D30 1.29076 0.00126 0.00000 -0.03867 -0.03899 1.25177 D31 -0.95085 0.00194 0.00000 -0.07974 -0.07812 -1.02897 D32 1.29184 0.00187 0.00000 -0.06262 -0.06190 1.22994 D33 -2.90679 0.00308 0.00000 -0.03679 -0.03654 -2.94333 D34 3.02635 0.00060 0.00000 0.00063 0.00055 3.02691 D35 0.82171 -0.00039 0.00000 0.01655 0.01667 0.83838 D36 -1.15048 -0.00056 0.00000 0.00830 0.00835 -1.14213 D37 -0.41670 0.00107 0.00000 -0.05433 -0.05433 -0.47102 D38 -2.62134 0.00008 0.00000 -0.03841 -0.03821 -2.65955 D39 1.68965 -0.00008 0.00000 -0.04666 -0.04653 1.64313 D40 1.18057 0.00269 0.00000 -0.01080 -0.01127 1.16929 D41 -1.02408 0.00170 0.00000 0.00512 0.00484 -1.01923 D42 -2.99627 0.00153 0.00000 -0.00313 -0.00347 -2.99974 D43 -2.92183 0.00067 0.00000 0.05359 0.05358 -2.86825 D44 0.47839 -0.00041 0.00000 0.01923 0.01927 0.49767 D45 -0.09458 0.00096 0.00000 -0.00158 -0.00123 -0.09581 D46 -2.97754 -0.00012 0.00000 -0.03593 -0.03553 -3.01307 D47 1.65779 -0.00004 0.00000 0.00721 0.00785 1.66564 D48 -1.22517 -0.00112 0.00000 -0.02715 -0.02645 -1.25162 D49 -0.98667 -0.00188 0.00000 -0.07780 -0.07846 -1.06514 D50 3.03586 -0.00075 0.00000 -0.07337 -0.07393 2.96194 D51 0.93988 -0.00255 0.00000 -0.07600 -0.07638 0.86350 D52 -3.05557 -0.00130 0.00000 -0.08433 -0.08458 -3.14015 D53 0.96697 -0.00017 0.00000 -0.07990 -0.08004 0.88692 D54 -1.12902 -0.00197 0.00000 -0.08254 -0.08250 -1.21152 D55 1.12547 -0.00249 0.00000 -0.07555 -0.07578 1.04969 D56 -1.13518 -0.00136 0.00000 -0.07112 -0.07124 -1.20642 D57 3.05202 -0.00316 0.00000 -0.07376 -0.07370 2.97832 D58 0.00031 0.00056 0.00000 0.03353 0.03394 0.03425 D59 2.87462 0.00095 0.00000 0.03858 0.03872 2.91334 D60 -2.88107 -0.00067 0.00000 -0.00229 -0.00168 -2.88275 D61 -0.00676 -0.00028 0.00000 0.00276 0.00309 -0.00367 D62 0.08174 -0.00031 0.00000 0.02212 0.02231 0.10405 D63 -3.07241 -0.00082 0.00000 0.02515 0.02524 -3.04717 D64 -0.07412 0.00019 0.00000 -0.01331 -0.01304 -0.08716 D65 3.07161 0.00033 0.00000 -0.01142 -0.01121 3.06040 D66 -0.08820 -0.00041 0.00000 0.07698 0.07755 -0.01064 D67 -1.86841 0.00145 0.00000 0.00907 0.01009 -1.85832 D68 1.76109 -0.00031 0.00000 0.02014 0.02092 1.78202 D69 1.66669 -0.00162 0.00000 0.10928 0.10871 1.77540 D70 -0.11353 0.00024 0.00000 0.04137 0.04125 -0.07227 D71 -2.76721 -0.00152 0.00000 0.05245 0.05208 -2.71512 D72 -1.83704 -0.00026 0.00000 0.07043 0.07042 -1.76662 D73 2.66593 0.00160 0.00000 0.00252 0.00296 2.66889 D74 0.01225 -0.00016 0.00000 0.01359 0.01379 0.02604 D75 -1.82141 0.00078 0.00000 -0.03221 -0.03157 -1.85298 D76 1.31554 0.00061 0.00000 -0.03434 -0.03363 1.28191 D77 0.03749 -0.00009 0.00000 -0.00092 -0.00126 0.03623 D78 -3.10874 -0.00026 0.00000 -0.00305 -0.00332 -3.11207 D79 2.85228 0.00053 0.00000 -0.03939 -0.03970 2.81259 D80 -0.29395 0.00037 0.00000 -0.04151 -0.04175 -0.33571 D81 1.92035 -0.00236 0.00000 -0.07453 -0.07488 1.84547 D82 -1.20722 -0.00178 0.00000 -0.07786 -0.07811 -1.28533 D83 -0.05807 0.00034 0.00000 -0.02178 -0.02183 -0.07990 D84 3.09754 0.00092 0.00000 -0.02511 -0.02506 3.07248 D85 -2.75474 -0.00110 0.00000 -0.00572 -0.00552 -2.76026 D86 0.40088 -0.00052 0.00000 -0.00905 -0.00876 0.39212 Item Value Threshold Converged? Maximum Force 0.030259 0.000450 NO RMS Force 0.003503 0.000300 NO Maximum Displacement 0.234388 0.001800 NO RMS Displacement 0.059831 0.001200 NO Predicted change in Energy=-3.157481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358436 1.190901 1.275867 2 6 0 0.101598 0.835726 1.103235 3 6 0 -0.356282 3.549554 1.118567 4 6 0 -1.620016 2.723035 1.262031 5 1 0 -1.965908 0.684017 0.520818 6 1 0 -1.671857 0.772454 2.240713 7 1 0 -2.342648 2.990497 0.485765 8 1 0 -2.094146 3.028282 2.204537 9 1 0 -0.497573 4.621022 0.992447 10 1 0 0.323042 -0.221960 0.983028 11 6 0 0.857922 3.067905 1.551430 12 1 0 1.691997 3.752980 1.677605 13 6 0 1.088842 1.678997 1.564928 14 1 0 2.102101 1.308817 1.698372 15 8 0 -1.649035 1.936431 -1.977898 16 6 0 0.276819 2.928507 -1.142653 17 6 0 0.486996 1.550772 -1.109715 18 1 0 1.023703 3.709004 -1.145961 19 1 0 1.440039 1.043297 -1.144695 20 6 0 -0.715852 0.926663 -1.704947 21 8 0 -0.956080 -0.226916 -1.943040 22 6 0 -1.059986 3.179276 -1.718642 23 8 0 -1.631199 4.210348 -1.954385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512498 0.000000 3 C 2.567547 2.752227 0.000000 4 C 1.554364 2.559513 1.516818 0.000000 5 H 1.093641 2.153325 3.340584 2.196959 0.000000 6 H 1.097387 2.107843 3.271427 2.182950 1.747090 7 H 2.198063 3.316421 2.158387 1.093765 2.337308 8 H 2.186245 3.292637 2.114527 1.098314 2.889106 9 H 3.547836 3.834024 1.088077 2.221465 4.228291 10 H 2.215694 1.087284 3.834601 3.539252 2.504740 11 C 2.917417 2.399068 1.376099 2.518504 3.836548 12 H 4.003846 3.371889 2.132921 3.493267 4.912937 13 C 2.512164 1.378012 2.405537 2.918848 3.378113 14 H 3.488228 2.140097 3.376496 4.005566 4.280854 15 O 3.350709 3.710748 3.723099 3.334176 2.812923 16 C 3.397436 3.074809 2.428916 3.069643 3.582555 17 C 3.037454 2.357323 3.109901 3.382141 3.070284 18 H 4.228556 3.763627 2.656665 3.709422 4.567984 19 H 3.703022 2.624443 3.824977 4.240022 3.808345 20 C 3.060717 2.926155 3.870540 3.584330 2.564283 21 O 3.540263 3.395245 4.898461 4.406303 2.814277 22 C 3.606909 3.847662 2.946533 3.066954 3.473068 23 O 4.430122 4.872340 3.391916 3.543664 4.321304 6 7 8 9 10 6 H 0.000000 7 H 2.906805 0.000000 8 H 2.295299 1.737055 0.000000 9 H 4.212907 2.513890 2.560278 0.000000 10 H 2.559346 4.203933 4.230715 4.912023 0.000000 11 C 3.484823 3.374209 3.023710 2.135884 3.381181 12 H 4.529475 4.275538 3.890722 2.452989 4.261059 13 C 2.983281 3.828806 3.515833 3.391159 2.130421 14 H 3.850270 4.904514 4.563031 4.269348 2.453579 15 O 4.376305 2.767994 4.345460 4.166034 4.161108 16 C 4.460165 3.084996 4.103062 2.832481 3.800802 17 C 4.061010 3.553203 4.453044 3.849012 2.747550 18 H 5.230577 3.809345 4.627116 2.778281 4.525041 19 H 4.606326 4.556173 5.258135 4.595850 2.715835 20 C 4.062753 3.421271 4.647641 4.579506 3.102232 21 O 4.360604 4.263029 5.393877 5.685932 3.193439 22 C 4.673722 2.557396 4.060003 3.121689 4.558530 23 O 5.423985 2.819313 4.348360 3.183957 5.665051 11 12 13 14 15 11 C 0.000000 12 H 1.086705 0.000000 13 C 1.408038 2.162845 0.000000 14 H 2.159621 2.478416 1.086984 0.000000 15 O 4.474508 5.274945 4.484848 5.289602 0.000000 16 C 2.759565 3.261340 3.090575 3.745194 2.321801 17 C 3.085607 3.751120 2.744518 3.248456 2.337756 18 H 2.777482 2.901909 3.387343 3.874799 3.313256 19 H 3.421548 3.920618 2.805265 2.931188 3.321791 20 C 4.203056 5.022695 3.809858 4.435030 1.401772 21 O 5.133982 5.996746 4.485539 4.997083 2.271888 22 C 3.792644 4.408746 4.201207 5.017310 1.399591 23 O 4.448779 4.944104 5.117805 5.974868 2.274108 16 17 18 19 20 16 C 0.000000 17 C 1.394063 0.000000 18 H 1.080289 2.224261 0.000000 19 H 2.215198 1.080299 2.698024 0.000000 20 C 2.304116 1.480087 3.328655 2.230550 0.000000 21 O 3.480999 2.436611 4.477315 2.827045 1.202141 22 C 1.477056 2.327223 2.224935 3.337955 2.278790 23 O 2.437736 3.503364 2.820178 4.485344 3.417992 21 22 23 21 O 0.000000 22 C 3.415157 0.000000 23 O 4.488343 1.202068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087639 -0.798451 1.452451 2 6 0 1.419647 -1.375850 0.094499 3 6 0 1.449376 1.375906 0.135781 4 6 0 1.082349 0.755800 1.470509 5 1 0 0.135163 -1.196599 1.813446 6 1 0 1.849764 -1.172270 2.147925 7 1 0 0.119952 1.140651 1.819800 8 1 0 1.814089 1.122088 2.203096 9 1 0 1.351747 2.457482 0.068151 10 1 0 1.316671 -2.453910 -0.002299 11 6 0 2.251177 0.706042 -0.759789 12 1 0 2.708626 1.250972 -1.581202 13 6 0 2.254670 -0.701954 -0.770091 14 1 0 2.713307 -1.227337 -1.603853 15 8 0 -2.002503 0.015535 0.444632 16 6 0 -0.477280 0.685917 -1.172478 17 6 0 -0.462253 -0.707992 -1.158254 18 1 0 -0.165249 1.340008 -1.973618 19 1 0 -0.191038 -1.357890 -1.977473 20 6 0 -1.483803 -1.130395 -0.174044 21 8 0 -1.866301 -2.229800 0.126202 22 6 0 -1.471074 1.148344 -0.182411 23 8 0 -1.825662 2.258340 0.112790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1702108 0.8615153 0.6694510 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7941579961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 0.027901 0.006078 0.019814 Ang= 3.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679398755 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001153507 0.001276632 -0.003877993 2 6 0.002115155 -0.004174299 0.009933803 3 6 -0.001813548 0.000446545 0.007985781 4 6 0.001509732 0.002192439 -0.002622140 5 1 -0.000508978 -0.000996962 0.000640010 6 1 0.000369343 -0.000607629 0.000115491 7 1 -0.000068141 0.000908926 -0.000301448 8 1 0.001039302 0.000075717 0.000451344 9 1 0.000403388 -0.000551816 -0.002143451 10 1 -0.000200325 -0.000371451 -0.001808779 11 6 -0.002440700 0.006716557 0.004273580 12 1 0.000839449 0.000138897 0.000578188 13 6 0.000838192 -0.004500360 0.000427791 14 1 0.000389136 -0.000369478 0.000157568 15 8 -0.000790959 -0.001292095 0.000865637 16 6 0.001419020 -0.008863466 -0.005466079 17 6 -0.005289373 0.014537146 -0.010701506 18 1 -0.000501745 -0.000390107 0.001147153 19 1 -0.001073136 -0.001008201 0.002126211 20 6 -0.000037002 -0.000717929 -0.001324548 21 8 -0.000189704 -0.000222632 0.000180066 22 6 0.003496901 -0.002655242 -0.000551352 23 8 -0.000659513 0.000428807 -0.000085327 ------------------------------------------------------------------- Cartesian Forces: Max 0.014537146 RMS 0.003453374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008195956 RMS 0.001523716 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04852 -0.00586 0.00133 0.00600 0.00888 Eigenvalues --- 0.01082 0.01329 0.01361 0.01776 0.02157 Eigenvalues --- 0.02370 0.02535 0.02605 0.02748 0.02908 Eigenvalues --- 0.03321 0.03618 0.03688 0.03951 0.04195 Eigenvalues --- 0.04298 0.04402 0.04468 0.04695 0.04789 Eigenvalues --- 0.05465 0.06565 0.06855 0.07026 0.07113 Eigenvalues --- 0.07685 0.08108 0.10004 0.10539 0.11086 Eigenvalues --- 0.12594 0.13391 0.16801 0.17945 0.18476 Eigenvalues --- 0.20046 0.20292 0.21600 0.23357 0.24710 Eigenvalues --- 0.25278 0.25959 0.27309 0.28267 0.28608 Eigenvalues --- 0.28926 0.29059 0.29184 0.29356 0.29460 Eigenvalues --- 0.29574 0.29586 0.29878 0.31607 0.34914 Eigenvalues --- 0.40860 0.75044 0.75895 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D73 R15 1 0.58579 0.44513 -0.16341 0.15952 0.15851 D86 D80 A15 D79 D67 1 -0.13650 0.13483 -0.12681 0.11972 0.11561 RFO step: Lambda0=2.475401715D-03 Lambda=-5.87594477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12141607 RMS(Int)= 0.00498739 Iteration 2 RMS(Cart)= 0.00639175 RMS(Int)= 0.00178369 Iteration 3 RMS(Cart)= 0.00001461 RMS(Int)= 0.00178366 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85821 -0.00086 0.00000 -0.00748 -0.00632 2.85189 R2 2.93732 0.00153 0.00000 0.00419 0.00559 2.94291 R3 2.06668 0.00030 0.00000 0.00144 0.00144 2.06813 R4 2.07376 0.00023 0.00000 0.00174 0.00174 2.07550 R5 2.05467 0.00052 0.00000 0.00019 0.00019 2.05486 R6 2.60407 0.00085 0.00000 0.00839 0.00764 2.61171 R7 4.45470 0.00710 0.00000 0.18041 0.17984 4.63454 R8 2.86637 -0.00336 0.00000 -0.00207 -0.00216 2.86421 R9 2.05617 -0.00035 0.00000 0.00017 0.00017 2.05634 R10 2.60045 0.00033 0.00000 -0.00371 -0.00330 2.59715 R11 4.58999 0.00680 0.00000 -0.02722 -0.02739 4.56260 R12 2.06692 0.00048 0.00000 0.00235 0.00235 2.06927 R13 2.07551 -0.00004 0.00000 -0.00013 -0.00013 2.07538 R14 2.05358 0.00080 0.00000 0.00047 0.00047 2.05404 R15 2.66081 0.00546 0.00000 -0.00038 -0.00073 2.66008 R16 2.05410 0.00051 0.00000 0.00018 0.00018 2.05429 R17 2.64897 -0.00212 0.00000 0.00030 0.00031 2.64927 R18 2.64484 0.00014 0.00000 -0.00668 -0.00601 2.63883 R19 2.63440 -0.00820 0.00000 -0.00561 -0.00674 2.62766 R20 2.04145 -0.00063 0.00000 -0.00011 -0.00011 2.04134 R21 2.79123 -0.00111 0.00000 0.00601 0.00639 2.79762 R22 2.04147 -0.00054 0.00000 -0.00045 -0.00045 2.04102 R23 2.79696 0.00080 0.00000 0.00393 0.00329 2.80025 R24 2.27172 0.00022 0.00000 0.00016 0.00016 2.27188 R25 2.27158 0.00069 0.00000 -0.00097 -0.00097 2.27061 A1 1.97458 0.00036 0.00000 -0.01310 -0.01322 1.96137 A2 1.92682 -0.00008 0.00000 -0.00338 -0.00298 1.92384 A3 1.86138 -0.00060 0.00000 0.00981 0.00953 1.87091 A4 1.93610 0.00027 0.00000 0.01202 0.01086 1.94696 A5 1.91306 0.00027 0.00000 -0.00384 -0.00257 1.91049 A6 1.84589 -0.00029 0.00000 -0.00087 -0.00090 1.84500 A7 2.02379 0.00074 0.00000 0.00727 0.00720 2.03099 A8 2.10555 -0.00049 0.00000 0.01757 0.01751 2.12307 A9 1.76576 -0.00446 0.00000 -0.04633 -0.04823 1.71753 A10 2.07878 0.00003 0.00000 -0.01077 -0.01107 2.06771 A11 1.72945 0.00026 0.00000 0.01210 0.01492 1.74437 A12 1.58257 0.00347 0.00000 -0.00025 -0.00127 1.58130 A13 2.02568 0.00030 0.00000 -0.01255 -0.01160 2.01408 A14 2.11140 0.00036 0.00000 0.01608 0.01639 2.12779 A15 1.73745 -0.00407 0.00000 0.04453 0.04200 1.77946 A16 2.08944 -0.00054 0.00000 -0.00110 -0.00213 2.08731 A17 1.74947 0.00010 0.00000 -0.02513 -0.02246 1.72701 A18 1.54415 0.00357 0.00000 -0.02477 -0.02586 1.51830 A19 1.97985 0.00087 0.00000 0.00705 0.00581 1.98566 A20 1.93750 0.00010 0.00000 0.00487 0.00461 1.94211 A21 1.91661 0.00004 0.00000 -0.00694 -0.00591 1.91069 A22 1.92845 -0.00052 0.00000 -0.00223 -0.00207 1.92637 A23 1.86438 -0.00094 0.00000 -0.00418 -0.00356 1.86082 A24 1.82954 0.00037 0.00000 0.00040 0.00020 1.82974 A25 2.08645 0.00101 0.00000 0.00768 0.00740 2.09384 A26 2.08631 -0.00095 0.00000 -0.01450 -0.01440 2.07191 A27 2.08847 -0.00030 0.00000 -0.00105 -0.00190 2.08657 A28 2.07479 -0.00035 0.00000 0.00791 0.00710 2.08189 A29 2.09505 0.00007 0.00000 -0.00823 -0.00789 2.08715 A30 2.08287 0.00016 0.00000 -0.00114 -0.00103 2.08184 A31 1.90014 -0.00210 0.00000 0.00102 0.00032 1.90047 A32 1.84418 0.00101 0.00000 0.00841 0.00090 1.84509 A33 1.56912 -0.00096 0.00000 0.01836 0.01996 1.58908 A34 1.65462 0.00042 0.00000 -0.02044 -0.01556 1.63906 A35 2.22669 -0.00003 0.00000 -0.00709 -0.00534 2.22134 A36 1.88962 -0.00062 0.00000 0.00014 -0.00102 1.88860 A37 2.09656 0.00054 0.00000 0.00315 0.00307 2.09963 A38 1.87267 0.00067 0.00000 -0.02161 -0.02889 1.84378 A39 1.60294 -0.00137 0.00000 -0.09897 -0.09447 1.50847 A40 1.68782 -0.00022 0.00000 0.10241 0.10425 1.79207 A41 2.20992 -0.00028 0.00000 0.02294 0.02032 2.23024 A42 1.85949 0.00191 0.00000 0.00048 0.00071 1.86021 A43 2.10117 -0.00118 0.00000 -0.00513 -0.00330 2.09787 A44 1.89186 -0.00053 0.00000 0.00377 0.00200 1.89386 A45 2.11724 0.00021 0.00000 -0.00326 -0.00239 2.11485 A46 2.27403 0.00031 0.00000 -0.00046 0.00043 2.27446 A47 1.87799 0.00128 0.00000 0.00233 0.00201 1.88000 A48 2.12394 -0.00101 0.00000 0.00274 0.00284 2.12678 A49 2.28124 -0.00027 0.00000 -0.00514 -0.00498 2.27626 D1 -3.01483 0.00084 0.00000 0.02483 0.02631 -2.98852 D2 0.53688 0.00011 0.00000 -0.00896 -0.00864 0.52825 D3 -1.16521 -0.00112 0.00000 0.01535 0.01892 -1.14629 D4 -0.83344 0.00140 0.00000 0.02823 0.02844 -0.80500 D5 2.71827 0.00067 0.00000 -0.00557 -0.00650 2.71177 D6 1.01618 -0.00056 0.00000 0.01874 0.02105 1.03723 D7 1.16387 0.00069 0.00000 0.03086 0.03108 1.19496 D8 -1.56760 -0.00004 0.00000 -0.00293 -0.00386 -1.57147 D9 3.01349 -0.00126 0.00000 0.02138 0.02369 3.03718 D10 -0.02888 -0.00008 0.00000 -0.02740 -0.02702 -0.05590 D11 2.15479 -0.00002 0.00000 -0.02103 -0.02153 2.13327 D12 -2.11342 0.00051 0.00000 -0.02185 -0.02214 -2.13556 D13 -2.20524 -0.00045 0.00000 -0.02238 -0.02145 -2.22669 D14 -0.02157 -0.00040 0.00000 -0.01601 -0.01596 -0.03752 D15 1.99340 0.00014 0.00000 -0.01683 -0.01657 1.97683 D16 2.04597 -0.00043 0.00000 -0.02606 -0.02520 2.02077 D17 -2.05354 -0.00037 0.00000 -0.01969 -0.01970 -2.07325 D18 -0.03857 0.00016 0.00000 -0.02051 -0.02032 -0.05889 D19 -0.56834 0.00054 0.00000 0.04247 0.04219 -0.52615 D20 2.83763 0.00100 0.00000 0.04878 0.04993 2.88756 D21 2.99605 -0.00037 0.00000 0.00321 0.00215 2.99820 D22 0.11884 0.00009 0.00000 0.00952 0.00989 0.12873 D23 1.23675 -0.00265 0.00000 -0.00929 -0.01292 1.22383 D24 -1.64046 -0.00219 0.00000 -0.00298 -0.00518 -1.64564 D25 1.09083 0.00101 0.00000 0.18541 0.18330 1.27413 D26 -2.93345 0.00032 0.00000 0.16144 0.16393 -2.76951 D27 -0.82353 -0.00112 0.00000 0.15183 0.15135 -0.67218 D28 -3.11705 0.00057 0.00000 0.18340 0.18139 -2.93566 D29 -0.85814 -0.00012 0.00000 0.15943 0.16203 -0.69611 D30 1.25177 -0.00156 0.00000 0.14981 0.14945 1.40122 D31 -1.02897 0.00129 0.00000 0.17365 0.17145 -0.85752 D32 1.22994 0.00060 0.00000 0.14968 0.15209 1.38203 D33 -2.94333 -0.00084 0.00000 0.14006 0.13951 -2.80383 D34 3.02691 -0.00094 0.00000 0.02250 0.02163 3.04854 D35 0.83838 -0.00132 0.00000 0.01239 0.01265 0.85103 D36 -1.14213 -0.00100 0.00000 0.01527 0.01534 -1.12679 D37 -0.47102 -0.00067 0.00000 0.02936 0.02900 -0.44202 D38 -2.65955 -0.00106 0.00000 0.01924 0.02002 -2.63953 D39 1.64313 -0.00073 0.00000 0.02212 0.02271 1.66583 D40 1.16929 0.00113 0.00000 0.03070 0.02821 1.19751 D41 -1.01923 0.00075 0.00000 0.02059 0.01923 -1.00000 D42 -2.99974 0.00107 0.00000 0.02347 0.02192 -2.97782 D43 -2.86825 -0.00058 0.00000 -0.03831 -0.03922 -2.90747 D44 0.49767 0.00066 0.00000 0.00139 0.00191 0.49958 D45 -0.09581 -0.00013 0.00000 -0.03332 -0.03322 -0.12902 D46 -3.01307 0.00111 0.00000 0.00639 0.00791 -3.00516 D47 1.66564 0.00200 0.00000 -0.07669 -0.07398 1.59166 D48 -1.25162 0.00323 0.00000 -0.03699 -0.03286 -1.28448 D49 -1.06514 -0.00073 0.00000 0.17226 0.17401 -0.89113 D50 2.96194 -0.00057 0.00000 0.17126 0.17210 3.13404 D51 0.86350 -0.00104 0.00000 0.16729 0.16800 1.03150 D52 -3.14015 0.00015 0.00000 0.17954 0.18079 -2.95936 D53 0.88692 0.00030 0.00000 0.17855 0.17888 1.06581 D54 -1.21152 -0.00017 0.00000 0.17457 0.17478 -1.03674 D55 1.04969 0.00000 0.00000 0.18729 0.18855 1.23824 D56 -1.20642 0.00015 0.00000 0.18629 0.18664 -1.01978 D57 2.97832 -0.00032 0.00000 0.18231 0.18254 -3.12232 D58 0.03425 -0.00051 0.00000 -0.04189 -0.04141 -0.00716 D59 2.91334 -0.00098 0.00000 -0.04926 -0.05019 2.86314 D60 -2.88275 0.00056 0.00000 -0.00327 -0.00168 -2.88443 D61 -0.00367 0.00009 0.00000 -0.01064 -0.01046 -0.01412 D62 0.10405 0.00032 0.00000 -0.07298 -0.07430 0.02975 D63 -3.04717 0.00012 0.00000 -0.06873 -0.07039 -3.11757 D64 -0.08716 -0.00072 0.00000 0.03457 0.03605 -0.05112 D65 3.06040 -0.00032 0.00000 0.04470 0.04707 3.10747 D66 -0.01064 -0.00050 0.00000 -0.18721 -0.18385 -0.19449 D67 -1.85832 0.00093 0.00000 -0.04668 -0.04258 -1.90090 D68 1.78202 0.00024 0.00000 -0.08120 -0.07875 1.70327 D69 1.77540 -0.00094 0.00000 -0.15866 -0.15877 1.61664 D70 -0.07227 0.00049 0.00000 -0.01813 -0.01750 -0.08977 D71 -2.71512 -0.00020 0.00000 -0.05265 -0.05367 -2.76879 D72 -1.76662 -0.00114 0.00000 -0.16786 -0.16661 -1.93324 D73 2.66889 0.00029 0.00000 -0.02733 -0.02534 2.64354 D74 0.02604 -0.00040 0.00000 -0.06185 -0.06151 -0.03548 D75 -1.85298 -0.00038 0.00000 0.01799 0.02331 -1.82967 D76 1.28191 -0.00083 0.00000 0.00666 0.01105 1.29296 D77 0.03623 0.00074 0.00000 0.01936 0.01830 0.05453 D78 -3.11207 0.00028 0.00000 0.00803 0.00604 -3.10602 D79 2.81259 0.00043 0.00000 0.00827 0.00891 2.82150 D80 -0.33571 -0.00003 0.00000 -0.00306 -0.00334 -0.33905 D81 1.84547 0.00097 0.00000 0.09798 0.09343 1.93891 D82 -1.28533 0.00121 0.00000 0.09324 0.08907 -1.19626 D83 -0.07990 -0.00012 0.00000 0.08408 0.08476 0.00486 D84 3.07248 0.00012 0.00000 0.07934 0.08040 -3.13031 D85 -2.76026 -0.00099 0.00000 0.04262 0.04387 -2.71640 D86 0.39212 -0.00076 0.00000 0.03787 0.03950 0.43162 Item Value Threshold Converged? Maximum Force 0.008196 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.509373 0.001800 NO RMS Displacement 0.121643 0.001200 NO Predicted change in Energy=-2.777409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311991 1.104920 1.360735 2 6 0 0.162754 0.826286 1.202520 3 6 0 -0.422670 3.504356 1.083019 4 6 0 -1.644064 2.622286 1.248590 5 1 0 -1.888061 0.513152 0.642629 6 1 0 -1.607108 0.738085 2.353012 7 1 0 -2.363825 2.813206 0.445760 8 1 0 -2.149935 2.955079 2.164825 9 1 0 -0.628420 4.559019 0.911362 10 1 0 0.450772 -0.219150 1.121799 11 6 0 0.817939 3.119126 1.531712 12 1 0 1.621670 3.847867 1.598197 13 6 0 1.119837 1.745417 1.588879 14 1 0 2.156378 1.432424 1.685644 15 8 0 -1.632828 2.132821 -2.103152 16 6 0 0.331720 2.903685 -1.130470 17 6 0 0.408752 1.515346 -1.138291 18 1 0 1.151387 3.604010 -1.062709 19 1 0 1.297605 0.901997 -1.154948 20 6 0 -0.846451 1.025621 -1.755099 21 8 0 -1.225629 -0.096450 -1.961322 22 6 0 -0.937694 3.300247 -1.780867 23 8 0 -1.386098 4.390256 -2.014419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509153 0.000000 3 C 2.573969 2.743913 0.000000 4 C 1.557321 2.548005 1.515674 0.000000 5 H 1.094405 2.148808 3.359854 2.207979 0.000000 6 H 1.098306 2.112776 3.266195 2.184337 1.747839 7 H 2.204944 3.302142 2.156820 1.095008 2.356981 8 H 2.184445 3.287297 2.110794 1.098245 2.889406 9 H 3.549649 3.826751 1.088170 2.212734 4.245934 10 H 2.217563 1.087386 3.824775 3.532446 2.497201 11 C 2.936471 2.407228 1.374350 2.527542 3.860571 12 H 4.023247 3.378601 2.136055 3.505609 4.934739 13 C 2.525089 1.382057 2.393552 2.919563 3.385457 14 H 3.498916 2.139006 3.362670 4.006264 4.276732 15 O 3.627399 3.982288 3.673864 3.387311 3.198090 16 C 3.484744 3.128414 2.414424 3.105292 3.712944 17 C 3.061786 2.452491 3.095423 3.337151 3.074316 18 H 4.264594 3.718118 2.663031 3.757717 4.658307 19 H 3.630404 2.617494 3.839286 4.170109 3.678445 20 C 3.151418 3.131411 3.791917 3.493948 2.663958 21 O 3.533668 3.576164 4.783154 4.227310 2.755175 22 C 3.850873 4.028904 2.916977 3.183741 3.813716 23 O 4.710689 5.044752 3.362608 3.720147 4.726923 6 7 8 9 10 6 H 0.000000 7 H 2.918281 0.000000 8 H 2.290227 1.738120 0.000000 9 H 4.199491 2.505250 2.541417 0.000000 10 H 2.582064 4.192156 4.234066 4.903044 0.000000 11 C 3.496390 3.375871 3.039082 2.133092 3.383331 12 H 4.545931 4.275840 3.917032 2.457719 4.258942 13 C 3.005801 3.818743 3.533610 3.381093 2.127284 14 H 3.884754 4.886319 4.592649 4.257959 2.440228 15 O 4.669406 2.737559 4.377114 3.997820 4.502607 16 C 4.536907 3.123884 4.125557 2.798406 3.852140 17 C 4.105730 3.446860 4.419308 3.813234 2.849254 18 H 5.243088 3.906093 4.662275 2.824307 4.458642 19 H 4.557413 4.429566 5.207837 4.620933 2.675383 20 C 4.187822 3.215846 4.559351 4.431981 3.392460 21 O 4.410834 3.944063 5.214524 5.502942 3.511554 22 C 4.909353 2.688666 4.142120 2.988019 4.768592 23 O 5.697513 3.081479 4.484334 3.027003 5.869973 11 12 13 14 15 11 C 0.000000 12 H 1.086953 0.000000 13 C 1.407653 2.161532 0.000000 14 H 2.158721 2.475464 1.087081 0.000000 15 O 4.493472 5.218536 4.621508 5.404037 0.000000 16 C 2.714780 3.162447 3.059015 3.663943 2.323745 17 C 3.141410 3.794758 2.827725 3.321999 2.341001 18 H 2.660323 2.713126 3.238254 3.644069 3.316439 19 H 3.516230 4.045117 2.876029 3.014598 3.316845 20 C 4.237461 5.030038 3.945451 4.584886 1.401935 21 O 5.168886 6.027846 4.636552 5.203440 2.270590 22 C 3.753430 4.274144 4.243362 5.007868 1.396410 23 O 4.364469 4.732002 5.124319 5.915097 2.272611 16 17 18 19 20 16 C 0.000000 17 C 1.390496 0.000000 18 H 1.080231 2.218048 0.000000 19 H 2.222675 1.080062 2.707538 0.000000 20 C 2.303340 1.481830 3.334494 2.229897 0.000000 21 O 3.480871 2.438538 4.488999 2.830874 1.202226 22 C 1.480436 2.326305 2.229861 3.337655 2.276601 23 O 2.437655 3.500600 2.821837 4.484295 3.417490 21 22 23 21 O 0.000000 22 C 3.413652 0.000000 23 O 4.489889 1.201554 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321464 -0.987992 1.301959 2 6 0 1.693059 -1.252641 -0.136590 3 6 0 1.256932 1.409214 0.366782 4 6 0 1.032553 0.518241 1.572223 5 1 0 0.476954 -1.618551 1.596781 6 1 0 2.167404 -1.315222 1.921298 7 1 0 0.023301 0.663839 1.971289 8 1 0 1.702634 0.883636 2.361919 9 1 0 0.976853 2.452395 0.498847 10 1 0 1.764311 -2.296480 -0.432784 11 6 0 2.122087 1.061317 -0.642828 12 1 0 2.427483 1.803424 -1.375958 13 6 0 2.342477 -0.304232 -0.903961 14 1 0 2.804071 -0.598189 -1.843251 15 8 0 -2.084673 -0.116951 0.408905 16 6 0 -0.532063 0.723031 -1.102263 17 6 0 -0.449294 -0.663113 -1.174613 18 1 0 -0.218689 1.437030 -1.849860 19 1 0 -0.131108 -1.264127 -2.013704 20 6 0 -1.437051 -1.196799 -0.207487 21 8 0 -1.709465 -2.331994 0.079690 22 6 0 -1.596819 1.073034 -0.135058 23 8 0 -2.020024 2.145432 0.203459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1726756 0.8341203 0.6523003 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.9255404945 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997562 -0.054307 -0.006279 -0.043366 Ang= -8.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679347264 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001713504 0.002649901 -0.003091058 2 6 0.008149390 -0.000563448 0.012809010 3 6 -0.002439691 0.006243193 0.010431052 4 6 0.001400946 0.000165721 -0.003335714 5 1 -0.000184417 -0.000082451 0.000198239 6 1 0.000600661 -0.000531870 -0.000024394 7 1 0.000406098 0.000321157 -0.000491070 8 1 0.000750221 0.000527394 0.000044179 9 1 0.000776902 -0.000316594 -0.002095974 10 1 -0.000605238 -0.000573942 -0.002010402 11 6 -0.004465498 0.006291996 0.000975895 12 1 -0.000142938 0.000702193 0.001469138 13 6 -0.003796078 -0.014112873 -0.002382821 14 1 0.000240035 -0.000495422 0.001341266 15 8 -0.001811394 -0.000388889 0.002668872 16 6 0.001875049 -0.012602321 -0.009414060 17 6 -0.003301861 0.015357364 -0.010974628 18 1 -0.001368164 0.000179194 0.000506818 19 1 -0.000978350 -0.000017131 0.002778487 20 6 0.001875031 -0.000590555 0.000183320 21 8 -0.000025288 -0.000645653 -0.000366301 22 6 0.001683892 -0.002552538 0.001965289 23 8 -0.000352814 0.001035577 -0.001185144 ------------------------------------------------------------------- Cartesian Forces: Max 0.015357364 RMS 0.004461438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010015871 RMS 0.001981149 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02433 -0.00065 0.00057 0.00540 0.00786 Eigenvalues --- 0.01079 0.01237 0.01355 0.01758 0.02151 Eigenvalues --- 0.02371 0.02487 0.02597 0.02742 0.02994 Eigenvalues --- 0.03471 0.03632 0.03821 0.04003 0.04201 Eigenvalues --- 0.04348 0.04435 0.04492 0.04759 0.04827 Eigenvalues --- 0.05491 0.06592 0.06953 0.07056 0.07154 Eigenvalues --- 0.07701 0.08173 0.10019 0.10538 0.11141 Eigenvalues --- 0.12656 0.13865 0.16808 0.17990 0.18835 Eigenvalues --- 0.20076 0.20454 0.21805 0.23720 0.24770 Eigenvalues --- 0.25283 0.25949 0.27315 0.28297 0.28621 Eigenvalues --- 0.28938 0.29059 0.29231 0.29358 0.29464 Eigenvalues --- 0.29575 0.29591 0.29880 0.31687 0.36031 Eigenvalues --- 0.40851 0.75047 0.75905 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D80 D85 1 -0.57682 -0.41259 -0.18550 -0.18390 0.17871 D79 D71 D86 D44 D39 1 -0.17370 0.16554 0.16507 0.13383 -0.11406 RFO step: Lambda0=4.502278131D-03 Lambda=-5.45249843D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.04304665 RMS(Int)= 0.00375060 Iteration 2 RMS(Cart)= 0.00550282 RMS(Int)= 0.00073400 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00073397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85189 -0.00102 0.00000 0.00323 0.00324 2.85513 R2 2.94291 0.00082 0.00000 0.00930 0.00848 2.95139 R3 2.06813 0.00001 0.00000 -0.00268 -0.00268 2.06544 R4 2.07550 -0.00001 0.00000 -0.00041 -0.00041 2.07508 R5 2.05486 0.00054 0.00000 -0.00034 -0.00034 2.05452 R6 2.61171 -0.00762 0.00000 -0.00840 -0.00864 2.60307 R7 4.63454 0.00711 0.00000 0.01926 0.01999 4.65453 R8 2.86421 -0.00343 0.00000 0.02130 0.02064 2.88485 R9 2.05634 -0.00012 0.00000 -0.00112 -0.00112 2.05522 R10 2.59715 -0.00047 0.00000 0.02923 0.02998 2.62713 R11 4.56260 0.00749 0.00000 -0.24438 -0.24506 4.31754 R12 2.06927 0.00015 0.00000 -0.00123 -0.00123 2.06804 R13 2.07538 -0.00015 0.00000 -0.00221 -0.00221 2.07317 R14 2.05404 0.00045 0.00000 0.00001 0.00001 2.05405 R15 2.66008 0.01002 0.00000 -0.00909 -0.00855 2.65153 R16 2.05429 0.00049 0.00000 -0.00142 -0.00142 2.05287 R17 2.64927 -0.00100 0.00000 0.01229 0.01218 2.66145 R18 2.63883 -0.00020 0.00000 -0.00627 -0.00614 2.63270 R19 2.62766 -0.00960 0.00000 -0.02749 -0.02711 2.60055 R20 2.04134 -0.00089 0.00000 0.00063 0.00063 2.04197 R21 2.79762 -0.00105 0.00000 0.01128 0.01145 2.80907 R22 2.04102 -0.00084 0.00000 0.00067 0.00067 2.04169 R23 2.80025 -0.00095 0.00000 -0.01552 -0.01571 2.78454 R24 2.27188 0.00067 0.00000 -0.00019 -0.00019 2.27169 R25 2.27061 0.00130 0.00000 0.00045 0.00045 2.27106 A1 1.96137 0.00186 0.00000 0.00027 -0.00023 1.96114 A2 1.92384 -0.00036 0.00000 0.00028 0.00092 1.92476 A3 1.87091 -0.00119 0.00000 0.00187 0.00153 1.87244 A4 1.94696 -0.00074 0.00000 -0.00238 -0.00251 1.94445 A5 1.91049 0.00010 0.00000 -0.00137 -0.00096 1.90952 A6 1.84500 0.00022 0.00000 0.00156 0.00149 1.84648 A7 2.03099 0.00107 0.00000 0.01309 0.01279 2.04378 A8 2.12307 -0.00086 0.00000 -0.01937 -0.01947 2.10360 A9 1.71753 -0.00599 0.00000 -0.06082 -0.05904 1.65848 A10 2.06771 0.00008 0.00000 0.00531 0.00556 2.07327 A11 1.74437 0.00075 0.00000 0.01314 0.01289 1.75726 A12 1.58130 0.00439 0.00000 0.04931 0.04781 1.62911 A13 2.01408 0.00113 0.00000 -0.00424 -0.00545 2.00863 A14 2.12779 -0.00177 0.00000 -0.05883 -0.05999 2.06780 A15 1.77946 -0.00552 0.00000 -0.00655 -0.00490 1.77456 A16 2.08731 0.00092 0.00000 0.02873 0.02525 2.11256 A17 1.72701 0.00048 0.00000 0.01341 0.01270 1.73971 A18 1.51830 0.00418 0.00000 0.09053 0.09053 1.60882 A19 1.98566 0.00077 0.00000 0.00931 0.00814 1.99380 A20 1.94211 0.00013 0.00000 -0.00857 -0.00811 1.93400 A21 1.91069 0.00005 0.00000 -0.00186 -0.00159 1.90910 A22 1.92637 -0.00059 0.00000 0.00145 0.00140 1.92778 A23 1.86082 -0.00079 0.00000 -0.00873 -0.00790 1.85292 A24 1.82974 0.00036 0.00000 0.00828 0.00809 1.83783 A25 2.09384 -0.00010 0.00000 -0.01362 -0.01340 2.08044 A26 2.07191 0.00000 0.00000 0.01188 0.01124 2.08315 A27 2.08657 -0.00006 0.00000 -0.00191 -0.00168 2.08489 A28 2.08189 -0.00005 0.00000 0.00550 0.00392 2.08581 A29 2.08715 0.00003 0.00000 0.00063 0.00145 2.08860 A30 2.08184 -0.00003 0.00000 -0.00514 -0.00440 2.07744 A31 1.90047 -0.00204 0.00000 -0.00359 -0.00375 1.89672 A32 1.84509 0.00105 0.00000 0.03936 0.03891 1.88400 A33 1.58908 0.00007 0.00000 0.02290 0.02298 1.61207 A34 1.63906 -0.00182 0.00000 0.01389 0.01456 1.65362 A35 2.22134 -0.00065 0.00000 -0.00981 -0.01164 2.20970 A36 1.88860 0.00057 0.00000 -0.00560 -0.00635 1.88225 A37 2.09963 0.00031 0.00000 -0.01660 -0.01750 2.08212 A38 1.84378 0.00147 0.00000 -0.01110 -0.01125 1.83253 A39 1.50847 -0.00096 0.00000 -0.01627 -0.01568 1.49279 A40 1.79207 -0.00196 0.00000 0.03517 0.03478 1.82685 A41 2.23024 -0.00059 0.00000 0.00650 0.00558 2.23582 A42 1.86021 0.00170 0.00000 0.01609 0.01670 1.87690 A43 2.09787 -0.00057 0.00000 -0.02542 -0.02519 2.07268 A44 1.89386 -0.00043 0.00000 -0.00721 -0.00761 1.88624 A45 2.11485 0.00029 0.00000 -0.00036 -0.00017 2.11469 A46 2.27446 0.00014 0.00000 0.00757 0.00777 2.28223 A47 1.88000 0.00014 0.00000 -0.00098 -0.00083 1.87916 A48 2.12678 -0.00044 0.00000 0.00454 0.00446 2.13124 A49 2.27626 0.00030 0.00000 -0.00363 -0.00371 2.27256 D1 -2.98852 0.00117 0.00000 0.01344 0.01343 -2.97508 D2 0.52825 0.00027 0.00000 0.01474 0.01517 0.54342 D3 -1.14629 -0.00098 0.00000 -0.00139 -0.00114 -1.14743 D4 -0.80500 0.00130 0.00000 0.01074 0.01068 -0.79432 D5 2.71177 0.00040 0.00000 0.01204 0.01242 2.72419 D6 1.03723 -0.00085 0.00000 -0.00409 -0.00389 1.03334 D7 1.19496 0.00072 0.00000 0.01375 0.01375 1.20871 D8 -1.57147 -0.00018 0.00000 0.01505 0.01549 -1.55597 D9 3.03718 -0.00143 0.00000 -0.00108 -0.00082 3.03636 D10 -0.05590 0.00007 0.00000 0.04836 0.04938 -0.00652 D11 2.13327 -0.00001 0.00000 0.05067 0.05104 2.18431 D12 -2.13556 0.00054 0.00000 0.05470 0.05527 -2.08030 D13 -2.22669 -0.00029 0.00000 0.04961 0.05026 -2.17643 D14 -0.03752 -0.00037 0.00000 0.05192 0.05192 0.01440 D15 1.97683 0.00018 0.00000 0.05595 0.05615 2.03298 D16 2.02077 -0.00018 0.00000 0.04995 0.05052 2.07129 D17 -2.07325 -0.00026 0.00000 0.05227 0.05218 -2.02107 D18 -0.05889 0.00029 0.00000 0.05629 0.05640 -0.00249 D19 -0.52615 0.00069 0.00000 -0.03418 -0.03461 -0.56076 D20 2.88756 0.00089 0.00000 -0.03747 -0.03795 2.84962 D21 2.99820 -0.00043 0.00000 -0.03431 -0.03421 2.96399 D22 0.12873 -0.00023 0.00000 -0.03759 -0.03754 0.09119 D23 1.22383 -0.00374 0.00000 -0.07740 -0.07710 1.14673 D24 -1.64564 -0.00353 0.00000 -0.08069 -0.08043 -1.72608 D25 1.27413 0.00037 0.00000 0.00890 0.00923 1.28336 D26 -2.76951 -0.00034 0.00000 0.00914 0.00903 -2.76049 D27 -0.67218 -0.00125 0.00000 -0.01854 -0.01873 -0.69092 D28 -2.93566 0.00001 0.00000 0.00901 0.00951 -2.92614 D29 -0.69611 -0.00070 0.00000 0.00925 0.00931 -0.68680 D30 1.40122 -0.00161 0.00000 -0.01843 -0.01845 1.38277 D31 -0.85752 0.00108 0.00000 0.02605 0.02801 -0.82951 D32 1.38203 0.00037 0.00000 0.02629 0.02781 1.40984 D33 -2.80383 -0.00054 0.00000 -0.00139 0.00005 -2.80378 D34 3.04854 -0.00082 0.00000 0.00790 0.00697 3.05551 D35 0.85103 -0.00111 0.00000 0.01098 0.01038 0.86142 D36 -1.12679 -0.00083 0.00000 0.00523 0.00445 -1.12234 D37 -0.44202 0.00024 0.00000 -0.09247 -0.09128 -0.53331 D38 -2.63953 -0.00006 0.00000 -0.08939 -0.08787 -2.72740 D39 1.66583 0.00022 0.00000 -0.09514 -0.09381 1.57202 D40 1.19751 0.00129 0.00000 -0.00255 -0.00313 1.19438 D41 -1.00000 0.00100 0.00000 0.00053 0.00028 -0.99972 D42 -2.97782 0.00128 0.00000 -0.00522 -0.00565 -2.98347 D43 -2.90747 -0.00065 0.00000 0.06753 0.06623 -2.84124 D44 0.49958 0.00003 0.00000 0.08311 0.08214 0.58171 D45 -0.12902 0.00046 0.00000 -0.04426 -0.04539 -0.17442 D46 -3.00516 0.00114 0.00000 -0.02868 -0.02949 -3.03465 D47 1.59166 0.00341 0.00000 0.02338 0.02576 1.61742 D48 -1.28448 0.00408 0.00000 0.03897 0.04167 -1.24281 D49 -0.89113 -0.00079 0.00000 0.00544 0.00465 -0.88647 D50 3.13404 -0.00039 0.00000 -0.00277 -0.00355 3.13049 D51 1.03150 -0.00059 0.00000 0.01099 0.01051 1.04201 D52 -2.95936 -0.00052 0.00000 0.00750 0.00778 -2.95158 D53 1.06581 -0.00012 0.00000 -0.00071 -0.00043 1.06538 D54 -1.03674 -0.00032 0.00000 0.01305 0.01364 -1.02310 D55 1.23824 -0.00209 0.00000 -0.03567 -0.03599 1.20225 D56 -1.01978 -0.00169 0.00000 -0.04388 -0.04420 -1.06397 D57 -3.12232 -0.00189 0.00000 -0.03012 -0.03013 3.13074 D58 -0.00716 -0.00036 0.00000 -0.02207 -0.02251 -0.02967 D59 2.86314 -0.00056 0.00000 -0.01790 -0.01828 2.84486 D60 -2.88443 0.00031 0.00000 -0.00473 -0.00475 -2.88918 D61 -0.01412 0.00012 0.00000 -0.00055 -0.00053 -0.01465 D62 0.02975 0.00110 0.00000 0.03265 0.03269 0.06245 D63 -3.11757 0.00059 0.00000 0.03134 0.03147 -3.08610 D64 -0.05112 -0.00102 0.00000 -0.02947 -0.02942 -0.08053 D65 3.10747 -0.00074 0.00000 -0.02570 -0.02555 3.08193 D66 -0.19449 -0.00049 0.00000 -0.00821 -0.00719 -0.20168 D67 -1.90090 -0.00020 0.00000 0.01991 0.02066 -1.88024 D68 1.70327 -0.00140 0.00000 0.03288 0.03372 1.73699 D69 1.61664 0.00020 0.00000 0.05145 0.05152 1.66815 D70 -0.08977 0.00049 0.00000 0.07957 0.07937 -0.01040 D71 -2.76879 -0.00072 0.00000 0.09255 0.09243 -2.67636 D72 -1.93324 0.00094 0.00000 -0.03668 -0.03613 -1.96937 D73 2.64354 0.00123 0.00000 -0.00857 -0.00827 2.63527 D74 -0.03548 0.00003 0.00000 0.00441 0.00478 -0.03069 D75 -1.82967 0.00011 0.00000 -0.03097 -0.03076 -1.86042 D76 1.29296 -0.00021 0.00000 -0.03506 -0.03494 1.25802 D77 0.05453 0.00066 0.00000 0.01517 0.01503 0.06956 D78 -3.10602 0.00034 0.00000 0.01108 0.01085 -3.09517 D79 2.82150 0.00107 0.00000 -0.06407 -0.06373 2.75777 D80 -0.33905 0.00075 0.00000 -0.06815 -0.06791 -0.40696 D81 1.93891 0.00073 0.00000 -0.01481 -0.01428 1.92463 D82 -1.19626 0.00130 0.00000 -0.01329 -0.01285 -1.20911 D83 0.00486 -0.00070 0.00000 -0.02249 -0.02278 -0.01793 D84 -3.13031 -0.00014 0.00000 -0.02097 -0.02136 3.13152 D85 -2.71640 -0.00172 0.00000 -0.01972 -0.01956 -2.73596 D86 0.43162 -0.00116 0.00000 -0.01820 -0.01813 0.41349 Item Value Threshold Converged? Maximum Force 0.010016 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.253175 0.001800 NO RMS Displacement 0.044287 0.001200 NO Predicted change in Energy=-4.856534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287625 1.104908 1.334704 2 6 0 0.190969 0.816499 1.219366 3 6 0 -0.379627 3.511603 1.002173 4 6 0 -1.607750 2.628172 1.206532 5 1 0 -1.846587 0.516761 0.602404 6 1 0 -1.614376 0.744976 2.319325 7 1 0 -2.342548 2.805794 0.415241 8 1 0 -2.085927 2.978672 2.129610 9 1 0 -0.592379 4.563749 0.827384 10 1 0 0.487252 -0.226343 1.137458 11 6 0 0.827876 3.107453 1.560115 12 1 0 1.629223 3.833138 1.672815 13 6 0 1.119355 1.737958 1.651201 14 1 0 2.146738 1.427737 1.819618 15 8 0 -1.677848 2.133461 -2.078605 16 6 0 0.285495 2.900436 -1.096430 17 6 0 0.366548 1.527144 -1.132414 18 1 0 1.113436 3.594694 -1.084750 19 1 0 1.254384 0.912279 -1.163751 20 6 0 -0.865493 1.026078 -1.766652 21 8 0 -1.220877 -0.095399 -2.013821 22 6 0 -0.988698 3.298840 -1.750172 23 8 0 -1.437500 4.390997 -1.973946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510869 0.000000 3 C 2.593689 2.763393 0.000000 4 C 1.561808 2.552982 1.526597 0.000000 5 H 1.092986 2.149912 3.358700 2.209088 0.000000 6 H 1.098087 2.115253 3.303592 2.187414 1.747518 7 H 2.202565 3.320034 2.166960 1.094359 2.349613 8 H 2.186357 3.269220 2.113431 1.097076 2.907000 9 H 3.564313 3.848268 1.087578 2.218375 4.242848 10 H 2.227403 1.087203 3.839534 3.541477 2.507049 11 C 2.921703 2.402131 1.390215 2.507390 3.844691 12 H 4.008187 3.372580 2.142106 3.485305 4.921929 13 C 2.508879 1.377486 2.411223 2.902983 3.374627 14 H 3.483420 2.135169 3.375386 3.989123 4.272954 15 O 3.586207 4.012914 3.616055 3.322918 3.135283 16 C 3.407205 3.116832 2.284742 2.993683 3.621286 17 C 3.000208 2.463070 3.008540 3.252812 2.988049 18 H 4.221124 3.725354 2.567370 3.686325 4.591502 19 H 3.569481 2.611373 3.757354 4.093207 3.590510 20 C 3.130945 3.174324 3.752371 3.457958 2.614264 21 O 3.557782 3.643949 4.776441 4.235350 2.758784 22 C 3.797257 4.046206 2.826949 3.094369 3.743067 23 O 4.665621 5.062232 3.278676 3.640327 4.670614 6 7 8 9 10 6 H 0.000000 7 H 2.898748 0.000000 8 H 2.290797 1.742069 0.000000 9 H 4.225327 2.514629 2.537508 0.000000 10 H 2.599444 4.209896 4.228208 4.920033 0.000000 11 C 3.481708 3.384276 2.971726 2.162132 3.377700 12 H 4.525003 4.290908 3.839415 2.486777 4.250892 13 C 2.984239 3.827877 3.470170 3.404967 2.126491 14 H 3.855107 4.901532 4.518512 4.280404 2.440331 15 O 4.612343 2.667045 4.311611 3.940726 4.538656 16 C 4.463507 3.033268 4.004635 2.690415 3.848079 17 C 4.055903 3.371852 4.331555 3.739160 2.870820 18 H 5.210525 3.849177 4.576846 2.739549 4.464374 19 H 4.515484 4.360796 5.125806 4.550647 2.679649 20 C 4.163538 3.179581 4.525808 4.395308 3.439816 21 O 4.431391 3.946570 5.231276 5.493189 3.586839 22 C 4.845049 2.600965 4.044642 2.898424 4.789964 23 O 5.635329 3.006692 4.387972 2.931131 5.891124 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 C 1.403130 2.156435 0.000000 14 H 2.151322 2.464818 1.086333 0.000000 15 O 4.524113 5.281929 4.678913 5.506510 0.000000 16 C 2.719240 3.216248 3.097766 3.759841 2.325432 17 C 3.155933 3.844640 2.891310 3.448688 2.332907 18 H 2.704489 2.815502 3.306498 3.768125 3.303667 19 H 3.524223 4.088769 2.936654 3.156340 3.305485 20 C 4.273991 5.092457 4.015982 4.700659 1.408380 21 O 5.218110 6.094896 4.719139 5.325038 2.276145 22 C 3.780816 4.342329 4.295297 5.106406 1.393164 23 O 4.389647 4.797380 5.168928 6.001567 2.272706 16 17 18 19 20 16 C 0.000000 17 C 1.376152 0.000000 18 H 1.080563 2.198834 0.000000 19 H 2.212702 1.080414 2.687277 0.000000 20 C 2.299388 1.473516 3.313447 2.206879 0.000000 21 O 3.476463 2.435045 4.464188 2.804452 1.202124 22 C 1.486496 2.314567 2.224698 3.327308 2.276158 23 O 2.441417 3.487753 2.816388 4.472598 3.419480 21 22 23 21 O 0.000000 22 C 3.412371 0.000000 23 O 4.491800 1.201793 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265848 -0.973694 1.313919 2 6 0 1.717023 -1.271985 -0.096822 3 6 0 1.195580 1.412588 0.300045 4 6 0 0.966982 0.543368 1.534022 5 1 0 0.403199 -1.592183 1.574544 6 1 0 2.073611 -1.288016 1.988097 7 1 0 -0.046370 0.687823 1.921154 8 1 0 1.632933 0.936513 2.312175 9 1 0 0.912168 2.456555 0.412461 10 1 0 1.792651 -2.318447 -0.381794 11 6 0 2.176214 1.029774 -0.607980 12 1 0 2.547741 1.757065 -1.325260 13 6 0 2.423852 -0.335240 -0.818188 14 1 0 2.972515 -0.641073 -1.704502 15 8 0 -2.088487 -0.097878 0.396175 16 6 0 -0.481954 0.705709 -1.080623 17 6 0 -0.429907 -0.668081 -1.142146 18 1 0 -0.193100 1.396987 -1.859285 19 1 0 -0.105950 -1.286734 -1.966534 20 6 0 -1.453861 -1.192905 -0.221642 21 8 0 -1.769366 -2.323126 0.039430 22 6 0 -1.575938 1.078715 -0.145884 23 8 0 -1.993700 2.161255 0.166986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912401 0.8367649 0.6478885 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.8435142143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.005865 0.010523 0.003829 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678370674 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001942422 0.003202307 -0.002594443 2 6 -0.000875149 -0.001720972 0.007688849 3 6 -0.001332833 -0.007818852 0.014662648 4 6 0.001239472 0.001608586 -0.004287050 5 1 -0.000773087 -0.000585213 0.000120047 6 1 0.000302227 -0.000247127 0.000143780 7 1 -0.000158691 0.000331551 0.000291358 8 1 0.000317781 0.000215577 0.000242329 9 1 0.002793863 -0.000223854 -0.002088341 10 1 -0.001201114 -0.000671361 -0.001454155 11 6 -0.006330863 0.013108861 -0.003755296 12 1 0.000836901 0.000260595 0.001540780 13 6 0.001934968 -0.007408705 -0.003054469 14 1 0.000937789 -0.000315107 0.001193874 15 8 -0.000910748 -0.000378664 0.001181603 16 6 0.000568266 0.007434573 -0.005972219 17 6 0.003062740 -0.007034701 -0.007336755 18 1 -0.000920552 0.000385919 0.000741160 19 1 0.000172097 0.001223736 0.002392934 20 6 -0.001930414 0.000356027 0.001316075 21 8 -0.000024652 0.000064932 -0.000396530 22 6 0.000232145 -0.001703145 0.000164925 23 8 0.000117431 -0.000084963 -0.000741106 ------------------------------------------------------------------- Cartesian Forces: Max 0.014662648 RMS 0.003662877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008777594 RMS 0.001309391 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02627 -0.00163 0.00134 0.00537 0.00839 Eigenvalues --- 0.01108 0.01239 0.01360 0.01802 0.02183 Eigenvalues --- 0.02390 0.02500 0.02626 0.02790 0.03089 Eigenvalues --- 0.03490 0.03692 0.03876 0.04075 0.04227 Eigenvalues --- 0.04412 0.04478 0.04606 0.04902 0.04924 Eigenvalues --- 0.05578 0.06724 0.06966 0.07067 0.07208 Eigenvalues --- 0.07833 0.08478 0.10130 0.10562 0.11256 Eigenvalues --- 0.12875 0.14348 0.16984 0.18076 0.19108 Eigenvalues --- 0.20115 0.20498 0.22292 0.23764 0.24828 Eigenvalues --- 0.25422 0.25973 0.27345 0.28308 0.28625 Eigenvalues --- 0.28940 0.29064 0.29237 0.29360 0.29467 Eigenvalues --- 0.29578 0.29615 0.29882 0.31864 0.36088 Eigenvalues --- 0.41407 0.75047 0.75908 Eigenvectors required to have negative eigenvalues: R7 R11 D80 D79 D73 1 0.55610 0.44001 0.19299 0.17867 0.17622 D71 D85 D86 D44 D39 1 -0.17377 -0.16562 -0.14999 -0.13727 0.13561 RFO step: Lambda0=1.537420509D-03 Lambda=-4.31129242D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10874548 RMS(Int)= 0.00454771 Iteration 2 RMS(Cart)= 0.00581047 RMS(Int)= 0.00126881 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.00126878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85513 -0.00120 0.00000 -0.01116 -0.01108 2.84405 R2 2.95139 -0.00068 0.00000 -0.01986 -0.01926 2.93212 R3 2.06544 0.00063 0.00000 -0.00042 -0.00042 2.06502 R4 2.07508 0.00012 0.00000 0.00147 0.00147 2.07656 R5 2.05452 0.00042 0.00000 0.00039 0.00039 2.05491 R6 2.60307 0.00047 0.00000 0.06541 0.06532 2.66839 R7 4.65453 0.00270 0.00000 0.00792 0.00685 4.66138 R8 2.88485 -0.00337 0.00000 -0.02241 -0.02215 2.86270 R9 2.05522 -0.00043 0.00000 0.00008 0.00008 2.05530 R10 2.62713 -0.00524 0.00000 -0.03801 -0.03701 2.59012 R11 4.31754 0.00530 0.00000 -0.04310 -0.04285 4.27469 R12 2.06804 -0.00005 0.00000 -0.00056 -0.00056 2.06748 R13 2.07317 0.00013 0.00000 0.00091 0.00091 2.07408 R14 2.05405 0.00095 0.00000 0.00399 0.00399 2.05804 R15 2.65153 0.00878 0.00000 0.04699 0.04799 2.69953 R16 2.05287 0.00116 0.00000 0.00394 0.00394 2.05682 R17 2.66145 -0.00019 0.00000 -0.00922 -0.00949 2.65196 R18 2.63270 0.00053 0.00000 0.00045 0.00062 2.63332 R19 2.60055 0.00547 0.00000 0.06391 0.06250 2.66305 R20 2.04197 -0.00045 0.00000 0.00022 0.00022 2.04219 R21 2.80907 -0.00013 0.00000 0.00276 0.00319 2.81226 R22 2.04169 -0.00062 0.00000 -0.00433 -0.00433 2.03735 R23 2.78454 0.00091 0.00000 -0.00368 -0.00407 2.78047 R24 2.27169 0.00003 0.00000 -0.00015 -0.00015 2.27154 R25 2.27106 0.00002 0.00000 0.00016 0.00016 2.27122 A1 1.96114 0.00096 0.00000 -0.00060 -0.00215 1.95899 A2 1.92476 -0.00027 0.00000 0.01700 0.01699 1.94175 A3 1.87244 -0.00041 0.00000 -0.00319 -0.00223 1.87020 A4 1.94445 0.00014 0.00000 0.00367 0.00386 1.94831 A5 1.90952 -0.00049 0.00000 -0.00167 -0.00105 1.90847 A6 1.84648 -0.00002 0.00000 -0.01668 -0.01689 1.82960 A7 2.04378 0.00024 0.00000 -0.02012 -0.01976 2.02403 A8 2.10360 -0.00065 0.00000 0.00478 0.00409 2.10769 A9 1.65848 -0.00151 0.00000 0.00357 0.00284 1.66133 A10 2.07327 0.00073 0.00000 0.01322 0.01377 2.08704 A11 1.75726 -0.00060 0.00000 -0.00941 -0.00798 1.74928 A12 1.62911 0.00117 0.00000 0.01181 0.01032 1.63944 A13 2.00863 0.00027 0.00000 -0.00315 -0.00289 2.00574 A14 2.06780 0.00207 0.00000 0.03605 0.03429 2.10210 A15 1.77456 -0.00170 0.00000 0.00511 0.00130 1.77587 A16 2.11256 -0.00186 0.00000 -0.04450 -0.04320 2.06936 A17 1.73971 -0.00111 0.00000 -0.05640 -0.05456 1.68515 A18 1.60882 0.00166 0.00000 0.07498 0.07445 1.68328 A19 1.99380 0.00061 0.00000 -0.01203 -0.01401 1.97979 A20 1.93400 0.00010 0.00000 0.02165 0.02125 1.95525 A21 1.90910 -0.00018 0.00000 -0.01686 -0.01581 1.89329 A22 1.92778 0.00013 0.00000 0.01031 0.01147 1.93925 A23 1.85292 -0.00082 0.00000 -0.01775 -0.01822 1.83470 A24 1.83783 0.00008 0.00000 0.01453 0.01446 1.85229 A25 2.08044 0.00154 0.00000 0.06740 0.06683 2.14728 A26 2.08315 -0.00123 0.00000 -0.04025 -0.04019 2.04295 A27 2.08489 -0.00016 0.00000 -0.03296 -0.03266 2.05223 A28 2.08581 -0.00088 0.00000 -0.01508 -0.01628 2.06953 A29 2.08860 0.00062 0.00000 -0.00737 -0.00666 2.08194 A30 2.07744 0.00048 0.00000 0.01644 0.01650 2.09395 A31 1.89672 0.00074 0.00000 0.00773 0.00731 1.90403 A32 1.88400 -0.00110 0.00000 0.00309 -0.00108 1.88292 A33 1.61207 0.00015 0.00000 0.02445 0.02642 1.63849 A34 1.65362 0.00080 0.00000 0.08102 0.08306 1.73668 A35 2.20970 0.00057 0.00000 -0.02946 -0.03001 2.17969 A36 1.88225 -0.00108 0.00000 -0.02497 -0.02564 1.85661 A37 2.08212 0.00064 0.00000 0.00521 0.00073 2.08285 A38 1.83253 -0.00024 0.00000 -0.00557 -0.01128 1.82125 A39 1.49279 -0.00003 0.00000 0.01987 0.02212 1.51491 A40 1.82685 -0.00074 0.00000 -0.03077 -0.02814 1.79871 A41 2.23582 -0.00001 0.00000 -0.02108 -0.02095 2.21487 A42 1.87690 -0.00054 0.00000 0.00367 0.00421 1.88111 A43 2.07268 0.00105 0.00000 0.02333 0.02307 2.09576 A44 1.88624 0.00015 0.00000 -0.00042 -0.00162 1.88462 A45 2.11469 -0.00029 0.00000 0.00202 0.00257 2.11725 A46 2.28223 0.00014 0.00000 -0.00167 -0.00107 2.28115 A47 1.87916 0.00071 0.00000 0.01175 0.01182 1.89098 A48 2.13124 -0.00065 0.00000 -0.00850 -0.00862 2.12262 A49 2.27256 -0.00006 0.00000 -0.00353 -0.00357 2.26898 D1 -2.97508 0.00023 0.00000 -0.05954 -0.05918 -3.03426 D2 0.54342 -0.00088 0.00000 -0.05611 -0.05656 0.48686 D3 -1.14743 -0.00124 0.00000 -0.07288 -0.07109 -1.21852 D4 -0.79432 0.00091 0.00000 -0.04226 -0.04258 -0.83690 D5 2.72419 -0.00020 0.00000 -0.03883 -0.03996 2.68423 D6 1.03334 -0.00056 0.00000 -0.05560 -0.05449 0.97885 D7 1.20871 0.00053 0.00000 -0.05502 -0.05514 1.15357 D8 -1.55597 -0.00058 0.00000 -0.05159 -0.05252 -1.60850 D9 3.03636 -0.00094 0.00000 -0.06836 -0.06705 2.96931 D10 -0.00652 -0.00052 0.00000 0.11051 0.10973 0.10321 D11 2.18431 0.00022 0.00000 0.13280 0.13172 2.31603 D12 -2.08030 0.00026 0.00000 0.15287 0.15199 -1.92830 D13 -2.17643 -0.00100 0.00000 0.08573 0.08584 -2.09059 D14 0.01440 -0.00026 0.00000 0.10801 0.10784 0.12224 D15 2.03298 -0.00022 0.00000 0.12809 0.12811 2.16109 D16 2.07129 -0.00076 0.00000 0.10503 0.10489 2.17618 D17 -2.02107 -0.00002 0.00000 0.12731 0.12688 -1.89419 D18 -0.00249 0.00003 0.00000 0.14739 0.14715 0.14466 D19 -0.56076 0.00158 0.00000 -0.02866 -0.02867 -0.58943 D20 2.84962 0.00057 0.00000 -0.00600 -0.00579 2.84382 D21 2.96399 0.00056 0.00000 -0.01809 -0.01880 2.94520 D22 0.09119 -0.00045 0.00000 0.00457 0.00408 0.09526 D23 1.14673 0.00043 0.00000 -0.01669 -0.01846 1.12828 D24 -1.72608 -0.00058 0.00000 0.00597 0.00442 -1.72166 D25 1.28336 -0.00079 0.00000 -0.12725 -0.12782 1.15554 D26 -2.76049 -0.00084 0.00000 -0.14427 -0.14477 -2.90525 D27 -0.69092 0.00020 0.00000 -0.11669 -0.11727 -0.80819 D28 -2.92614 -0.00106 0.00000 -0.14911 -0.14916 -3.07530 D29 -0.68680 -0.00110 0.00000 -0.16613 -0.16611 -0.85292 D30 1.38277 -0.00007 0.00000 -0.13855 -0.13862 1.24415 D31 -0.82951 -0.00012 0.00000 -0.13414 -0.13380 -0.96330 D32 1.40984 -0.00016 0.00000 -0.15116 -0.15075 1.25909 D33 -2.80378 0.00088 0.00000 -0.12359 -0.12325 -2.92703 D34 3.05551 -0.00048 0.00000 -0.08946 -0.09087 2.96465 D35 0.86142 -0.00120 0.00000 -0.11769 -0.11798 0.74344 D36 -1.12234 -0.00092 0.00000 -0.13016 -0.13052 -1.25286 D37 -0.53331 0.00007 0.00000 -0.12746 -0.12880 -0.66210 D38 -2.72740 -0.00065 0.00000 -0.15569 -0.15591 -2.88331 D39 1.57202 -0.00037 0.00000 -0.16816 -0.16845 1.40357 D40 1.19438 0.00165 0.00000 -0.02573 -0.02762 1.16676 D41 -0.99972 0.00093 0.00000 -0.05396 -0.05473 -1.05445 D42 -2.98347 0.00121 0.00000 -0.06643 -0.06728 -3.05075 D43 -2.84124 -0.00009 0.00000 0.00177 0.00102 -2.84022 D44 0.58171 -0.00063 0.00000 0.03013 0.03015 0.61186 D45 -0.17442 0.00114 0.00000 -0.02595 -0.02663 -0.20105 D46 -3.03465 0.00060 0.00000 0.00241 0.00250 -3.03215 D47 1.61742 0.00054 0.00000 -0.05336 -0.05423 1.56320 D48 -1.24281 0.00001 0.00000 -0.02500 -0.02510 -1.26790 D49 -0.88647 -0.00103 0.00000 -0.15878 -0.15913 -1.04560 D50 3.13049 -0.00138 0.00000 -0.13853 -0.13787 2.99261 D51 1.04201 -0.00212 0.00000 -0.15437 -0.15454 0.88747 D52 -2.95158 -0.00044 0.00000 -0.13856 -0.13954 -3.09112 D53 1.06538 -0.00078 0.00000 -0.11831 -0.11829 0.94709 D54 -1.02310 -0.00152 0.00000 -0.13415 -0.13496 -1.15806 D55 1.20225 0.00126 0.00000 -0.10123 -0.10152 1.10073 D56 -1.06397 0.00092 0.00000 -0.08098 -0.08027 -1.14424 D57 3.13074 0.00018 0.00000 -0.09682 -0.09694 3.03380 D58 -0.02967 0.00001 0.00000 0.05129 0.05133 0.02166 D59 2.84486 0.00104 0.00000 0.02514 0.02468 2.86954 D60 -2.88918 -0.00081 0.00000 0.06342 0.06243 -2.82675 D61 -0.01465 0.00022 0.00000 0.03726 0.03578 0.02113 D62 0.06245 -0.00009 0.00000 0.05437 0.05326 0.11571 D63 -3.08610 -0.00003 0.00000 0.04499 0.04308 -3.04302 D64 -0.08053 -0.00034 0.00000 -0.03174 -0.03034 -0.11088 D65 3.08193 0.00017 0.00000 -0.01911 -0.01748 3.06445 D66 -0.20168 0.00061 0.00000 0.15671 0.15608 -0.04561 D67 -1.88024 0.00085 0.00000 0.14252 0.14354 -1.73670 D68 1.73699 -0.00055 0.00000 0.12110 0.12129 1.85827 D69 1.66815 0.00017 0.00000 0.17617 0.17396 1.84211 D70 -0.01040 0.00041 0.00000 0.16198 0.16142 0.15102 D71 -2.67636 -0.00100 0.00000 0.14056 0.13916 -2.53719 D72 -1.96937 0.00057 0.00000 0.07442 0.07368 -1.89568 D73 2.63527 0.00081 0.00000 0.06024 0.06115 2.69641 D74 -0.03069 -0.00059 0.00000 0.03882 0.03889 0.00820 D75 -1.86042 0.00164 0.00000 -0.03498 -0.03124 -1.89167 D76 1.25802 0.00107 0.00000 -0.04904 -0.04560 1.21242 D77 0.06956 0.00054 0.00000 -0.00652 -0.00742 0.06215 D78 -3.09517 -0.00003 0.00000 -0.02058 -0.02178 -3.11695 D79 2.75777 0.00093 0.00000 -0.11023 -0.11070 2.64708 D80 -0.40696 0.00036 0.00000 -0.12429 -0.12506 -0.53202 D81 1.92463 -0.00036 0.00000 -0.07630 -0.08050 1.84413 D82 -1.20911 -0.00043 0.00000 -0.06572 -0.06904 -1.27816 D83 -0.01793 0.00046 0.00000 -0.05793 -0.05732 -0.07525 D84 3.13152 0.00038 0.00000 -0.04735 -0.04587 3.08565 D85 -2.73596 -0.00051 0.00000 -0.06346 -0.06417 -2.80013 D86 0.41349 -0.00058 0.00000 -0.05288 -0.05272 0.36077 Item Value Threshold Converged? Maximum Force 0.008778 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.449991 0.001800 NO RMS Displacement 0.108713 0.001200 NO Predicted change in Energy=-3.056571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336035 1.168284 1.276148 2 6 0 0.126249 0.820277 1.200939 3 6 0 -0.314300 3.506570 1.030472 4 6 0 -1.576546 2.701060 1.260123 5 1 0 -1.904322 0.663151 0.491280 6 1 0 -1.721015 0.749179 2.216173 7 1 0 -2.360198 2.986063 0.551859 8 1 0 -1.935241 3.007266 2.251187 9 1 0 -0.474439 4.565786 0.842512 10 1 0 0.359590 -0.237306 1.103313 11 6 0 0.872602 3.112598 1.591439 12 1 0 1.730899 3.775471 1.691412 13 6 0 1.106217 1.707311 1.697657 14 1 0 2.110797 1.336222 1.891998 15 8 0 -1.674181 1.974770 -2.081431 16 6 0 0.210871 2.943505 -1.096521 17 6 0 0.408845 1.548891 -1.138684 18 1 0 0.995915 3.681928 -1.175908 19 1 0 1.352810 1.028280 -1.123309 20 6 0 -0.752352 0.950523 -1.815793 21 8 0 -0.982752 -0.190483 -2.115683 22 6 0 -1.101151 3.200981 -1.749970 23 8 0 -1.668221 4.239279 -1.961808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505005 0.000000 3 C 2.563568 2.727511 0.000000 4 C 1.551613 2.537786 1.514876 0.000000 5 H 1.092761 2.156739 3.302110 2.202642 0.000000 6 H 1.098866 2.109061 3.314807 2.178244 1.736738 7 H 2.208580 3.360707 2.164648 1.094064 2.367997 8 H 2.166010 3.183658 2.089713 1.097558 2.931399 9 H 3.531771 3.810267 1.087617 2.205955 4.171150 10 H 2.209231 1.087410 3.804740 3.522387 2.512112 11 C 2.959365 2.442185 1.370632 2.505485 3.862829 12 H 4.046721 3.398329 2.166100 3.504220 4.933729 13 C 2.536299 1.412054 2.387538 2.894164 3.407192 14 H 3.505443 2.163838 3.366561 3.982279 4.305371 15 O 3.469596 3.917697 3.725537 3.420966 2.896921 16 C 3.342736 3.129470 2.262067 2.967728 3.492158 17 C 3.003478 2.466694 3.010097 3.320172 2.965141 18 H 4.215326 3.820310 2.572066 3.676125 4.505985 19 H 3.606506 2.636257 3.682384 4.130384 3.653646 20 C 3.154078 3.144770 3.850519 3.633859 2.594649 21 O 3.670910 3.640262 4.900339 4.484382 2.893828 22 C 3.653001 3.985238 2.905748 3.088135 3.479780 23 O 4.475010 4.991259 3.365071 3.571464 4.343049 6 7 8 9 10 6 H 0.000000 7 H 2.860445 0.000000 8 H 2.268496 1.751786 0.000000 9 H 4.243511 2.477113 2.558768 0.000000 10 H 2.557446 4.253406 4.136558 4.881938 0.000000 11 C 3.564112 3.398196 2.886233 2.118293 3.423932 12 H 4.620555 4.319586 3.787357 2.491736 4.281206 13 C 3.029870 3.868345 3.353616 3.376482 2.166156 14 H 3.890051 4.950530 4.392246 4.267898 2.482890 15 O 4.469191 2.903024 4.461589 4.086831 4.378595 16 C 4.418280 3.054401 3.977061 2.619408 3.870265 17 C 4.053506 3.548380 4.371821 3.715775 2.866964 18 H 5.242989 3.838346 4.559805 2.648993 4.578226 19 H 4.547356 4.519462 5.110273 4.440411 2.747006 20 C 4.151578 3.512032 4.708476 4.495993 3.341936 21 O 4.493660 4.370765 5.495670 5.624180 3.487981 22 C 4.703813 2.632452 4.091758 2.996067 4.700724 23 O 5.444182 2.892733 4.397555 3.065279 5.791960 11 12 13 14 15 11 C 0.000000 12 H 1.089068 0.000000 13 C 1.428527 2.160452 0.000000 14 H 2.186087 2.476791 1.088420 0.000000 15 O 4.612020 5.391793 4.699324 5.524666 0.000000 16 C 2.773375 3.282564 3.183905 3.889001 2.337074 17 C 3.180223 3.836004 2.925108 3.482371 2.325756 18 H 2.827994 2.961499 3.488360 4.019620 3.296023 19 H 3.456131 3.951287 2.912000 3.124332 3.313082 20 C 4.350204 5.142699 4.046151 4.700437 1.403358 21 O 5.300513 6.130797 4.744152 5.287947 2.273228 22 C 3.881819 4.493735 4.357711 5.201717 1.393494 23 O 4.511181 5.011502 5.244049 6.128666 2.267674 16 17 18 19 20 16 C 0.000000 17 C 1.409226 0.000000 18 H 1.080678 2.212664 0.000000 19 H 2.229985 1.078121 2.678057 0.000000 20 C 2.327473 1.471360 3.305520 2.217496 0.000000 21 O 3.505040 2.432385 4.449030 2.815145 1.202045 22 C 1.488183 2.320163 2.226778 3.336954 2.278279 23 O 2.441053 3.497130 2.833002 4.487787 3.417024 21 22 23 21 O 0.000000 22 C 3.413180 0.000000 23 O 4.485124 1.201876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116703 -0.832849 1.433343 2 6 0 1.559668 -1.383269 0.104487 3 6 0 1.377239 1.338118 0.095095 4 6 0 1.092145 0.718504 1.447741 5 1 0 0.154628 -1.253757 1.735625 6 1 0 1.830467 -1.192661 2.187387 7 1 0 0.163219 1.110253 1.872715 8 1 0 1.899667 1.073134 2.101025 9 1 0 1.197880 2.409141 0.034657 10 1 0 1.499938 -2.463263 -0.007346 11 6 0 2.309904 0.781584 -0.740990 12 1 0 2.747915 1.317161 -1.582044 13 6 0 2.422338 -0.642488 -0.732735 14 1 0 2.948873 -1.151074 -1.538191 15 8 0 -2.089296 0.009845 0.408874 16 6 0 -0.439841 0.704619 -1.093958 17 6 0 -0.477864 -0.704017 -1.108633 18 1 0 -0.191474 1.325126 -1.943163 19 1 0 -0.147417 -1.352285 -1.904182 20 6 0 -1.559522 -1.133680 -0.208463 21 8 0 -1.979940 -2.231202 0.043743 22 6 0 -1.510868 1.143533 -0.158573 23 8 0 -1.861153 2.251094 0.149838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938824 0.8205255 0.6391702 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.9547840615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998548 0.039261 0.000610 0.036872 Ang= 6.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.676259168 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 -0.001524424 0.000384919 -0.000834412 2 6 0.017234639 0.012302202 0.012829034 3 6 -0.011164120 0.017085159 -0.001820038 4 6 0.001006698 0.000687652 0.002439818 5 1 0.000616617 -0.001249353 -0.001293622 6 1 0.000334349 0.000237576 0.000203481 7 1 0.000862138 -0.000109374 -0.000095504 8 1 -0.001743952 0.001041191 -0.000683991 9 1 -0.000520013 0.000463794 -0.001810223 10 1 0.001608545 0.000253543 -0.000727945 11 6 0.014029187 -0.026043835 0.002850103 12 1 -0.003918625 0.002742852 0.000979645 13 6 -0.017686822 -0.007425564 -0.014408116 14 1 -0.000780522 0.000791743 0.000802737 15 8 -0.001253745 0.000465024 -0.000525842 16 6 0.002474051 -0.019878562 -0.006483910 17 6 0.001639402 0.016545453 -0.001279495 18 1 -0.001271145 0.001856616 0.003594720 19 1 0.000766607 -0.000302431 0.000048028 20 6 -0.000513792 0.000199423 0.005346849 21 8 -0.000275271 -0.000697243 -0.000747154 22 6 -0.000487873 -0.000119586 0.002463726 23 8 0.000568070 0.000768801 -0.000847886 ------------------------------------------------------------------- Cartesian Forces: Max 0.026043835 RMS 0.006940889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023098196 RMS 0.002803556 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02514 -0.00480 0.00076 0.00555 0.00925 Eigenvalues --- 0.01114 0.01275 0.01371 0.01817 0.02188 Eigenvalues --- 0.02404 0.02582 0.02656 0.02849 0.03107 Eigenvalues --- 0.03506 0.03718 0.03904 0.04135 0.04232 Eigenvalues --- 0.04420 0.04611 0.04650 0.04935 0.05130 Eigenvalues --- 0.05627 0.06730 0.06993 0.07080 0.07291 Eigenvalues --- 0.07905 0.08623 0.10226 0.10583 0.11335 Eigenvalues --- 0.12991 0.14366 0.17018 0.18184 0.19363 Eigenvalues --- 0.20161 0.20510 0.22972 0.23762 0.24870 Eigenvalues --- 0.25542 0.25938 0.27355 0.28294 0.28623 Eigenvalues --- 0.28940 0.29070 0.29254 0.29362 0.29474 Eigenvalues --- 0.29575 0.29653 0.29883 0.32001 0.36124 Eigenvalues --- 0.41586 0.75046 0.75909 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D85 D80 1 -0.58400 -0.43931 -0.18748 0.18361 -0.17678 D86 D79 D71 D44 D39 1 0.16535 -0.16379 0.15271 0.13703 -0.11680 RFO step: Lambda0=5.438474045D-04 Lambda=-1.09901042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.09419556 RMS(Int)= 0.00315136 Iteration 2 RMS(Cart)= 0.00381622 RMS(Int)= 0.00098360 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00098359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84405 0.00263 0.00000 0.02391 0.02403 2.86808 R2 2.93212 0.00166 0.00000 0.00923 0.00914 2.94127 R3 2.06502 0.00119 0.00000 0.00087 0.00087 2.06589 R4 2.07656 -0.00003 0.00000 0.00064 0.00064 2.07719 R5 2.05491 0.00017 0.00000 0.00232 0.00232 2.05723 R6 2.66839 -0.02310 0.00000 -0.11897 -0.11987 2.54853 R7 4.66138 0.00016 0.00000 -0.10877 -0.10966 4.55172 R8 2.86270 -0.00168 0.00000 -0.01273 -0.01289 2.84981 R9 2.05530 0.00084 0.00000 -0.00048 -0.00048 2.05482 R10 2.59012 0.01029 0.00000 0.09420 0.09482 2.68494 R11 4.27469 -0.00014 0.00000 -0.05255 -0.05140 4.22329 R12 2.06748 -0.00059 0.00000 0.00193 0.00193 2.06942 R13 2.07408 0.00024 0.00000 0.00139 0.00139 2.07547 R14 2.05804 -0.00133 0.00000 -0.00183 -0.00183 2.05621 R15 2.69953 -0.00863 0.00000 -0.05479 -0.05509 2.64443 R16 2.05682 -0.00084 0.00000 -0.00091 -0.00091 2.05590 R17 2.65196 0.00049 0.00000 0.00304 0.00291 2.65487 R18 2.63332 -0.00083 0.00000 0.00717 0.00717 2.64049 R19 2.66305 -0.01367 0.00000 -0.05493 -0.05447 2.60858 R20 2.04219 0.00008 0.00000 0.00251 0.00251 2.04469 R21 2.81226 -0.00050 0.00000 -0.00453 -0.00440 2.80786 R22 2.03735 0.00081 0.00000 0.00448 0.00448 2.04183 R23 2.78047 0.00017 0.00000 0.00730 0.00722 2.78769 R24 2.27154 0.00090 0.00000 0.00073 0.00073 2.27226 R25 2.27122 0.00055 0.00000 0.00082 0.00082 2.27203 A1 1.95899 0.00097 0.00000 0.01873 0.01844 1.97743 A2 1.94175 -0.00090 0.00000 -0.01722 -0.01736 1.92439 A3 1.87020 -0.00070 0.00000 -0.00584 -0.00575 1.86446 A4 1.94831 0.00025 0.00000 0.01083 0.01071 1.95902 A5 1.90847 -0.00010 0.00000 -0.00214 -0.00170 1.90677 A6 1.82960 0.00042 0.00000 -0.00671 -0.00688 1.82272 A7 2.02403 0.00013 0.00000 -0.01378 -0.01400 2.01003 A8 2.10769 0.00188 0.00000 0.02712 0.02766 2.13534 A9 1.66133 -0.00144 0.00000 0.03667 0.03509 1.69642 A10 2.08704 -0.00164 0.00000 -0.00339 -0.00393 2.08310 A11 1.74928 0.00046 0.00000 -0.01248 -0.01041 1.73887 A12 1.63944 0.00009 0.00000 -0.04772 -0.04865 1.59078 A13 2.00574 0.00009 0.00000 0.03086 0.03069 2.03643 A14 2.10210 -0.00364 0.00000 -0.03439 -0.03374 2.06836 A15 1.77587 0.00140 0.00000 0.00492 0.00428 1.78015 A16 2.06936 0.00428 0.00000 0.00980 0.00953 2.07889 A17 1.68515 0.00080 0.00000 0.00894 0.00996 1.69511 A18 1.68328 -0.00337 0.00000 -0.02495 -0.02683 1.65645 A19 1.97979 -0.00328 0.00000 -0.03052 -0.03133 1.94846 A20 1.95525 0.00181 0.00000 0.00836 0.00840 1.96365 A21 1.89329 0.00066 0.00000 0.00512 0.00563 1.89892 A22 1.93925 -0.00005 0.00000 0.01398 0.01439 1.95363 A23 1.83470 0.00200 0.00000 0.00680 0.00687 1.84157 A24 1.85229 -0.00095 0.00000 -0.00222 -0.00245 1.84984 A25 2.14728 -0.00417 0.00000 -0.09617 -0.09628 2.05100 A26 2.04295 0.00099 0.00000 0.02532 0.02502 2.06797 A27 2.05223 0.00313 0.00000 0.06990 0.07002 2.12225 A28 2.06953 0.00387 0.00000 0.00086 -0.00130 2.06824 A29 2.08194 -0.00114 0.00000 0.03745 0.03835 2.12029 A30 2.09395 -0.00248 0.00000 -0.02493 -0.02515 2.06879 A31 1.90403 -0.00285 0.00000 -0.00658 -0.00645 1.89757 A32 1.88292 0.00108 0.00000 0.02670 0.02353 1.90645 A33 1.63849 0.00023 0.00000 -0.04209 -0.04163 1.59686 A34 1.73668 -0.00345 0.00000 0.02147 0.02321 1.75990 A35 2.17969 -0.00148 0.00000 0.00154 0.00249 2.18218 A36 1.85661 0.00300 0.00000 0.00932 0.00883 1.86544 A37 2.08285 -0.00048 0.00000 -0.01184 -0.01204 2.07082 A38 1.82125 0.00112 0.00000 0.00035 -0.00334 1.81791 A39 1.51491 -0.00076 0.00000 0.06494 0.06729 1.58220 A40 1.79871 -0.00158 0.00000 -0.07845 -0.07801 1.72070 A41 2.21487 -0.00032 0.00000 -0.00554 -0.00650 2.20837 A42 1.88111 0.00040 0.00000 0.01024 0.01058 1.89169 A43 2.09576 0.00043 0.00000 -0.00415 -0.00330 2.09246 A44 1.88462 0.00025 0.00000 -0.00805 -0.00820 1.87642 A45 2.11725 -0.00052 0.00000 0.00130 0.00135 2.11861 A46 2.28115 0.00027 0.00000 0.00685 0.00692 2.28807 A47 1.89098 -0.00078 0.00000 -0.00343 -0.00327 1.88771 A48 2.12262 0.00091 0.00000 0.00194 0.00183 2.12445 A49 2.26898 -0.00013 0.00000 0.00165 0.00158 2.27056 D1 -3.03426 0.00044 0.00000 -0.01674 -0.01633 -3.05059 D2 0.48686 -0.00022 0.00000 -0.04360 -0.04368 0.44318 D3 -1.21852 0.00023 0.00000 -0.01461 -0.01311 -1.23163 D4 -0.83690 0.00081 0.00000 -0.00133 -0.00155 -0.83844 D5 2.68423 0.00015 0.00000 -0.02819 -0.02890 2.65533 D6 0.97885 0.00061 0.00000 0.00080 0.00168 0.98053 D7 1.15357 0.00045 0.00000 -0.02141 -0.02144 1.13213 D8 -1.60850 -0.00021 0.00000 -0.04827 -0.04879 -1.65728 D9 2.96931 0.00024 0.00000 -0.01928 -0.01821 2.95110 D10 0.10321 0.00120 0.00000 0.05135 0.05115 0.15435 D11 2.31603 -0.00006 0.00000 0.05224 0.05188 2.36791 D12 -1.92830 0.00023 0.00000 0.05756 0.05735 -1.87095 D13 -2.09059 0.00145 0.00000 0.05113 0.05118 -2.03941 D14 0.12224 0.00019 0.00000 0.05202 0.05191 0.17415 D15 2.16109 0.00048 0.00000 0.05733 0.05739 2.21847 D16 2.17618 0.00086 0.00000 0.05436 0.05443 2.23061 D17 -1.89419 -0.00041 0.00000 0.05525 0.05517 -1.83902 D18 0.14466 -0.00012 0.00000 0.06056 0.06064 0.20530 D19 -0.58943 0.00096 0.00000 0.05121 0.05087 -0.53856 D20 2.84382 0.00042 0.00000 0.00512 0.00522 2.84904 D21 2.94520 -0.00014 0.00000 0.02527 0.02417 2.96937 D22 0.09526 -0.00069 0.00000 -0.02082 -0.02149 0.07377 D23 1.12828 -0.00039 0.00000 0.06934 0.06567 1.19394 D24 -1.72166 -0.00093 0.00000 0.02325 0.02001 -1.70165 D25 1.15554 0.00083 0.00000 -0.13946 -0.13922 1.01632 D26 -2.90525 0.00042 0.00000 -0.12705 -0.12612 -3.03138 D27 -0.80819 0.00058 0.00000 -0.12151 -0.12217 -0.93035 D28 -3.07530 0.00069 0.00000 -0.14697 -0.14707 3.06081 D29 -0.85292 0.00029 0.00000 -0.13456 -0.13398 -0.98689 D30 1.24415 0.00045 0.00000 -0.12902 -0.13002 1.11413 D31 -0.96330 -0.00089 0.00000 -0.16484 -0.16389 -1.12719 D32 1.25909 -0.00130 0.00000 -0.15244 -0.15079 1.10830 D33 -2.92703 -0.00114 0.00000 -0.14689 -0.14683 -3.07386 D34 2.96465 0.00029 0.00000 -0.02974 -0.02982 2.93483 D35 0.74344 0.00054 0.00000 -0.02797 -0.02760 0.71584 D36 -1.25286 0.00059 0.00000 -0.03567 -0.03549 -1.28835 D37 -0.66210 0.00313 0.00000 -0.01265 -0.01253 -0.67463 D38 -2.88331 0.00338 0.00000 -0.01087 -0.01031 -2.89362 D39 1.40357 0.00343 0.00000 -0.01858 -0.01820 1.38538 D40 1.16676 -0.00139 0.00000 -0.05249 -0.05398 1.11278 D41 -1.05445 -0.00115 0.00000 -0.05072 -0.05176 -1.10621 D42 -3.05075 -0.00109 0.00000 -0.05842 -0.05965 -3.11040 D43 -2.84022 0.00061 0.00000 0.04219 0.04185 -2.79837 D44 0.61186 0.00018 0.00000 0.03206 0.03332 0.64518 D45 -0.20105 0.00231 0.00000 0.06495 0.06487 -0.13617 D46 -3.03215 0.00188 0.00000 0.05482 0.05634 -2.97580 D47 1.56320 0.00225 0.00000 0.06310 0.06285 1.62604 D48 -1.26790 0.00181 0.00000 0.05297 0.05432 -1.21359 D49 -1.04560 -0.00085 0.00000 -0.12983 -0.12963 -1.17522 D50 2.99261 0.00030 0.00000 -0.12107 -0.12066 2.87195 D51 0.88747 0.00135 0.00000 -0.10282 -0.10219 0.78527 D52 -3.09112 -0.00152 0.00000 -0.16596 -0.16599 3.02607 D53 0.94709 -0.00036 0.00000 -0.15720 -0.15703 0.79006 D54 -1.15806 0.00068 0.00000 -0.13895 -0.13856 -1.29662 D55 1.10073 -0.00540 0.00000 -0.17285 -0.17233 0.92841 D56 -1.14424 -0.00425 0.00000 -0.16409 -0.16336 -1.30760 D57 3.03380 -0.00320 0.00000 -0.14584 -0.14489 2.88891 D58 0.02166 -0.00081 0.00000 -0.03961 -0.04019 -0.01853 D59 2.86954 -0.00003 0.00000 0.01753 0.01488 2.88442 D60 -2.82675 0.00009 0.00000 -0.01925 -0.01853 -2.84528 D61 0.02113 0.00088 0.00000 0.03789 0.03653 0.05766 D62 0.11571 -0.00048 0.00000 -0.01110 -0.01182 0.10389 D63 -3.04302 0.00017 0.00000 -0.00631 -0.00728 -3.05030 D64 -0.11088 0.00010 0.00000 0.01362 0.01420 -0.09668 D65 3.06445 0.00019 0.00000 0.00913 0.01003 3.07448 D66 -0.04561 -0.00176 0.00000 0.12708 0.12906 0.08345 D67 -1.73670 -0.00154 0.00000 0.04442 0.04645 -1.69025 D68 1.85827 -0.00289 0.00000 0.04348 0.04469 1.90296 D69 1.84211 -0.00138 0.00000 0.09376 0.09411 1.93622 D70 0.15102 -0.00116 0.00000 0.01111 0.01150 0.16252 D71 -2.53719 -0.00251 0.00000 0.01017 0.00974 -2.52745 D72 -1.89568 0.00042 0.00000 0.08840 0.08902 -1.80666 D73 2.69641 0.00064 0.00000 0.00575 0.00641 2.70282 D74 0.00820 -0.00071 0.00000 0.00480 0.00465 0.01285 D75 -1.89167 -0.00016 0.00000 -0.05095 -0.04912 -1.94079 D76 1.21242 -0.00023 0.00000 -0.04596 -0.04450 1.16792 D77 0.06215 0.00059 0.00000 -0.01096 -0.01127 0.05087 D78 -3.11695 0.00052 0.00000 -0.00597 -0.00665 -3.12360 D79 2.64708 0.00177 0.00000 -0.01107 -0.01068 2.63639 D80 -0.53202 0.00169 0.00000 -0.00608 -0.00606 -0.53808 D81 1.84413 0.00132 0.00000 -0.02638 -0.02897 1.81516 D82 -1.27816 0.00060 0.00000 -0.03168 -0.03402 -1.31217 D83 -0.07525 0.00061 0.00000 0.00288 0.00348 -0.07177 D84 3.08565 -0.00011 0.00000 -0.00241 -0.00156 3.08409 D85 -2.80013 -0.00040 0.00000 0.00280 0.00318 -2.79695 D86 0.36077 -0.00112 0.00000 -0.00250 -0.00187 0.35891 Item Value Threshold Converged? Maximum Force 0.023098 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.415772 0.001800 NO RMS Displacement 0.094524 0.001200 NO Predicted change in Energy=-8.137373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377657 1.248122 1.231599 2 6 0 0.082418 0.842593 1.146730 3 6 0 -0.300050 3.534723 1.036519 4 6 0 -1.586001 2.789399 1.291576 5 1 0 -1.946933 0.784787 0.421428 6 1 0 -1.781935 0.791912 2.146300 7 1 0 -2.393107 3.129238 0.634076 8 1 0 -1.888899 3.066238 2.310329 9 1 0 -0.382372 4.604794 0.861775 10 1 0 0.259880 -0.223243 1.013920 11 6 0 0.904937 3.013750 1.579924 12 1 0 1.747530 3.695064 1.678946 13 6 0 1.076948 1.625370 1.612510 14 1 0 2.073700 1.229356 1.794891 15 8 0 -1.637549 1.831519 -2.042604 16 6 0 0.168730 2.945585 -1.067714 17 6 0 0.475646 1.600269 -1.105594 18 1 0 0.886828 3.749353 -1.162725 19 1 0 1.464768 1.165614 -1.092298 20 6 0 -0.630863 0.889213 -1.773571 21 8 0 -0.762736 -0.269262 -2.067478 22 6 0 -1.164273 3.102174 -1.705163 23 8 0 -1.814969 4.093039 -1.905973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517720 0.000000 3 C 2.535318 2.721395 0.000000 4 C 1.556450 2.568005 1.508056 0.000000 5 H 1.093221 2.155845 3.263848 2.214925 0.000000 6 H 1.099202 2.116016 3.309171 2.181489 1.732761 7 H 2.219633 3.408779 2.169623 1.095087 2.395984 8 H 2.174987 3.191339 2.089620 1.098292 2.962487 9 H 3.520598 3.801498 1.087366 2.220161 4.151410 10 H 2.212199 1.088641 3.799519 3.544062 2.497438 11 C 2.906718 2.361803 1.420809 2.517588 3.800467 12 H 3.994301 3.345511 2.151977 3.476020 4.868277 13 C 2.512468 1.348622 2.423535 2.923911 3.356949 14 H 3.497072 2.129532 3.394781 4.010046 4.271947 15 O 3.335911 3.756076 3.764413 3.469430 2.694962 16 C 3.249544 3.055124 2.234868 2.944439 3.370848 17 C 3.003533 2.408664 2.988723 3.377994 2.977532 18 H 4.137250 3.798672 2.508270 3.613861 4.396407 19 H 3.672422 2.651128 3.641308 4.198419 3.751812 20 C 3.117301 3.006509 3.873599 3.730700 2.561438 21 O 3.683000 3.504516 4.931448 4.616970 2.950931 22 C 3.479599 3.846197 2.907026 3.042388 3.241176 23 O 4.257835 4.846077 3.356330 3.460668 4.047066 6 7 8 9 10 6 H 0.000000 7 H 2.850165 0.000000 8 H 2.282740 1.751575 0.000000 9 H 4.259912 2.504430 2.595205 0.000000 10 H 2.545944 4.292056 4.137464 4.872944 0.000000 11 C 3.532227 3.432938 2.888212 2.168946 3.348818 12 H 4.593891 4.307759 3.744020 2.455984 4.243642 13 C 3.025359 3.906435 3.370356 3.401498 2.107909 14 H 3.896251 4.990933 4.397955 4.277450 2.451510 15 O 4.318397 3.069130 4.531636 4.207367 4.143021 16 C 4.332815 3.081043 3.957217 2.603770 3.792490 17 C 4.040412 3.686996 4.405527 3.692412 2.804299 18 H 5.178649 3.790912 4.498156 2.537962 4.573004 19 H 4.601005 4.660406 5.141723 4.365580 2.795860 20 C 4.086542 3.730949 4.795866 4.562055 3.130669 21 O 4.463270 4.637489 5.617739 5.699265 3.246979 22 C 4.533496 2.642500 4.080508 3.075453 4.525486 23 O 5.226801 2.777590 4.340160 3.158268 5.609017 11 12 13 14 15 11 C 0.000000 12 H 1.088098 0.000000 13 C 1.399374 2.176633 0.000000 14 H 2.143894 2.489889 1.087936 0.000000 15 O 4.580897 5.364838 4.557504 5.372368 0.000000 16 C 2.748933 3.255528 3.122727 3.843027 2.335422 17 C 3.065000 3.709382 2.783933 3.332292 2.323157 18 H 2.839642 2.969654 3.499911 4.062824 3.290099 19 H 3.296936 3.762694 2.770878 2.951393 3.312232 20 C 4.256556 5.044742 3.863170 4.490465 1.404898 21 O 5.182937 6.004415 4.529500 5.020868 2.275785 22 C 3.883458 4.503588 4.267432 5.122723 1.397290 23 O 4.551289 5.069657 5.179990 6.084310 2.272580 16 17 18 19 20 16 C 0.000000 17 C 1.380401 0.000000 18 H 1.082005 2.188812 0.000000 19 H 2.201957 1.080492 2.648524 0.000000 20 C 2.316517 1.475180 3.294984 2.220855 0.000000 21 O 3.493193 2.440073 4.437218 2.823405 1.202429 22 C 1.485853 2.303158 2.218130 3.322307 2.277368 23 O 2.440163 3.478711 2.823163 4.470857 3.418208 21 22 23 21 O 0.000000 22 C 3.414540 0.000000 23 O 4.490318 1.202308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010911 -0.610641 1.521470 2 6 0 1.400240 -1.388667 0.277858 3 6 0 1.461337 1.309500 -0.071643 4 6 0 1.164038 0.929518 1.357153 5 1 0 0.006393 -0.894309 1.846446 6 1 0 1.668693 -0.955834 2.331662 7 1 0 0.306767 1.481097 1.757233 8 1 0 2.035314 1.262447 1.937050 9 1 0 1.388392 2.365292 -0.321338 10 1 0 1.221172 -2.461313 0.327893 11 6 0 2.332320 0.479122 -0.826997 12 1 0 2.795894 0.910302 -1.711950 13 6 0 2.269396 -0.905315 -0.633031 14 1 0 2.745403 -1.554732 -1.364659 15 8 0 -2.059713 0.067324 0.407946 16 6 0 -0.395324 0.646853 -1.124422 17 6 0 -0.471580 -0.730956 -1.087928 18 1 0 -0.142329 1.231933 -1.998728 19 1 0 -0.159721 -1.413186 -1.865597 20 6 0 -1.560123 -1.112523 -0.168343 21 8 0 -2.007917 -2.189894 0.122495 22 6 0 -1.439052 1.161397 -0.200498 23 8 0 -1.744740 2.292392 0.069593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1919391 0.8492308 0.6578594 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8279525735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 0.045626 0.000737 0.021994 Ang= 5.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.675795291 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453314 -0.001769615 0.000183953 2 6 -0.025601830 -0.026037395 -0.009465053 3 6 0.021405757 -0.005343494 0.010057219 4 6 0.000957192 -0.002495864 0.002029859 5 1 -0.000060049 0.000559643 -0.001028487 6 1 0.001014246 0.000500013 0.000017135 7 1 0.001636722 -0.000870566 -0.000595080 8 1 -0.001572973 0.000203583 -0.000493969 9 1 0.000104934 0.000021441 0.000861541 10 1 -0.000487757 0.000192591 -0.001359015 11 6 -0.022090662 0.022214192 -0.011857986 12 1 0.001575184 -0.002930160 0.002417688 13 6 0.024408504 0.019099634 0.013070593 14 1 -0.000675532 -0.002049793 0.000035699 15 8 -0.000606922 0.001435591 0.000688041 16 6 0.000226088 0.009046429 -0.003862303 17 6 0.002769282 -0.012497138 -0.004826771 18 1 -0.001423085 0.000709842 0.001954256 19 1 -0.000884343 -0.000726994 0.000465682 20 6 0.000964965 0.000907418 0.001924143 21 8 0.000004565 0.000664386 0.000173686 22 6 -0.002996205 -0.000396788 0.000479898 23 8 0.000878606 -0.000436954 -0.000870727 ------------------------------------------------------------------- Cartesian Forces: Max 0.026037395 RMS 0.008186607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030850872 RMS 0.003497858 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02506 -0.01167 0.00058 0.00546 0.00914 Eigenvalues --- 0.01152 0.01266 0.01384 0.01822 0.02199 Eigenvalues --- 0.02397 0.02571 0.02700 0.03060 0.03103 Eigenvalues --- 0.03492 0.03699 0.03907 0.04172 0.04228 Eigenvalues --- 0.04412 0.04576 0.04668 0.04904 0.05332 Eigenvalues --- 0.05652 0.06674 0.06967 0.07080 0.07286 Eigenvalues --- 0.07911 0.08524 0.10220 0.10576 0.11354 Eigenvalues --- 0.12899 0.14331 0.16870 0.18267 0.19898 Eigenvalues --- 0.20271 0.20620 0.23712 0.24387 0.25080 Eigenvalues --- 0.25878 0.26410 0.27336 0.28267 0.28646 Eigenvalues --- 0.28939 0.29070 0.29323 0.29399 0.29499 Eigenvalues --- 0.29577 0.29860 0.29903 0.32839 0.36312 Eigenvalues --- 0.41347 0.75046 0.75909 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D85 D80 1 -0.58917 -0.43231 -0.18519 0.18497 -0.17107 D86 D79 D71 D44 D39 1 0.16686 -0.15919 0.15168 0.13762 -0.11796 RFO step: Lambda0=1.512351890D-04 Lambda=-1.61216021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.08243705 RMS(Int)= 0.00269803 Iteration 2 RMS(Cart)= 0.00329285 RMS(Int)= 0.00097791 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00097791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86808 -0.00452 0.00000 -0.01630 -0.01558 2.85249 R2 2.94127 0.00115 0.00000 0.00466 0.00517 2.94644 R3 2.06589 0.00055 0.00000 -0.00122 -0.00122 2.06466 R4 2.07719 -0.00057 0.00000 -0.00329 -0.00329 2.07390 R5 2.05723 -0.00010 0.00000 -0.00387 -0.00387 2.05337 R6 2.54853 0.03085 0.00000 0.13211 0.13230 2.68083 R7 4.55172 0.00064 0.00000 -0.09495 -0.09557 4.45615 R8 2.84981 0.00424 0.00000 0.03374 0.03352 2.88334 R9 2.05482 -0.00013 0.00000 0.00078 0.00078 2.05560 R10 2.68494 -0.01916 0.00000 -0.10647 -0.10656 2.57838 R11 4.22329 0.00327 0.00000 0.04705 0.04732 4.27061 R12 2.06942 -0.00112 0.00000 -0.00514 -0.00514 2.06428 R13 2.07547 0.00003 0.00000 -0.00014 -0.00014 2.07533 R14 2.05621 -0.00039 0.00000 -0.00188 -0.00188 2.05432 R15 2.64443 0.00819 0.00000 0.00038 0.00049 2.64492 R16 2.05590 0.00013 0.00000 -0.00277 -0.00277 2.05313 R17 2.65487 0.00155 0.00000 0.00330 0.00320 2.65807 R18 2.64049 -0.00037 0.00000 -0.00694 -0.00722 2.63328 R19 2.60858 0.01041 0.00000 0.03155 0.03105 2.63963 R20 2.04469 -0.00059 0.00000 -0.00193 -0.00193 2.04277 R21 2.80786 0.00143 0.00000 -0.00325 -0.00334 2.80451 R22 2.04183 -0.00051 0.00000 -0.00135 -0.00135 2.04048 R23 2.78769 -0.00239 0.00000 -0.00303 -0.00281 2.78488 R24 2.27226 -0.00068 0.00000 -0.00155 -0.00155 2.27071 R25 2.27203 -0.00069 0.00000 0.00054 0.00054 2.27257 A1 1.97743 -0.00119 0.00000 -0.00751 -0.00699 1.97044 A2 1.92439 -0.00045 0.00000 0.00457 0.00437 1.92876 A3 1.86446 0.00108 0.00000 0.00246 0.00232 1.86677 A4 1.95902 0.00082 0.00000 -0.00364 -0.00433 1.95469 A5 1.90677 -0.00042 0.00000 0.00259 0.00301 1.90978 A6 1.82272 0.00032 0.00000 0.00271 0.00278 1.82550 A7 2.01003 0.00097 0.00000 0.02894 0.02863 2.03866 A8 2.13534 -0.00481 0.00000 -0.05461 -0.05397 2.08137 A9 1.69642 0.00054 0.00000 0.02649 0.02585 1.72227 A10 2.08310 0.00404 0.00000 0.01955 0.01937 2.10247 A11 1.73887 -0.00032 0.00000 -0.01724 -0.01618 1.72269 A12 1.59078 -0.00093 0.00000 0.00476 0.00430 1.59509 A13 2.03643 0.00074 0.00000 -0.00667 -0.00595 2.03048 A14 2.06836 0.00158 0.00000 -0.02349 -0.02299 2.04537 A15 1.78015 -0.00492 0.00000 -0.06734 -0.06791 1.71224 A16 2.07889 -0.00253 0.00000 0.02415 0.02281 2.10169 A17 1.69511 0.00068 0.00000 0.02305 0.02273 1.71783 A18 1.65645 0.00451 0.00000 0.05808 0.05696 1.71341 A19 1.94846 0.00515 0.00000 0.02650 0.02550 1.97396 A20 1.96365 -0.00298 0.00000 -0.01791 -0.01781 1.94584 A21 1.89892 -0.00019 0.00000 0.00374 0.00405 1.90297 A22 1.95363 -0.00138 0.00000 -0.01404 -0.01355 1.94008 A23 1.84157 -0.00150 0.00000 0.00384 0.00383 1.84540 A24 1.84984 0.00076 0.00000 -0.00169 -0.00183 1.84801 A25 2.05100 0.00250 0.00000 0.04695 0.04723 2.09823 A26 2.06797 0.00272 0.00000 0.01555 0.01426 2.08224 A27 2.12225 -0.00479 0.00000 -0.04674 -0.04741 2.07484 A28 2.06824 -0.00347 0.00000 0.01025 0.00975 2.07799 A29 2.12029 -0.00027 0.00000 -0.04878 -0.04868 2.07161 A30 2.06879 0.00363 0.00000 0.03972 0.03995 2.10875 A31 1.89757 0.00175 0.00000 0.00224 0.00215 1.89972 A32 1.90645 -0.00002 0.00000 0.00379 0.00014 1.90659 A33 1.59686 -0.00215 0.00000 -0.05537 -0.05349 1.54337 A34 1.75990 0.00199 0.00000 0.02921 0.03042 1.79032 A35 2.18218 0.00219 0.00000 0.02680 0.02687 2.20905 A36 1.86544 -0.00218 0.00000 0.00412 0.00449 1.86993 A37 2.07082 0.00034 0.00000 -0.01490 -0.01535 2.05546 A38 1.81791 -0.00027 0.00000 -0.00108 -0.00684 1.81107 A39 1.58220 0.00154 0.00000 0.07740 0.07965 1.66185 A40 1.72070 -0.00210 0.00000 -0.08936 -0.08798 1.63272 A41 2.20837 -0.00018 0.00000 -0.00501 -0.00574 2.20264 A42 1.89169 -0.00023 0.00000 -0.01523 -0.01562 1.87607 A43 2.09246 0.00067 0.00000 0.02074 0.02213 2.11459 A44 1.87642 0.00032 0.00000 0.00903 0.00929 1.88571 A45 2.11861 -0.00024 0.00000 -0.00748 -0.00761 2.11099 A46 2.28807 -0.00008 0.00000 -0.00154 -0.00167 2.28641 A47 1.88771 0.00036 0.00000 0.00073 0.00053 1.88824 A48 2.12445 -0.00015 0.00000 -0.00022 -0.00016 2.12429 A49 2.27056 -0.00020 0.00000 -0.00022 -0.00013 2.27043 D1 -3.05059 -0.00035 0.00000 -0.02662 -0.02603 -3.07662 D2 0.44318 -0.00189 0.00000 -0.01288 -0.01306 0.43012 D3 -1.23163 -0.00019 0.00000 -0.02525 -0.02295 -1.25458 D4 -0.83844 -0.00056 0.00000 -0.03366 -0.03374 -0.87218 D5 2.65533 -0.00209 0.00000 -0.01992 -0.02077 2.63456 D6 0.98053 -0.00040 0.00000 -0.03229 -0.03066 0.94986 D7 1.13213 0.00016 0.00000 -0.02698 -0.02711 1.10502 D8 -1.65728 -0.00137 0.00000 -0.01323 -0.01414 -1.67142 D9 2.95110 0.00032 0.00000 -0.02561 -0.02403 2.92706 D10 0.15435 -0.00094 0.00000 0.02832 0.02823 0.18258 D11 2.36791 -0.00100 0.00000 0.01653 0.01608 2.38399 D12 -1.87095 -0.00195 0.00000 0.00618 0.00588 -1.86507 D13 -2.03941 -0.00003 0.00000 0.03122 0.03148 -2.00793 D14 0.17415 -0.00008 0.00000 0.01943 0.01933 0.19348 D15 2.21847 -0.00104 0.00000 0.00908 0.00913 2.22761 D16 2.23061 -0.00063 0.00000 0.02840 0.02874 2.25935 D17 -1.83902 -0.00069 0.00000 0.01661 0.01659 -1.82243 D18 0.20530 -0.00164 0.00000 0.00627 0.00639 0.21170 D19 -0.53856 -0.00014 0.00000 -0.03131 -0.03118 -0.56974 D20 2.84904 -0.00013 0.00000 -0.04272 -0.04163 2.80741 D21 2.96937 -0.00104 0.00000 -0.01796 -0.01876 2.95060 D22 0.07377 -0.00103 0.00000 -0.02937 -0.02921 0.04457 D23 1.19394 -0.00069 0.00000 -0.00346 -0.00517 1.18877 D24 -1.70165 -0.00068 0.00000 -0.01487 -0.01562 -1.71727 D25 1.01632 -0.00114 0.00000 -0.12215 -0.12149 0.89483 D26 -3.03138 -0.00088 0.00000 -0.10215 -0.10076 -3.13214 D27 -0.93035 -0.00013 0.00000 -0.07610 -0.07687 -1.00722 D28 3.06081 -0.00006 0.00000 -0.08923 -0.08896 2.97185 D29 -0.98689 0.00019 0.00000 -0.06924 -0.06823 -1.05512 D30 1.11413 0.00094 0.00000 -0.04318 -0.04433 1.06980 D31 -1.12719 0.00383 0.00000 -0.07037 -0.07029 -1.19748 D32 1.10830 0.00409 0.00000 -0.05037 -0.04956 1.05873 D33 -3.07386 0.00484 0.00000 -0.02431 -0.02567 -3.09953 D34 2.93483 -0.00155 0.00000 -0.04936 -0.04969 2.88514 D35 0.71584 -0.00059 0.00000 -0.03538 -0.03518 0.68066 D36 -1.28835 0.00004 0.00000 -0.02865 -0.02855 -1.31690 D37 -0.67463 -0.00270 0.00000 -0.05587 -0.05643 -0.73107 D38 -2.89362 -0.00174 0.00000 -0.04188 -0.04192 -2.93554 D39 1.38538 -0.00111 0.00000 -0.03516 -0.03529 1.35009 D40 1.11278 0.00022 0.00000 -0.03545 -0.03629 1.07648 D41 -1.10621 0.00117 0.00000 -0.02146 -0.02178 -1.12799 D42 -3.11040 0.00181 0.00000 -0.01474 -0.01515 -3.12555 D43 -2.79837 -0.00076 0.00000 0.06079 0.06126 -2.73712 D44 0.64518 -0.00140 0.00000 0.01401 0.01352 0.65870 D45 -0.13617 -0.00102 0.00000 0.04537 0.04577 -0.09041 D46 -2.97580 -0.00166 0.00000 -0.00141 -0.00197 -2.97777 D47 1.62604 0.00191 0.00000 0.11076 0.11317 1.73921 D48 -1.21359 0.00126 0.00000 0.06398 0.06543 -1.14815 D49 -1.17522 0.00115 0.00000 -0.11399 -0.11279 -1.28801 D50 2.87195 -0.00026 0.00000 -0.11902 -0.11849 2.75346 D51 0.78527 -0.00038 0.00000 -0.09475 -0.09352 0.69176 D52 3.02607 0.00145 0.00000 -0.09651 -0.09566 2.93041 D53 0.79006 0.00004 0.00000 -0.10154 -0.10136 0.68870 D54 -1.29662 -0.00008 0.00000 -0.07728 -0.07639 -1.37300 D55 0.92841 0.00304 0.00000 -0.13646 -0.13726 0.79114 D56 -1.30760 0.00163 0.00000 -0.14149 -0.14296 -1.45057 D57 2.88891 0.00151 0.00000 -0.11723 -0.11799 2.77091 D58 -0.01853 0.00080 0.00000 0.02095 0.02068 0.00215 D59 2.88442 0.00027 0.00000 0.01948 0.01861 2.90303 D60 -2.84528 -0.00126 0.00000 -0.04529 -0.04336 -2.88864 D61 0.05766 -0.00178 0.00000 -0.04676 -0.04542 0.01224 D62 0.10389 -0.00010 0.00000 -0.00487 -0.00543 0.09846 D63 -3.05030 -0.00024 0.00000 -0.00403 -0.00486 -3.05516 D64 -0.09668 0.00000 0.00000 0.01265 0.01333 -0.08335 D65 3.07448 -0.00012 0.00000 0.00345 0.00440 3.07888 D66 0.08345 0.00353 0.00000 0.15328 0.15295 0.23641 D67 -1.69025 0.00181 0.00000 0.05479 0.05604 -1.63420 D68 1.90296 0.00102 0.00000 0.04852 0.04875 1.95171 D69 1.93622 0.00186 0.00000 0.09708 0.09561 2.03183 D70 0.16252 0.00014 0.00000 -0.00141 -0.00131 0.16122 D71 -2.52745 -0.00065 0.00000 -0.00769 -0.00859 -2.53605 D72 -1.80666 0.00228 0.00000 0.11626 0.11578 -1.69088 D73 2.70282 0.00056 0.00000 0.01778 0.01886 2.72169 D74 0.01285 -0.00023 0.00000 0.01150 0.01158 0.02442 D75 -1.94079 0.00003 0.00000 -0.03295 -0.03055 -1.97133 D76 1.16792 0.00016 0.00000 -0.02271 -0.02061 1.14731 D77 0.05087 0.00010 0.00000 -0.01514 -0.01564 0.03524 D78 -3.12360 0.00023 0.00000 -0.00490 -0.00570 -3.12930 D79 2.63639 0.00132 0.00000 0.01898 0.01883 2.65522 D80 -0.53808 0.00145 0.00000 0.02922 0.02877 -0.50932 D81 1.81516 -0.00085 0.00000 -0.04499 -0.04700 1.76816 D82 -1.31217 -0.00068 0.00000 -0.04590 -0.04760 -1.35977 D83 -0.07177 0.00034 0.00000 -0.00408 -0.00377 -0.07554 D84 3.08409 0.00051 0.00000 -0.00498 -0.00437 3.07972 D85 -2.79695 -0.00015 0.00000 -0.00289 -0.00283 -2.79979 D86 0.35891 0.00002 0.00000 -0.00379 -0.00343 0.35547 Item Value Threshold Converged? Maximum Force 0.030851 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.280755 0.001800 NO RMS Displacement 0.082439 0.001200 NO Predicted change in Energy=-9.393701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400239 1.291978 1.153564 2 6 0 0.033695 0.829293 1.062628 3 6 0 -0.214930 3.575007 1.060443 4 6 0 -1.530589 2.839142 1.296242 5 1 0 -1.980404 0.908417 0.310946 6 1 0 -1.838114 0.806049 2.034789 7 1 0 -2.323503 3.234517 0.657310 8 1 0 -1.826193 3.080178 2.326099 9 1 0 -0.284398 4.648786 0.900970 10 1 0 0.196558 -0.232481 0.898921 11 6 0 0.911070 3.028744 1.603917 12 1 0 1.779524 3.651275 1.803999 13 6 0 1.059315 1.637053 1.617736 14 1 0 2.021480 1.181850 1.835563 15 8 0 -1.643909 1.709130 -1.970217 16 6 0 0.123785 2.943210 -1.082753 17 6 0 0.520465 1.604177 -1.110668 18 1 0 0.762366 3.806785 -1.205148 19 1 0 1.537020 1.240226 -1.119278 20 6 0 -0.571260 0.831620 -1.729592 21 8 0 -0.651431 -0.333969 -2.010364 22 6 0 -1.242730 3.006609 -1.658190 23 8 0 -1.963538 3.952011 -1.839510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509475 0.000000 3 C 2.574072 2.756948 0.000000 4 C 1.559187 2.557548 1.525796 0.000000 5 H 1.092573 2.151251 3.284714 2.213785 0.000000 6 H 1.097460 2.109338 3.354281 2.184832 1.732732 7 H 2.207292 3.392015 2.173598 1.092368 2.376642 8 H 2.180351 3.181513 2.107821 1.098220 2.966676 9 H 3.546415 3.836123 1.087777 2.232496 4.149087 10 H 2.222292 1.086594 3.833063 3.546233 2.527157 11 C 2.925974 2.429067 1.364421 2.468261 3.811585 12 H 4.012511 3.400167 2.129916 3.445900 4.887692 13 C 2.526646 1.418633 2.385360 2.873322 3.387994 14 H 3.490761 2.161715 3.365939 3.956599 4.291188 15 O 3.160917 3.575838 3.835150 3.458254 2.440917 16 C 3.170226 3.013208 2.259908 2.899552 3.241974 17 C 2.985518 2.358093 3.023028 3.394874 2.959630 18 H 4.069968 3.813034 2.478251 3.528586 4.268708 19 H 3.714294 2.681336 3.643036 4.219181 3.811549 20 C 3.035083 2.857004 3.929050 3.755813 2.481005 21 O 3.635225 3.356465 4.990038 4.666390 2.949266 22 C 3.297079 3.711175 2.961488 2.973142 2.970534 23 O 4.043708 4.707729 3.407270 3.355423 3.726689 6 7 8 9 10 6 H 0.000000 7 H 2.833815 0.000000 8 H 2.292742 1.748140 0.000000 9 H 4.297232 2.493487 2.620812 0.000000 10 H 2.551202 4.292919 4.135464 4.904904 0.000000 11 C 3.561466 3.376518 2.831396 2.132561 3.412203 12 H 4.608241 4.280586 3.687809 2.463790 4.290514 13 C 3.042959 3.862353 3.303111 3.374886 2.180872 14 H 3.882960 4.947787 4.318433 4.267339 2.491579 15 O 4.110151 3.113287 4.513461 4.328229 3.922897 16 C 4.258589 3.016936 3.929561 2.647784 3.743974 17 C 4.011708 3.724501 4.415512 3.736861 2.741655 18 H 5.124852 3.649497 4.438277 2.498082 4.589435 19 H 4.639847 4.694369 5.154342 4.360876 2.835283 20 C 3.971919 3.813342 4.804113 4.644664 2.937846 21 O 4.367050 4.758824 5.642816 5.782597 3.032049 22 C 4.339936 2.565455 4.027456 3.188173 4.370592 23 O 4.992294 2.622687 4.258081 3.288653 5.447475 11 12 13 14 15 11 C 0.000000 12 H 1.087102 0.000000 13 C 1.399632 2.147204 0.000000 14 H 2.167415 2.481452 1.086471 0.000000 15 O 4.587345 5.453121 4.492886 5.310091 0.000000 16 C 2.800952 3.402377 3.142277 3.901309 2.331371 17 C 3.090458 3.777714 2.781299 3.333419 2.331171 18 H 2.918613 3.180213 3.572756 4.209700 3.282629 19 H 3.317589 3.797040 2.806585 2.994862 3.326000 20 C 4.258748 5.095381 3.809476 4.422137 1.406592 21 O 5.178057 6.028356 4.469305 4.922734 2.271757 22 C 3.909052 4.640729 4.231641 5.117727 1.393470 23 O 4.579627 5.232219 5.142881 6.087719 2.269309 16 17 18 19 20 16 C 0.000000 17 C 1.396834 0.000000 18 H 1.080985 2.217865 0.000000 19 H 2.213305 1.079777 2.682291 0.000000 20 C 2.315232 1.473694 3.302303 2.232551 0.000000 21 O 3.493039 2.437048 4.448937 2.839268 1.201606 22 C 1.484085 2.318502 2.205887 3.337295 2.277400 23 O 2.438704 3.494826 2.802510 4.486247 3.418678 21 22 23 21 O 0.000000 22 C 3.410737 0.000000 23 O 4.485581 1.202591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833586 -0.521214 1.550130 2 6 0 1.162437 -1.448991 0.405753 3 6 0 1.624940 1.202840 -0.189768 4 6 0 1.229175 0.959482 1.263574 5 1 0 -0.218077 -0.616902 1.830424 6 1 0 1.387183 -0.883980 2.425544 7 1 0 0.445387 1.651470 1.579954 8 1 0 2.114905 1.215439 1.860277 9 1 0 1.670600 2.241377 -0.510102 10 1 0 0.856669 -2.486207 0.512417 11 6 0 2.408440 0.260037 -0.788845 12 1 0 3.022351 0.523346 -1.646500 13 6 0 2.193464 -1.092747 -0.501216 14 1 0 2.639906 -1.870157 -1.115009 15 8 0 -2.023743 0.174171 0.391032 16 6 0 -0.341856 0.645364 -1.153157 17 6 0 -0.496899 -0.742268 -1.113375 18 1 0 -0.055206 1.237054 -2.011215 19 1 0 -0.219937 -1.437507 -1.891741 20 6 0 -1.602462 -1.037984 -0.184905 21 8 0 -2.121701 -2.078821 0.116604 22 6 0 -1.336364 1.223609 -0.215555 23 8 0 -1.565874 2.371813 0.058632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2000815 0.8657654 0.6657966 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8082904375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999089 0.021705 0.010326 0.035258 Ang= 4.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.675742647 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197520 0.000053724 -0.000670661 2 6 0.018034623 0.017936690 0.009847335 3 6 -0.027275930 0.003548530 -0.006108910 4 6 0.000605302 0.001735328 0.000993685 5 1 -0.001093581 0.000515211 0.000162370 6 1 0.000421718 0.000540785 0.001085403 7 1 0.000305227 -0.000217857 -0.000667871 8 1 -0.000481203 -0.000230738 -0.000207162 9 1 -0.000326345 -0.000444276 0.000714731 10 1 0.001292828 0.000115843 0.000269078 11 6 0.023405052 -0.004981129 0.006053755 12 1 0.001351970 0.000214540 0.000015725 13 6 -0.016987864 -0.021552156 -0.006762769 14 1 0.001188050 0.001424397 0.000433476 15 8 0.000554694 -0.001708598 0.000029665 16 6 0.002290559 0.002348942 -0.003968471 17 6 -0.005175563 0.004431101 0.001096896 18 1 0.001355825 -0.000964198 0.000905182 19 1 -0.000761361 -0.002124452 0.000555143 20 6 -0.000254941 -0.000583754 -0.003302031 21 8 0.000307590 -0.000905025 0.000236231 22 6 0.001336730 0.000391616 0.000349184 23 8 0.000104141 0.000455474 -0.001059983 ------------------------------------------------------------------- Cartesian Forces: Max 0.027275930 RMS 0.006664770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021850815 RMS 0.002793896 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02507 -0.00586 0.00054 0.00546 0.00934 Eigenvalues --- 0.01161 0.01269 0.01535 0.01887 0.02212 Eigenvalues --- 0.02411 0.02631 0.02704 0.03100 0.03198 Eigenvalues --- 0.03487 0.03670 0.03885 0.04166 0.04241 Eigenvalues --- 0.04423 0.04596 0.04653 0.04865 0.05304 Eigenvalues --- 0.05728 0.06636 0.06933 0.07049 0.07193 Eigenvalues --- 0.07910 0.08684 0.10211 0.10584 0.11509 Eigenvalues --- 0.12897 0.14385 0.16885 0.18314 0.20008 Eigenvalues --- 0.20495 0.21363 0.23698 0.24628 0.25295 Eigenvalues --- 0.25856 0.27329 0.27866 0.28351 0.28697 Eigenvalues --- 0.28940 0.29071 0.29326 0.29434 0.29519 Eigenvalues --- 0.29607 0.29881 0.30645 0.34313 0.36986 Eigenvalues --- 0.41579 0.75046 0.75910 Eigenvectors required to have negative eigenvalues: R7 R11 D85 D73 D86 1 -0.59339 -0.42437 0.18791 -0.18493 0.17025 D80 D79 D71 D44 D39 1 -0.16919 -0.15775 0.15483 0.13501 -0.11752 RFO step: Lambda0=7.815967936D-05 Lambda=-6.17876762D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.09574955 RMS(Int)= 0.00310258 Iteration 2 RMS(Cart)= 0.00399692 RMS(Int)= 0.00093172 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00093172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85249 0.00349 0.00000 0.01388 0.01410 2.86659 R2 2.94644 -0.00121 0.00000 0.00080 0.00207 2.94851 R3 2.06466 0.00028 0.00000 0.00156 0.00156 2.06622 R4 2.07390 0.00046 0.00000 0.00012 0.00012 2.07402 R5 2.05337 0.00004 0.00000 0.00092 0.00092 2.05429 R6 2.68083 -0.02053 0.00000 -0.05306 -0.05321 2.62762 R7 4.45615 0.00207 0.00000 -0.11275 -0.11269 4.34346 R8 2.88334 -0.00383 0.00000 -0.02112 -0.02047 2.86287 R9 2.05560 -0.00053 0.00000 -0.00222 -0.00222 2.05338 R10 2.57838 0.02185 0.00000 0.07827 0.07749 2.65587 R11 4.27061 0.00199 0.00000 0.19073 0.19038 4.46098 R12 2.06428 0.00009 0.00000 0.00187 0.00187 2.06614 R13 2.07533 -0.00011 0.00000 0.00014 0.00014 2.07548 R14 2.05432 0.00120 0.00000 -0.00019 -0.00019 2.05414 R15 2.64492 0.00196 0.00000 0.02890 0.02794 2.67286 R16 2.05313 0.00054 0.00000 0.00278 0.00278 2.05591 R17 2.65807 -0.00137 0.00000 -0.01032 -0.00985 2.64823 R18 2.63328 0.00108 0.00000 0.02241 0.02234 2.65561 R19 2.63963 -0.00049 0.00000 -0.00976 -0.00997 2.62967 R20 2.04277 -0.00007 0.00000 -0.00134 -0.00134 2.04143 R21 2.80451 -0.00045 0.00000 -0.00349 -0.00401 2.80051 R22 2.04048 -0.00001 0.00000 0.00236 0.00236 2.04284 R23 2.78488 0.00148 0.00000 -0.00114 -0.00077 2.78411 R24 2.27071 0.00079 0.00000 0.00082 0.00082 2.27152 R25 2.27257 0.00046 0.00000 -0.00064 -0.00064 2.27193 A1 1.97044 0.00218 0.00000 0.00372 0.00311 1.97355 A2 1.92876 0.00066 0.00000 0.01647 0.01653 1.94528 A3 1.86677 -0.00132 0.00000 -0.00809 -0.00771 1.85906 A4 1.95469 -0.00190 0.00000 -0.01930 -0.01911 1.93558 A5 1.90978 -0.00031 0.00000 0.00006 0.00023 1.91001 A6 1.82550 0.00057 0.00000 0.00768 0.00756 1.83306 A7 2.03866 -0.00022 0.00000 -0.01170 -0.01091 2.02775 A8 2.08137 0.00370 0.00000 0.02408 0.02411 2.10548 A9 1.72227 -0.00094 0.00000 0.03125 0.02959 1.75186 A10 2.10247 -0.00371 0.00000 -0.01652 -0.01726 2.08521 A11 1.72269 -0.00043 0.00000 -0.01422 -0.01291 1.70977 A12 1.59509 0.00196 0.00000 -0.00469 -0.00531 1.58978 A13 2.03048 -0.00012 0.00000 0.01389 0.01426 2.04475 A14 2.04537 -0.00055 0.00000 0.01799 0.01789 2.06326 A15 1.71224 0.00381 0.00000 -0.01886 -0.02016 1.69208 A16 2.10169 0.00079 0.00000 -0.01565 -0.01642 2.08528 A17 1.71783 -0.00055 0.00000 0.01008 0.01133 1.72916 A18 1.71341 -0.00335 0.00000 -0.02481 -0.02492 1.68848 A19 1.97396 -0.00298 0.00000 -0.01292 -0.01332 1.96064 A20 1.94584 0.00158 0.00000 0.00173 0.00133 1.94716 A21 1.90297 -0.00016 0.00000 0.00085 0.00136 1.90433 A22 1.94008 0.00039 0.00000 -0.00981 -0.00956 1.93052 A23 1.84540 0.00169 0.00000 0.01967 0.01962 1.86502 A24 1.84801 -0.00036 0.00000 0.00279 0.00278 1.85079 A25 2.09823 0.00290 0.00000 0.04509 0.04511 2.14334 A26 2.08224 -0.00468 0.00000 -0.02275 -0.02296 2.05928 A27 2.07484 0.00182 0.00000 -0.02189 -0.02192 2.05292 A28 2.07799 0.00231 0.00000 -0.00297 -0.00278 2.07521 A29 2.07161 0.00058 0.00000 0.00856 0.00846 2.08006 A30 2.10875 -0.00286 0.00000 -0.01076 -0.01133 2.09742 A31 1.89972 -0.00022 0.00000 0.00417 0.00422 1.90394 A32 1.90659 -0.00112 0.00000 -0.06515 -0.06627 1.84032 A33 1.54337 0.00122 0.00000 -0.02706 -0.02631 1.51706 A34 1.79032 0.00026 0.00000 0.08860 0.08852 1.87884 A35 2.20905 -0.00021 0.00000 0.01341 0.01236 2.22142 A36 1.86993 -0.00008 0.00000 -0.01715 -0.01606 1.85386 A37 2.05546 0.00008 0.00000 0.01372 0.01349 2.06895 A38 1.81107 0.00084 0.00000 0.03560 0.03245 1.84352 A39 1.66185 -0.00334 0.00000 0.00195 0.00194 1.66379 A40 1.63272 0.00342 0.00000 -0.01261 -0.01073 1.62199 A41 2.20264 0.00168 0.00000 0.00187 0.00320 2.20584 A42 1.87607 -0.00007 0.00000 0.02679 0.02536 1.90143 A43 2.11459 -0.00183 0.00000 -0.04168 -0.04182 2.07277 A44 1.88571 0.00006 0.00000 -0.01729 -0.01707 1.86863 A45 2.11099 0.00054 0.00000 0.01702 0.01682 2.12781 A46 2.28641 -0.00060 0.00000 0.00006 -0.00008 2.28633 A47 1.88824 0.00028 0.00000 0.00328 0.00215 1.89038 A48 2.12429 -0.00018 0.00000 -0.00685 -0.00646 2.11783 A49 2.27043 -0.00009 0.00000 0.00414 0.00453 2.27496 D1 -3.07662 0.00058 0.00000 -0.02846 -0.02852 -3.10515 D2 0.43012 0.00204 0.00000 -0.01281 -0.01294 0.41718 D3 -1.25458 -0.00051 0.00000 -0.03074 -0.03025 -1.28483 D4 -0.87218 0.00025 0.00000 -0.03815 -0.03840 -0.91058 D5 2.63456 0.00171 0.00000 -0.02250 -0.02281 2.61175 D6 0.94986 -0.00083 0.00000 -0.04043 -0.04013 0.90974 D7 1.10502 0.00054 0.00000 -0.02536 -0.02551 1.07950 D8 -1.67142 0.00200 0.00000 -0.00971 -0.00993 -1.68135 D9 2.92706 -0.00055 0.00000 -0.02764 -0.02724 2.89982 D10 0.18258 0.00101 0.00000 0.03042 0.03009 0.21267 D11 2.38399 0.00044 0.00000 0.00828 0.00792 2.39190 D12 -1.86507 0.00082 0.00000 0.01322 0.01293 -1.85214 D13 -2.00793 -0.00008 0.00000 0.02084 0.02083 -1.98710 D14 0.19348 -0.00065 0.00000 -0.00130 -0.00134 0.19214 D15 2.22761 -0.00027 0.00000 0.00364 0.00367 2.23128 D16 2.25935 0.00053 0.00000 0.02264 0.02251 2.28186 D17 -1.82243 -0.00004 0.00000 0.00050 0.00034 -1.82209 D18 0.21170 0.00034 0.00000 0.00544 0.00535 0.21705 D19 -0.56974 -0.00028 0.00000 -0.01441 -0.01524 -0.58497 D20 2.80741 -0.00002 0.00000 0.01118 0.01141 2.81882 D21 2.95060 0.00042 0.00000 0.00037 -0.00089 2.94972 D22 0.04457 0.00068 0.00000 0.02596 0.02576 0.07033 D23 1.18877 0.00025 0.00000 0.02210 0.01945 1.20821 D24 -1.71727 0.00050 0.00000 0.04769 0.04609 -1.67117 D25 0.89483 0.00059 0.00000 -0.10999 -0.11196 0.78287 D26 -3.13214 0.00136 0.00000 -0.09589 -0.09670 3.05435 D27 -1.00722 -0.00042 0.00000 -0.13967 -0.14027 -1.14749 D28 2.97185 0.00001 0.00000 -0.11778 -0.11921 2.85264 D29 -1.05512 0.00078 0.00000 -0.10367 -0.10396 -1.15907 D30 1.06980 -0.00101 0.00000 -0.14746 -0.14753 0.92227 D31 -1.19748 -0.00344 0.00000 -0.13724 -0.13918 -1.33666 D32 1.05873 -0.00267 0.00000 -0.12313 -0.12392 0.93482 D33 -3.09953 -0.00446 0.00000 -0.16691 -0.16749 3.01616 D34 2.88514 0.00127 0.00000 -0.03216 -0.03261 2.85252 D35 0.68066 0.00119 0.00000 -0.01625 -0.01650 0.66416 D36 -1.31690 0.00049 0.00000 -0.02566 -0.02590 -1.34279 D37 -0.73107 0.00175 0.00000 -0.00272 -0.00245 -0.73352 D38 -2.93554 0.00167 0.00000 0.01318 0.01366 -2.92188 D39 1.35009 0.00097 0.00000 0.00377 0.00426 1.35435 D40 1.07648 -0.00013 0.00000 -0.03716 -0.03823 1.03826 D41 -1.12799 -0.00021 0.00000 -0.02126 -0.02211 -1.15011 D42 -3.12555 -0.00091 0.00000 -0.03066 -0.03151 3.12612 D43 -2.73712 0.00047 0.00000 -0.03339 -0.03411 -2.77123 D44 0.65870 0.00004 0.00000 -0.03209 -0.03169 0.62701 D45 -0.09041 0.00068 0.00000 0.00620 0.00577 -0.08464 D46 -2.97777 0.00025 0.00000 0.00749 0.00820 -2.96958 D47 1.73921 -0.00191 0.00000 -0.00249 -0.00114 1.73807 D48 -1.14815 -0.00234 0.00000 -0.00119 0.00128 -1.14687 D49 -1.28801 0.00105 0.00000 -0.09864 -0.09582 -1.38383 D50 2.75346 0.00102 0.00000 -0.08597 -0.08655 2.66691 D51 0.69176 0.00063 0.00000 -0.10144 -0.10202 0.58973 D52 2.93041 0.00038 0.00000 -0.11088 -0.10830 2.82211 D53 0.68870 0.00035 0.00000 -0.09822 -0.09903 0.58967 D54 -1.37300 -0.00004 0.00000 -0.11369 -0.11451 -1.48751 D55 0.79114 0.00059 0.00000 -0.09057 -0.08747 0.70368 D56 -1.45057 0.00057 0.00000 -0.07790 -0.07820 -1.52876 D57 2.77091 0.00018 0.00000 -0.09337 -0.09367 2.67724 D58 0.00215 0.00067 0.00000 0.04593 0.04544 0.04758 D59 2.90303 0.00091 0.00000 0.02248 0.02128 2.92430 D60 -2.88864 0.00007 0.00000 0.03738 0.03783 -2.85081 D61 0.01224 0.00031 0.00000 0.01393 0.01367 0.02591 D62 0.09846 0.00024 0.00000 0.00340 0.00250 0.10097 D63 -3.05516 0.00022 0.00000 -0.01186 -0.01326 -3.06841 D64 -0.08335 0.00000 0.00000 0.02441 0.02515 -0.05820 D65 3.07888 -0.00048 0.00000 -0.00164 -0.00036 3.07852 D66 0.23641 -0.00382 0.00000 0.10499 0.10310 0.33950 D67 -1.63420 -0.00089 0.00000 0.07153 0.07098 -1.56323 D68 1.95171 0.00018 0.00000 0.11173 0.11135 2.06307 D69 2.03183 -0.00322 0.00000 0.02069 0.01918 2.05101 D70 0.16122 -0.00029 0.00000 -0.01277 -0.01294 0.14828 D71 -2.53605 0.00079 0.00000 0.02743 0.02743 -2.50861 D72 -1.69088 -0.00356 0.00000 0.04097 0.03940 -1.65148 D73 2.72169 -0.00064 0.00000 0.00751 0.00728 2.72897 D74 0.02442 0.00044 0.00000 0.04771 0.04766 0.07208 D75 -1.97133 0.00086 0.00000 -0.00606 -0.00378 -1.97511 D76 1.14731 0.00139 0.00000 0.02273 0.02463 1.17195 D77 0.03524 -0.00031 0.00000 -0.04615 -0.04592 -0.01068 D78 -3.12930 0.00022 0.00000 -0.01736 -0.01751 3.13638 D79 2.65522 -0.00073 0.00000 -0.02684 -0.02705 2.62817 D80 -0.50932 -0.00020 0.00000 0.00195 0.00135 -0.50796 D81 1.76816 0.00158 0.00000 0.00365 0.00128 1.76944 D82 -1.35977 0.00159 0.00000 0.02086 0.01887 -1.34090 D83 -0.07554 -0.00048 0.00000 -0.03381 -0.03339 -0.10892 D84 3.07972 -0.00046 0.00000 -0.01660 -0.01580 3.06392 D85 -2.79979 -0.00051 0.00000 -0.00814 -0.00857 -2.80836 D86 0.35547 -0.00049 0.00000 0.00907 0.00902 0.36449 Item Value Threshold Converged? Maximum Force 0.021851 0.000450 NO RMS Force 0.002794 0.000300 NO Maximum Displacement 0.423875 0.001800 NO RMS Displacement 0.095817 0.001200 NO Predicted change in Energy=-3.958493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437095 1.366567 1.142246 2 6 0 -0.010225 0.867150 1.016859 3 6 0 -0.204266 3.604069 1.143269 4 6 0 -1.527520 2.905811 1.381075 5 1 0 -2.042030 1.069206 0.281347 6 1 0 -1.878775 0.837870 1.996623 7 1 0 -2.316809 3.360612 0.776420 8 1 0 -1.802091 3.091700 2.428122 9 1 0 -0.228897 4.682656 1.013843 10 1 0 0.110455 -0.194041 0.814224 11 6 0 0.965955 2.991720 1.623721 12 1 0 1.886581 3.540845 1.803948 13 6 0 1.042098 1.580009 1.580665 14 1 0 1.992651 1.078279 1.748988 15 8 0 -1.579826 1.566248 -2.038253 16 6 0 0.054755 2.964046 -1.114153 17 6 0 0.521056 1.653478 -1.076548 18 1 0 0.639749 3.863276 -1.241305 19 1 0 1.555530 1.341645 -1.041360 20 6 0 -0.461404 0.777101 -1.737841 21 8 0 -0.427126 -0.398081 -1.988179 22 6 0 -1.295376 2.905712 -1.722396 23 8 0 -2.083349 3.783730 -1.953909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516937 0.000000 3 C 2.554660 2.746700 0.000000 4 C 1.560285 2.567290 1.514965 0.000000 5 H 1.093397 2.170262 3.247434 2.201645 0.000000 6 H 1.097525 2.110041 3.344256 2.186014 1.738488 7 H 2.209963 3.405215 2.157936 1.093356 2.360327 8 H 2.182380 3.186074 2.113389 1.098295 2.959171 9 H 3.531668 3.821769 1.086604 2.231246 4.108653 10 H 2.222163 1.087084 3.825306 3.551530 2.552047 11 C 2.940678 2.415576 1.405426 2.506726 3.813923 12 H 4.026432 3.371354 2.193658 3.498311 4.884804 13 C 2.526690 1.390478 2.416932 2.898366 3.385409 14 H 3.494911 2.142919 3.401905 3.983320 4.293333 15 O 3.189955 3.505153 4.020817 3.672733 2.416863 16 C 3.141478 2.990386 2.360651 2.955189 3.151880 17 C 2.973166 2.298461 3.042777 3.435828 2.958828 18 H 4.028418 3.807695 2.542783 3.534215 4.161399 19 H 3.704667 2.629258 3.603893 4.221374 3.842683 20 C 3.097474 2.792856 4.044585 3.923729 2.580858 21 O 3.732771 3.287076 5.086536 4.845456 3.148269 22 C 3.255030 3.648406 3.144879 3.112141 2.818729 23 O 3.980766 4.650779 3.627086 3.493108 3.516635 6 7 8 9 10 6 H 0.000000 7 H 2.836370 0.000000 8 H 2.296045 1.750819 0.000000 9 H 4.297712 2.482649 2.646935 0.000000 10 H 2.533760 4.304485 4.130205 4.892564 0.000000 11 C 3.587564 3.410357 2.884291 2.158446 3.396504 12 H 4.639084 4.330910 3.767974 2.530464 4.252476 13 C 3.042250 3.885822 3.330586 3.400462 2.145377 14 H 3.886780 4.972562 4.349156 4.297354 2.456673 15 O 4.110976 3.418371 4.724924 4.566432 3.753970 16 C 4.235101 3.058732 4.001484 2.749990 3.700710 17 C 3.983564 3.794901 4.443895 3.756074 2.675245 18 H 5.097080 3.614571 4.474663 2.551789 4.578993 19 H 4.612762 4.730280 5.135524 4.309338 2.808872 20 C 3.994853 4.054450 4.950763 4.783220 2.789835 21 O 4.417409 5.034052 5.794205 5.904687 2.860785 22 C 4.295046 2.737579 4.185469 3.432479 4.244911 23 O 4.932205 2.772766 4.445246 3.613117 5.319587 11 12 13 14 15 11 C 0.000000 12 H 1.087002 0.000000 13 C 1.414419 2.146599 0.000000 14 H 2.175099 2.465463 1.087942 0.000000 15 O 4.682203 5.538729 4.468920 5.229140 0.000000 16 C 2.885654 3.493365 3.186291 3.938164 2.340866 17 C 3.046355 3.704602 2.708813 3.237299 2.312183 18 H 3.012374 3.306376 3.652220 4.304464 3.292109 19 H 3.189514 3.611351 2.682433 2.836631 3.297681 20 C 4.271064 5.069082 3.730639 4.274468 1.401381 21 O 5.145605 5.937054 4.336832 4.690563 2.278117 22 C 4.039494 4.792009 4.258108 5.118705 1.405290 23 O 4.767072 5.471822 5.207497 6.135528 2.275495 16 17 18 19 20 16 C 0.000000 17 C 1.391560 0.000000 18 H 1.080278 2.219108 0.000000 19 H 2.211291 1.081025 2.690215 0.000000 20 C 2.331981 1.473286 3.314146 2.207220 0.000000 21 O 3.507140 2.437009 4.455918 2.802506 1.202039 22 C 1.481964 2.298833 2.212033 3.322315 2.286205 23 O 2.438967 3.477163 2.815919 4.476379 3.423041 21 22 23 21 O 0.000000 22 C 3.426302 0.000000 23 O 4.497977 1.202255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845176 -0.320487 1.577425 2 6 0 1.071537 -1.377754 0.513449 3 6 0 1.770446 1.153156 -0.293013 4 6 0 1.398071 1.081592 1.173730 5 1 0 -0.209023 -0.257321 1.860608 6 1 0 1.361830 -0.670694 2.480190 7 1 0 0.696903 1.879709 1.432187 8 1 0 2.313686 1.285175 1.745093 9 1 0 1.898194 2.142173 -0.724560 10 1 0 0.674301 -2.366694 0.727811 11 6 0 2.443137 0.058178 -0.861985 12 1 0 3.034121 0.137620 -1.770831 13 6 0 2.095243 -1.238631 -0.417195 14 1 0 2.437124 -2.114494 -0.964552 15 8 0 -2.070122 0.170821 0.379314 16 6 0 -0.367160 0.643884 -1.155543 17 6 0 -0.491702 -0.737696 -1.045248 18 1 0 -0.083469 1.207329 -2.032499 19 1 0 -0.200118 -1.469029 -1.786021 20 6 0 -1.620883 -1.046227 -0.150636 21 8 0 -2.116544 -2.096262 0.160239 22 6 0 -1.373086 1.224929 -0.235371 23 8 0 -1.631862 2.373011 0.010309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1980506 0.8460538 0.6514890 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.7131902662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 0.030673 -0.005239 0.009413 Ang= 3.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.675538628 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.000968839 0.001800270 0.000054713 2 6 0.000712343 0.000466635 0.003563810 3 6 0.013371879 -0.006207635 0.009786733 4 6 0.001560483 -0.001139712 -0.001022470 5 1 0.000996218 -0.001253962 0.000096316 6 1 0.000136611 0.000539769 0.000419945 7 1 -0.000000844 -0.000892772 -0.000906140 8 1 0.000178407 0.000609563 0.000060335 9 1 -0.000342975 0.000372242 0.000379628 10 1 0.000023892 -0.000252586 0.000150202 11 6 -0.011599040 -0.002516378 -0.006603844 12 1 -0.002041260 0.003986531 -0.000935057 13 6 -0.003712435 0.003876989 0.000208078 14 1 0.000330213 0.001292261 0.000455434 15 8 -0.001947058 -0.000591737 -0.000505837 16 6 -0.000026127 -0.002978050 -0.003587035 17 6 0.005094561 -0.001036312 -0.003334409 18 1 0.000831979 -0.000400420 0.002431630 19 1 -0.000471028 -0.000060896 0.001221265 20 6 -0.004751088 0.003968527 -0.000861910 21 8 0.000032671 0.000533888 -0.000625395 22 6 0.000928394 0.000326342 -0.000395709 23 8 -0.000274633 -0.000442556 -0.000050285 ------------------------------------------------------------------- Cartesian Forces: Max 0.013371879 RMS 0.003165126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015897744 RMS 0.001738311 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02552 -0.00214 0.00041 0.00576 0.00930 Eigenvalues --- 0.01163 0.01269 0.01572 0.01910 0.02215 Eigenvalues --- 0.02425 0.02648 0.02711 0.03106 0.03191 Eigenvalues --- 0.03519 0.03742 0.03940 0.04176 0.04233 Eigenvalues --- 0.04426 0.04606 0.04664 0.04901 0.05458 Eigenvalues --- 0.05692 0.06645 0.07018 0.07041 0.07224 Eigenvalues --- 0.07940 0.08636 0.10209 0.10591 0.11614 Eigenvalues --- 0.12831 0.14338 0.16825 0.18322 0.20007 Eigenvalues --- 0.20505 0.21775 0.23684 0.24652 0.25293 Eigenvalues --- 0.25817 0.27329 0.28026 0.28576 0.28815 Eigenvalues --- 0.28965 0.29075 0.29334 0.29437 0.29515 Eigenvalues --- 0.29610 0.29885 0.31374 0.34805 0.36950 Eigenvalues --- 0.41490 0.75047 0.75913 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D85 D80 1 -0.53140 -0.49730 -0.18728 0.18238 -0.16197 D86 D44 D71 D79 D67 1 0.15910 0.14649 0.14443 -0.14132 -0.12137 RFO step: Lambda0=7.988835873D-04 Lambda=-4.68831751D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13046758 RMS(Int)= 0.00565371 Iteration 2 RMS(Cart)= 0.00724394 RMS(Int)= 0.00205702 Iteration 3 RMS(Cart)= 0.00001686 RMS(Int)= 0.00205699 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00205699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86659 -0.00294 0.00000 -0.00549 -0.00548 2.86111 R2 2.94851 -0.00286 0.00000 -0.00312 -0.00093 2.94758 R3 2.06622 -0.00028 0.00000 -0.00028 -0.00028 2.06594 R4 2.07402 0.00001 0.00000 0.00091 0.00091 2.07494 R5 2.05429 0.00023 0.00000 0.00004 0.00004 2.05433 R6 2.62762 -0.00145 0.00000 -0.00381 -0.00348 2.62414 R7 4.34346 0.00337 0.00000 0.12847 0.12781 4.47127 R8 2.86287 -0.00195 0.00000 0.00357 0.00521 2.86808 R9 2.05338 0.00032 0.00000 0.00054 0.00054 2.05392 R10 2.65587 -0.01590 0.00000 -0.00281 -0.00369 2.65218 R11 4.46098 0.00179 0.00000 -0.17295 -0.17334 4.28764 R12 2.06614 0.00013 0.00000 -0.00033 -0.00033 2.06581 R13 2.07548 0.00012 0.00000 -0.00080 -0.00080 2.07467 R14 2.05414 0.00012 0.00000 0.00002 0.00002 2.05416 R15 2.67286 -0.00327 0.00000 -0.00466 -0.00522 2.66764 R16 2.05591 -0.00024 0.00000 -0.00056 -0.00056 2.05535 R17 2.64823 -0.00040 0.00000 0.00581 0.00647 2.65470 R18 2.65561 -0.00090 0.00000 -0.01528 -0.01542 2.64019 R19 2.62967 -0.00216 0.00000 0.01380 0.01213 2.64180 R20 2.04143 -0.00016 0.00000 0.00057 0.00057 2.04200 R21 2.80051 0.00075 0.00000 0.00846 0.00772 2.80823 R22 2.04284 -0.00039 0.00000 -0.00133 -0.00133 2.04151 R23 2.78411 0.00280 0.00000 -0.00548 -0.00494 2.77917 R24 2.27152 -0.00040 0.00000 0.00029 0.00029 2.27181 R25 2.27193 -0.00013 0.00000 0.00006 0.00006 2.27199 A1 1.97355 -0.00047 0.00000 -0.00070 -0.00235 1.97120 A2 1.94528 -0.00118 0.00000 -0.00801 -0.00761 1.93768 A3 1.85906 0.00066 0.00000 0.00353 0.00421 1.86327 A4 1.93558 0.00158 0.00000 0.00984 0.00967 1.94525 A5 1.91001 -0.00061 0.00000 -0.00418 -0.00297 1.90704 A6 1.83306 0.00001 0.00000 -0.00082 -0.00108 1.83199 A7 2.02775 -0.00042 0.00000 0.00855 0.00976 2.03751 A8 2.10548 -0.00150 0.00000 -0.00330 -0.00312 2.10236 A9 1.75186 0.00041 0.00000 -0.03714 -0.04048 1.71138 A10 2.08521 0.00191 0.00000 -0.00085 -0.00196 2.08326 A11 1.70977 -0.00015 0.00000 0.01022 0.01334 1.72311 A12 1.58978 -0.00012 0.00000 0.01485 0.01408 1.60386 A13 2.04475 -0.00012 0.00000 -0.01563 -0.01514 2.02961 A14 2.06326 0.00052 0.00000 -0.00564 -0.00562 2.05764 A15 1.69208 0.00002 0.00000 0.05341 0.05072 1.74280 A16 2.08528 -0.00040 0.00000 0.00717 0.00650 2.09178 A17 1.72916 -0.00049 0.00000 -0.01813 -0.01498 1.71418 A18 1.68848 0.00049 0.00000 -0.00289 -0.00396 1.68453 A19 1.96064 -0.00014 0.00000 0.01242 0.01178 1.97242 A20 1.94716 -0.00015 0.00000 0.00329 0.00239 1.94956 A21 1.90433 -0.00003 0.00000 -0.00448 -0.00321 1.90111 A22 1.93052 0.00060 0.00000 0.00227 0.00264 1.93316 A23 1.86502 -0.00051 0.00000 -0.01197 -0.01200 1.85303 A24 1.85079 0.00022 0.00000 -0.00334 -0.00344 1.84735 A25 2.14334 -0.00608 0.00000 -0.00550 -0.00519 2.13816 A26 2.05928 0.00327 0.00000 0.00223 0.00137 2.06065 A27 2.05292 0.00293 0.00000 -0.00097 -0.00099 2.05193 A28 2.07521 -0.00117 0.00000 0.00649 0.00687 2.08208 A29 2.08006 0.00181 0.00000 -0.00786 -0.00806 2.07200 A30 2.09742 -0.00063 0.00000 0.00693 0.00617 2.10359 A31 1.90394 -0.00188 0.00000 -0.00212 -0.00220 1.90174 A32 1.84032 -0.00017 0.00000 0.05552 0.04760 1.88791 A33 1.51706 -0.00070 0.00000 0.05070 0.05510 1.57216 A34 1.87884 0.00019 0.00000 -0.09543 -0.09291 1.78593 A35 2.22142 -0.00049 0.00000 -0.01440 -0.01562 2.20580 A36 1.85386 0.00097 0.00000 -0.00006 0.00141 1.85527 A37 2.06895 -0.00013 0.00000 0.00119 0.00118 2.07013 A38 1.84352 -0.00115 0.00000 0.00414 -0.00525 1.83827 A39 1.66379 -0.00053 0.00000 -0.06125 -0.05906 1.60473 A40 1.62199 0.00222 0.00000 0.04947 0.05543 1.67741 A41 2.20584 0.00003 0.00000 0.00612 0.00825 2.21409 A42 1.90143 -0.00208 0.00000 -0.00703 -0.00877 1.89265 A43 2.07277 0.00202 0.00000 0.01000 0.01008 2.08284 A44 1.86863 0.00190 0.00000 0.00811 0.00816 1.87679 A45 2.12781 -0.00124 0.00000 -0.00908 -0.00920 2.11861 A46 2.28633 -0.00066 0.00000 0.00139 0.00134 2.28766 A47 1.89038 0.00108 0.00000 0.00272 0.00086 1.89125 A48 2.11783 -0.00109 0.00000 0.00376 0.00461 2.12244 A49 2.27496 0.00001 0.00000 -0.00641 -0.00552 2.26944 D1 -3.10515 -0.00034 0.00000 0.05019 0.05117 -3.05398 D2 0.41718 -0.00071 0.00000 0.03787 0.03802 0.45520 D3 -1.28483 -0.00042 0.00000 0.04413 0.04699 -1.23784 D4 -0.91058 0.00046 0.00000 0.05640 0.05616 -0.85442 D5 2.61175 0.00009 0.00000 0.04408 0.04301 2.65477 D6 0.90974 0.00037 0.00000 0.05034 0.05199 0.96172 D7 1.07950 0.00026 0.00000 0.05342 0.05344 1.13294 D8 -1.68135 -0.00011 0.00000 0.04110 0.04029 -1.64106 D9 2.89982 0.00017 0.00000 0.04736 0.04926 2.94908 D10 0.21267 -0.00087 0.00000 -0.05875 -0.05915 0.15352 D11 2.39190 -0.00030 0.00000 -0.04364 -0.04452 2.34738 D12 -1.85214 -0.00013 0.00000 -0.04857 -0.04932 -1.90146 D13 -1.98710 -0.00019 0.00000 -0.05540 -0.05488 -2.04198 D14 0.19214 0.00039 0.00000 -0.04029 -0.04026 0.15188 D15 2.23128 0.00055 0.00000 -0.04522 -0.04505 2.18622 D16 2.28186 -0.00075 0.00000 -0.05757 -0.05735 2.22451 D17 -1.82209 -0.00017 0.00000 -0.04247 -0.04273 -1.86482 D18 0.21705 -0.00001 0.00000 -0.04739 -0.04752 0.16952 D19 -0.58497 0.00025 0.00000 0.01593 0.01542 -0.56955 D20 2.81882 0.00033 0.00000 -0.00857 -0.00739 2.81144 D21 2.94972 0.00039 0.00000 0.00123 -0.00057 2.94915 D22 0.07033 0.00047 0.00000 -0.02327 -0.02337 0.04696 D23 1.20821 0.00042 0.00000 -0.01903 -0.02387 1.18435 D24 -1.67117 0.00050 0.00000 -0.04353 -0.04667 -1.71785 D25 0.78287 0.00090 0.00000 0.19079 0.18785 0.97072 D26 3.05435 0.00028 0.00000 0.17176 0.17080 -3.05804 D27 -1.14749 0.00257 0.00000 0.18177 0.18002 -0.96748 D28 2.85264 0.00052 0.00000 0.19305 0.19123 3.04386 D29 -1.15907 -0.00010 0.00000 0.17402 0.17417 -0.98490 D30 0.92227 0.00218 0.00000 0.18404 0.18339 1.10566 D31 -1.33666 0.00241 0.00000 0.19579 0.19337 -1.14329 D32 0.93482 0.00180 0.00000 0.17677 0.17631 1.11113 D33 3.01616 0.00408 0.00000 0.18678 0.18553 -3.08149 D34 2.85252 0.00069 0.00000 0.06897 0.06763 2.92015 D35 0.66416 0.00053 0.00000 0.05353 0.05334 0.71750 D36 -1.34279 0.00024 0.00000 0.06298 0.06270 -1.28009 D37 -0.73352 0.00058 0.00000 0.03807 0.03774 -0.69578 D38 -2.92188 0.00042 0.00000 0.02262 0.02346 -2.89842 D39 1.35435 0.00013 0.00000 0.03207 0.03282 1.38717 D40 1.03826 0.00127 0.00000 0.06397 0.06092 1.09918 D41 -1.15011 0.00111 0.00000 0.04853 0.04663 -1.10347 D42 3.12612 0.00083 0.00000 0.05798 0.05600 -3.10106 D43 -2.77123 0.00066 0.00000 -0.00332 -0.00454 -2.77578 D44 0.62701 -0.00037 0.00000 0.01606 0.01651 0.64353 D45 -0.08464 0.00063 0.00000 -0.04098 -0.04128 -0.12591 D46 -2.96958 -0.00041 0.00000 -0.02159 -0.02022 -2.98979 D47 1.73807 0.00024 0.00000 -0.06222 -0.05970 1.67837 D48 -1.14687 -0.00079 0.00000 -0.04283 -0.03864 -1.18551 D49 -1.38383 -0.00041 0.00000 0.17457 0.17786 -1.20598 D50 2.66691 0.00034 0.00000 0.16587 0.16469 2.83160 D51 0.58973 0.00069 0.00000 0.15865 0.15848 0.74821 D52 2.82211 -0.00018 0.00000 0.18157 0.18450 3.00661 D53 0.58967 0.00057 0.00000 0.17287 0.17133 0.76100 D54 -1.48751 0.00092 0.00000 0.16565 0.16512 -1.32239 D55 0.70368 0.00023 0.00000 0.17914 0.18217 0.88585 D56 -1.52876 0.00098 0.00000 0.17044 0.16900 -1.35976 D57 2.67724 0.00133 0.00000 0.16321 0.16280 2.84004 D58 0.04758 0.00023 0.00000 -0.04626 -0.04658 0.00101 D59 2.92430 0.00052 0.00000 -0.02378 -0.02553 2.89877 D60 -2.85081 0.00060 0.00000 -0.02718 -0.02592 -2.87672 D61 0.02591 0.00089 0.00000 -0.00470 -0.00487 0.02104 D62 0.10097 0.00012 0.00000 0.01461 0.01256 0.11353 D63 -3.06841 0.00009 0.00000 0.02866 0.02571 -3.04271 D64 -0.05820 0.00003 0.00000 -0.04941 -0.04760 -0.10580 D65 3.07852 -0.00001 0.00000 -0.03479 -0.03208 3.04644 D66 0.33950 -0.00066 0.00000 -0.19514 -0.19838 0.14112 D67 -1.56323 0.00106 0.00000 -0.11893 -0.11852 -1.68174 D68 2.06307 0.00065 0.00000 -0.14100 -0.14194 1.92113 D69 2.05101 -0.00190 0.00000 -0.08918 -0.09302 1.95798 D70 0.14828 -0.00019 0.00000 -0.01297 -0.01316 0.13512 D71 -2.50861 -0.00059 0.00000 -0.03504 -0.03658 -2.54519 D72 -1.65148 -0.00121 0.00000 -0.11204 -0.11455 -1.76604 D73 2.72897 0.00051 0.00000 -0.03582 -0.03469 2.69429 D74 0.07208 0.00010 0.00000 -0.05790 -0.05811 0.01397 D75 -1.97511 -0.00049 0.00000 0.04618 0.05214 -1.92298 D76 1.17195 -0.00045 0.00000 0.02975 0.03483 1.20678 D77 -0.01068 -0.00015 0.00000 0.06681 0.06614 0.05546 D78 3.13638 -0.00011 0.00000 0.05038 0.04884 -3.09797 D79 2.62817 0.00029 0.00000 0.04042 0.04018 2.66834 D80 -0.50796 0.00033 0.00000 0.02399 0.02288 -0.48509 D81 1.76944 -0.00096 0.00000 0.05117 0.04463 1.81407 D82 -1.34090 -0.00093 0.00000 0.03558 0.02996 -1.31094 D83 -0.10892 -0.00022 0.00000 0.02926 0.03082 -0.07811 D84 3.06392 -0.00019 0.00000 0.01367 0.01614 3.08007 D85 -2.80836 -0.00007 0.00000 0.00988 0.00950 -2.79886 D86 0.36449 -0.00004 0.00000 -0.00571 -0.00518 0.35931 Item Value Threshold Converged? Maximum Force 0.015898 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.571314 0.001800 NO RMS Displacement 0.130721 0.001200 NO Predicted change in Energy=-3.739450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382325 1.260216 1.200645 2 6 0 0.067372 0.836096 1.096703 3 6 0 -0.266424 3.567072 1.057634 4 6 0 -1.557714 2.806985 1.299138 5 1 0 -1.972939 0.842190 0.381119 6 1 0 -1.785027 0.791433 2.108222 7 1 0 -2.349075 3.167077 0.636471 8 1 0 -1.878539 3.064885 2.316919 9 1 0 -0.360587 4.638517 0.901221 10 1 0 0.257218 -0.222806 0.940231 11 6 0 0.916170 3.041695 1.600943 12 1 0 1.800826 3.649660 1.772279 13 6 0 1.074586 1.639032 1.615467 14 1 0 2.047789 1.194982 1.812111 15 8 0 -1.649664 1.774229 -2.005426 16 6 0 0.145223 2.960883 -1.089711 17 6 0 0.480492 1.603766 -1.102939 18 1 0 0.828910 3.791080 -1.194565 19 1 0 1.475058 1.181945 -1.102790 20 6 0 -0.617829 0.859391 -1.737349 21 8 0 -0.729452 -0.306909 -2.006703 22 6 0 -1.200297 3.064169 -1.712006 23 8 0 -1.869730 4.034018 -1.950209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514036 0.000000 3 C 2.566568 2.751577 0.000000 4 C 1.559794 2.562477 1.517723 0.000000 5 H 1.093249 2.162167 3.285551 2.208074 0.000000 6 H 1.098009 2.111053 3.333776 2.183745 1.738037 7 H 2.211111 3.388879 2.162131 1.093182 2.368920 8 H 2.179249 3.200468 2.106396 1.097871 2.949001 9 H 3.542107 3.831419 1.086888 2.223951 4.157197 10 H 2.226044 1.087105 3.827683 3.549990 2.533855 11 C 2.935470 2.416481 1.403472 2.503252 3.830501 12 H 4.021027 3.373042 2.188849 3.494818 4.904948 13 C 2.520316 1.388634 2.413882 2.897099 3.383191 14 H 3.484800 2.136039 3.398769 3.982631 4.282342 15 O 3.258001 3.667630 3.809196 3.463406 2.582403 16 C 3.235954 3.049785 2.268923 2.937733 3.337485 17 C 2.982384 2.366097 3.013392 3.372238 2.966774 18 H 4.126968 3.815990 2.514425 3.589285 4.362234 19 H 3.671046 2.634191 3.659101 4.196155 3.769098 20 C 3.062176 2.915801 3.907295 3.727835 2.514861 21 O 3.628940 3.401840 4.961077 4.616377 2.927180 22 C 3.430877 3.802650 2.965795 3.043169 3.148864 23 O 4.226041 4.823146 3.440312 3.487293 3.953923 6 7 8 9 10 6 H 0.000000 7 H 2.850945 0.000000 8 H 2.284926 1.748071 0.000000 9 H 4.276206 2.487834 2.604745 0.000000 10 H 2.561962 4.286763 4.155194 4.900578 0.000000 11 C 3.552108 3.407015 2.885057 2.160916 3.395250 12 H 4.597898 4.329507 3.765145 2.531459 4.251003 13 C 3.023015 3.874895 3.353512 3.400997 2.142540 14 H 3.865361 4.960212 4.378061 4.299759 2.444677 15 O 4.231585 3.067380 4.516729 4.279540 4.037479 16 C 4.319624 3.040352 3.963780 2.652190 3.777443 17 C 4.012981 3.670959 4.404012 3.732799 2.749684 18 H 5.170972 3.720438 4.493123 2.554480 4.582080 19 H 4.592521 4.646479 5.146502 4.396992 2.762316 20 C 4.019376 3.735993 4.784421 4.616278 3.017663 21 O 4.387847 4.655977 5.602062 5.748854 3.108860 22 C 4.483457 2.616415 4.085615 3.164276 4.467988 23 O 5.195421 2.769886 4.375806 3.282314 5.567683 11 12 13 14 15 11 C 0.000000 12 H 1.087012 0.000000 13 C 1.411655 2.143511 0.000000 14 H 2.176121 2.467392 1.087646 0.000000 15 O 4.603897 5.449237 4.533286 5.346053 0.000000 16 C 2.800091 3.377340 3.151031 3.893422 2.338439 17 C 3.093288 3.767738 2.782791 3.334823 2.319720 18 H 2.895523 3.125185 3.547949 4.155176 3.296743 19 H 3.328843 3.802863 2.785359 2.970663 3.305970 20 C 4.273148 5.094407 3.835816 4.451608 1.404805 21 O 5.190021 6.028055 4.490140 4.955006 2.275505 22 C 3.931357 4.635707 4.275300 5.144252 1.397130 23 O 4.621322 5.241910 5.207590 6.128795 2.271151 16 17 18 19 20 16 C 0.000000 17 C 1.397979 0.000000 18 H 1.080579 2.216784 0.000000 19 H 2.221092 1.080322 2.689519 0.000000 20 C 2.327649 1.470673 3.313981 2.210629 0.000000 21 O 3.504909 2.435453 4.458875 2.809556 1.202192 22 C 1.486049 2.308417 2.216715 3.327377 2.280561 23 O 2.439695 3.485331 2.812948 4.476611 3.419184 21 22 23 21 O 0.000000 22 C 3.416534 0.000000 23 O 4.488549 1.202284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943573 -0.599589 1.525762 2 6 0 1.312270 -1.408550 0.300222 3 6 0 1.525034 1.306690 -0.091419 4 6 0 1.180344 0.930655 1.338011 5 1 0 -0.082060 -0.809877 1.840481 6 1 0 1.573025 -0.965411 2.347704 7 1 0 0.332368 1.518249 1.699559 8 1 0 2.039193 1.235823 1.950032 9 1 0 1.491521 2.366111 -0.331897 10 1 0 1.093105 -2.472844 0.332519 11 6 0 2.381357 0.454875 -0.806161 12 1 0 2.940180 0.785618 -1.677895 13 6 0 2.262274 -0.935890 -0.595540 14 1 0 2.734191 -1.640232 -1.276841 15 8 0 -2.042748 0.069194 0.408092 16 6 0 -0.390876 0.677420 -1.131284 17 6 0 -0.465749 -0.718200 -1.099949 18 1 0 -0.129333 1.286282 -1.984825 19 1 0 -0.164521 -1.401005 -1.881060 20 6 0 -1.547394 -1.105561 -0.181867 21 8 0 -1.993814 -2.185098 0.101992 22 6 0 -1.435804 1.172214 -0.197664 23 8 0 -1.765667 2.297517 0.067609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1913102 0.8514392 0.6569425 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2780975501 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.16D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997911 -0.051195 -0.000277 -0.039406 Ang= -7.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678211584 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 0.000610528 0.000472119 -0.000650308 2 6 0.000253446 0.002794859 0.000958593 3 6 0.008832441 -0.004690133 0.006926868 4 6 0.001246814 -0.000409127 0.000291065 5 1 0.000158403 -0.000474988 -0.000017529 6 1 0.000233191 0.000378668 0.000297033 7 1 0.000075382 -0.000484443 -0.000639653 8 1 -0.000337671 0.000385248 -0.000115332 9 1 0.000289915 0.000250725 0.000161309 10 1 -0.000715142 -0.000247909 -0.000446171 11 6 -0.005658414 -0.004347043 -0.005146661 12 1 -0.002110804 0.003774047 -0.000595879 13 6 -0.003715832 0.001032150 0.000083410 14 1 0.000967119 0.002232149 0.000456078 15 8 -0.001080134 -0.000207075 -0.000068223 16 6 -0.000318886 -0.004726220 -0.002524067 17 6 0.002611507 0.001527798 -0.000313605 18 1 0.000364529 -0.000279902 0.001082922 19 1 -0.000128088 0.000255934 0.000680569 20 6 -0.001994203 0.002159928 -0.000980785 21 8 0.000098744 0.000157603 0.000249311 22 6 0.000360074 0.000507559 0.000279183 23 8 -0.000042918 -0.000061946 0.000031871 ------------------------------------------------------------------- Cartesian Forces: Max 0.008832441 RMS 0.002189758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010931236 RMS 0.001248265 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02514 -0.00462 0.00194 0.00405 0.00914 Eigenvalues --- 0.01155 0.01266 0.01514 0.01945 0.02226 Eigenvalues --- 0.02444 0.02609 0.02675 0.03085 0.03148 Eigenvalues --- 0.03509 0.03761 0.03994 0.04185 0.04240 Eigenvalues --- 0.04423 0.04617 0.04693 0.04954 0.05585 Eigenvalues --- 0.06339 0.06680 0.07045 0.07106 0.07589 Eigenvalues --- 0.08077 0.08705 0.10260 0.10596 0.11749 Eigenvalues --- 0.12945 0.14397 0.17006 0.18388 0.20008 Eigenvalues --- 0.20557 0.22483 0.23830 0.24687 0.25341 Eigenvalues --- 0.25910 0.27350 0.28179 0.28635 0.28898 Eigenvalues --- 0.29042 0.29147 0.29390 0.29444 0.29532 Eigenvalues --- 0.29622 0.29888 0.32436 0.35501 0.37482 Eigenvalues --- 0.41566 0.75046 0.75916 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D85 D80 1 -0.55025 -0.49431 -0.18848 0.18305 -0.16175 D86 D44 D79 D71 D39 1 0.15914 0.14993 -0.14367 0.14252 -0.12098 RFO step: Lambda0=1.787974404D-04 Lambda=-6.06783803D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.04647975 RMS(Int)= 0.00134080 Iteration 2 RMS(Cart)= 0.00151871 RMS(Int)= 0.00045620 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00045619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86111 -0.00195 0.00000 0.01098 0.01079 2.87190 R2 2.94758 -0.00215 0.00000 0.00415 0.00355 2.95113 R3 2.06594 0.00011 0.00000 0.00094 0.00094 2.06688 R4 2.07494 0.00000 0.00000 -0.00109 -0.00109 2.07385 R5 2.05433 0.00018 0.00000 0.00062 0.00062 2.05495 R6 2.62414 -0.00089 0.00000 0.01127 0.01171 2.63584 R7 4.47127 0.00035 0.00000 -0.17365 -0.17309 4.29819 R8 2.86808 -0.00131 0.00000 -0.00380 -0.00404 2.86404 R9 2.05392 0.00020 0.00000 0.00241 0.00241 2.05633 R10 2.65218 -0.01093 0.00000 -0.05537 -0.05522 2.59696 R11 4.28764 0.00085 0.00000 0.16593 0.16538 4.45302 R12 2.06581 0.00017 0.00000 0.00202 0.00202 2.06783 R13 2.07467 0.00008 0.00000 0.00058 0.00058 2.07525 R14 2.05416 0.00030 0.00000 0.00125 0.00125 2.05541 R15 2.66764 -0.00349 0.00000 -0.02534 -0.02476 2.64288 R16 2.05535 0.00004 0.00000 0.00040 0.00040 2.05575 R17 2.65470 -0.00013 0.00000 -0.00683 -0.00683 2.64787 R18 2.64019 -0.00041 0.00000 0.01100 0.01084 2.65103 R19 2.64180 -0.00391 0.00000 -0.03059 -0.03050 2.61130 R20 2.04200 -0.00009 0.00000 0.00014 0.00014 2.04214 R21 2.80823 0.00016 0.00000 -0.00844 -0.00854 2.79968 R22 2.04151 -0.00022 0.00000 0.00289 0.00289 2.04440 R23 2.77917 0.00141 0.00000 0.01482 0.01498 2.79415 R24 2.27181 -0.00022 0.00000 -0.00113 -0.00113 2.27069 R25 2.27199 -0.00003 0.00000 -0.00074 -0.00074 2.27124 A1 1.97120 -0.00081 0.00000 -0.00724 -0.00783 1.96337 A2 1.93768 -0.00023 0.00000 -0.00078 -0.00047 1.93720 A3 1.86327 0.00050 0.00000 0.00239 0.00238 1.86565 A4 1.94525 0.00087 0.00000 -0.00326 -0.00350 1.94176 A5 1.90704 -0.00026 0.00000 -0.00018 0.00037 1.90741 A6 1.83199 -0.00003 0.00000 0.01073 0.01064 1.84263 A7 2.03751 -0.00072 0.00000 -0.01898 -0.01948 2.01803 A8 2.10236 -0.00041 0.00000 -0.01274 -0.01390 2.08846 A9 1.71138 0.00050 0.00000 0.03234 0.03299 1.74436 A10 2.08326 0.00118 0.00000 0.01073 0.01040 2.09366 A11 1.72311 -0.00032 0.00000 0.00111 0.00095 1.72406 A12 1.60386 -0.00028 0.00000 0.02402 0.02419 1.62804 A13 2.02961 -0.00021 0.00000 -0.00706 -0.00738 2.02223 A14 2.05764 0.00088 0.00000 0.03268 0.03176 2.08940 A15 1.74280 0.00002 0.00000 -0.02051 -0.01982 1.72298 A16 2.09178 -0.00067 0.00000 -0.00573 -0.00553 2.08625 A17 1.71418 -0.00020 0.00000 0.01907 0.01914 1.73332 A18 1.68453 0.00018 0.00000 -0.03989 -0.03977 1.64476 A19 1.97242 -0.00042 0.00000 -0.00231 -0.00303 1.96939 A20 1.94956 -0.00004 0.00000 -0.00119 -0.00110 1.94846 A21 1.90111 0.00016 0.00000 0.00568 0.00597 1.90708 A22 1.93316 0.00041 0.00000 -0.00585 -0.00577 1.92739 A23 1.85303 -0.00007 0.00000 0.00781 0.00816 1.86118 A24 1.84735 -0.00001 0.00000 -0.00343 -0.00352 1.84382 A25 2.13816 -0.00516 0.00000 -0.06303 -0.06267 2.07548 A26 2.06065 0.00205 0.00000 0.01189 0.01148 2.07213 A27 2.05193 0.00322 0.00000 0.05185 0.05202 2.10396 A28 2.08208 -0.00103 0.00000 -0.00669 -0.00713 2.07495 A29 2.07200 0.00285 0.00000 0.04719 0.04633 2.11833 A30 2.10359 -0.00188 0.00000 -0.05165 -0.05142 2.05217 A31 1.90174 -0.00139 0.00000 -0.00245 -0.00248 1.89926 A32 1.88791 -0.00026 0.00000 -0.05241 -0.05300 1.83491 A33 1.57216 -0.00014 0.00000 0.00386 0.00376 1.57592 A34 1.78593 -0.00025 0.00000 0.00865 0.00900 1.79493 A35 2.20580 -0.00052 0.00000 0.00166 0.00060 2.20639 A36 1.85527 0.00110 0.00000 0.01002 0.01045 1.86572 A37 2.07013 -0.00025 0.00000 0.01229 0.01200 2.08212 A38 1.83827 -0.00052 0.00000 0.05618 0.05638 1.89465 A39 1.60473 0.00003 0.00000 -0.00570 -0.00536 1.59937 A40 1.67741 0.00056 0.00000 0.01520 0.01457 1.69198 A41 2.21409 -0.00017 0.00000 -0.01046 -0.01196 2.20212 A42 1.89265 -0.00080 0.00000 0.00038 -0.00019 1.89246 A43 2.08284 0.00101 0.00000 -0.01998 -0.02044 2.06240 A44 1.87679 0.00081 0.00000 -0.00360 -0.00335 1.87345 A45 2.11861 -0.00024 0.00000 0.00717 0.00702 2.12563 A46 2.28766 -0.00058 0.00000 -0.00371 -0.00386 2.28381 A47 1.89125 0.00026 0.00000 -0.00382 -0.00398 1.88727 A48 2.12244 -0.00019 0.00000 -0.00196 -0.00192 2.12052 A49 2.26944 -0.00007 0.00000 0.00592 0.00596 2.27540 D1 -3.05398 -0.00013 0.00000 0.00236 0.00330 -3.05068 D2 0.45520 -0.00053 0.00000 0.06174 0.06207 0.51727 D3 -1.23784 -0.00042 0.00000 0.01642 0.01684 -1.22100 D4 -0.85442 0.00021 0.00000 -0.00831 -0.00779 -0.86220 D5 2.65477 -0.00018 0.00000 0.05107 0.05098 2.70575 D6 0.96172 -0.00007 0.00000 0.00575 0.00575 0.96748 D7 1.13294 0.00034 0.00000 0.00530 0.00591 1.13885 D8 -1.64106 -0.00006 0.00000 0.06468 0.06467 -1.57639 D9 2.94908 0.00006 0.00000 0.01936 0.01944 2.96852 D10 0.15352 -0.00040 0.00000 -0.07836 -0.07810 0.07542 D11 2.34738 -0.00022 0.00000 -0.08904 -0.08910 2.25828 D12 -1.90146 -0.00016 0.00000 -0.09043 -0.09038 -1.99184 D13 -2.04198 -0.00015 0.00000 -0.06896 -0.06859 -2.11057 D14 0.15188 0.00003 0.00000 -0.07964 -0.07960 0.07229 D15 2.18622 0.00009 0.00000 -0.08103 -0.08088 2.10535 D16 2.22451 -0.00046 0.00000 -0.08005 -0.07977 2.14473 D17 -1.86482 -0.00028 0.00000 -0.09073 -0.09078 -1.95559 D18 0.16952 -0.00022 0.00000 -0.09212 -0.09206 0.07747 D19 -0.56955 -0.00016 0.00000 -0.04740 -0.04737 -0.61693 D20 2.81144 0.00039 0.00000 0.01117 0.01194 2.82338 D21 2.94915 -0.00016 0.00000 0.01985 0.02044 2.96959 D22 0.04696 0.00038 0.00000 0.07843 0.07975 0.12671 D23 1.18435 0.00020 0.00000 0.00309 0.00335 1.18769 D24 -1.71785 0.00074 0.00000 0.06167 0.06266 -1.65518 D25 0.97072 0.00065 0.00000 0.03008 0.03121 1.00193 D26 -3.05804 0.00034 0.00000 0.03170 0.03227 -3.02577 D27 -0.96748 0.00142 0.00000 0.01222 0.01225 -0.95523 D28 3.04386 -0.00005 0.00000 0.01877 0.01970 3.06356 D29 -0.98490 -0.00036 0.00000 0.02040 0.02076 -0.96414 D30 1.10566 0.00072 0.00000 0.00091 0.00074 1.10640 D31 -1.14329 0.00105 0.00000 0.03458 0.03544 -1.10786 D32 1.11113 0.00074 0.00000 0.03620 0.03650 1.14762 D33 -3.08149 0.00182 0.00000 0.01672 0.01647 -3.06502 D34 2.92015 0.00031 0.00000 0.02741 0.02720 2.94735 D35 0.71750 0.00038 0.00000 0.03551 0.03559 0.75309 D36 -1.28009 0.00022 0.00000 0.03814 0.03813 -1.24196 D37 -0.69578 0.00010 0.00000 0.06774 0.06788 -0.62790 D38 -2.89842 0.00017 0.00000 0.07584 0.07626 -2.82216 D39 1.38717 0.00001 0.00000 0.07848 0.07880 1.46597 D40 1.09918 0.00059 0.00000 0.01888 0.01821 1.11738 D41 -1.10347 0.00066 0.00000 0.02698 0.02659 -1.07688 D42 -3.10106 0.00050 0.00000 0.02961 0.02913 -3.07193 D43 -2.77578 0.00090 0.00000 -0.03494 -0.03508 -2.81086 D44 0.64353 -0.00014 0.00000 -0.04666 -0.04695 0.59657 D45 -0.12591 0.00083 0.00000 0.00703 0.00709 -0.11883 D46 -2.98979 -0.00021 0.00000 -0.00469 -0.00478 -2.99458 D47 1.67837 0.00054 0.00000 0.00347 0.00409 1.68247 D48 -1.18551 -0.00050 0.00000 -0.00825 -0.00778 -1.19328 D49 -1.20598 -0.00079 0.00000 0.02678 0.02601 -1.17997 D50 2.83160 -0.00010 0.00000 0.03720 0.03669 2.86829 D51 0.74821 0.00023 0.00000 0.02249 0.02214 0.77035 D52 3.00661 -0.00052 0.00000 0.03422 0.03381 3.04041 D53 0.76100 0.00018 0.00000 0.04464 0.04449 0.80549 D54 -1.32239 0.00051 0.00000 0.02993 0.02994 -1.29245 D55 0.88585 0.00018 0.00000 0.04545 0.04505 0.93090 D56 -1.35976 0.00087 0.00000 0.05587 0.05574 -1.30402 D57 2.84004 0.00120 0.00000 0.04116 0.04119 2.88123 D58 0.00101 0.00033 0.00000 0.04212 0.04198 0.04299 D59 2.89877 0.00044 0.00000 -0.00357 -0.00162 2.89715 D60 -2.87672 0.00069 0.00000 0.04918 0.04843 -2.82829 D61 0.02104 0.00080 0.00000 0.00348 0.00483 0.02587 D62 0.11353 0.00006 0.00000 -0.00245 -0.00244 0.11109 D63 -3.04271 -0.00027 0.00000 -0.01153 -0.01157 -3.05427 D64 -0.10580 0.00006 0.00000 0.00935 0.00937 -0.09643 D65 3.04644 0.00011 0.00000 -0.00331 -0.00320 3.04324 D66 0.14112 0.00009 0.00000 -0.03579 -0.03559 0.10553 D67 -1.68174 0.00057 0.00000 -0.07064 -0.07019 -1.75193 D68 1.92113 0.00023 0.00000 0.00365 0.00403 1.92516 D69 1.95798 -0.00059 0.00000 -0.07386 -0.07407 1.88391 D70 0.13512 -0.00011 0.00000 -0.10871 -0.10868 0.02645 D71 -2.54519 -0.00045 0.00000 -0.03442 -0.03445 -2.57965 D72 -1.76604 0.00000 0.00000 -0.02787 -0.02790 -1.79393 D73 2.69429 0.00048 0.00000 -0.06271 -0.06250 2.63179 D74 0.01397 0.00013 0.00000 0.01158 0.01172 0.02569 D75 -1.92298 -0.00007 0.00000 0.03744 0.03772 -1.88526 D76 1.20678 -0.00012 0.00000 0.05145 0.05171 1.25848 D77 0.05546 -0.00006 0.00000 -0.01319 -0.01333 0.04213 D78 -3.09797 -0.00012 0.00000 0.00083 0.00065 -3.09731 D79 2.66834 0.00031 0.00000 0.02440 0.02445 2.69279 D80 -0.48509 0.00025 0.00000 0.03842 0.03844 -0.44665 D81 1.81407 -0.00070 0.00000 0.05992 0.06012 1.87419 D82 -1.31094 -0.00034 0.00000 0.07008 0.07026 -1.24069 D83 -0.07811 -0.00018 0.00000 -0.00660 -0.00665 -0.08476 D84 3.08007 0.00018 0.00000 0.00356 0.00348 3.08354 D85 -2.79886 -0.00018 0.00000 0.05878 0.05868 -2.74018 D86 0.35931 0.00018 0.00000 0.06894 0.06881 0.42813 Item Value Threshold Converged? Maximum Force 0.010931 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.179725 0.001800 NO RMS Displacement 0.046681 0.001200 NO Predicted change in Energy=-2.512310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377009 1.240632 1.215027 2 6 0 0.080992 0.845463 1.048599 3 6 0 -0.276382 3.554336 1.122995 4 6 0 -1.568987 2.787116 1.316768 5 1 0 -1.991624 0.816521 0.415865 6 1 0 -1.731394 0.769703 2.140770 7 1 0 -2.333821 3.145407 0.621039 8 1 0 -1.938219 3.041264 2.319299 9 1 0 -0.377465 4.630322 0.995984 10 1 0 0.265387 -0.213519 0.884072 11 6 0 0.901753 3.036894 1.605511 12 1 0 1.750183 3.702831 1.745973 13 6 0 1.080869 1.649899 1.595112 14 1 0 2.087718 1.270844 1.756354 15 8 0 -1.646514 1.802882 -2.034303 16 6 0 0.168255 2.946920 -1.109970 17 6 0 0.452227 1.595276 -1.066424 18 1 0 0.885730 3.750894 -1.191644 19 1 0 1.437519 1.148892 -1.084977 20 6 0 -0.657922 0.863314 -1.713003 21 8 0 -0.799842 -0.307921 -1.940818 22 6 0 -1.155792 3.088072 -1.759507 23 8 0 -1.781622 4.073563 -2.045315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519745 0.000000 3 C 2.563801 2.733358 0.000000 4 C 1.561672 2.562102 1.515586 0.000000 5 H 1.093747 2.167240 3.307223 2.207600 0.000000 6 H 1.097434 2.117385 3.302591 2.185248 1.745052 7 H 2.212799 3.362123 2.156904 1.094249 2.362818 8 H 2.185555 3.242443 2.110945 1.098176 2.928378 9 H 3.540772 3.812888 1.088161 2.218115 4.181761 10 H 2.218457 1.087434 3.814097 3.543440 2.524738 11 C 2.927762 2.405446 1.374253 2.500064 3.836267 12 H 4.015427 3.381875 2.125352 3.469819 4.909287 13 C 2.520541 1.394828 2.385771 2.896977 3.394901 14 H 3.506891 2.169981 3.347305 3.982940 4.317911 15 O 3.308611 3.661314 3.861786 3.493481 2.663707 16 C 3.271830 3.013828 2.356436 2.988747 3.395858 17 C 2.945657 2.274502 3.026937 3.344458 2.962440 18 H 4.148912 3.756039 2.597441 3.639594 4.412913 19 H 3.635932 2.546445 3.687650 4.182253 3.757928 20 C 3.038555 2.858804 3.928111 3.702778 2.512574 21 O 3.562372 3.323067 4.957619 4.558805 2.870308 22 C 3.508536 3.800579 3.049522 3.118457 3.254352 23 O 4.338091 4.843786 3.545917 3.606073 4.087766 6 7 8 9 10 6 H 0.000000 7 H 2.883828 0.000000 8 H 2.287933 1.746834 0.000000 9 H 4.248298 2.484529 2.590795 0.000000 10 H 2.556003 4.255286 4.184420 4.887595 0.000000 11 C 3.515696 3.383770 2.928303 2.132354 3.389782 12 H 4.569517 4.272621 3.790869 2.439183 4.276130 13 C 2.996883 3.852981 3.402240 3.371737 2.154742 14 H 3.870987 4.934869 4.433900 4.235727 2.507010 15 O 4.301848 3.053786 4.535696 4.334460 4.029660 16 C 4.349281 3.048963 4.025670 2.750762 3.738183 17 C 3.966846 3.607285 4.389560 3.762103 2.666662 18 H 5.180909 3.744055 4.561248 2.674841 4.517742 19 H 4.537757 4.595604 5.154200 4.443526 2.665936 20 C 4.001583 3.669379 4.758370 4.648399 2.959201 21 O 4.323010 4.565269 5.537286 5.761028 3.020534 22 C 4.573654 2.656698 4.153437 3.252239 4.461925 23 O 5.333040 2.876776 4.487763 3.395752 5.581275 11 12 13 14 15 11 C 0.000000 12 H 1.087674 0.000000 13 C 1.398551 2.164548 0.000000 14 H 2.132651 2.455320 1.087855 0.000000 15 O 4.611366 5.425666 4.542540 5.347582 0.000000 16 C 2.814240 3.351165 3.135696 3.835281 2.335938 17 C 3.069132 3.746472 2.735315 3.278439 2.320475 18 H 2.886889 3.062545 3.495464 4.035606 3.304102 19 H 3.330214 3.825525 2.749743 2.917326 3.292443 20 C 4.262577 5.081962 3.819127 4.443090 1.401191 21 O 5.163299 6.015079 4.457906 4.949705 2.276199 22 C 3.944548 4.594672 4.280708 5.117026 1.402867 23 O 4.647979 5.194704 5.226921 6.105711 2.274724 16 17 18 19 20 16 C 0.000000 17 C 1.381838 0.000000 18 H 1.080655 2.202338 0.000000 19 H 2.201036 1.081852 2.662004 0.000000 20 C 2.321127 1.478601 3.315538 2.206092 0.000000 21 O 3.495928 2.440164 4.458295 2.803667 1.201596 22 C 1.481528 2.300985 2.220274 3.307669 2.280260 23 O 2.438487 3.477098 2.819155 4.454079 3.417430 21 22 23 21 O 0.000000 22 C 3.419407 0.000000 23 O 4.491348 1.201890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983444 -0.675269 1.495610 2 6 0 1.308116 -1.387870 0.193147 3 6 0 1.553187 1.327617 -0.000021 4 6 0 1.182595 0.870488 1.396653 5 1 0 -0.025295 -0.924000 1.837460 6 1 0 1.661111 -1.079970 2.258071 7 1 0 0.303700 1.414382 1.755967 8 1 0 2.007562 1.172498 2.055598 9 1 0 1.520132 2.401524 -0.172434 10 1 0 1.102849 -2.455640 0.177439 11 6 0 2.364974 0.540764 -0.781323 12 1 0 2.874465 0.990891 -1.630346 13 6 0 2.263765 -0.849553 -0.668535 14 1 0 2.731940 -1.453126 -1.443094 15 8 0 -2.060880 0.029456 0.408246 16 6 0 -0.424515 0.700979 -1.117522 17 6 0 -0.434134 -0.680477 -1.086510 18 1 0 -0.152342 1.321907 -1.959060 19 1 0 -0.147857 -1.339333 -1.895434 20 6 0 -1.513936 -1.120127 -0.177115 21 8 0 -1.907576 -2.220740 0.101329 22 6 0 -1.485715 1.159916 -0.191155 23 8 0 -1.864414 2.270292 0.069983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1933583 0.8468978 0.6552710 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3413618216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.016868 -0.002317 -0.010717 Ang= -2.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678012997 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002344937 0.003197467 -0.001058816 2 6 0.001331137 0.002019518 0.005999807 3 6 -0.011932349 0.006286454 0.000695165 4 6 0.000713102 -0.001036874 -0.002329079 5 1 0.000365314 -0.000752404 0.000606763 6 1 0.000352554 -0.000186618 -0.000095210 7 1 -0.000001524 -0.000459446 -0.000122505 8 1 0.000271309 0.000281098 -0.000069532 9 1 0.000080740 -0.000400690 -0.001271737 10 1 0.001012500 0.000240952 -0.000597574 11 6 0.003960228 0.005382849 0.000695391 12 1 0.001482198 -0.001957351 0.001950750 13 6 0.001662343 -0.006699631 -0.001566684 14 1 -0.001297148 -0.004004506 -0.000037887 15 8 -0.000792817 -0.000914649 0.000541733 16 6 -0.003379279 0.006146533 -0.003317337 17 6 0.008009961 -0.012803836 -0.003108589 18 1 -0.000788920 0.000370970 0.001993771 19 1 -0.000632469 0.000513000 0.000813007 20 6 -0.003493606 0.003892654 -0.000487297 21 8 0.000423942 0.000454668 -0.000225280 22 6 0.000889661 0.000729688 0.000750021 23 8 -0.000581815 -0.000299847 0.000241119 ------------------------------------------------------------------- Cartesian Forces: Max 0.012803836 RMS 0.003212104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010141425 RMS 0.001654821 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02485 -0.00557 0.00251 0.00402 0.00954 Eigenvalues --- 0.01155 0.01268 0.01670 0.01961 0.02229 Eigenvalues --- 0.02521 0.02669 0.02838 0.03093 0.03253 Eigenvalues --- 0.03593 0.03763 0.04020 0.04188 0.04258 Eigenvalues --- 0.04441 0.04643 0.04719 0.04971 0.05601 Eigenvalues --- 0.06565 0.06890 0.07072 0.07136 0.07752 Eigenvalues --- 0.08096 0.08729 0.10259 0.10599 0.11809 Eigenvalues --- 0.12953 0.14473 0.17060 0.18386 0.20012 Eigenvalues --- 0.20611 0.22896 0.24058 0.24701 0.25487 Eigenvalues --- 0.26003 0.27358 0.28272 0.28652 0.28918 Eigenvalues --- 0.29050 0.29218 0.29422 0.29446 0.29542 Eigenvalues --- 0.29687 0.29891 0.33381 0.35656 0.37505 Eigenvalues --- 0.41648 0.75047 0.75917 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D73 D85 1 0.54321 0.50443 0.17418 0.17157 -0.16741 D44 D71 D79 D39 D86 1 -0.16555 -0.15364 0.15183 0.14487 -0.14098 RFO step: Lambda0=3.458982351D-04 Lambda=-7.30828723D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.08159389 RMS(Int)= 0.00286376 Iteration 2 RMS(Cart)= 0.00382589 RMS(Int)= 0.00085797 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00085796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87190 -0.00108 0.00000 0.00771 0.00736 2.87926 R2 2.95113 -0.00050 0.00000 -0.00906 -0.00850 2.94264 R3 2.06688 -0.00035 0.00000 0.00120 0.00120 2.06808 R4 2.07385 -0.00012 0.00000 -0.00107 -0.00107 2.07278 R5 2.05495 0.00003 0.00000 0.00100 0.00100 2.05595 R6 2.63584 -0.00435 0.00000 -0.01488 -0.01403 2.62182 R7 4.29819 0.00217 0.00000 -0.17654 -0.17628 4.12191 R8 2.86404 -0.00217 0.00000 -0.01763 -0.01683 2.84721 R9 2.05633 -0.00026 0.00000 -0.00446 -0.00446 2.05186 R10 2.59696 0.01014 0.00000 0.08453 0.08404 2.68100 R11 4.45302 0.00027 0.00000 0.00996 0.00916 4.46218 R12 2.06783 -0.00007 0.00000 -0.00197 -0.00197 2.06586 R13 2.07525 -0.00009 0.00000 -0.00027 -0.00027 2.07498 R14 2.05541 0.00021 0.00000 -0.00126 -0.00126 2.05415 R15 2.64288 0.00827 0.00000 0.01053 0.01091 2.65379 R16 2.05575 0.00019 0.00000 0.00071 0.00071 2.05646 R17 2.64787 -0.00032 0.00000 -0.02629 -0.02627 2.62159 R18 2.65103 0.00018 0.00000 0.00084 0.00035 2.65139 R19 2.61130 0.00848 0.00000 0.07715 0.07654 2.68784 R20 2.04214 -0.00040 0.00000 -0.00241 -0.00241 2.03973 R21 2.79968 -0.00041 0.00000 -0.02350 -0.02388 2.77580 R22 2.04440 -0.00080 0.00000 -0.00576 -0.00576 2.03864 R23 2.79415 0.00099 0.00000 0.02869 0.02924 2.82339 R24 2.27069 -0.00045 0.00000 0.00118 0.00118 2.27187 R25 2.27124 0.00000 0.00000 -0.00049 -0.00049 2.27075 A1 1.96337 0.00342 0.00000 0.02350 0.02124 1.98461 A2 1.93720 -0.00126 0.00000 -0.01015 -0.00985 1.92736 A3 1.86565 -0.00148 0.00000 -0.01388 -0.01282 1.85283 A4 1.94176 -0.00076 0.00000 -0.00074 -0.00029 1.94146 A5 1.90741 -0.00052 0.00000 -0.00589 -0.00485 1.90256 A6 1.84263 0.00038 0.00000 0.00538 0.00493 1.84756 A7 2.01803 0.00062 0.00000 -0.01680 -0.01669 2.00134 A8 2.08846 0.00031 0.00000 -0.02818 -0.03063 2.05783 A9 1.74436 -0.00211 0.00000 0.01575 0.01492 1.75929 A10 2.09366 -0.00098 0.00000 0.00695 0.00475 2.09841 A11 1.72406 -0.00029 0.00000 -0.00848 -0.00849 1.71558 A12 1.62804 0.00238 0.00000 0.08016 0.08151 1.70956 A13 2.02223 0.00083 0.00000 0.01306 0.01349 2.03571 A14 2.08940 -0.00124 0.00000 -0.01291 -0.01406 2.07534 A15 1.72298 -0.00108 0.00000 -0.02972 -0.02961 1.69337 A16 2.08625 0.00086 0.00000 0.00612 0.00669 2.09294 A17 1.73332 -0.00025 0.00000 0.01741 0.01813 1.75145 A18 1.64476 0.00023 0.00000 -0.00264 -0.00374 1.64102 A19 1.96939 -0.00019 0.00000 -0.00427 -0.00521 1.96418 A20 1.94846 0.00015 0.00000 -0.00126 -0.00166 1.94680 A21 1.90708 -0.00013 0.00000 0.00535 0.00630 1.91338 A22 1.92739 0.00017 0.00000 0.00130 0.00202 1.92941 A23 1.86118 -0.00007 0.00000 0.00857 0.00842 1.86960 A24 1.84382 0.00006 0.00000 -0.00945 -0.00959 1.83424 A25 2.07548 0.00353 0.00000 0.03753 0.03812 2.11361 A26 2.07213 -0.00142 0.00000 -0.00113 -0.00199 2.07015 A27 2.10396 -0.00202 0.00000 -0.03474 -0.03438 2.06957 A28 2.07495 -0.00039 0.00000 -0.00565 -0.00514 2.06981 A29 2.11833 -0.00368 0.00000 -0.04589 -0.04639 2.07194 A30 2.05217 0.00427 0.00000 0.05419 0.05426 2.10643 A31 1.89926 0.00069 0.00000 0.00163 0.00125 1.90051 A32 1.83491 0.00106 0.00000 0.01975 0.01763 1.85254 A33 1.57592 -0.00060 0.00000 0.00110 0.00239 1.57831 A34 1.79493 -0.00134 0.00000 -0.08339 -0.08306 1.71187 A35 2.20639 0.00026 0.00000 0.00502 0.00438 2.21077 A36 1.86572 0.00009 0.00000 0.02109 0.02174 1.88746 A37 2.08212 0.00009 0.00000 0.00295 0.00143 2.08356 A38 1.89465 -0.00157 0.00000 -0.01324 -0.01535 1.87930 A39 1.59937 0.00006 0.00000 0.06614 0.06606 1.66543 A40 1.69198 0.00168 0.00000 0.01574 0.01637 1.70835 A41 2.20212 0.00135 0.00000 -0.01800 -0.01763 2.18449 A42 1.89246 -0.00299 0.00000 -0.05740 -0.05764 1.83482 A43 2.06240 0.00178 0.00000 0.04097 0.03807 2.10047 A44 1.87345 0.00177 0.00000 0.03315 0.03372 1.90717 A45 2.12563 -0.00066 0.00000 -0.00774 -0.00805 2.11758 A46 2.28381 -0.00112 0.00000 -0.02544 -0.02571 2.25810 A47 1.88727 0.00044 0.00000 0.00106 0.00012 1.88738 A48 2.12052 -0.00080 0.00000 -0.00915 -0.00881 2.11171 A49 2.27540 0.00035 0.00000 0.00813 0.00850 2.28390 D1 -3.05068 0.00052 0.00000 0.03149 0.03287 -3.01781 D2 0.51727 0.00086 0.00000 0.12177 0.12180 0.63907 D3 -1.22100 -0.00076 0.00000 0.02510 0.02588 -1.19512 D4 -0.86220 0.00115 0.00000 0.04055 0.04102 -0.82119 D5 2.70575 0.00148 0.00000 0.13084 0.12994 2.83569 D6 0.96748 -0.00014 0.00000 0.03416 0.03403 1.00150 D7 1.13885 0.00012 0.00000 0.03396 0.03487 1.17372 D8 -1.57639 0.00045 0.00000 0.12424 0.12380 -1.45259 D9 2.96852 -0.00117 0.00000 0.02757 0.02788 2.99641 D10 0.07542 0.00012 0.00000 -0.11135 -0.11216 -0.03674 D11 2.25828 0.00033 0.00000 -0.11395 -0.11481 2.14348 D12 -1.99184 0.00041 0.00000 -0.12298 -0.12366 -2.11550 D13 -2.11057 -0.00024 0.00000 -0.11536 -0.11530 -2.22587 D14 0.07229 -0.00003 0.00000 -0.11796 -0.11795 -0.04566 D15 2.10535 0.00005 0.00000 -0.12699 -0.12680 1.97855 D16 2.14473 0.00006 0.00000 -0.11792 -0.11821 2.02652 D17 -1.95559 0.00026 0.00000 -0.12053 -0.12086 -2.07646 D18 0.07747 0.00035 0.00000 -0.12955 -0.12971 -0.05225 D19 -0.61693 0.00105 0.00000 -0.03747 -0.03575 -0.65268 D20 2.82338 -0.00046 0.00000 -0.05704 -0.05543 2.76796 D21 2.96959 0.00100 0.00000 0.06306 0.06418 3.03377 D22 0.12671 -0.00052 0.00000 0.04348 0.04451 0.17122 D23 1.18769 0.00008 0.00000 0.02346 0.02261 1.21030 D24 -1.65518 -0.00144 0.00000 0.00388 0.00294 -1.65224 D25 1.00193 -0.00106 0.00000 0.06996 0.06971 1.07164 D26 -3.02577 -0.00004 0.00000 0.07625 0.07613 -2.94964 D27 -0.95523 0.00193 0.00000 0.12949 0.12969 -0.82554 D28 3.06356 -0.00105 0.00000 0.05416 0.05371 3.11727 D29 -0.96414 -0.00003 0.00000 0.06046 0.06014 -0.90401 D30 1.10640 0.00194 0.00000 0.11370 0.11369 1.22009 D31 -1.10786 -0.00159 0.00000 0.07714 0.07618 -1.03168 D32 1.14762 -0.00057 0.00000 0.08343 0.08260 1.23023 D33 -3.06502 0.00140 0.00000 0.13667 0.13616 -2.92886 D34 2.94735 -0.00007 0.00000 0.04268 0.04198 2.98933 D35 0.75309 -0.00027 0.00000 0.04659 0.04654 0.79963 D36 -1.24196 -0.00039 0.00000 0.05241 0.05223 -1.18973 D37 -0.62790 0.00126 0.00000 0.05952 0.05880 -0.56910 D38 -2.82216 0.00107 0.00000 0.06343 0.06336 -2.75880 D39 1.46597 0.00095 0.00000 0.06925 0.06906 1.53503 D40 1.11738 0.00056 0.00000 0.03506 0.03365 1.15104 D41 -1.07688 0.00037 0.00000 0.03897 0.03822 -1.03866 D42 -3.07193 0.00025 0.00000 0.04479 0.04391 -3.02802 D43 -2.81086 -0.00077 0.00000 0.02648 0.02666 -2.78421 D44 0.59657 -0.00080 0.00000 0.02504 0.02462 0.62119 D45 -0.11883 0.00058 0.00000 0.04540 0.04548 -0.07334 D46 -2.99458 0.00055 0.00000 0.04397 0.04345 -2.95113 D47 1.68247 0.00060 0.00000 0.06544 0.06589 1.74836 D48 -1.19328 0.00058 0.00000 0.06400 0.06385 -1.12943 D49 -1.17997 0.00075 0.00000 0.07185 0.07199 -1.10798 D50 2.86829 0.00045 0.00000 0.06184 0.06243 2.93072 D51 0.77035 0.00071 0.00000 0.07006 0.06990 0.84026 D52 3.04041 0.00023 0.00000 0.06160 0.06139 3.10180 D53 0.80549 -0.00006 0.00000 0.05159 0.05183 0.85732 D54 -1.29245 0.00019 0.00000 0.05980 0.05930 -1.23315 D55 0.93090 -0.00067 0.00000 0.05270 0.05198 0.98288 D56 -1.30402 -0.00096 0.00000 0.04269 0.04241 -1.26161 D57 2.88123 -0.00071 0.00000 0.05091 0.04989 2.93111 D58 0.04299 -0.00014 0.00000 -0.02851 -0.02801 0.01498 D59 2.89715 -0.00001 0.00000 -0.02636 -0.02533 2.87183 D60 -2.82829 -0.00104 0.00000 -0.04140 -0.04125 -2.86954 D61 0.02587 -0.00090 0.00000 -0.03925 -0.03856 -0.01269 D62 0.11109 0.00018 0.00000 0.00371 0.00277 0.11386 D63 -3.05427 -0.00026 0.00000 0.00198 0.00102 -3.05325 D64 -0.09643 -0.00003 0.00000 -0.01794 -0.01730 -0.11373 D65 3.04324 0.00017 0.00000 0.00236 0.00343 3.04667 D66 0.10553 -0.00095 0.00000 -0.09171 -0.09309 0.01244 D67 -1.75193 -0.00044 0.00000 -0.16020 -0.15951 -1.91145 D68 1.92516 -0.00101 0.00000 -0.10421 -0.10446 1.82069 D69 1.88391 -0.00077 0.00000 -0.07209 -0.07349 1.81042 D70 0.02645 -0.00026 0.00000 -0.14057 -0.13991 -0.11346 D71 -2.57965 -0.00083 0.00000 -0.08458 -0.08486 -2.66451 D72 -1.79393 0.00007 0.00000 -0.01508 -0.01595 -1.80988 D73 2.63179 0.00059 0.00000 -0.08357 -0.08237 2.54941 D74 0.02569 0.00001 0.00000 -0.02758 -0.02732 -0.00163 D75 -1.88526 -0.00071 0.00000 0.03244 0.03510 -1.85015 D76 1.25848 -0.00094 0.00000 0.00975 0.01164 1.27012 D77 0.04213 -0.00005 0.00000 0.02765 0.02761 0.06974 D78 -3.09731 -0.00028 0.00000 0.00496 0.00414 -3.09317 D79 2.69279 0.00078 0.00000 0.08002 0.08066 2.77346 D80 -0.44665 0.00055 0.00000 0.05733 0.05720 -0.38945 D81 1.87419 -0.00186 0.00000 -0.00681 -0.00876 1.86543 D82 -1.24069 -0.00138 0.00000 -0.00532 -0.00727 -1.24796 D83 -0.08476 -0.00003 0.00000 0.01651 0.01653 -0.06823 D84 3.08354 0.00045 0.00000 0.01800 0.01802 3.10157 D85 -2.74018 -0.00056 0.00000 0.08493 0.08600 -2.65418 D86 0.42813 -0.00008 0.00000 0.08643 0.08749 0.51562 Item Value Threshold Converged? Maximum Force 0.010141 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.383292 0.001800 NO RMS Displacement 0.081370 0.001200 NO Predicted change in Energy=-4.663929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313270 1.225948 1.201535 2 6 0 0.154164 0.869752 0.998460 3 6 0 -0.327032 3.573309 1.097861 4 6 0 -1.587607 2.758524 1.228845 5 1 0 -1.935040 0.725196 0.452986 6 1 0 -1.601320 0.794170 2.167826 7 1 0 -2.313913 3.049992 0.465544 8 1 0 -2.052070 3.033119 2.185165 9 1 0 -0.450969 4.643414 0.961941 10 1 0 0.348349 -0.191180 0.855691 11 6 0 0.878464 3.064635 1.646325 12 1 0 1.713624 3.722397 1.873143 13 6 0 1.107912 1.680046 1.597361 14 1 0 2.103119 1.275497 1.770986 15 8 0 -1.697540 1.882691 -1.940733 16 6 0 0.208104 2.924558 -1.108588 17 6 0 0.452400 1.524168 -1.060792 18 1 0 0.949728 3.706609 -1.167338 19 1 0 1.418133 1.057657 -1.177161 20 6 0 -0.766123 0.895331 -1.654112 21 8 0 -1.002672 -0.265493 -1.858725 22 6 0 -1.113598 3.137947 -1.712916 23 8 0 -1.698803 4.151322 -1.985899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523640 0.000000 3 C 2.548238 2.747845 0.000000 4 C 1.557176 2.579595 1.506679 0.000000 5 H 1.094383 2.164073 3.333661 2.203880 0.000000 6 H 1.096870 2.110653 3.239174 2.177283 1.748371 7 H 2.206831 3.335993 2.149740 1.093207 2.355499 8 H 2.186143 3.309969 2.109453 1.098033 2.888018 9 H 3.532711 3.822048 1.085800 2.217204 4.220656 10 H 2.211072 1.087964 3.832252 3.547947 2.493147 11 C 2.895222 2.400386 1.418726 2.519822 3.848745 12 H 3.980629 3.366685 2.188051 3.498900 4.930802 13 C 2.494996 1.387405 2.427552 2.926559 3.388346 14 H 3.463877 2.135381 3.411549 4.014318 4.283303 15 O 3.233083 3.618523 3.737584 3.290197 2.669474 16 C 3.246002 2.943602 2.361285 2.952244 3.445109 17 C 2.885247 2.181221 3.076731 3.305708 2.937644 18 H 4.109307 3.656687 2.603654 3.616439 4.453781 19 H 3.625890 2.523143 3.814424 4.209072 3.743218 20 C 2.926328 2.807796 3.864934 3.529556 2.415611 21 O 3.418488 3.284898 4.892268 4.361183 2.682310 22 C 3.491366 3.755462 2.951050 3.003766 3.344738 23 O 4.343523 4.807140 3.424242 3.505257 4.212162 6 7 8 9 10 6 H 0.000000 7 H 2.914495 0.000000 8 H 2.283937 1.739524 0.000000 9 H 4.194538 2.501193 2.579312 0.000000 10 H 2.548298 4.212487 4.233865 4.901377 0.000000 11 C 3.402397 3.403782 2.979827 2.174470 3.392116 12 H 4.432856 4.319088 3.840952 2.522703 4.267934 13 C 2.906914 3.855729 3.487378 3.408141 2.151394 14 H 3.756598 4.935908 4.530604 4.303579 2.463356 15 O 4.251399 2.744573 4.297932 4.195360 4.038142 16 C 4.306677 2.975600 3.996121 2.770548 3.685904 17 C 3.895464 3.508608 4.368700 3.825862 2.574132 18 H 5.110134 3.707938 4.550127 2.715398 4.432501 19 H 4.513919 4.538286 5.220153 4.574599 2.614674 20 C 3.913438 3.395756 4.578629 4.581613 2.953247 21 O 4.206469 4.256057 5.323075 5.688401 3.032958 22 C 4.559751 2.488812 4.010830 3.140122 4.451755 23 O 5.341667 2.756966 4.332777 3.238673 5.578781 11 12 13 14 15 11 C 0.000000 12 H 1.087009 0.000000 13 C 1.404326 2.148055 0.000000 14 H 2.171712 2.479811 1.088229 0.000000 15 O 4.571628 5.437482 4.519927 5.347014 0.000000 16 C 2.838759 3.434219 3.111371 3.821313 2.325818 17 C 3.143733 3.876967 2.742221 3.287200 2.350548 18 H 2.886851 3.135014 3.431551 3.984265 3.306486 19 H 3.505892 4.061097 2.860346 3.034507 3.312271 20 C 4.278251 5.155868 3.834040 4.484236 1.387288 21 O 5.187852 6.099866 4.492685 5.019501 2.259261 22 C 3.906174 4.603759 4.244823 5.094464 1.403053 23 O 4.584349 5.169221 5.179248 6.069528 2.269081 16 17 18 19 20 16 C 0.000000 17 C 1.422342 0.000000 18 H 1.079380 2.240923 0.000000 19 H 2.225801 1.078802 2.690064 0.000000 20 C 2.316134 1.494075 3.329321 2.241607 0.000000 21 O 3.493581 2.440659 4.479674 2.841751 1.202221 22 C 1.468892 2.341345 2.208698 3.320286 2.270137 23 O 2.431238 3.519295 2.807585 4.465435 3.403153 21 22 23 21 O 0.000000 22 C 3.408367 0.000000 23 O 4.473145 1.201630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946979 -0.762395 1.424492 2 6 0 1.308017 -1.370454 0.074901 3 6 0 1.464734 1.372307 0.132790 4 6 0 1.008673 0.793396 1.446926 5 1 0 -0.030221 -1.125232 1.757815 6 1 0 1.674932 -1.159198 2.142654 7 1 0 0.051730 1.228814 1.746547 8 1 0 1.724692 1.123166 2.211285 9 1 0 1.392956 2.450319 0.024628 10 1 0 1.153840 -2.445184 0.005242 11 6 0 2.394326 0.642741 -0.652306 12 1 0 2.994151 1.134597 -1.413802 13 6 0 2.309121 -0.758932 -0.665858 14 1 0 2.822973 -1.339247 -1.429686 15 8 0 -2.013462 0.029401 0.394117 16 6 0 -0.400885 0.692550 -1.145123 17 6 0 -0.393317 -0.729695 -1.130344 18 1 0 -0.087160 1.330399 -1.957396 19 1 0 -0.161926 -1.358563 -1.975801 20 6 0 -1.476835 -1.115482 -0.176710 21 8 0 -1.867318 -2.209831 0.131929 22 6 0 -1.455451 1.153866 -0.232587 23 8 0 -1.840237 2.262022 0.027883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1991347 0.8708459 0.6680641 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4285481636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.013224 0.012090 -0.007166 Ang= -2.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.677114703 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 -0.000454068 -0.002049101 0.000352768 2 6 -0.012736560 -0.002958599 -0.005441256 3 6 0.020049472 -0.010875575 0.005113601 4 6 -0.001227691 -0.000999444 -0.000632348 5 1 -0.000193823 0.000008646 0.002312092 6 1 -0.000117002 -0.000536809 -0.000022822 7 1 -0.000411946 0.000286304 0.000084503 8 1 0.000362511 -0.000368486 0.000683379 9 1 0.000960151 0.000865862 -0.000663485 10 1 0.001357794 0.000603406 -0.000379263 11 6 -0.011860277 0.001009603 -0.008420606 12 1 -0.001499026 0.002316276 0.000023906 13 6 0.006356259 0.007555480 0.000871379 14 1 0.000598755 0.002793661 0.002381491 15 8 0.000065506 0.000778411 0.000655149 16 6 0.004445130 -0.008756226 0.005010387 17 6 -0.014059815 0.017637405 0.002765583 18 1 0.000839343 -0.000162353 -0.000516378 19 1 0.000439157 -0.002150547 -0.000000786 20 6 0.006639851 -0.005790615 -0.002772536 21 8 0.000135842 -0.001679625 -0.000351021 22 6 0.001251178 0.000480229 -0.000671814 23 8 -0.000940741 0.001992097 -0.000381923 ------------------------------------------------------------------- Cartesian Forces: Max 0.020049472 RMS 0.005161398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018928038 RMS 0.002422887 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02708 -0.00297 0.00250 0.00407 0.00955 Eigenvalues --- 0.01158 0.01270 0.01695 0.01990 0.02231 Eigenvalues --- 0.02532 0.02677 0.02919 0.03089 0.03287 Eigenvalues --- 0.03629 0.03819 0.04180 0.04210 0.04370 Eigenvalues --- 0.04525 0.04684 0.04794 0.05106 0.05688 Eigenvalues --- 0.06664 0.06953 0.07120 0.07153 0.07815 Eigenvalues --- 0.08093 0.08874 0.10268 0.10610 0.11861 Eigenvalues --- 0.13027 0.14628 0.17165 0.18403 0.20006 Eigenvalues --- 0.20630 0.23108 0.24204 0.24721 0.25671 Eigenvalues --- 0.26053 0.27391 0.28342 0.28660 0.28933 Eigenvalues --- 0.29056 0.29250 0.29446 0.29458 0.29545 Eigenvalues --- 0.29740 0.29892 0.34120 0.36229 0.37640 Eigenvalues --- 0.41959 0.75046 0.75931 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D85 D44 1 0.53374 0.51844 0.18539 -0.17737 -0.15897 D86 D80 D67 D71 D79 1 -0.15352 0.15150 0.13261 -0.12954 0.12703 RFO step: Lambda0=4.202782250D-04 Lambda=-6.08657042D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08165814 RMS(Int)= 0.00294022 Iteration 2 RMS(Cart)= 0.00359390 RMS(Int)= 0.00098761 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00098760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87926 -0.00200 0.00000 -0.02464 -0.02402 2.85525 R2 2.94264 -0.00083 0.00000 0.00267 0.00193 2.94457 R3 2.06808 -0.00148 0.00000 0.00553 0.00553 2.07362 R4 2.07278 0.00022 0.00000 0.00294 0.00294 2.07572 R5 2.05595 -0.00030 0.00000 -0.00056 -0.00056 2.05540 R6 2.62182 0.00893 0.00000 0.00578 0.00656 2.62838 R7 4.12191 -0.00097 0.00000 0.06654 0.06788 4.18979 R8 2.84721 0.00352 0.00000 0.01693 0.01573 2.86294 R9 2.05186 0.00083 0.00000 0.00685 0.00685 2.05872 R10 2.68100 -0.01893 0.00000 -0.10831 -0.10822 2.57278 R11 4.46218 -0.00271 0.00000 0.09724 0.09581 4.55799 R12 2.06586 0.00029 0.00000 0.00085 0.00085 2.06671 R13 2.07498 0.00035 0.00000 0.00113 0.00113 2.07611 R14 2.05415 0.00026 0.00000 0.00261 0.00261 2.05676 R15 2.65379 -0.00671 0.00000 0.03765 0.03853 2.69232 R16 2.05646 -0.00011 0.00000 -0.00157 -0.00157 2.05489 R17 2.62159 0.00121 0.00000 0.02503 0.02440 2.64599 R18 2.65139 0.00114 0.00000 0.02440 0.02363 2.67502 R19 2.68784 -0.00982 0.00000 -0.09058 -0.08968 2.59816 R20 2.03973 0.00049 0.00000 0.00116 0.00116 2.04089 R21 2.77580 0.00046 0.00000 0.00120 0.00129 2.77710 R22 2.03864 0.00132 0.00000 0.00835 0.00835 2.04699 R23 2.82339 -0.00242 0.00000 -0.03027 -0.02983 2.79357 R24 2.27187 0.00166 0.00000 0.00108 0.00108 2.27295 R25 2.27075 0.00222 0.00000 0.00337 0.00337 2.27413 A1 1.98461 -0.00439 0.00000 -0.01320 -0.01440 1.97021 A2 1.92736 0.00164 0.00000 0.01180 0.01283 1.94018 A3 1.85283 0.00139 0.00000 -0.01432 -0.01456 1.83827 A4 1.94146 0.00144 0.00000 0.01117 0.01092 1.95239 A5 1.90256 0.00136 0.00000 0.00625 0.00698 1.90954 A6 1.84756 -0.00123 0.00000 -0.00227 -0.00244 1.84512 A7 2.00134 -0.00017 0.00000 0.03606 0.03589 2.03723 A8 2.05783 0.00022 0.00000 0.01827 0.01745 2.07527 A9 1.75929 0.00365 0.00000 0.00698 0.00830 1.76758 A10 2.09841 0.00002 0.00000 -0.03046 -0.03104 2.06737 A11 1.71558 0.00013 0.00000 -0.01119 -0.01200 1.70357 A12 1.70956 -0.00374 0.00000 -0.04079 -0.04147 1.66808 A13 2.03571 -0.00018 0.00000 0.00681 0.00661 2.04232 A14 2.07534 0.00229 0.00000 0.04611 0.04531 2.12065 A15 1.69337 0.00130 0.00000 0.01115 0.01095 1.70432 A16 2.09294 -0.00238 0.00000 -0.02319 -0.02495 2.06799 A17 1.75145 -0.00071 0.00000 -0.01489 -0.01439 1.73706 A18 1.64102 0.00017 0.00000 -0.06465 -0.06550 1.57552 A19 1.96418 0.00062 0.00000 0.00361 0.00077 1.96495 A20 1.94680 -0.00055 0.00000 -0.00149 -0.00079 1.94602 A21 1.91338 0.00004 0.00000 0.00285 0.00379 1.91717 A22 1.92941 0.00049 0.00000 -0.00772 -0.00730 1.92211 A23 1.86960 -0.00086 0.00000 0.00679 0.00816 1.87776 A24 1.83424 0.00020 0.00000 -0.00408 -0.00450 1.82974 A25 2.11361 -0.00384 0.00000 -0.02038 -0.02063 2.09297 A26 2.07015 0.00252 0.00000 0.01567 0.01379 2.08393 A27 2.06957 0.00144 0.00000 0.02079 0.02065 2.09022 A28 2.06981 -0.00188 0.00000 -0.01951 -0.01998 2.04983 A29 2.07194 0.00449 0.00000 0.03116 0.03129 2.10323 A30 2.10643 -0.00260 0.00000 -0.00565 -0.00553 2.10090 A31 1.90051 -0.00047 0.00000 -0.00458 -0.00538 1.89513 A32 1.85254 -0.00033 0.00000 -0.03525 -0.03799 1.81455 A33 1.57831 -0.00123 0.00000 -0.01257 -0.01106 1.56725 A34 1.71187 0.00231 0.00000 -0.03585 -0.03501 1.67686 A35 2.21077 0.00063 0.00000 0.02027 0.01869 2.22946 A36 1.88746 -0.00052 0.00000 0.00004 -0.00039 1.88707 A37 2.08356 -0.00032 0.00000 0.01918 0.01754 2.10110 A38 1.87930 0.00053 0.00000 0.04311 0.03954 1.91884 A39 1.66543 -0.00015 0.00000 -0.08262 -0.08075 1.58468 A40 1.70835 -0.00007 0.00000 0.04928 0.04657 1.75492 A41 2.18449 -0.00153 0.00000 0.01715 0.01733 2.20181 A42 1.83482 0.00477 0.00000 0.04866 0.04819 1.88301 A43 2.10047 -0.00354 0.00000 -0.06709 -0.06691 2.03356 A44 1.90717 -0.00302 0.00000 -0.03412 -0.03374 1.87343 A45 2.11758 0.00198 0.00000 0.02149 0.02111 2.13870 A46 2.25810 0.00103 0.00000 0.01198 0.01165 2.26975 A47 1.88738 -0.00082 0.00000 -0.01532 -0.01543 1.87195 A48 2.11171 0.00067 0.00000 0.00487 0.00491 2.11662 A49 2.28390 0.00017 0.00000 0.01056 0.01062 2.29452 D1 -3.01781 -0.00048 0.00000 0.07430 0.07519 -2.94262 D2 0.63907 -0.00063 0.00000 0.03872 0.03926 0.67833 D3 -1.19512 0.00153 0.00000 0.07651 0.07754 -1.11758 D4 -0.82119 -0.00063 0.00000 0.08858 0.08895 -0.73223 D5 2.83569 -0.00078 0.00000 0.05300 0.05303 2.88872 D6 1.00150 0.00138 0.00000 0.09079 0.09131 1.09281 D7 1.17372 -0.00052 0.00000 0.08393 0.08434 1.25806 D8 -1.45259 -0.00067 0.00000 0.04834 0.04842 -1.40417 D9 2.99641 0.00149 0.00000 0.08613 0.08670 3.08311 D10 -0.03674 -0.00090 0.00000 -0.10553 -0.10433 -0.14107 D11 2.14348 -0.00020 0.00000 -0.11416 -0.11404 2.02944 D12 -2.11550 -0.00025 0.00000 -0.11829 -0.11770 -2.23320 D13 -2.22587 -0.00082 0.00000 -0.12011 -0.11908 -2.34495 D14 -0.04566 -0.00012 0.00000 -0.12875 -0.12878 -0.17444 D15 1.97855 -0.00017 0.00000 -0.13288 -0.13245 1.84610 D16 2.02652 -0.00097 0.00000 -0.12756 -0.12680 1.89972 D17 -2.07646 -0.00027 0.00000 -0.13620 -0.13651 -2.21296 D18 -0.05225 -0.00032 0.00000 -0.14033 -0.14017 -0.19242 D19 -0.65268 -0.00157 0.00000 0.01129 0.01086 -0.64182 D20 2.76796 -0.00118 0.00000 -0.01109 -0.01177 2.75619 D21 3.03377 -0.00168 0.00000 -0.04758 -0.04636 2.98740 D22 0.17122 -0.00128 0.00000 -0.06996 -0.06899 0.10223 D23 1.21030 0.00054 0.00000 0.00078 0.00068 1.21099 D24 -1.65224 0.00094 0.00000 -0.02160 -0.02194 -1.67419 D25 1.07164 0.00199 0.00000 0.10586 0.10746 1.17910 D26 -2.94964 0.00042 0.00000 0.10105 0.10138 -2.84826 D27 -0.82554 -0.00327 0.00000 0.02347 0.02239 -0.80315 D28 3.11727 0.00281 0.00000 0.14235 0.14386 -3.02205 D29 -0.90401 0.00123 0.00000 0.13754 0.13778 -0.76623 D30 1.22009 -0.00246 0.00000 0.05996 0.05879 1.27888 D31 -1.03168 0.00189 0.00000 0.09707 0.09937 -0.93231 D32 1.23023 0.00032 0.00000 0.09226 0.09329 1.32352 D33 -2.92886 -0.00337 0.00000 0.01468 0.01430 -2.91456 D34 2.98933 -0.00008 0.00000 0.05288 0.05183 3.04116 D35 0.79963 -0.00020 0.00000 0.05811 0.05792 0.85755 D36 -1.18973 -0.00022 0.00000 0.06310 0.06249 -1.12724 D37 -0.56910 -0.00135 0.00000 0.12108 0.12184 -0.44726 D38 -2.75880 -0.00147 0.00000 0.12631 0.12793 -2.63087 D39 1.53503 -0.00149 0.00000 0.13130 0.13250 1.66752 D40 1.15104 0.00008 0.00000 0.06202 0.06052 1.21156 D41 -1.03866 -0.00005 0.00000 0.06726 0.06661 -0.97205 D42 -3.02802 -0.00007 0.00000 0.07224 0.07118 -2.95684 D43 -2.78421 0.00145 0.00000 -0.00474 -0.00635 -2.79055 D44 0.62119 0.00072 0.00000 -0.07763 -0.07816 0.54303 D45 -0.07334 0.00071 0.00000 0.07374 0.07263 -0.00071 D46 -2.95113 -0.00001 0.00000 0.00084 0.00082 -2.95031 D47 1.74836 -0.00054 0.00000 0.01157 0.01377 1.76212 D48 -1.12943 -0.00127 0.00000 -0.06132 -0.05805 -1.18748 D49 -1.10798 0.00007 0.00000 0.10459 0.10392 -1.00406 D50 2.93072 -0.00006 0.00000 0.09614 0.09628 3.02700 D51 0.84026 0.00027 0.00000 0.08202 0.08276 0.92301 D52 3.10180 0.00007 0.00000 0.09799 0.09756 -3.08383 D53 0.85732 -0.00006 0.00000 0.08954 0.08992 0.94723 D54 -1.23315 0.00027 0.00000 0.07542 0.07640 -1.15675 D55 0.98288 0.00263 0.00000 0.14148 0.13997 1.12285 D56 -1.26161 0.00250 0.00000 0.13303 0.13234 -1.12927 D57 2.93111 0.00283 0.00000 0.11891 0.11881 3.04993 D58 0.01498 -0.00029 0.00000 0.00274 0.00319 0.01817 D59 2.87183 0.00048 0.00000 0.03159 0.03188 2.90370 D60 -2.86954 -0.00018 0.00000 -0.06200 -0.06220 -2.93174 D61 -0.01269 0.00058 0.00000 -0.03316 -0.03352 -0.04621 D62 0.11386 0.00063 0.00000 0.04849 0.04769 0.16155 D63 -3.05325 0.00036 0.00000 0.02404 0.02332 -3.02993 D64 -0.11373 -0.00016 0.00000 -0.03158 -0.03147 -0.14520 D65 3.04667 -0.00061 0.00000 -0.03765 -0.03695 3.00973 D66 0.01244 0.00123 0.00000 -0.11565 -0.11499 -0.10255 D67 -1.91145 0.00189 0.00000 -0.05082 -0.04923 -1.96067 D68 1.82069 0.00322 0.00000 -0.02660 -0.02486 1.79583 D69 1.81042 -0.00039 0.00000 -0.15217 -0.15319 1.65723 D70 -0.11346 0.00027 0.00000 -0.08734 -0.08743 -0.20089 D71 -2.66451 0.00160 0.00000 -0.06312 -0.06306 -2.72757 D72 -1.80988 -0.00102 0.00000 -0.06098 -0.06091 -1.87080 D73 2.54941 -0.00036 0.00000 0.00385 0.00485 2.55427 D74 -0.00163 0.00097 0.00000 0.02808 0.02922 0.02759 D75 -1.85015 -0.00092 0.00000 0.05353 0.05544 -1.79472 D76 1.27012 -0.00041 0.00000 0.06028 0.06155 1.33167 D77 0.06974 -0.00050 0.00000 0.00089 0.00079 0.07053 D78 -3.09317 0.00001 0.00000 0.00764 0.00690 -3.08627 D79 2.77346 -0.00076 0.00000 0.08517 0.08589 2.85935 D80 -0.38945 -0.00025 0.00000 0.09192 0.09201 -0.29745 D81 1.86543 0.00065 0.00000 0.02670 0.02671 1.89215 D82 -1.24796 0.00094 0.00000 0.05362 0.05346 -1.19450 D83 -0.06823 -0.00109 0.00000 -0.04828 -0.04900 -0.11723 D84 3.10157 -0.00080 0.00000 -0.02136 -0.02226 3.07931 D85 -2.65418 -0.00048 0.00000 -0.05773 -0.05716 -2.71134 D86 0.51562 -0.00019 0.00000 -0.03081 -0.03042 0.48520 Item Value Threshold Converged? Maximum Force 0.018928 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.311063 0.001800 NO RMS Displacement 0.081940 0.001200 NO Predicted change in Energy=-4.751420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302346 1.168021 1.283302 2 6 0 0.154169 0.854398 1.032074 3 6 0 -0.360246 3.538906 1.116838 4 6 0 -1.613203 2.693622 1.220874 5 1 0 -1.953012 0.590703 0.614401 6 1 0 -1.509391 0.794439 2.295281 7 1 0 -2.296075 2.930255 0.400034 8 1 0 -2.147754 3.002825 2.129521 9 1 0 -0.496515 4.609956 0.971469 10 1 0 0.408737 -0.190707 0.870909 11 6 0 0.838691 3.094386 1.584297 12 1 0 1.633529 3.805135 1.802612 13 6 0 1.124616 1.698854 1.560910 14 1 0 2.140155 1.342993 1.717379 15 8 0 -1.701382 1.996211 -1.955872 16 6 0 0.267204 2.908415 -1.125139 17 6 0 0.390213 1.540452 -1.062997 18 1 0 1.057157 3.644640 -1.106983 19 1 0 1.309919 0.976449 -1.159981 20 6 0 -0.815597 0.947639 -1.679391 21 8 0 -1.092431 -0.204519 -1.885790 22 6 0 -1.028203 3.223227 -1.743582 23 8 0 -1.534196 4.273309 -2.042761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510931 0.000000 3 C 2.556629 2.734665 0.000000 4 C 1.558200 2.557733 1.515002 0.000000 5 H 1.097311 2.164301 3.388399 2.214847 0.000000 6 H 1.098424 2.089670 3.200213 2.184497 1.750333 7 H 2.207515 3.272973 2.152138 1.093657 2.374268 8 H 2.190275 3.334513 2.123228 1.098631 2.855144 9 H 3.548735 3.811992 1.089427 2.231935 4.289904 10 H 2.223514 1.087668 3.815996 3.539784 2.500851 11 C 2.895775 2.406463 1.361457 2.510871 3.873336 12 H 3.980378 3.389555 2.125160 3.480683 4.960614 13 C 2.499799 1.390878 2.405786 2.932719 3.405242 14 H 3.474169 2.156968 3.381522 4.019753 4.305406 15 O 3.367102 3.697922 3.690542 3.253594 2.940251 16 C 3.360512 2.980827 2.411986 3.014273 3.650636 17 C 2.916946 2.217139 3.051014 3.249545 3.034203 18 H 4.173051 3.629932 2.639240 3.667994 4.620694 19 H 3.581935 2.481080 3.813075 4.142680 3.734160 20 C 3.010488 2.881177 3.839388 3.477955 2.585072 21 O 3.459924 3.345034 4.854390 4.280396 2.761147 22 C 3.668930 3.835834 2.954289 3.067688 3.653155 23 O 4.556233 4.898382 3.449720 3.626702 4.560428 6 7 8 9 10 6 H 0.000000 7 H 2.961848 0.000000 8 H 2.304767 1.737352 0.000000 9 H 4.163721 2.527123 2.578866 0.000000 10 H 2.584292 4.156697 4.279999 4.886303 0.000000 11 C 3.362848 3.355022 3.037187 2.110755 3.389044 12 H 4.380065 4.263147 3.879262 2.423968 4.281931 13 C 2.880150 3.816426 3.568202 3.383788 2.135187 14 H 3.735515 4.892334 4.616391 4.263972 2.463038 15 O 4.421925 2.603150 4.231189 4.105203 4.150410 16 C 4.395960 2.982788 4.053856 2.806114 3.689010 17 C 3.929766 3.359784 4.332664 3.787769 2.595620 18 H 5.127009 3.745078 4.599820 2.768699 4.363759 19 H 4.463236 4.387960 5.184836 4.583520 2.509760 20 C 4.037677 3.232118 4.528382 4.532266 3.049403 21 O 4.318927 4.062088 5.246283 5.630117 3.138963 22 C 4.737401 2.507673 4.037685 3.094707 4.533796 23 O 5.560734 2.889897 4.404375 3.205572 5.673791 11 12 13 14 15 11 C 0.000000 12 H 1.088390 0.000000 13 C 1.424713 2.180328 0.000000 14 H 2.186069 2.515169 1.087400 0.000000 15 O 4.493412 5.340415 4.521331 5.355079 0.000000 16 C 2.775289 3.353010 3.068070 3.746786 2.323265 17 C 3.102259 3.858282 2.729345 3.291167 2.319420 18 H 2.755630 2.970472 3.302769 3.800985 3.323773 19 H 3.498396 4.108910 2.821250 3.017093 3.277390 20 C 4.242270 5.127167 3.850753 4.520047 1.400200 21 O 5.162704 6.092002 4.518614 5.082051 2.284501 22 C 3.817941 4.472016 4.228239 5.054901 1.415558 23 O 4.491771 5.004054 5.165611 6.018826 2.284880 16 17 18 19 20 16 C 0.000000 17 C 1.374888 0.000000 18 H 1.079993 2.207795 0.000000 19 H 2.195668 1.083219 2.680660 0.000000 20 C 2.307443 1.478292 3.332968 2.188249 0.000000 21 O 3.481027 2.433135 4.476974 2.773584 1.202791 22 C 1.469577 2.303656 2.220715 3.294755 2.286399 23 O 2.439263 3.483073 2.825954 4.442699 3.421769 21 22 23 21 O 0.000000 22 C 3.431296 0.000000 23 O 4.502304 1.203416 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121115 -0.888370 1.368996 2 6 0 1.432553 -1.320241 -0.045008 3 6 0 1.388592 1.397495 0.255609 4 6 0 0.986815 0.657163 1.514860 5 1 0 0.240072 -1.413695 1.758726 6 1 0 1.968490 -1.239755 1.973164 7 1 0 -0.024928 0.945087 1.814129 8 1 0 1.632919 1.012471 2.329290 9 1 0 1.231470 2.475468 0.243858 10 1 0 1.351715 -2.383216 -0.260812 11 6 0 2.263544 0.859022 -0.637741 12 1 0 2.786111 1.503782 -1.341873 13 6 0 2.312539 -0.555200 -0.803215 14 1 0 2.832708 -0.991693 -1.652531 15 8 0 -2.003750 -0.043813 0.442002 16 6 0 -0.464213 0.708950 -1.126670 17 6 0 -0.397139 -0.664218 -1.111576 18 1 0 -0.127938 1.378677 -1.904339 19 1 0 -0.153371 -1.301422 -1.952951 20 6 0 -1.440542 -1.159698 -0.188995 21 8 0 -1.767621 -2.286413 0.076029 22 6 0 -1.518906 1.125357 -0.191852 23 8 0 -1.959053 2.211818 0.080330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1859751 0.8657077 0.6663238 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0830580366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999136 -0.031427 -0.010290 -0.025178 Ang= -4.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.676960008 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003141871 -0.000186063 0.000379208 2 6 0.007403638 -0.001539758 0.004981434 3 6 -0.015388708 0.008653108 -0.001519253 4 6 0.000857703 0.000118521 -0.003976640 5 1 0.001548877 0.001963831 0.001023643 6 1 -0.001223689 0.000422493 -0.000291719 7 1 -0.000719685 -0.000279697 0.000439046 8 1 0.001697786 -0.000274681 0.000307506 9 1 -0.002374938 -0.001323896 -0.000626822 10 1 -0.001871559 -0.000608012 0.000099623 11 6 0.019436981 -0.016893542 0.012109223 12 1 0.000983939 -0.000985297 -0.001909048 13 6 -0.006648529 0.009595694 -0.000294504 14 1 0.000067162 0.001102255 -0.000311663 15 8 0.000743498 -0.000307271 -0.003419313 16 6 -0.003029209 0.014560700 -0.003238486 17 6 0.011718189 -0.016955885 -0.006991304 18 1 -0.000407383 -0.000502729 -0.000647764 19 1 0.000281887 0.002060943 0.002284989 20 6 -0.007652710 0.003963836 0.003426843 21 8 -0.000105573 0.002607287 -0.001677072 22 6 -0.003312707 -0.001997439 -0.001318370 23 8 0.001136902 -0.003194399 0.001170443 ------------------------------------------------------------------- Cartesian Forces: Max 0.019436981 RMS 0.005714945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019878008 RMS 0.002411319 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02875 -0.00286 0.00261 0.00395 0.00955 Eigenvalues --- 0.01153 0.01268 0.01682 0.01967 0.02213 Eigenvalues --- 0.02531 0.02655 0.02888 0.03047 0.03279 Eigenvalues --- 0.03601 0.03816 0.04169 0.04242 0.04379 Eigenvalues --- 0.04552 0.04646 0.04812 0.05463 0.05606 Eigenvalues --- 0.06680 0.06981 0.07114 0.07150 0.07649 Eigenvalues --- 0.08052 0.08942 0.10246 0.10601 0.11873 Eigenvalues --- 0.12901 0.15104 0.17058 0.18473 0.19977 Eigenvalues --- 0.20667 0.23247 0.24171 0.24744 0.25683 Eigenvalues --- 0.26030 0.27383 0.28333 0.28655 0.28938 Eigenvalues --- 0.29056 0.29261 0.29448 0.29467 0.29549 Eigenvalues --- 0.29772 0.29896 0.34155 0.36994 0.37649 Eigenvalues --- 0.41593 0.75046 0.75964 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D85 D44 1 -0.53684 -0.53161 -0.18236 0.16914 0.16709 D80 D86 D71 D39 D79 1 -0.15955 0.14820 0.14058 -0.13595 -0.13559 RFO step: Lambda0=3.153752297D-04 Lambda=-5.76532071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09831362 RMS(Int)= 0.00363912 Iteration 2 RMS(Cart)= 0.00461617 RMS(Int)= 0.00108262 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00108260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85525 0.00288 0.00000 0.00192 0.00161 2.85686 R2 2.94457 -0.00152 0.00000 -0.00618 -0.00617 2.93840 R3 2.07362 -0.00258 0.00000 -0.01133 -0.01133 2.06229 R4 2.07572 -0.00018 0.00000 -0.00077 -0.00077 2.07495 R5 2.05540 0.00013 0.00000 -0.00172 -0.00172 2.05367 R6 2.62838 0.00041 0.00000 0.03378 0.03418 2.66256 R7 4.18979 0.00530 0.00000 -0.01041 -0.01132 4.17847 R8 2.86294 -0.00244 0.00000 -0.00494 -0.00486 2.85808 R9 2.05872 -0.00092 0.00000 -0.00546 -0.00546 2.05326 R10 2.57278 0.01988 0.00000 0.09485 0.09549 2.66827 R11 4.55799 0.00399 0.00000 0.05231 0.05261 4.61060 R12 2.06671 0.00006 0.00000 -0.00091 -0.00091 2.06581 R13 2.07611 -0.00065 0.00000 -0.00062 -0.00062 2.07549 R14 2.05676 -0.00031 0.00000 -0.00249 -0.00249 2.05427 R15 2.69232 -0.00922 0.00000 -0.10527 -0.10418 2.58814 R16 2.05489 -0.00034 0.00000 -0.00235 -0.00235 2.05254 R17 2.64599 -0.00157 0.00000 -0.01678 -0.01691 2.62908 R18 2.67502 -0.00179 0.00000 -0.02046 -0.02055 2.65447 R19 2.59816 0.01055 0.00000 0.09153 0.09070 2.68886 R20 2.04089 -0.00065 0.00000 -0.00240 -0.00240 2.03849 R21 2.77710 0.00147 0.00000 0.00423 0.00431 2.78141 R22 2.04699 -0.00104 0.00000 -0.00546 -0.00546 2.04153 R23 2.79357 0.00456 0.00000 0.02001 0.02001 2.81357 R24 2.27295 -0.00219 0.00000 -0.00291 -0.00291 2.27004 R25 2.27413 -0.00355 0.00000 -0.00360 -0.00360 2.27053 A1 1.97021 0.00093 0.00000 -0.01988 -0.02267 1.94754 A2 1.94018 0.00006 0.00000 0.00779 0.00887 1.94906 A3 1.83827 0.00024 0.00000 0.01155 0.01203 1.85031 A4 1.95239 -0.00073 0.00000 -0.00012 0.00019 1.95257 A5 1.90954 -0.00070 0.00000 -0.00287 -0.00145 1.90808 A6 1.84512 0.00017 0.00000 0.00576 0.00524 1.85037 A7 2.03723 -0.00047 0.00000 -0.01107 -0.01096 2.02627 A8 2.07527 -0.00079 0.00000 -0.02190 -0.02222 2.05305 A9 1.76758 -0.00104 0.00000 -0.01939 -0.02083 1.74675 A10 2.06737 0.00107 0.00000 0.01302 0.01245 2.07982 A11 1.70357 -0.00034 0.00000 -0.00276 -0.00180 1.70177 A12 1.66808 0.00183 0.00000 0.06438 0.06394 1.73202 A13 2.04232 -0.00087 0.00000 -0.04006 -0.04003 2.00229 A14 2.12065 -0.00205 0.00000 -0.01425 -0.01465 2.10599 A15 1.70432 0.00015 0.00000 -0.02195 -0.02179 1.68253 A16 2.06799 0.00290 0.00000 0.05482 0.05529 2.12328 A17 1.73706 -0.00098 0.00000 -0.00276 -0.00303 1.73403 A18 1.57552 0.00088 0.00000 0.02581 0.02407 1.59958 A19 1.96495 0.00078 0.00000 0.00926 0.00742 1.97238 A20 1.94602 0.00025 0.00000 0.00709 0.00732 1.95333 A21 1.91717 -0.00097 0.00000 -0.01192 -0.01120 1.90597 A22 1.92211 0.00006 0.00000 0.00714 0.00742 1.92953 A23 1.87776 -0.00058 0.00000 -0.01117 -0.01043 1.86733 A24 1.82974 0.00038 0.00000 -0.00214 -0.00236 1.82738 A25 2.09297 0.00209 0.00000 -0.01665 -0.01646 2.07651 A26 2.08393 -0.00248 0.00000 -0.01054 -0.01195 2.07198 A27 2.09022 0.00025 0.00000 0.01846 0.01829 2.10851 A28 2.04983 0.00363 0.00000 0.02429 0.02310 2.07293 A29 2.10323 -0.00092 0.00000 0.01647 0.01707 2.12031 A30 2.10090 -0.00257 0.00000 -0.03827 -0.03788 2.06302 A31 1.89513 0.00061 0.00000 0.01395 0.01309 1.90822 A32 1.81455 -0.00113 0.00000 -0.04038 -0.04441 1.77013 A33 1.56725 0.00018 0.00000 0.06686 0.06746 1.63471 A34 1.67686 0.00172 0.00000 -0.01948 -0.01736 1.65949 A35 2.22946 -0.00006 0.00000 -0.03351 -0.03261 2.19685 A36 1.88707 -0.00096 0.00000 -0.00548 -0.00601 1.88106 A37 2.10110 0.00081 0.00000 0.03468 0.03439 2.13549 A38 1.91884 -0.00126 0.00000 0.00177 -0.00183 1.91701 A39 1.58468 -0.00064 0.00000 -0.03331 -0.03176 1.55292 A40 1.75492 0.00282 0.00000 0.08288 0.08404 1.83895 A41 2.20181 0.00123 0.00000 -0.01215 -0.01240 2.18941 A42 1.88301 -0.00439 0.00000 -0.03479 -0.03432 1.84869 A43 2.03356 0.00314 0.00000 0.02521 0.02435 2.05791 A44 1.87343 0.00284 0.00000 0.02493 0.02392 1.89735 A45 2.13870 -0.00308 0.00000 -0.01613 -0.01603 2.12266 A46 2.26975 0.00032 0.00000 -0.00678 -0.00665 2.26310 A47 1.87195 0.00216 0.00000 0.01368 0.01300 1.88494 A48 2.11662 -0.00135 0.00000 -0.00688 -0.00659 2.11003 A49 2.29452 -0.00081 0.00000 -0.00692 -0.00658 2.28794 D1 -2.94262 0.00033 0.00000 0.05794 0.05893 -2.88370 D2 0.67833 0.00045 0.00000 0.09735 0.09736 0.77569 D3 -1.11758 -0.00083 0.00000 0.03990 0.04169 -1.07589 D4 -0.73223 0.00014 0.00000 0.04829 0.04838 -0.68385 D5 2.88872 0.00026 0.00000 0.08770 0.08681 2.97553 D6 1.09281 -0.00102 0.00000 0.03025 0.03114 1.12395 D7 1.25806 0.00051 0.00000 0.06503 0.06562 1.32368 D8 -1.40417 0.00062 0.00000 0.10444 0.10405 -1.30012 D9 3.08311 -0.00065 0.00000 0.04698 0.04838 3.13149 D10 -0.14107 -0.00020 0.00000 -0.11848 -0.11817 -0.25923 D11 2.02944 0.00067 0.00000 -0.09649 -0.09668 1.93276 D12 -2.23320 0.00069 0.00000 -0.10222 -0.10214 -2.33535 D13 -2.34495 -0.00043 0.00000 -0.11287 -0.11220 -2.45715 D14 -0.17444 0.00043 0.00000 -0.09089 -0.09071 -0.26515 D15 1.84610 0.00046 0.00000 -0.09661 -0.09617 1.74993 D16 1.89972 0.00022 0.00000 -0.11810 -0.11786 1.78186 D17 -2.21296 0.00109 0.00000 -0.09611 -0.09637 -2.30933 D18 -0.19242 0.00112 0.00000 -0.10183 -0.10183 -0.29425 D19 -0.64182 0.00067 0.00000 -0.01460 -0.01399 -0.65581 D20 2.75619 0.00040 0.00000 -0.01961 -0.01865 2.73754 D21 2.98740 0.00122 0.00000 0.03230 0.03245 3.01985 D22 0.10223 0.00095 0.00000 0.02730 0.02778 0.13001 D23 1.21099 0.00034 0.00000 -0.00423 -0.00666 1.20433 D24 -1.67419 0.00007 0.00000 -0.00923 -0.01133 -1.68551 D25 1.17910 -0.00123 0.00000 0.14123 0.14111 1.32021 D26 -2.84826 -0.00057 0.00000 0.11233 0.11232 -2.73594 D27 -0.80315 0.00281 0.00000 0.14014 0.13934 -0.66381 D28 -3.02205 -0.00211 0.00000 0.12359 0.12378 -2.89827 D29 -0.76623 -0.00146 0.00000 0.09469 0.09499 -0.67124 D30 1.27888 0.00193 0.00000 0.12249 0.12201 1.40089 D31 -0.93231 -0.00070 0.00000 0.14992 0.15100 -0.78131 D32 1.32352 -0.00004 0.00000 0.12102 0.12221 1.44573 D33 -2.91456 0.00335 0.00000 0.14883 0.14923 -2.76533 D34 3.04116 0.00050 0.00000 0.06031 0.06028 3.10144 D35 0.85755 -0.00045 0.00000 0.03868 0.03915 0.89670 D36 -1.12724 -0.00062 0.00000 0.04361 0.04384 -1.08339 D37 -0.44726 0.00103 0.00000 0.07263 0.07293 -0.37433 D38 -2.63087 0.00008 0.00000 0.05101 0.05180 -2.57908 D39 1.66752 -0.00009 0.00000 0.05593 0.05650 1.72402 D40 1.21156 0.00178 0.00000 0.08683 0.08527 1.29684 D41 -0.97205 0.00083 0.00000 0.06520 0.06414 -0.90791 D42 -2.95684 0.00067 0.00000 0.07013 0.06884 -2.88800 D43 -2.79055 -0.00077 0.00000 -0.03064 -0.03063 -2.82118 D44 0.54303 -0.00001 0.00000 0.01895 0.01913 0.56216 D45 -0.00071 -0.00098 0.00000 -0.03654 -0.03645 -0.03716 D46 -2.95031 -0.00021 0.00000 0.01306 0.01331 -2.93701 D47 1.76212 -0.00129 0.00000 -0.01936 -0.01820 1.74392 D48 -1.18748 -0.00052 0.00000 0.03024 0.03155 -1.15593 D49 -1.00406 -0.00049 0.00000 0.10603 0.10597 -0.89810 D50 3.02700 -0.00026 0.00000 0.12793 0.12878 -3.12741 D51 0.92301 -0.00121 0.00000 0.08601 0.08670 1.00971 D52 -3.08383 0.00062 0.00000 0.15439 0.15376 -2.93007 D53 0.94723 0.00085 0.00000 0.17629 0.17657 1.12380 D54 -1.15675 -0.00010 0.00000 0.13437 0.13449 -1.02226 D55 1.12285 -0.00241 0.00000 0.09379 0.09279 1.21564 D56 -1.12927 -0.00219 0.00000 0.11570 0.11560 -1.01367 D57 3.04993 -0.00313 0.00000 0.07377 0.07352 3.12345 D58 0.01817 -0.00034 0.00000 -0.04977 -0.04998 -0.03182 D59 2.90370 0.00018 0.00000 -0.03636 -0.03737 2.86634 D60 -2.93174 0.00022 0.00000 0.00365 0.00466 -2.92708 D61 -0.04621 0.00074 0.00000 0.01706 0.01728 -0.02893 D62 0.16155 -0.00135 0.00000 -0.06832 -0.07016 0.09139 D63 -3.02993 0.00027 0.00000 -0.02993 -0.03225 -3.06218 D64 -0.14520 0.00111 0.00000 0.05909 0.05985 -0.08535 D65 3.00973 0.00082 0.00000 0.06750 0.06905 3.07878 D66 -0.10255 -0.00004 0.00000 -0.13728 -0.13528 -0.23783 D67 -1.96067 0.00121 0.00000 -0.08584 -0.08359 -2.04426 D68 1.79583 0.00048 0.00000 -0.05741 -0.05590 1.73993 D69 1.65723 -0.00077 0.00000 -0.09576 -0.09579 1.56144 D70 -0.20089 0.00048 0.00000 -0.04432 -0.04410 -0.24499 D71 -2.72757 -0.00025 0.00000 -0.01589 -0.01642 -2.74399 D72 -1.87080 -0.00120 0.00000 -0.09863 -0.09819 -1.96898 D73 2.55427 0.00005 0.00000 -0.04719 -0.04649 2.50777 D74 0.02759 -0.00068 0.00000 -0.01876 -0.01881 0.00877 D75 -1.79472 0.00039 0.00000 0.02659 0.02993 -1.76479 D76 1.33167 0.00072 0.00000 0.01702 0.01948 1.35115 D77 0.07053 -0.00039 0.00000 -0.02518 -0.02496 0.04557 D78 -3.08627 -0.00005 0.00000 -0.03475 -0.03540 -3.12167 D79 2.85935 -0.00096 0.00000 -0.04482 -0.04438 2.81497 D80 -0.29745 -0.00063 0.00000 -0.05438 -0.05483 -0.35228 D81 1.89215 -0.00032 0.00000 0.08216 0.07807 1.97022 D82 -1.19450 -0.00197 0.00000 0.04013 0.03638 -1.15812 D83 -0.11723 0.00140 0.00000 0.05584 0.05622 -0.06102 D84 3.07931 -0.00026 0.00000 0.01380 0.01452 3.09383 D85 -2.71134 0.00118 0.00000 0.09346 0.09406 -2.61728 D86 0.48520 -0.00048 0.00000 0.05143 0.05237 0.53757 Item Value Threshold Converged? Maximum Force 0.019878 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.485901 0.001800 NO RMS Displacement 0.097889 0.001200 NO Predicted change in Energy=-4.378995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244621 1.112439 1.331243 2 6 0 0.219478 0.860399 1.051271 3 6 0 -0.396716 3.515631 1.108892 4 6 0 -1.609938 2.613901 1.158121 5 1 0 -1.886882 0.465879 0.730885 6 1 0 -1.408559 0.816695 2.375898 7 1 0 -2.247786 2.780753 0.286143 8 1 0 -2.216932 2.939003 2.013770 9 1 0 -0.618329 4.567254 0.949083 10 1 0 0.506459 -0.177528 0.905030 11 6 0 0.837707 3.092056 1.647868 12 1 0 1.596116 3.836785 1.875743 13 6 0 1.154152 1.760377 1.600455 14 1 0 2.187601 1.472024 1.769489 15 8 0 -1.712899 2.137834 -2.023985 16 6 0 0.301035 2.909875 -1.149195 17 6 0 0.322594 1.489591 -1.065962 18 1 0 1.163681 3.557288 -1.130756 19 1 0 1.197805 0.868091 -1.187864 20 6 0 -0.952704 1.025166 -1.678076 21 8 0 -1.349559 -0.092573 -1.868274 22 6 0 -0.965683 3.303457 -1.787069 23 8 0 -1.401979 4.385212 -2.075308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511785 0.000000 3 C 2.558068 2.726402 0.000000 4 C 1.554933 2.536325 1.512431 0.000000 5 H 1.091315 2.166805 3.415328 2.207538 0.000000 6 H 1.098019 2.099298 3.148553 2.180248 1.748694 7 H 2.209491 3.218785 2.154860 1.093178 2.384678 8 H 2.178891 3.344113 2.112934 1.098302 2.805542 9 H 3.531860 3.801728 1.086537 2.200585 4.298618 10 H 2.216293 1.086756 3.807454 3.512160 2.484427 11 C 2.890541 2.391324 1.411989 2.541545 3.893719 12 H 3.973453 3.381384 2.159301 3.505597 4.980460 13 C 2.499282 1.408964 2.393270 2.926492 3.417567 14 H 3.478722 2.182528 3.360269 4.012350 4.323474 15 O 3.539530 3.850080 3.666821 3.219168 3.227230 16 C 3.431093 3.008164 2.439827 3.010503 3.780846 17 C 2.888771 2.211151 3.058143 3.153617 3.026290 18 H 4.223581 3.595270 2.729944 3.717781 4.725299 19 H 3.517250 2.443544 3.850591 4.054000 3.654950 20 C 3.024704 2.974978 3.778720 3.316632 2.643593 21 O 3.420523 3.448735 4.773946 4.068399 2.712234 22 C 3.821287 3.928016 2.958941 3.092684 3.903914 23 O 4.726563 4.982863 3.450486 3.692676 4.844690 6 7 8 9 10 6 H 0.000000 7 H 2.988127 0.000000 8 H 2.299737 1.735134 0.000000 9 H 4.089860 2.507231 2.517994 0.000000 10 H 2.611365 4.089049 4.284732 4.876479 0.000000 11 C 3.279178 3.386957 3.080281 2.187362 3.369231 12 H 4.289426 4.291575 3.919745 2.509193 4.271340 13 C 2.838898 3.787053 3.595024 3.382977 2.158379 14 H 3.705341 4.856516 4.648829 4.257553 2.508894 15 O 4.604020 2.456855 4.147214 3.992405 4.343453 16 C 4.441891 2.928030 4.042939 2.827527 3.714040 17 C 3.911021 3.178387 4.246733 3.797072 2.588031 18 H 5.140417 3.774747 4.658204 2.919130 4.304093 19 H 4.415447 4.207502 5.118551 4.642057 2.439566 20 C 4.084846 2.935554 4.346351 4.422687 3.201260 21 O 4.340881 3.701936 5.001305 5.494196 3.338149 22 C 4.869334 2.493033 4.018062 3.033870 4.640243 23 O 5.705050 2.977604 4.413188 3.129567 5.774353 11 12 13 14 15 11 C 0.000000 12 H 1.087075 0.000000 13 C 1.369582 2.140697 0.000000 14 H 2.112228 2.439926 1.086156 0.000000 15 O 4.571503 5.389238 4.636704 5.481573 0.000000 16 C 2.853905 3.418574 3.099957 3.761019 2.327495 17 C 3.193449 3.973010 2.806171 3.393869 2.341209 18 H 2.836098 3.050271 3.269326 3.715933 3.329777 19 H 3.621750 4.284563 2.927935 3.176534 3.283831 20 C 4.305754 5.199165 3.965873 4.684752 1.391251 21 O 5.223912 6.175315 4.661982 5.309688 2.265166 22 C 3.885319 4.501493 4.283704 5.093766 1.404684 23 O 4.533265 4.990005 5.189875 6.012837 2.269364 16 17 18 19 20 16 C 0.000000 17 C 1.422884 0.000000 18 H 1.078722 2.233158 0.000000 19 H 2.230375 1.080332 2.690020 0.000000 20 C 2.324587 1.488878 3.345189 2.211259 0.000000 21 O 3.500889 2.437835 4.492415 2.806224 1.201253 22 C 1.471857 2.338752 2.242625 3.312210 2.280934 23 O 2.436096 3.518175 2.856615 4.462799 3.413144 21 22 23 21 O 0.000000 22 C 3.418622 0.000000 23 O 4.482875 1.201512 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246533 -1.021305 1.248328 2 6 0 1.574738 -1.224881 -0.213292 3 6 0 1.272586 1.405117 0.438692 4 6 0 0.880057 0.459094 1.551530 5 1 0 0.470423 -1.709819 1.586810 6 1 0 2.154578 -1.291828 1.803229 7 1 0 -0.178560 0.575081 1.798339 8 1 0 1.414071 0.785927 2.453903 9 1 0 0.993930 2.442159 0.604398 10 1 0 1.597283 -2.254859 -0.559232 11 6 0 2.270368 1.045801 -0.493528 12 1 0 2.745660 1.825727 -1.083057 13 6 0 2.407803 -0.273490 -0.834612 14 1 0 2.981046 -0.516554 -1.724583 15 8 0 -2.063634 -0.115411 0.382058 16 6 0 -0.502335 0.759586 -1.105879 17 6 0 -0.356838 -0.655687 -1.126651 18 1 0 -0.174397 1.440082 -1.875960 19 1 0 -0.098798 -1.246298 -1.993664 20 6 0 -1.399992 -1.187074 -0.206752 21 8 0 -1.682847 -2.324482 0.056507 22 6 0 -1.602376 1.084746 -0.183630 23 8 0 -2.084580 2.139760 0.129509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018367 0.8430752 0.6525691 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.9346434262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998947 -0.037499 0.004847 -0.025971 Ang= -5.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.674578743 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702571 0.002845212 0.003168308 2 6 0.005855021 0.001085279 -0.000530222 3 6 0.009823545 -0.006608229 0.001461643 4 6 -0.000446836 0.000026806 0.001536265 5 1 0.000119973 -0.000113647 -0.001868336 6 1 -0.001127113 0.000159609 0.000328733 7 1 -0.000593338 -0.000047353 0.000490193 8 1 0.000249824 0.000007950 0.000556305 9 1 0.003896414 0.001253850 0.000588348 10 1 0.000525178 -0.000404045 0.000903948 11 6 -0.022842732 0.033199644 -0.007448564 12 1 0.000685903 -0.000181629 0.000385422 13 6 0.001352435 -0.027413090 -0.005320707 14 1 0.000240394 -0.004183713 0.000026986 15 8 -0.001228510 -0.000017017 0.000347704 16 6 -0.003917688 -0.020345585 0.006560870 17 6 0.001843139 0.017844703 -0.000561137 18 1 -0.001305404 0.002494261 -0.000390194 19 1 0.000996012 0.000495965 -0.000621036 20 6 0.002456321 0.000015643 0.001300189 21 8 -0.000776993 -0.002542970 -0.000534289 22 6 0.004076772 0.000138633 0.000514555 23 8 -0.000584887 0.002289722 -0.000894986 ------------------------------------------------------------------- Cartesian Forces: Max 0.033199644 RMS 0.007169765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024868725 RMS 0.003023091 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02865 -0.00609 0.00261 0.00369 0.00965 Eigenvalues --- 0.01156 0.01298 0.01692 0.01991 0.02229 Eigenvalues --- 0.02539 0.02679 0.02923 0.03061 0.03362 Eigenvalues --- 0.03633 0.03832 0.04172 0.04241 0.04393 Eigenvalues --- 0.04541 0.04680 0.04842 0.05661 0.05770 Eigenvalues --- 0.06739 0.07008 0.07110 0.07207 0.07805 Eigenvalues --- 0.08086 0.09117 0.10264 0.10626 0.11956 Eigenvalues --- 0.13052 0.15772 0.17078 0.18993 0.20025 Eigenvalues --- 0.21272 0.23715 0.24598 0.24983 0.25556 Eigenvalues --- 0.26064 0.27406 0.28362 0.28646 0.28938 Eigenvalues --- 0.29057 0.29261 0.29450 0.29474 0.29574 Eigenvalues --- 0.29782 0.29900 0.34173 0.37297 0.37769 Eigenvalues --- 0.41940 0.75050 0.75990 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D85 D44 1 -0.53781 -0.53591 -0.18364 0.17011 0.16706 D80 D86 D79 D71 D39 1 -0.16033 0.14788 -0.13591 0.13559 -0.13380 RFO step: Lambda0=2.723503026D-05 Lambda=-8.18985412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09730144 RMS(Int)= 0.00363138 Iteration 2 RMS(Cart)= 0.00458276 RMS(Int)= 0.00103935 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00103933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85686 0.00226 0.00000 0.00739 0.00806 2.86491 R2 2.93840 0.00117 0.00000 -0.00478 -0.00403 2.93437 R3 2.06229 0.00102 0.00000 -0.00062 -0.00062 2.06167 R4 2.07495 0.00044 0.00000 -0.00180 -0.00180 2.07316 R5 2.05367 0.00040 0.00000 0.00283 0.00283 2.05650 R6 2.66256 -0.01154 0.00000 -0.04978 -0.05049 2.61206 R7 4.17847 -0.00108 0.00000 0.02172 0.02108 4.19955 R8 2.85808 0.00072 0.00000 0.01205 0.01219 2.87027 R9 2.05326 0.00033 0.00000 0.00208 0.00208 2.05533 R10 2.66827 -0.01771 0.00000 -0.08097 -0.08077 2.58750 R11 4.61060 -0.00252 0.00000 -0.01719 -0.01680 4.59380 R12 2.06581 -0.00005 0.00000 0.00140 0.00140 2.06721 R13 2.07549 0.00030 0.00000 0.00046 0.00046 2.07595 R14 2.05427 0.00043 0.00000 0.00204 0.00204 2.05631 R15 2.58814 0.02487 0.00000 0.17074 0.17013 2.75826 R16 2.05254 0.00134 0.00000 0.00534 0.00534 2.05788 R17 2.62908 -0.00038 0.00000 0.00602 0.00571 2.63480 R18 2.65447 -0.00028 0.00000 0.00994 0.01040 2.66487 R19 2.68886 -0.01186 0.00000 -0.11092 -0.11123 2.57763 R20 2.03849 0.00045 0.00000 0.00468 0.00468 2.04317 R21 2.78141 -0.00146 0.00000 -0.01372 -0.01312 2.76829 R22 2.04153 0.00059 0.00000 0.00201 0.00201 2.04354 R23 2.81357 -0.00034 0.00000 0.01662 0.01596 2.82953 R24 2.27004 0.00271 0.00000 0.00275 0.00275 2.27278 R25 2.27053 0.00249 0.00000 0.00187 0.00187 2.27240 A1 1.94754 0.00068 0.00000 -0.01363 -0.01498 1.93256 A2 1.94906 -0.00067 0.00000 0.00145 0.00208 1.95113 A3 1.85031 0.00056 0.00000 0.00605 0.00612 1.85643 A4 1.95257 -0.00074 0.00000 -0.00389 -0.00370 1.94887 A5 1.90808 -0.00012 0.00000 0.00261 0.00316 1.91124 A6 1.85037 0.00035 0.00000 0.00933 0.00912 1.85949 A7 2.02627 0.00129 0.00000 0.00631 0.00652 2.03279 A8 2.05305 -0.00033 0.00000 0.01474 0.01452 2.06757 A9 1.74675 0.00039 0.00000 0.00578 0.00585 1.75261 A10 2.07982 -0.00092 0.00000 -0.02354 -0.02343 2.05639 A11 1.70177 0.00153 0.00000 0.02571 0.02667 1.72844 A12 1.73202 -0.00194 0.00000 -0.02646 -0.02778 1.70424 A13 2.00229 0.00165 0.00000 0.00681 0.00726 2.00955 A14 2.10599 0.00147 0.00000 0.03406 0.03340 2.13939 A15 1.68253 -0.00039 0.00000 0.00191 -0.00006 1.68247 A16 2.12328 -0.00302 0.00000 -0.02184 -0.02338 2.09990 A17 1.73403 0.00134 0.00000 0.00297 0.00342 1.73744 A18 1.59958 -0.00121 0.00000 -0.05756 -0.05618 1.54341 A19 1.97238 0.00037 0.00000 0.00711 0.00567 1.97804 A20 1.95333 -0.00108 0.00000 -0.00253 -0.00236 1.95097 A21 1.90597 0.00076 0.00000 0.00264 0.00331 1.90928 A22 1.92953 0.00006 0.00000 -0.00413 -0.00390 1.92563 A23 1.86733 -0.00009 0.00000 0.00346 0.00413 1.87146 A24 1.82738 0.00001 0.00000 -0.00725 -0.00747 1.81991 A25 2.07651 0.00098 0.00000 0.06083 0.05941 2.13592 A26 2.07198 -0.00045 0.00000 -0.02682 -0.02728 2.04470 A27 2.10851 -0.00060 0.00000 -0.04825 -0.04848 2.06003 A28 2.07293 -0.00200 0.00000 -0.01231 -0.01291 2.06001 A29 2.12031 -0.00291 0.00000 -0.04035 -0.03979 2.08051 A30 2.06302 0.00477 0.00000 0.05202 0.05190 2.11491 A31 1.90822 -0.00269 0.00000 -0.01100 -0.01249 1.89573 A32 1.77013 0.00318 0.00000 0.02335 0.02026 1.79040 A33 1.63471 -0.00129 0.00000 -0.02365 -0.02355 1.61116 A34 1.65949 -0.00146 0.00000 -0.02687 -0.02589 1.63360 A35 2.19685 0.00037 0.00000 0.02447 0.02606 2.22291 A36 1.88106 0.00170 0.00000 0.04222 0.04142 1.92248 A37 2.13549 -0.00226 0.00000 -0.05704 -0.05813 2.07736 A38 1.91701 0.00110 0.00000 -0.01851 -0.02164 1.89537 A39 1.55292 0.00024 0.00000 -0.01261 -0.01165 1.54127 A40 1.83895 -0.00208 0.00000 0.05263 0.05432 1.89328 A41 2.18941 -0.00005 0.00000 -0.00382 -0.00274 2.18668 A42 1.84869 0.00120 0.00000 -0.00187 -0.00264 1.84605 A43 2.05791 -0.00091 0.00000 -0.00477 -0.00493 2.05298 A44 1.89735 -0.00023 0.00000 -0.00214 -0.00432 1.89302 A45 2.12266 0.00019 0.00000 0.00063 0.00149 2.12415 A46 2.26310 0.00004 0.00000 0.00189 0.00274 2.26584 A47 1.88494 -0.00004 0.00000 -0.01875 -0.01895 1.86599 A48 2.11003 0.00023 0.00000 0.00903 0.00906 2.11909 A49 2.28794 -0.00019 0.00000 0.00941 0.00950 2.29743 D1 -2.88370 -0.00006 0.00000 0.03525 0.03496 -2.84874 D2 0.77569 0.00013 0.00000 0.04721 0.04675 0.82244 D3 -1.07589 0.00230 0.00000 0.06998 0.07119 -1.00470 D4 -0.68385 -0.00104 0.00000 0.02058 0.02016 -0.66369 D5 2.97553 -0.00084 0.00000 0.03254 0.03195 3.00748 D6 1.12395 0.00132 0.00000 0.05531 0.05639 1.18035 D7 1.32368 -0.00064 0.00000 0.03586 0.03564 1.35932 D8 -1.30012 -0.00044 0.00000 0.04782 0.04743 -1.25269 D9 3.13149 0.00172 0.00000 0.07058 0.07188 -3.07982 D10 -0.25923 0.00003 0.00000 -0.09085 -0.09003 -0.34926 D11 1.93276 -0.00046 0.00000 -0.09279 -0.09268 1.84008 D12 -2.33535 -0.00061 0.00000 -0.10149 -0.10115 -2.43650 D13 -2.45715 0.00096 0.00000 -0.07907 -0.07844 -2.53558 D14 -0.26515 0.00047 0.00000 -0.08101 -0.08109 -0.34624 D15 1.74993 0.00032 0.00000 -0.08971 -0.08956 1.66037 D16 1.78186 0.00105 0.00000 -0.08989 -0.08946 1.69240 D17 -2.30933 0.00055 0.00000 -0.09183 -0.09211 -2.40144 D18 -0.29425 0.00040 0.00000 -0.10054 -0.10058 -0.39483 D19 -0.65581 -0.00015 0.00000 0.02141 0.02040 -0.63541 D20 2.73754 -0.00019 0.00000 0.01680 0.01646 2.75399 D21 3.01985 -0.00063 0.00000 0.02424 0.02305 3.04291 D22 0.13001 -0.00066 0.00000 0.01962 0.01911 0.14912 D23 1.20433 -0.00096 0.00000 0.01727 0.01515 1.21948 D24 -1.68551 -0.00099 0.00000 0.01266 0.01121 -1.67430 D25 1.32021 -0.00235 0.00000 0.10115 0.09871 1.41892 D26 -2.73594 -0.00202 0.00000 0.08668 0.08576 -2.65018 D27 -0.66381 -0.00317 0.00000 0.08472 0.08424 -0.57957 D28 -2.89827 -0.00049 0.00000 0.11617 0.11474 -2.78354 D29 -0.67124 -0.00016 0.00000 0.10171 0.10179 -0.56945 D30 1.40089 -0.00131 0.00000 0.09975 0.10027 1.50116 D31 -0.78131 -0.00153 0.00000 0.09185 0.09005 -0.69125 D32 1.44573 -0.00120 0.00000 0.07738 0.07710 1.52283 D33 -2.76533 -0.00235 0.00000 0.07542 0.07558 -2.68975 D34 3.10144 -0.00094 0.00000 0.02411 0.02294 3.12438 D35 0.89670 0.00016 0.00000 0.02527 0.02483 0.92152 D36 -1.08339 0.00017 0.00000 0.03398 0.03332 -1.05007 D37 -0.37433 -0.00122 0.00000 0.07891 0.07887 -0.29546 D38 -2.57908 -0.00011 0.00000 0.08007 0.08076 -2.49831 D39 1.72402 -0.00011 0.00000 0.08878 0.08926 1.81328 D40 1.29684 -0.00262 0.00000 0.01828 0.01747 1.31430 D41 -0.90791 -0.00152 0.00000 0.01945 0.01936 -0.88855 D42 -2.88800 -0.00151 0.00000 0.02815 0.02786 -2.86015 D43 -2.82118 -0.00028 0.00000 -0.09820 -0.10051 -2.92169 D44 0.56216 0.00013 0.00000 -0.02678 -0.02666 0.53550 D45 -0.03716 0.00040 0.00000 -0.03303 -0.03511 -0.07227 D46 -2.93701 0.00081 0.00000 0.03839 0.03873 -2.89827 D47 1.74392 0.00074 0.00000 -0.06966 -0.06827 1.67565 D48 -1.15593 0.00115 0.00000 0.00175 0.00558 -1.15035 D49 -0.89810 0.00026 0.00000 0.12341 0.12467 -0.77343 D50 -3.12741 -0.00049 0.00000 0.09945 0.09993 -3.02748 D51 1.00971 0.00219 0.00000 0.16431 0.16417 1.17389 D52 -2.93007 -0.00163 0.00000 0.11529 0.11645 -2.81362 D53 1.12380 -0.00238 0.00000 0.09133 0.09171 1.21551 D54 -1.02226 0.00030 0.00000 0.15619 0.15596 -0.86630 D55 1.21564 0.00154 0.00000 0.14950 0.15092 1.36656 D56 -1.01367 0.00079 0.00000 0.12555 0.12618 -0.88749 D57 3.12345 0.00346 0.00000 0.19040 0.19043 -2.96931 D58 -0.03182 0.00063 0.00000 -0.03063 -0.02993 -0.06175 D59 2.86634 -0.00042 0.00000 -0.03924 -0.03942 2.82691 D60 -2.92708 0.00082 0.00000 0.02649 0.02524 -2.90184 D61 -0.02893 -0.00023 0.00000 0.01788 0.01575 -0.01317 D62 0.09139 0.00027 0.00000 -0.09729 -0.09738 -0.00600 D63 -3.06218 0.00059 0.00000 -0.06658 -0.06724 -3.12943 D64 -0.08535 -0.00088 0.00000 0.05933 0.06055 -0.02480 D65 3.07878 -0.00078 0.00000 0.07194 0.07316 -3.13125 D66 -0.23783 0.00037 0.00000 -0.12189 -0.12138 -0.35920 D67 -2.04426 -0.00083 0.00000 -0.08774 -0.08706 -2.13132 D68 1.73993 -0.00092 0.00000 -0.07038 -0.06997 1.66996 D69 1.56144 0.00136 0.00000 -0.12477 -0.12553 1.43591 D70 -0.24499 0.00016 0.00000 -0.09063 -0.09121 -0.33620 D71 -2.74399 0.00007 0.00000 -0.07327 -0.07412 -2.81811 D72 -1.96898 0.00037 0.00000 -0.11202 -0.11199 -2.08097 D73 2.50777 -0.00083 0.00000 -0.07787 -0.07767 2.43010 D74 0.00877 -0.00092 0.00000 -0.06051 -0.06058 -0.05181 D75 -1.76479 -0.00192 0.00000 -0.01777 -0.01472 -1.77951 D76 1.35115 -0.00202 0.00000 -0.03221 -0.02919 1.32196 D77 0.04557 0.00124 0.00000 0.00479 0.00416 0.04973 D78 -3.12167 0.00114 0.00000 -0.00965 -0.01031 -3.13198 D79 2.81497 0.00096 0.00000 0.03795 0.03669 2.85166 D80 -0.35228 0.00087 0.00000 0.02352 0.02222 -0.33006 D81 1.97022 0.00113 0.00000 0.09920 0.09684 2.06706 D82 -1.15812 0.00078 0.00000 0.06525 0.06346 -1.09466 D83 -0.06102 0.00029 0.00000 0.09707 0.09749 0.03647 D84 3.09383 -0.00006 0.00000 0.06311 0.06412 -3.12524 D85 -2.61728 -0.00009 0.00000 0.11257 0.11215 -2.50512 D86 0.53757 -0.00044 0.00000 0.07861 0.07878 0.61635 Item Value Threshold Converged? Maximum Force 0.024869 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.433619 0.001800 NO RMS Displacement 0.097836 0.001200 NO Predicted change in Energy=-6.682137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213083 1.059002 1.408410 2 6 0 0.253073 0.856071 1.080375 3 6 0 -0.466673 3.494694 1.097286 4 6 0 -1.637784 2.528476 1.141078 5 1 0 -1.849341 0.352275 0.873648 6 1 0 -1.324957 0.833848 2.476280 7 1 0 -2.238790 2.618248 0.231468 8 1 0 -2.308274 2.866070 1.943126 9 1 0 -0.729573 4.530501 0.894948 10 1 0 0.585098 -0.173196 0.959289 11 6 0 0.767613 3.180425 1.599894 12 1 0 1.542957 3.928761 1.751268 13 6 0 1.167858 1.777501 1.554439 14 1 0 2.212053 1.485604 1.656117 15 8 0 -1.663857 2.274746 -2.104774 16 6 0 0.337872 2.845690 -1.102929 17 6 0 0.278541 1.483937 -1.051241 18 1 0 1.217433 3.468020 -1.013079 19 1 0 1.114976 0.815929 -1.204721 20 6 0 -1.031773 1.109839 -1.671808 21 8 0 -1.525934 0.025257 -1.833020 22 6 0 -0.840874 3.376358 -1.792074 23 8 0 -1.172518 4.501552 -2.056575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516048 0.000000 3 C 2.566422 2.735078 0.000000 4 C 1.552801 2.525067 1.518880 0.000000 5 H 1.090989 2.171795 3.440434 2.202754 0.000000 6 H 1.097068 2.106947 3.117431 2.179997 1.753659 7 H 2.206471 3.167853 2.158285 1.093918 2.387195 8 H 2.179647 3.368224 2.121816 1.098548 2.770121 9 H 3.542419 3.808072 1.087636 2.212133 4.325726 10 H 2.225640 1.088253 3.818205 3.503324 2.491977 11 C 2.908652 2.436652 1.369249 2.534065 3.921009 12 H 3.993598 3.399312 2.157480 3.528490 5.006911 13 C 2.491274 1.382245 2.414422 2.933676 3.405619 14 H 3.460478 2.136678 3.394747 4.021703 4.288545 15 O 3.744822 3.979000 3.629699 3.255859 3.549831 16 C 3.450295 2.955096 2.430935 3.006561 3.861072 17 C 2.907816 2.222308 3.035566 3.093481 3.084436 18 H 4.192182 3.483507 2.700105 3.698027 4.761587 19 H 3.508190 2.442571 3.869966 4.001659 3.649900 20 C 3.085968 3.047908 3.697940 3.208132 2.778789 21 O 3.416631 3.513259 4.663231 3.888943 2.745467 22 C 3.968851 3.974863 2.915894 3.155527 4.155498 23 O 4.884559 5.016203 3.385088 3.786092 5.124529 6 7 8 9 10 6 H 0.000000 7 H 3.009710 0.000000 8 H 2.319718 1.730900 0.000000 9 H 4.064522 2.524807 2.522162 0.000000 10 H 2.638885 4.036858 4.310067 4.884390 0.000000 11 C 3.263943 3.350684 3.110901 2.135701 3.419132 12 H 4.281246 4.281219 3.999762 2.501953 4.286115 13 C 2.820355 3.749981 3.663271 3.407959 2.121093 14 H 3.688889 4.808587 4.735126 4.301621 2.425732 15 O 4.814261 2.430344 4.141308 3.867771 4.520919 16 C 4.429813 2.910589 4.034966 2.823038 3.664360 17 C 3.929024 3.044496 4.191436 3.753065 2.623414 18 H 5.057494 3.770476 4.640270 2.925794 4.189098 19 H 4.416262 4.069243 5.082387 4.648550 2.437638 20 C 4.167586 2.711946 4.216818 4.287248 3.344118 21 O 4.389109 3.390263 4.789735 5.326652 3.506113 22 C 4.991748 2.573640 4.045414 2.926521 4.711977 23 O 5.832844 3.149430 4.467925 2.984716 5.834203 11 12 13 14 15 11 C 0.000000 12 H 1.088154 0.000000 13 C 1.459609 2.192570 0.000000 14 H 2.227552 2.534908 1.088984 0.000000 15 O 4.522927 5.280955 4.653569 5.457997 0.000000 16 C 2.757168 3.282029 2.981863 3.602044 2.310106 17 C 3.185244 3.928100 2.768869 3.326900 2.346960 18 H 2.666960 2.821323 3.074485 3.470425 3.304169 19 H 3.684748 4.314020 2.922393 3.136309 3.264990 20 C 4.269561 5.127671 3.961417 4.662478 1.394274 21 O 5.196185 6.123933 4.669235 5.317822 2.270039 22 C 3.759131 4.306167 4.217878 4.978487 1.410188 23 O 4.345026 4.711853 5.092861 5.859637 2.280877 16 17 18 19 20 16 C 0.000000 17 C 1.364024 0.000000 18 H 1.081201 2.195350 0.000000 19 H 2.175818 1.081395 2.660980 0.000000 20 C 2.283141 1.497323 3.324737 2.216548 0.000000 21 O 3.458561 2.448480 4.477832 2.827423 1.202706 22 C 1.464914 2.320168 2.202695 3.275077 2.277721 23 O 2.435693 3.496035 2.805163 4.420645 3.416368 21 22 23 21 O 0.000000 22 C 3.420652 0.000000 23 O 4.495786 1.202501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428133 -1.117233 1.123682 2 6 0 1.689777 -1.115019 -0.369616 3 6 0 1.150362 1.381563 0.608527 4 6 0 0.863556 0.253849 1.584744 5 1 0 0.776860 -1.940989 1.419532 6 1 0 2.396706 -1.295779 1.606947 7 1 0 -0.207750 0.200255 1.799425 8 1 0 1.318709 0.531394 2.545271 9 1 0 0.753058 2.352726 0.894789 10 1 0 1.813510 -2.087638 -0.841839 11 6 0 2.104868 1.286016 -0.368524 12 1 0 2.449273 2.150078 -0.933204 13 6 0 2.364519 -0.040804 -0.918603 14 1 0 2.876370 -0.165664 -1.871653 15 8 0 -2.113132 -0.184502 0.340641 16 6 0 -0.511167 0.737630 -1.044990 17 6 0 -0.336316 -0.612352 -1.131803 18 1 0 -0.171200 1.489559 -1.743574 19 1 0 -0.095526 -1.154206 -2.036142 20 6 0 -1.352401 -1.214334 -0.211386 21 8 0 -1.565103 -2.368406 0.052011 22 6 0 -1.640944 1.044549 -0.164434 23 8 0 -2.130807 2.090041 0.171706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1979693 0.8508707 0.6555038 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0316569057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 -0.034701 -0.005198 -0.025151 Ang= -4.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.671248488 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002452422 0.005779352 -0.001728103 2 6 0.000845249 -0.007794015 0.011085161 3 6 -0.009633591 0.004415940 0.001376753 4 6 -0.000126772 0.001168518 0.002297413 5 1 -0.000259104 -0.000074983 -0.002156202 6 1 -0.000523906 -0.000176160 0.000365985 7 1 0.000061419 0.000186956 0.000070907 8 1 0.000940122 0.000118399 0.000523116 9 1 0.001049788 0.000726074 0.000355997 10 1 -0.001176313 -0.000262659 -0.001214385 11 6 0.018540207 -0.036917390 -0.000225498 12 1 -0.002970567 0.001589854 0.000674062 13 6 -0.009237321 0.024818408 0.003071477 14 1 -0.000282150 0.004476674 0.000743770 15 8 -0.002383877 0.000675004 0.003229776 16 6 0.006310703 0.025440843 -0.006613047 17 6 -0.001361848 -0.015961477 -0.011993820 18 1 -0.000753947 -0.000595858 0.000432556 19 1 -0.000462133 -0.001448353 0.003700074 20 6 0.002205290 -0.003539832 -0.003898136 21 8 0.000702874 0.001293595 0.000522003 22 6 -0.005246070 -0.002748220 0.001280716 23 8 0.001309523 -0.001170671 -0.001900574 ------------------------------------------------------------------- Cartesian Forces: Max 0.036917390 RMS 0.007663140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024641637 RMS 0.003085058 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02898 -0.00230 0.00317 0.00476 0.01004 Eigenvalues --- 0.01172 0.01298 0.01715 0.01999 0.02229 Eigenvalues --- 0.02538 0.02666 0.02959 0.03039 0.03363 Eigenvalues --- 0.03623 0.03867 0.04169 0.04238 0.04387 Eigenvalues --- 0.04543 0.04663 0.04886 0.05607 0.05912 Eigenvalues --- 0.06753 0.07038 0.07132 0.07245 0.07971 Eigenvalues --- 0.08163 0.09314 0.10266 0.10681 0.11966 Eigenvalues --- 0.12954 0.15970 0.16995 0.19385 0.20047 Eigenvalues --- 0.21633 0.23839 0.24710 0.25361 0.25845 Eigenvalues --- 0.26993 0.27393 0.28549 0.28635 0.28939 Eigenvalues --- 0.29075 0.29257 0.29446 0.29489 0.29656 Eigenvalues --- 0.29766 0.29908 0.34115 0.37301 0.37837 Eigenvalues --- 0.41729 0.75052 0.75995 Eigenvectors required to have negative eigenvalues: R7 R11 D44 D73 D39 1 -0.53498 -0.52678 0.17119 -0.16098 -0.16033 D37 D80 D38 D71 D79 1 -0.15751 -0.15709 -0.15623 0.15576 -0.13591 RFO step: Lambda0=9.537618661D-04 Lambda=-9.05516234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10793656 RMS(Int)= 0.00408485 Iteration 2 RMS(Cart)= 0.00535781 RMS(Int)= 0.00118327 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00118325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86491 -0.00140 0.00000 -0.00252 -0.00206 2.86286 R2 2.93437 -0.00268 0.00000 0.00341 0.00381 2.93818 R3 2.06167 0.00125 0.00000 0.00313 0.00313 2.06480 R4 2.07316 0.00045 0.00000 0.00100 0.00100 2.07416 R5 2.05650 0.00002 0.00000 -0.00102 -0.00102 2.05548 R6 2.61206 0.00466 0.00000 0.01901 0.01892 2.63098 R7 4.19955 0.00839 0.00000 -0.00640 -0.00677 4.19279 R8 2.87027 -0.00366 0.00000 -0.00708 -0.00724 2.86303 R9 2.05533 0.00037 0.00000 -0.00030 -0.00030 2.05503 R10 2.58750 0.00947 0.00000 0.02641 0.02713 2.61464 R11 4.59380 0.00511 0.00000 -0.01320 -0.01353 4.58027 R12 2.06721 -0.00007 0.00000 -0.00036 -0.00036 2.06685 R13 2.07595 -0.00016 0.00000 -0.00012 -0.00012 2.07584 R14 2.05631 -0.00093 0.00000 -0.00077 -0.00077 2.05555 R15 2.75826 -0.02464 0.00000 -0.07607 -0.07542 2.68284 R16 2.05788 -0.00140 0.00000 -0.00220 -0.00220 2.05568 R17 2.63480 0.00238 0.00000 -0.00008 -0.00021 2.63459 R18 2.66487 0.00233 0.00000 -0.00300 -0.00262 2.66224 R19 2.57763 0.01550 0.00000 0.04834 0.04730 2.62493 R20 2.04317 -0.00092 0.00000 -0.00216 -0.00216 2.04102 R21 2.76829 0.00169 0.00000 0.00722 0.00758 2.77587 R22 2.04354 0.00002 0.00000 -0.00018 -0.00018 2.04336 R23 2.82953 -0.00124 0.00000 -0.01159 -0.01205 2.81748 R24 2.27278 -0.00152 0.00000 -0.00102 -0.00102 2.27176 R25 2.27240 -0.00104 0.00000 -0.00047 -0.00047 2.27193 A1 1.93256 0.00214 0.00000 0.02223 0.01993 1.95250 A2 1.95113 -0.00050 0.00000 -0.00780 -0.00679 1.94435 A3 1.85643 -0.00081 0.00000 -0.00405 -0.00372 1.85270 A4 1.94887 -0.00027 0.00000 -0.00070 -0.00047 1.94840 A5 1.91124 -0.00141 0.00000 -0.00503 -0.00394 1.90730 A6 1.85949 0.00071 0.00000 -0.00611 -0.00652 1.85297 A7 2.03279 0.00096 0.00000 -0.00471 -0.00444 2.02835 A8 2.06757 -0.00319 0.00000 0.00059 0.00010 2.06767 A9 1.75261 -0.00031 0.00000 0.00361 0.00305 1.75565 A10 2.05639 0.00240 0.00000 0.01152 0.01183 2.06822 A11 1.72844 -0.00161 0.00000 -0.01449 -0.01299 1.71546 A12 1.70424 0.00161 0.00000 -0.00311 -0.00438 1.69986 A13 2.00955 -0.00017 0.00000 0.00626 0.00670 2.01626 A14 2.13939 -0.00312 0.00000 -0.01999 -0.02095 2.11844 A15 1.68247 0.00278 0.00000 0.00864 0.00679 1.68926 A16 2.09990 0.00301 0.00000 0.00163 0.00123 2.10113 A17 1.73744 -0.00181 0.00000 -0.00483 -0.00329 1.73415 A18 1.54341 -0.00010 0.00000 0.03687 0.03708 1.58049 A19 1.97804 -0.00152 0.00000 0.00104 -0.00138 1.97666 A20 1.95097 0.00157 0.00000 -0.00025 0.00019 1.95116 A21 1.90928 -0.00050 0.00000 -0.00381 -0.00280 1.90648 A22 1.92563 -0.00024 0.00000 -0.00083 -0.00028 1.92535 A23 1.87146 0.00075 0.00000 -0.00424 -0.00324 1.86822 A24 1.81991 0.00003 0.00000 0.00843 0.00806 1.82797 A25 2.13592 -0.00457 0.00000 -0.02807 -0.02826 2.10765 A26 2.04470 0.00403 0.00000 0.01930 0.01877 2.06347 A27 2.06003 0.00116 0.00000 0.01967 0.01947 2.07950 A28 2.06001 0.00234 0.00000 0.00688 0.00584 2.06585 A29 2.08051 0.00307 0.00000 0.01104 0.01158 2.09209 A30 2.11491 -0.00529 0.00000 -0.01921 -0.01893 2.09599 A31 1.89573 0.00306 0.00000 0.00575 0.00515 1.90088 A32 1.79040 -0.00267 0.00000 0.01872 0.01379 1.80419 A33 1.61116 0.00040 0.00000 -0.01462 -0.01329 1.59787 A34 1.63360 0.00271 0.00000 0.03148 0.03479 1.66840 A35 2.22291 -0.00040 0.00000 -0.00967 -0.00866 2.21425 A36 1.92248 -0.00293 0.00000 -0.02267 -0.02344 1.89904 A37 2.07736 0.00337 0.00000 0.02142 0.02092 2.09827 A38 1.89537 -0.00271 0.00000 0.01717 0.01228 1.90765 A39 1.54127 -0.00006 0.00000 0.02277 0.02500 1.56626 A40 1.89328 0.00177 0.00000 -0.06916 -0.06739 1.82589 A41 2.18668 0.00078 0.00000 0.00196 0.00215 2.18883 A42 1.84605 0.00023 0.00000 0.00834 0.00872 1.85477 A43 2.05298 -0.00024 0.00000 0.00419 0.00373 2.05671 A44 1.89302 -0.00037 0.00000 0.00047 -0.00096 1.89206 A45 2.12415 0.00049 0.00000 0.00068 0.00126 2.12541 A46 2.26584 -0.00008 0.00000 -0.00072 -0.00013 2.26570 A47 1.86599 0.00003 0.00000 0.01004 0.00992 1.87591 A48 2.11909 -0.00015 0.00000 -0.00411 -0.00412 2.11497 A49 2.29743 0.00013 0.00000 -0.00561 -0.00554 2.29189 D1 -2.84874 -0.00052 0.00000 -0.06385 -0.06351 -2.91224 D2 0.82244 -0.00160 0.00000 -0.08153 -0.08164 0.74079 D3 -1.00470 -0.00225 0.00000 -0.08024 -0.07834 -1.08304 D4 -0.66369 0.00037 0.00000 -0.05376 -0.05406 -0.71776 D5 3.00748 -0.00071 0.00000 -0.07144 -0.07220 2.93528 D6 1.18035 -0.00136 0.00000 -0.07015 -0.06890 1.11145 D7 1.35932 0.00049 0.00000 -0.06751 -0.06745 1.29187 D8 -1.25269 -0.00059 0.00000 -0.08519 -0.08559 -1.33828 D9 -3.07982 -0.00125 0.00000 -0.08390 -0.08229 3.12108 D10 -0.34926 0.00105 0.00000 0.12137 0.12208 -0.22718 D11 1.84008 0.00079 0.00000 0.12087 0.12076 1.96084 D12 -2.43650 0.00143 0.00000 0.12872 0.12901 -2.30748 D13 -2.53558 0.00029 0.00000 0.11533 0.11614 -2.41944 D14 -0.34624 0.00004 0.00000 0.11483 0.11482 -0.23143 D15 1.66037 0.00067 0.00000 0.12268 0.12307 1.78344 D16 1.69240 0.00047 0.00000 0.12651 0.12694 1.81934 D17 -2.40144 0.00021 0.00000 0.12601 0.12561 -2.27583 D18 -0.39483 0.00085 0.00000 0.13386 0.13387 -0.26096 D19 -0.63541 0.00076 0.00000 -0.00132 -0.00176 -0.63717 D20 2.75399 0.00101 0.00000 0.00716 0.00762 2.76161 D21 3.04291 0.00013 0.00000 -0.01428 -0.01529 3.02761 D22 0.14912 0.00039 0.00000 -0.00580 -0.00592 0.14321 D23 1.21948 0.00041 0.00000 0.00122 -0.00079 1.21869 D24 -1.67430 0.00067 0.00000 0.00970 0.00859 -1.66571 D25 1.41892 -0.00093 0.00000 -0.13274 -0.13399 1.28493 D26 -2.65018 -0.00070 0.00000 -0.11785 -0.11825 -2.76843 D27 -0.57957 -0.00071 0.00000 -0.11538 -0.11575 -0.69532 D28 -2.78354 -0.00049 0.00000 -0.14102 -0.14168 -2.92522 D29 -0.56945 -0.00026 0.00000 -0.12614 -0.12593 -0.69539 D30 1.50116 -0.00027 0.00000 -0.12367 -0.12343 1.37772 D31 -0.69125 0.00203 0.00000 -0.13340 -0.13361 -0.82486 D32 1.52283 0.00226 0.00000 -0.11852 -0.11786 1.40497 D33 -2.68975 0.00225 0.00000 -0.11605 -0.11536 -2.80511 D34 3.12438 0.00122 0.00000 -0.05069 -0.05135 3.07303 D35 0.92152 0.00049 0.00000 -0.05049 -0.05032 0.87121 D36 -1.05007 0.00018 0.00000 -0.05773 -0.05791 -1.10798 D37 -0.29546 0.00063 0.00000 -0.09797 -0.09787 -0.39332 D38 -2.49831 -0.00009 0.00000 -0.09777 -0.09683 -2.59514 D39 1.81328 -0.00041 0.00000 -0.10500 -0.10443 1.70885 D40 1.31430 0.00188 0.00000 -0.05109 -0.05271 1.26160 D41 -0.88855 0.00115 0.00000 -0.05089 -0.05167 -0.94022 D42 -2.86015 0.00083 0.00000 -0.05813 -0.05927 -2.91942 D43 -2.92169 0.00236 0.00000 0.06478 0.06340 -2.85829 D44 0.53550 -0.00015 0.00000 0.02151 0.02146 0.55696 D45 -0.07227 0.00119 0.00000 0.01560 0.01526 -0.05702 D46 -2.89827 -0.00132 0.00000 -0.02768 -0.02668 -2.92495 D47 1.67565 -0.00073 0.00000 0.03184 0.03359 1.70924 D48 -1.15035 -0.00325 0.00000 -0.01143 -0.00835 -1.15869 D49 -0.77343 -0.00103 0.00000 -0.13857 -0.13790 -0.91133 D50 -3.02748 -0.00011 0.00000 -0.12810 -0.12766 3.12804 D51 1.17389 -0.00376 0.00000 -0.15081 -0.15020 1.02369 D52 -2.81362 -0.00115 0.00000 -0.14616 -0.14581 -2.95943 D53 1.21551 -0.00024 0.00000 -0.13568 -0.13557 1.07994 D54 -0.86630 -0.00389 0.00000 -0.15840 -0.15811 -1.02441 D55 1.36656 -0.00408 0.00000 -0.15410 -0.15376 1.21280 D56 -0.88749 -0.00316 0.00000 -0.14362 -0.14352 -1.03101 D57 -2.96931 -0.00681 0.00000 -0.16633 -0.16606 -3.13536 D58 -0.06175 0.00072 0.00000 0.03305 0.03337 -0.02838 D59 2.82691 0.00173 0.00000 0.02898 0.02852 2.85544 D60 -2.90184 -0.00058 0.00000 0.00062 0.00101 -2.90083 D61 -0.01317 0.00043 0.00000 -0.00344 -0.00384 -0.01701 D62 -0.00600 0.00074 0.00000 0.06519 0.06416 0.05816 D63 -3.12943 -0.00090 0.00000 0.04262 0.04098 -3.08845 D64 -0.02480 -0.00059 0.00000 -0.03862 -0.03722 -0.06202 D65 -3.13125 -0.00097 0.00000 -0.04671 -0.04491 3.10702 D66 -0.35920 0.00068 0.00000 0.14803 0.14939 -0.20981 D67 -2.13132 0.00253 0.00000 0.10346 0.10517 -2.02614 D68 1.66996 0.00155 0.00000 0.08039 0.08160 1.75156 D69 1.43591 -0.00118 0.00000 0.14042 0.13977 1.57569 D70 -0.33620 0.00067 0.00000 0.09585 0.09555 -0.24064 D71 -2.81811 -0.00032 0.00000 0.07278 0.07198 -2.74612 D72 -2.08097 -0.00039 0.00000 0.11215 0.11249 -1.96848 D73 2.43010 0.00145 0.00000 0.06758 0.06828 2.49838 D74 -0.05181 0.00047 0.00000 0.04450 0.04471 -0.00710 D75 -1.77951 0.00219 0.00000 -0.03556 -0.03154 -1.81105 D76 1.32196 0.00260 0.00000 -0.02622 -0.02268 1.29928 D77 0.04973 -0.00009 0.00000 -0.00660 -0.00740 0.04233 D78 -3.13198 0.00032 0.00000 0.00274 0.00145 -3.13053 D79 2.85166 -0.00016 0.00000 -0.03876 -0.03895 2.81271 D80 -0.33006 0.00026 0.00000 -0.02942 -0.03009 -0.36015 D81 2.06706 -0.00296 0.00000 -0.07705 -0.08067 1.98638 D82 -1.09466 -0.00114 0.00000 -0.05203 -0.05501 -1.14966 D83 0.03647 -0.00079 0.00000 -0.06799 -0.06752 -0.03105 D84 -3.12524 0.00104 0.00000 -0.04297 -0.04185 3.11609 D85 -2.50512 -0.00212 0.00000 -0.08779 -0.08807 -2.59319 D86 0.61635 -0.00029 0.00000 -0.06277 -0.06240 0.55395 Item Value Threshold Converged? Maximum Force 0.024642 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.443059 0.001800 NO RMS Displacement 0.107703 0.001200 NO Predicted change in Energy=-6.694419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261535 1.119542 1.333739 2 6 0 0.204587 0.856909 1.056952 3 6 0 -0.400584 3.524321 1.113075 4 6 0 -1.618158 2.625643 1.185639 5 1 0 -1.903529 0.490544 0.712383 6 1 0 -1.437503 0.805700 2.370687 7 1 0 -2.274254 2.805266 0.329184 8 1 0 -2.203478 2.946401 2.058100 9 1 0 -0.605811 4.578524 0.942358 10 1 0 0.489078 -0.184205 0.921795 11 6 0 0.822574 3.122563 1.619870 12 1 0 1.613075 3.846537 1.804712 13 6 0 1.146669 1.741058 1.575734 14 1 0 2.176698 1.417928 1.709815 15 8 0 -1.685958 2.114066 -2.058015 16 6 0 0.290616 2.890331 -1.121872 17 6 0 0.341984 1.503563 -1.060997 18 1 0 1.127787 3.571893 -1.088010 19 1 0 1.233605 0.903745 -1.181155 20 6 0 -0.918203 1.010985 -1.687262 21 8 0 -1.294911 -0.114876 -1.876285 22 6 0 -0.961735 3.289485 -1.777646 23 8 0 -1.406975 4.373684 -2.045395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514959 0.000000 3 C 2.563765 2.735776 0.000000 4 C 1.554816 2.543104 1.515050 0.000000 5 H 1.092647 2.167280 3.409282 2.205460 0.000000 6 H 1.097599 2.103564 3.169809 2.179259 1.751136 7 H 2.208256 3.235799 2.154569 1.093729 2.375335 8 H 2.179305 3.341714 2.116008 1.098487 2.816409 9 H 3.542274 3.810550 1.087477 2.213092 4.295176 10 H 2.221284 1.087714 3.818541 3.522116 2.494736 11 C 2.904734 2.414948 1.383606 2.528371 3.896498 12 H 3.990201 3.388341 2.153371 3.509231 4.982206 13 C 2.498858 1.392255 2.405842 2.928982 3.407766 14 H 3.471587 2.151788 3.381623 4.016749 4.301530 15 O 3.559945 3.854559 3.700922 3.284449 3.218426 16 C 3.402189 2.981523 2.423776 3.006341 3.733328 17 C 2.907491 2.218727 3.059650 3.185686 3.035360 18 H 4.193775 3.581103 2.680104 3.688507 4.682414 19 H 3.549223 2.463777 3.847270 4.086466 3.687523 20 C 3.042385 2.969025 3.798247 3.369068 2.645755 21 O 3.439353 3.434638 4.793730 4.121930 2.727297 22 C 3.805160 3.913142 2.954033 3.106870 3.862808 23 O 4.693521 4.958770 3.422013 3.679651 4.788599 6 7 8 9 10 6 H 0.000000 7 H 2.977609 0.000000 8 H 2.295001 1.736111 0.000000 9 H 4.118985 2.510803 2.541898 0.000000 10 H 2.605938 4.113895 4.282726 4.887002 0.000000 11 C 3.322579 3.370000 3.062690 2.149216 3.396063 12 H 4.344312 4.286346 3.929444 2.490565 4.276657 13 C 2.860907 3.793303 3.592912 3.394638 2.136984 14 H 3.724785 4.862286 4.652255 4.280270 2.456800 15 O 4.624604 2.553932 4.231196 4.030200 4.346504 16 C 4.419282 2.948111 4.041766 2.813293 3.697125 17 C 3.928110 3.236006 4.276672 3.790399 2.608000 18 H 5.118117 3.764311 4.624562 2.853254 4.307614 19 H 4.445224 4.266378 5.145751 4.625663 2.482006 20 C 4.096190 3.020658 4.407438 4.442952 3.196263 21 O 4.347938 3.788196 5.067178 5.517935 3.319138 22 C 4.858417 2.529013 4.046305 3.030961 4.632317 23 O 5.677431 2.975018 4.417039 3.100079 5.759651 11 12 13 14 15 11 C 0.000000 12 H 1.087748 0.000000 13 C 1.419698 2.168642 0.000000 14 H 2.178881 2.494958 1.087819 0.000000 15 O 4.564717 5.367097 4.622450 5.440704 0.000000 16 C 2.802509 3.350838 3.054625 3.707253 2.320732 17 C 3.168466 3.913756 2.766997 3.324290 2.340792 18 H 2.761823 2.945976 3.232313 3.683423 3.314111 19 H 3.596921 4.209444 2.882549 3.084074 3.279879 20 C 4.292574 5.161551 3.929867 4.613475 1.394163 21 O 5.214197 6.139944 4.617601 5.221271 2.270269 22 C 3.841190 4.446711 4.253017 5.051225 1.408799 23 O 4.468821 4.921576 5.154066 5.973341 2.276811 16 17 18 19 20 16 C 0.000000 17 C 1.389053 0.000000 18 H 1.080060 2.212737 0.000000 19 H 2.199833 1.081299 2.671870 0.000000 20 C 2.304962 1.490944 3.332181 2.213125 0.000000 21 O 3.480561 2.442021 4.481418 2.813217 1.202165 22 C 1.468927 2.324389 2.218435 3.296524 2.280707 23 O 2.436195 3.502212 2.825681 4.445228 3.416856 21 22 23 21 O 0.000000 22 C 3.422047 0.000000 23 O 4.493142 1.202255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237529 -1.004878 1.276183 2 6 0 1.549141 -1.254878 -0.185152 3 6 0 1.300972 1.405148 0.404036 4 6 0 0.925633 0.492807 1.553875 5 1 0 0.434344 -1.655901 1.629651 6 1 0 2.136135 -1.297488 1.834404 7 1 0 -0.120910 0.644651 1.833045 8 1 0 1.499475 0.825630 2.429437 9 1 0 1.037694 2.452517 0.531742 10 1 0 1.559857 -2.295044 -0.503052 11 6 0 2.247051 1.030626 -0.533531 12 1 0 2.701371 1.768653 -1.190879 13 6 0 2.365742 -0.347257 -0.854301 14 1 0 2.891696 -0.654057 -1.755742 15 8 0 -2.083206 -0.092606 0.374136 16 6 0 -0.482825 0.729833 -1.091527 17 6 0 -0.371269 -0.654437 -1.120161 18 1 0 -0.149028 1.422657 -1.849883 19 1 0 -0.125943 -1.245338 -1.991860 20 6 0 -1.418842 -1.177118 -0.196955 21 8 0 -1.708483 -2.311689 0.075179 22 6 0 -1.577607 1.098019 -0.183982 23 8 0 -2.023042 2.170111 0.128463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938929 0.8493568 0.6557267 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3770413452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998568 0.042767 0.001671 0.032080 Ang= 6.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.677295066 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330863 0.002491807 0.000323196 2 6 0.002161006 -0.002798569 0.005149777 3 6 -0.001473567 0.000365658 0.001519949 4 6 -0.000201768 0.001030686 0.000016828 5 1 0.000308082 0.000058313 -0.000904178 6 1 -0.000583538 -0.000251194 0.000050908 7 1 -0.000298921 -0.000089673 0.000158897 8 1 0.000578443 0.000196723 0.000173087 9 1 0.001232915 0.000352186 0.000018596 10 1 -0.000653749 -0.000206138 -0.000602089 11 6 0.003004826 -0.010462561 -0.001722413 12 1 -0.001019374 0.000707970 0.000288228 13 6 -0.004655397 0.005897738 -0.000434244 14 1 -0.000012546 0.001268806 0.000671903 15 8 -0.001128117 0.000076448 0.001961577 16 6 0.000811222 0.004649153 -0.001429170 17 6 0.001400901 -0.001223164 -0.005866874 18 1 -0.000774171 0.000402996 0.000275923 19 1 -0.000053702 -0.000295919 0.001712638 20 6 0.000674900 -0.000160078 -0.000858598 21 8 0.000131589 0.000072222 -0.000151220 22 6 -0.001380241 -0.001894525 0.000713915 23 8 0.000600343 -0.000188884 -0.001066638 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462561 RMS 0.002149904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006680159 RMS 0.000848213 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02781 0.00202 0.00305 0.00414 0.00967 Eigenvalues --- 0.01165 0.01210 0.01717 0.01990 0.02214 Eigenvalues --- 0.02541 0.02666 0.02929 0.03049 0.03346 Eigenvalues --- 0.03636 0.03869 0.04174 0.04247 0.04384 Eigenvalues --- 0.04553 0.04677 0.04889 0.05624 0.05905 Eigenvalues --- 0.06733 0.07030 0.07134 0.07264 0.07978 Eigenvalues --- 0.08108 0.09513 0.10266 0.10736 0.11949 Eigenvalues --- 0.13000 0.16118 0.17084 0.19493 0.20044 Eigenvalues --- 0.21844 0.23887 0.24743 0.25597 0.26006 Eigenvalues --- 0.27396 0.27849 0.28649 0.28892 0.28978 Eigenvalues --- 0.29184 0.29278 0.29450 0.29506 0.29781 Eigenvalues --- 0.29852 0.30071 0.34363 0.37439 0.37788 Eigenvalues --- 0.41897 0.75051 0.75998 Eigenvectors required to have negative eigenvalues: R7 R11 D44 D73 D71 1 -0.54460 -0.53830 0.17233 -0.16888 0.15074 D80 D39 D37 D38 D85 1 -0.14762 -0.14605 -0.14337 -0.14030 0.13251 RFO step: Lambda0=2.336929208D-04 Lambda=-2.49648318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05672470 RMS(Int)= 0.00155127 Iteration 2 RMS(Cart)= 0.00196080 RMS(Int)= 0.00040047 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00040047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86286 -0.00036 0.00000 0.00511 0.00502 2.86788 R2 2.93818 -0.00059 0.00000 0.00716 0.00662 2.94479 R3 2.06480 0.00030 0.00000 0.00021 0.00021 2.06501 R4 2.07416 0.00021 0.00000 0.00022 0.00022 2.07438 R5 2.05548 0.00010 0.00000 -0.00008 -0.00008 2.05540 R6 2.63098 -0.00112 0.00000 -0.00538 -0.00517 2.62581 R7 4.19279 0.00337 0.00000 0.04599 0.04595 4.23874 R8 2.86303 -0.00159 0.00000 -0.00494 -0.00528 2.85775 R9 2.05503 0.00010 0.00000 0.00014 0.00014 2.05517 R10 2.61464 0.00036 0.00000 0.00694 0.00758 2.62222 R11 4.58027 0.00105 0.00000 -0.15150 -0.15169 4.42858 R12 2.06685 0.00004 0.00000 -0.00116 -0.00116 2.06568 R13 2.07584 -0.00011 0.00000 -0.00084 -0.00084 2.07500 R14 2.05555 -0.00022 0.00000 0.00013 0.00013 2.05568 R15 2.68284 -0.00668 0.00000 -0.02985 -0.02897 2.65388 R16 2.05568 -0.00030 0.00000 0.00019 0.00019 2.05587 R17 2.63459 0.00017 0.00000 0.00193 0.00184 2.63642 R18 2.66224 0.00022 0.00000 -0.01092 -0.01107 2.65118 R19 2.62493 0.00198 0.00000 0.00951 0.00939 2.63432 R20 2.04102 -0.00034 0.00000 -0.00045 -0.00045 2.04057 R21 2.77587 0.00034 0.00000 0.00881 0.00878 2.78465 R22 2.04336 -0.00007 0.00000 -0.00142 -0.00142 2.04194 R23 2.81748 -0.00029 0.00000 -0.00913 -0.00901 2.80847 R24 2.27176 -0.00009 0.00000 0.00081 0.00081 2.27257 R25 2.27193 -0.00015 0.00000 0.00037 0.00037 2.27230 A1 1.95250 0.00076 0.00000 0.01323 0.01260 1.96509 A2 1.94435 -0.00034 0.00000 -0.00877 -0.00847 1.93588 A3 1.85270 -0.00017 0.00000 -0.00050 -0.00047 1.85223 A4 1.94840 -0.00013 0.00000 0.00072 0.00088 1.94928 A5 1.90730 -0.00036 0.00000 -0.00059 -0.00039 1.90692 A6 1.85297 0.00020 0.00000 -0.00503 -0.00514 1.84783 A7 2.02835 0.00037 0.00000 -0.00133 -0.00161 2.02674 A8 2.06767 -0.00132 0.00000 -0.00745 -0.00793 2.05974 A9 1.75565 -0.00017 0.00000 -0.01597 -0.01572 1.73994 A10 2.06822 0.00107 0.00000 0.02054 0.02105 2.08927 A11 1.71546 -0.00022 0.00000 0.00108 0.00134 1.71679 A12 1.69986 0.00017 0.00000 -0.00773 -0.00844 1.69142 A13 2.01626 0.00011 0.00000 0.01123 0.01082 2.02707 A14 2.11844 -0.00088 0.00000 -0.01291 -0.01397 2.10447 A15 1.68926 0.00079 0.00000 0.02383 0.02393 1.71319 A16 2.10113 0.00071 0.00000 -0.01485 -0.01483 2.08630 A17 1.73415 -0.00061 0.00000 -0.00972 -0.00942 1.72474 A18 1.58049 -0.00003 0.00000 0.03441 0.03434 1.61483 A19 1.97666 -0.00078 0.00000 -0.00759 -0.00848 1.96818 A20 1.95116 0.00051 0.00000 -0.00256 -0.00220 1.94896 A21 1.90648 0.00001 0.00000 0.00251 0.00267 1.90915 A22 1.92535 0.00015 0.00000 0.00820 0.00839 1.93373 A23 1.86822 0.00021 0.00000 -0.00372 -0.00336 1.86486 A24 1.82797 -0.00006 0.00000 0.00395 0.00382 1.83178 A25 2.10765 -0.00169 0.00000 -0.00926 -0.00944 2.09822 A26 2.06347 0.00148 0.00000 0.00703 0.00674 2.07021 A27 2.07950 0.00040 0.00000 0.01101 0.01082 2.09033 A28 2.06585 0.00092 0.00000 0.00466 0.00411 2.06996 A29 2.09209 0.00087 0.00000 0.01706 0.01730 2.10939 A30 2.09599 -0.00176 0.00000 -0.01873 -0.01856 2.07743 A31 1.90088 0.00024 0.00000 -0.00345 -0.00470 1.89618 A32 1.80419 -0.00037 0.00000 0.02787 0.02677 1.83095 A33 1.59787 -0.00002 0.00000 0.00409 0.00412 1.60200 A34 1.66840 0.00045 0.00000 0.00976 0.01077 1.67916 A35 2.21425 -0.00018 0.00000 0.00533 0.00482 2.21907 A36 1.89904 -0.00065 0.00000 -0.01400 -0.01429 1.88474 A37 2.09827 0.00086 0.00000 -0.00816 -0.00828 2.09000 A38 1.90765 -0.00073 0.00000 -0.01015 -0.01152 1.89613 A39 1.56626 -0.00005 0.00000 0.01404 0.01496 1.58122 A40 1.82589 0.00006 0.00000 -0.05511 -0.05490 1.77099 A41 2.18883 0.00022 0.00000 0.01394 0.01351 2.20234 A42 1.85477 0.00016 0.00000 0.00548 0.00502 1.85979 A43 2.05671 0.00008 0.00000 0.00978 0.00942 2.06612 A44 1.89206 0.00001 0.00000 -0.00019 -0.00082 1.89124 A45 2.12541 0.00001 0.00000 -0.00308 -0.00277 2.12264 A46 2.26570 -0.00003 0.00000 0.00324 0.00355 2.26926 A47 1.87591 0.00020 0.00000 0.00666 0.00576 1.88167 A48 2.11497 -0.00011 0.00000 0.00192 0.00234 2.11731 A49 2.29189 -0.00009 0.00000 -0.00828 -0.00785 2.28404 D1 -2.91224 -0.00003 0.00000 -0.01353 -0.01357 -2.92582 D2 0.74079 -0.00060 0.00000 -0.04298 -0.04310 0.69770 D3 -1.08304 -0.00026 0.00000 -0.02162 -0.02124 -1.10428 D4 -0.71776 0.00012 0.00000 -0.00917 -0.00931 -0.72706 D5 2.93528 -0.00045 0.00000 -0.03863 -0.03883 2.89645 D6 1.11145 -0.00011 0.00000 -0.01727 -0.01698 1.09447 D7 1.29187 0.00009 0.00000 -0.01985 -0.01987 1.27200 D8 -1.33828 -0.00048 0.00000 -0.04930 -0.04940 -1.38767 D9 3.12108 -0.00014 0.00000 -0.02794 -0.02754 3.09353 D10 -0.22718 0.00031 0.00000 0.08222 0.08243 -0.14475 D11 1.96084 0.00030 0.00000 0.08516 0.08522 2.04606 D12 -2.30748 0.00053 0.00000 0.09004 0.09024 -2.21725 D13 -2.41944 0.00027 0.00000 0.08304 0.08319 -2.33625 D14 -0.23143 0.00027 0.00000 0.08598 0.08598 -0.14545 D15 1.78344 0.00050 0.00000 0.09086 0.09100 1.87444 D16 1.81934 0.00033 0.00000 0.08917 0.08924 1.90858 D17 -2.27583 0.00032 0.00000 0.09211 0.09202 -2.18380 D18 -0.26096 0.00055 0.00000 0.09699 0.09704 -0.16392 D19 -0.63717 0.00017 0.00000 -0.01630 -0.01645 -0.65362 D20 2.76161 0.00030 0.00000 -0.02636 -0.02641 2.73520 D21 3.02761 -0.00019 0.00000 -0.03977 -0.04001 2.98760 D22 0.14321 -0.00005 0.00000 -0.04982 -0.04997 0.09324 D23 1.21869 -0.00032 0.00000 -0.04192 -0.04206 1.17663 D24 -1.66571 -0.00019 0.00000 -0.05198 -0.05202 -1.71773 D25 1.28493 -0.00062 0.00000 -0.07551 -0.07480 1.21013 D26 -2.76843 -0.00059 0.00000 -0.05681 -0.05662 -2.82505 D27 -0.69532 -0.00051 0.00000 -0.05008 -0.05011 -0.74543 D28 -2.92522 -0.00034 0.00000 -0.08088 -0.08026 -3.00548 D29 -0.69539 -0.00031 0.00000 -0.06218 -0.06208 -0.75747 D30 1.37772 -0.00023 0.00000 -0.05545 -0.05558 1.32215 D31 -0.82486 0.00076 0.00000 -0.06120 -0.06019 -0.88505 D32 1.40497 0.00079 0.00000 -0.04250 -0.04201 1.36296 D33 -2.80511 0.00087 0.00000 -0.03577 -0.03550 -2.84061 D34 3.07303 0.00035 0.00000 -0.01985 -0.01963 3.05340 D35 0.87121 0.00015 0.00000 -0.01716 -0.01683 0.85438 D36 -1.10798 0.00003 0.00000 -0.02386 -0.02366 -1.13165 D37 -0.39332 0.00030 0.00000 -0.07728 -0.07703 -0.47035 D38 -2.59514 0.00010 0.00000 -0.07459 -0.07423 -2.66937 D39 1.70885 -0.00002 0.00000 -0.08129 -0.08107 1.62779 D40 1.26160 0.00060 0.00000 -0.02393 -0.02436 1.23723 D41 -0.94022 0.00040 0.00000 -0.02124 -0.02156 -0.96179 D42 -2.91942 0.00028 0.00000 -0.02794 -0.02840 -2.94781 D43 -2.85829 0.00077 0.00000 0.06151 0.06106 -2.79723 D44 0.55696 -0.00006 0.00000 0.02362 0.02358 0.58054 D45 -0.05702 0.00059 0.00000 0.00608 0.00641 -0.05061 D46 -2.92495 -0.00024 0.00000 -0.03181 -0.03107 -2.95602 D47 1.70924 -0.00006 0.00000 0.01352 0.01371 1.72295 D48 -1.15869 -0.00088 0.00000 -0.02437 -0.02378 -1.18247 D49 -0.91133 -0.00070 0.00000 -0.06821 -0.06871 -0.98004 D50 3.12804 -0.00042 0.00000 -0.08140 -0.08169 3.04635 D51 1.02369 -0.00132 0.00000 -0.07457 -0.07492 0.94877 D52 -2.95943 -0.00087 0.00000 -0.08361 -0.08374 -3.04318 D53 1.07994 -0.00060 0.00000 -0.09680 -0.09673 0.98321 D54 -1.02441 -0.00150 0.00000 -0.08997 -0.08995 -1.11437 D55 1.21280 -0.00152 0.00000 -0.07421 -0.07436 1.13845 D56 -1.03101 -0.00125 0.00000 -0.08740 -0.08734 -1.11835 D57 -3.13536 -0.00215 0.00000 -0.08057 -0.08056 3.06726 D58 -0.02838 0.00041 0.00000 0.02939 0.02963 0.00125 D59 2.85544 0.00068 0.00000 0.04491 0.04478 2.90022 D60 -2.90083 -0.00006 0.00000 -0.00463 -0.00443 -2.90526 D61 -0.01701 0.00021 0.00000 0.01089 0.01072 -0.00629 D62 0.05816 0.00047 0.00000 0.07442 0.07404 0.13220 D63 -3.08845 -0.00004 0.00000 0.06986 0.06957 -3.01887 D64 -0.06202 -0.00055 0.00000 -0.08104 -0.08085 -0.14287 D65 3.10702 -0.00057 0.00000 -0.09106 -0.09074 3.01628 D66 -0.20981 0.00022 0.00000 0.07149 0.07209 -0.13772 D67 -2.02614 0.00076 0.00000 0.05349 0.05422 -1.97192 D68 1.75156 0.00004 0.00000 0.00590 0.00644 1.75800 D69 1.57569 -0.00018 0.00000 0.10188 0.10195 1.67764 D70 -0.24064 0.00037 0.00000 0.08388 0.08408 -0.15656 D71 -2.74612 -0.00036 0.00000 0.03629 0.03629 -2.70983 D72 -1.96848 0.00007 0.00000 0.05413 0.05442 -1.91406 D73 2.49838 0.00061 0.00000 0.03613 0.03655 2.53492 D74 -0.00710 -0.00012 0.00000 -0.01146 -0.01124 -0.01834 D75 -1.81105 0.00076 0.00000 0.02590 0.02677 -1.78428 D76 1.29928 0.00078 0.00000 0.03759 0.03820 1.33748 D77 0.04233 0.00040 0.00000 0.05680 0.05662 0.09895 D78 -3.13053 0.00042 0.00000 0.06848 0.06805 -3.06248 D79 2.81271 0.00038 0.00000 0.01655 0.01692 2.82963 D80 -0.36015 0.00040 0.00000 0.02824 0.02835 -0.33180 D81 1.98638 -0.00093 0.00000 -0.07191 -0.07237 1.91401 D82 -1.14966 -0.00037 0.00000 -0.06684 -0.06737 -1.21704 D83 -0.03105 -0.00021 0.00000 -0.03811 -0.03788 -0.06893 D84 3.11609 0.00036 0.00000 -0.03304 -0.03289 3.08321 D85 -2.59319 -0.00093 0.00000 -0.08338 -0.08318 -2.67637 D86 0.55395 -0.00036 0.00000 -0.07831 -0.07818 0.47577 Item Value Threshold Converged? Maximum Force 0.006680 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.211725 0.001800 NO RMS Displacement 0.056626 0.001200 NO Predicted change in Energy=-1.543031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279283 1.144839 1.290912 2 6 0 0.189388 0.843651 1.055441 3 6 0 -0.361616 3.521572 1.071119 4 6 0 -1.603003 2.665480 1.185033 5 1 0 -1.910906 0.550311 0.626301 6 1 0 -1.502588 0.797082 2.307856 7 1 0 -2.295219 2.874635 0.365284 8 1 0 -2.131102 2.989684 2.091509 9 1 0 -0.525683 4.584296 0.908440 10 1 0 0.446036 -0.203028 0.908393 11 6 0 0.845234 3.089141 1.602152 12 1 0 1.639157 3.803180 1.809964 13 6 0 1.128755 1.713705 1.595219 14 1 0 2.146203 1.383432 1.793429 15 8 0 -1.721135 2.048685 -1.955738 16 6 0 0.260888 2.916722 -1.105726 17 6 0 0.378790 1.528098 -1.072211 18 1 0 1.063359 3.639217 -1.113260 19 1 0 1.292623 0.962546 -1.184665 20 6 0 -0.867651 0.982648 -1.670200 21 8 0 -1.182871 -0.155545 -1.896887 22 6 0 -1.027962 3.248858 -1.738158 23 8 0 -1.507374 4.310396 -2.036800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517615 0.000000 3 C 2.557202 2.734066 0.000000 4 C 1.558318 2.559008 1.512254 0.000000 5 H 1.092758 2.163665 3.380319 2.209282 0.000000 6 H 1.097713 2.105586 3.202215 2.182138 1.747926 7 H 2.209322 3.282451 2.157672 1.093113 2.370297 8 H 2.184034 3.326194 2.110730 1.098042 2.854096 9 H 3.541760 3.811215 1.087550 2.217877 4.274515 10 H 2.222564 1.087671 3.814634 3.536019 2.490437 11 C 2.896680 2.402343 1.387617 2.519393 3.872241 12 H 3.981643 3.380820 2.151346 3.492349 4.958343 13 C 2.492962 1.389520 2.400890 2.921752 3.395855 14 H 3.470361 2.159888 3.373801 4.008783 4.303071 15 O 3.398957 3.764227 3.630366 3.202942 2.991331 16 C 3.354933 2.995561 2.343504 2.963915 3.649180 17 C 2.912120 2.243044 3.019272 3.211898 3.013921 18 H 4.182097 3.644487 2.610729 3.652369 4.627490 19 H 3.574411 2.499868 3.791265 4.110974 3.702990 20 C 2.993983 2.926735 3.770549 3.394853 2.559143 21 O 3.444177 3.405544 4.796323 4.199158 2.719328 22 C 3.696664 3.882160 2.900074 3.035794 3.694917 23 O 4.598526 4.945633 3.405021 3.618715 4.625277 6 7 8 9 10 6 H 0.000000 7 H 2.952638 0.000000 8 H 2.291144 1.737821 0.000000 9 H 4.153998 2.519765 2.553392 0.000000 10 H 2.599202 4.157097 4.270225 4.884948 0.000000 11 C 3.356162 3.382055 3.017936 2.143861 3.388073 12 H 4.376652 4.292856 3.867285 2.471724 4.276221 13 C 2.876112 3.818913 3.535689 3.383656 2.147487 14 H 3.731236 4.897909 4.578672 4.262360 2.488114 15 O 4.448877 2.529607 4.175376 4.007736 4.239115 16 C 4.388082 2.949462 3.993652 2.730634 3.718038 17 C 3.936854 3.321126 4.294754 3.752518 2.631371 18 H 5.134769 3.748430 4.571326 2.739617 4.385319 19 H 4.476414 4.350981 5.154076 4.561184 2.540899 20 C 4.032680 3.124222 4.446905 4.442769 3.127419 21 O 4.323145 3.941666 5.167099 5.546878 3.244255 22 C 4.754651 2.484040 3.993800 3.006686 4.592650 23 O 5.587435 2.907253 4.379070 3.116597 5.732450 11 12 13 14 15 11 C 0.000000 12 H 1.087819 0.000000 13 C 1.404371 2.161603 0.000000 14 H 2.153730 2.472357 1.087919 0.000000 15 O 4.508590 5.343251 4.565456 5.427257 0.000000 16 C 2.775571 3.344650 3.081485 3.782921 2.324742 17 C 3.131556 3.882197 2.777063 3.369951 2.336946 18 H 2.779141 2.983901 3.323813 3.835357 3.315565 19 H 3.533966 4.142112 2.884242 3.126466 3.294995 20 C 4.252009 5.133326 3.896543 4.608761 1.395135 21 O 5.185024 6.113599 4.586123 5.202847 2.269763 22 C 3.833021 4.473251 4.256705 5.101691 1.402942 23 O 4.502022 4.995550 5.184935 6.048670 2.273237 16 17 18 19 20 16 C 0.000000 17 C 1.394023 0.000000 18 H 1.079822 2.219717 0.000000 19 H 2.211225 1.080549 2.687421 0.000000 20 C 2.309302 1.486177 3.331118 2.214257 0.000000 21 O 3.485571 2.439986 4.478822 2.808106 1.202595 22 C 1.473574 2.320227 2.217319 3.304345 2.272890 23 O 2.436386 3.497032 2.812841 4.446822 3.408453 21 22 23 21 O 0.000000 22 C 3.411621 0.000000 23 O 4.479901 1.202450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151710 -0.922892 1.335422 2 6 0 1.518382 -1.285577 -0.091871 3 6 0 1.290542 1.410782 0.299094 4 6 0 0.912613 0.605615 1.522118 5 1 0 0.297115 -1.510318 1.679977 6 1 0 2.000854 -1.235111 1.957072 7 1 0 -0.115801 0.819238 1.824815 8 1 0 1.533705 0.973286 2.349618 9 1 0 1.066540 2.474318 0.337537 10 1 0 1.494294 -2.344728 -0.338141 11 6 0 2.259099 0.947042 -0.579725 12 1 0 2.757096 1.635706 -1.258762 13 6 0 2.377354 -0.437854 -0.780563 14 1 0 2.964414 -0.801110 -1.621380 15 8 0 -2.013541 -0.088541 0.420024 16 6 0 -0.457653 0.725821 -1.103280 17 6 0 -0.367551 -0.664913 -1.135556 18 1 0 -0.154176 1.416953 -1.875454 19 1 0 -0.104646 -1.267434 -1.993132 20 6 0 -1.404287 -1.178275 -0.202625 21 8 0 -1.726616 -2.309272 0.048742 22 6 0 -1.550832 1.089815 -0.184645 23 8 0 -2.024300 2.160541 0.089689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1989308 0.8618360 0.6638767 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4078110098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.017269 0.004622 0.004236 Ang= 2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678499240 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342516 0.000708409 0.000187076 2 6 -0.002907798 -0.001481974 0.000717824 3 6 0.000083686 0.002044888 -0.000547944 4 6 -0.000136113 -0.000787015 0.000251408 5 1 -0.000218714 0.000159108 -0.000353352 6 1 -0.000375169 -0.000077257 -0.000010520 7 1 -0.000210833 0.000041552 0.000431200 8 1 0.000505643 -0.000259162 0.000398177 9 1 -0.000062085 0.000035242 -0.000333634 10 1 -0.000028045 0.000114543 0.000441722 11 6 -0.000574083 -0.001406121 0.002088032 12 1 -0.000162605 -0.000084663 -0.000277686 13 6 0.003778628 0.001945340 0.000777368 14 1 -0.000147287 -0.000863792 -0.000840675 15 8 0.000011448 -0.000106331 -0.001252132 16 6 -0.001190061 0.003251864 0.000418328 17 6 -0.000294947 -0.002265597 -0.001925942 18 1 0.000109205 -0.000269112 -0.000704516 19 1 0.000422824 0.000218564 0.000800144 20 6 0.001125232 -0.002061475 -0.000999685 21 8 0.000075279 0.000425099 0.000507597 22 6 -0.000274956 0.001052202 -0.000239297 23 8 0.000128235 -0.000334311 0.000466510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778628 RMS 0.001063083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003006935 RMS 0.000512079 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02670 -0.00019 0.00127 0.00709 0.01059 Eigenvalues --- 0.01186 0.01278 0.01735 0.02007 0.02231 Eigenvalues --- 0.02541 0.02687 0.02925 0.03076 0.03348 Eigenvalues --- 0.03629 0.03887 0.04181 0.04243 0.04381 Eigenvalues --- 0.04546 0.04695 0.04883 0.05654 0.05955 Eigenvalues --- 0.06747 0.06938 0.07130 0.07246 0.07937 Eigenvalues --- 0.08082 0.09491 0.10275 0.10731 0.11963 Eigenvalues --- 0.13018 0.16133 0.17142 0.19460 0.20011 Eigenvalues --- 0.21870 0.23906 0.24725 0.25710 0.26072 Eigenvalues --- 0.27393 0.27859 0.28656 0.28893 0.28984 Eigenvalues --- 0.29186 0.29280 0.29451 0.29507 0.29804 Eigenvalues --- 0.29857 0.30087 0.34390 0.37578 0.37930 Eigenvalues --- 0.42008 0.75047 0.75997 Eigenvectors required to have negative eigenvalues: R7 R11 D44 D73 D71 1 -0.54445 -0.52260 0.17643 -0.17020 0.15778 D80 D39 D79 D85 D37 1 -0.15732 -0.14148 -0.13805 0.13699 -0.13596 RFO step: Lambda0=4.103112101D-06 Lambda=-2.43058386D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09477141 RMS(Int)= 0.00420835 Iteration 2 RMS(Cart)= 0.00515058 RMS(Int)= 0.00121395 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00121392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86788 0.00011 0.00000 -0.02589 -0.02710 2.84078 R2 2.94479 -0.00035 0.00000 0.00192 0.00044 2.94524 R3 2.06501 0.00026 0.00000 0.00320 0.00320 2.06821 R4 2.07438 0.00009 0.00000 0.00166 0.00166 2.07604 R5 2.05540 -0.00018 0.00000 -0.00109 -0.00109 2.05431 R6 2.62581 0.00220 0.00000 0.01177 0.01250 2.63831 R7 4.23874 0.00161 0.00000 0.19992 0.19934 4.43807 R8 2.85775 0.00057 0.00000 0.01394 0.01401 2.87175 R9 2.05517 0.00009 0.00000 -0.00030 -0.00030 2.05487 R10 2.62222 0.00125 0.00000 0.00320 0.00436 2.62658 R11 4.42858 0.00122 0.00000 -0.08324 -0.08293 4.34566 R12 2.06568 -0.00018 0.00000 0.00098 0.00098 2.06666 R13 2.07500 0.00001 0.00000 -0.00004 -0.00004 2.07496 R14 2.05568 -0.00023 0.00000 0.00074 0.00074 2.05642 R15 2.65388 -0.00018 0.00000 -0.02255 -0.02060 2.63328 R16 2.05587 -0.00003 0.00000 -0.00176 -0.00176 2.05411 R17 2.63642 0.00086 0.00000 0.01657 0.01626 2.65268 R18 2.65118 0.00092 0.00000 -0.00071 -0.00091 2.65027 R19 2.63432 0.00301 0.00000 0.00087 0.00070 2.63502 R20 2.04057 -0.00009 0.00000 0.00037 0.00037 2.04094 R21 2.78465 0.00020 0.00000 0.01404 0.01425 2.79890 R22 2.04194 0.00016 0.00000 -0.00073 -0.00073 2.04122 R23 2.80847 -0.00027 0.00000 -0.02231 -0.02232 2.78614 R24 2.27257 -0.00052 0.00000 -0.00210 -0.00210 2.27047 R25 2.27230 -0.00046 0.00000 -0.00238 -0.00238 2.26992 A1 1.96509 0.00001 0.00000 0.00352 -0.00096 1.96413 A2 1.93588 0.00023 0.00000 -0.00386 -0.00245 1.93343 A3 1.85223 0.00004 0.00000 0.00948 0.01089 1.86312 A4 1.94928 -0.00016 0.00000 0.00220 0.00296 1.95224 A5 1.90692 -0.00012 0.00000 0.00287 0.00471 1.91163 A6 1.84783 0.00000 0.00000 -0.01487 -0.01554 1.83228 A7 2.02674 0.00028 0.00000 0.00400 0.00340 2.03014 A8 2.05974 0.00011 0.00000 0.05561 0.05280 2.11254 A9 1.73994 0.00067 0.00000 -0.01743 -0.01625 1.72368 A10 2.08927 -0.00045 0.00000 -0.01833 -0.01909 2.07018 A11 1.71679 -0.00023 0.00000 0.00791 0.00839 1.72518 A12 1.69142 -0.00032 0.00000 -0.07480 -0.07500 1.61642 A13 2.02707 0.00019 0.00000 -0.00568 -0.00596 2.02112 A14 2.10447 -0.00058 0.00000 -0.02577 -0.02722 2.07726 A15 1.71319 0.00052 0.00000 0.02808 0.02867 1.74186 A16 2.08630 0.00030 0.00000 0.01638 0.01718 2.10348 A17 1.72474 -0.00026 0.00000 -0.01906 -0.01826 1.70647 A18 1.61483 -0.00005 0.00000 0.02955 0.02891 1.64375 A19 1.96818 0.00049 0.00000 0.01072 0.00754 1.97572 A20 1.94896 -0.00020 0.00000 0.00108 0.00129 1.95025 A21 1.90915 -0.00023 0.00000 -0.00962 -0.00799 1.90117 A22 1.93373 -0.00009 0.00000 0.00326 0.00446 1.93820 A23 1.86486 -0.00015 0.00000 -0.01585 -0.01509 1.84977 A24 1.83178 0.00015 0.00000 0.00911 0.00865 1.84044 A25 2.09822 -0.00041 0.00000 -0.01007 -0.01015 2.08806 A26 2.07021 0.00043 0.00000 0.01065 0.00872 2.07893 A27 2.09033 -0.00007 0.00000 -0.01523 -0.01537 2.07496 A28 2.06996 -0.00055 0.00000 -0.00267 -0.00434 2.06562 A29 2.10939 -0.00078 0.00000 -0.03068 -0.02991 2.07948 A30 2.07743 0.00135 0.00000 0.03137 0.03217 2.10960 A31 1.89618 0.00059 0.00000 0.00945 0.00826 1.90444 A32 1.83095 -0.00019 0.00000 0.04613 0.04289 1.87384 A33 1.60200 -0.00036 0.00000 -0.02155 -0.01941 1.58259 A34 1.67916 0.00107 0.00000 0.06090 0.06199 1.74116 A35 2.21907 0.00014 0.00000 -0.01477 -0.01612 2.20295 A36 1.88474 -0.00037 0.00000 -0.01104 -0.01204 1.87271 A37 2.09000 0.00006 0.00000 -0.00912 -0.01025 2.07975 A38 1.89613 -0.00040 0.00000 -0.04032 -0.04402 1.85211 A39 1.58122 -0.00021 0.00000 -0.00770 -0.00633 1.57489 A40 1.77099 0.00068 0.00000 -0.02433 -0.02220 1.74879 A41 2.20234 0.00025 0.00000 0.00096 -0.00096 2.20138 A42 1.85979 0.00013 0.00000 0.02181 0.02214 1.88193 A43 2.06612 -0.00039 0.00000 0.01906 0.01801 2.08414 A44 1.89124 -0.00019 0.00000 -0.00884 -0.00974 1.88150 A45 2.12264 0.00023 0.00000 -0.00150 -0.00126 2.12138 A46 2.26926 -0.00004 0.00000 0.01009 0.01039 2.27965 A47 1.88167 -0.00011 0.00000 0.00070 0.00025 1.88192 A48 2.11731 0.00018 0.00000 0.00526 0.00545 2.12275 A49 2.28404 -0.00007 0.00000 -0.00607 -0.00584 2.27820 D1 -2.92582 -0.00028 0.00000 -0.07819 -0.07663 -3.00245 D2 0.69770 -0.00004 0.00000 -0.15860 -0.15896 0.53874 D3 -1.10428 -0.00010 0.00000 -0.07744 -0.07490 -1.17918 D4 -0.72706 -0.00030 0.00000 -0.07559 -0.07537 -0.80244 D5 2.89645 -0.00006 0.00000 -0.15600 -0.15770 2.73875 D6 1.09447 -0.00011 0.00000 -0.07484 -0.07364 1.02083 D7 1.27200 -0.00017 0.00000 -0.08977 -0.08892 1.18308 D8 -1.38767 0.00007 0.00000 -0.17019 -0.17125 -1.55893 D9 3.09353 0.00002 0.00000 -0.08902 -0.08719 3.00635 D10 -0.14475 0.00019 0.00000 0.16284 0.16250 0.01775 D11 2.04606 0.00030 0.00000 0.17652 0.17558 2.22164 D12 -2.21725 0.00023 0.00000 0.18242 0.18202 -2.03522 D13 -2.33625 0.00000 0.00000 0.16349 0.16418 -2.17207 D14 -0.14545 0.00010 0.00000 0.17716 0.17727 0.03182 D15 1.87444 0.00003 0.00000 0.18307 0.18371 2.05814 D16 1.90858 0.00017 0.00000 0.17867 0.17860 2.08718 D17 -2.18380 0.00027 0.00000 0.19234 0.19169 -1.99212 D18 -0.16392 0.00021 0.00000 0.19824 0.19813 0.03421 D19 -0.65362 0.00021 0.00000 0.09677 0.09811 -0.55551 D20 2.73520 -0.00005 0.00000 0.10133 0.10273 2.83793 D21 2.98760 0.00024 0.00000 0.00607 0.00697 2.99458 D22 0.09324 -0.00002 0.00000 0.01064 0.01159 0.10483 D23 1.17663 0.00083 0.00000 0.04774 0.04553 1.22217 D24 -1.71773 0.00057 0.00000 0.05230 0.05014 -1.66758 D25 1.21013 -0.00055 0.00000 -0.09840 -0.09704 1.11309 D26 -2.82505 -0.00050 0.00000 -0.11222 -0.11195 -2.93700 D27 -0.74543 -0.00086 0.00000 -0.09751 -0.09750 -0.84293 D28 -3.00548 -0.00015 0.00000 -0.09657 -0.09547 -3.10095 D29 -0.75747 -0.00009 0.00000 -0.11039 -0.11039 -0.86786 D30 1.32215 -0.00046 0.00000 -0.09567 -0.09594 1.22621 D31 -0.88505 -0.00075 0.00000 -0.13220 -0.13042 -1.01547 D32 1.36296 -0.00069 0.00000 -0.14602 -0.14534 1.21762 D33 -2.84061 -0.00106 0.00000 -0.13130 -0.13089 -2.97149 D34 3.05340 -0.00009 0.00000 -0.07305 -0.07416 2.97924 D35 0.85438 -0.00013 0.00000 -0.08538 -0.08542 0.76896 D36 -1.13165 -0.00018 0.00000 -0.08906 -0.08953 -1.22118 D37 -0.47035 -0.00025 0.00000 -0.11132 -0.11164 -0.58199 D38 -2.66937 -0.00029 0.00000 -0.12365 -0.12290 -2.79227 D39 1.62779 -0.00034 0.00000 -0.12733 -0.12701 1.50078 D40 1.23723 -0.00012 0.00000 -0.06487 -0.06702 1.17021 D41 -0.96179 -0.00015 0.00000 -0.07720 -0.07828 -1.04007 D42 -2.94781 -0.00021 0.00000 -0.08088 -0.08239 -3.03020 D43 -2.79723 0.00000 0.00000 -0.02178 -0.02203 -2.81926 D44 0.58054 0.00026 0.00000 0.04989 0.04956 0.63010 D45 -0.05061 -0.00020 0.00000 -0.06650 -0.06691 -0.11752 D46 -2.95602 0.00006 0.00000 0.00516 0.00468 -2.95134 D47 1.72295 -0.00048 0.00000 -0.06862 -0.06779 1.65516 D48 -1.18247 -0.00022 0.00000 0.00304 0.00380 -1.17866 D49 -0.98004 0.00029 0.00000 -0.08906 -0.09143 -1.07147 D50 3.04635 0.00032 0.00000 -0.07726 -0.07778 2.96857 D51 0.94877 0.00021 0.00000 -0.07099 -0.07054 0.87823 D52 -3.04318 0.00003 0.00000 -0.08557 -0.08769 -3.13086 D53 0.98321 0.00006 0.00000 -0.07376 -0.07403 0.90918 D54 -1.11437 -0.00006 0.00000 -0.06750 -0.06679 -1.18116 D55 1.13845 -0.00024 0.00000 -0.10568 -0.10834 1.03010 D56 -1.11835 -0.00021 0.00000 -0.09387 -0.09469 -1.21304 D57 3.06726 -0.00032 0.00000 -0.08761 -0.08745 2.97981 D58 0.00125 -0.00045 0.00000 -0.05403 -0.05347 -0.05222 D59 2.90022 -0.00049 0.00000 -0.06735 -0.06721 2.83301 D60 -2.90526 -0.00014 0.00000 0.01661 0.01689 -2.88837 D61 -0.00629 -0.00019 0.00000 0.00329 0.00315 -0.00314 D62 0.13220 -0.00031 0.00000 -0.07222 -0.07315 0.05905 D63 -3.01887 -0.00034 0.00000 -0.09760 -0.09894 -3.11781 D64 -0.14287 0.00035 0.00000 0.07668 0.07774 -0.06513 D65 3.01628 0.00009 0.00000 0.08292 0.08422 3.10050 D66 -0.13772 0.00041 0.00000 0.12501 0.12454 -0.01318 D67 -1.97192 0.00091 0.00000 0.16913 0.16999 -1.80193 D68 1.75800 0.00108 0.00000 0.09003 0.09022 1.84822 D69 1.67764 -0.00016 0.00000 0.12843 0.12680 1.80444 D70 -0.15656 0.00033 0.00000 0.17255 0.17225 0.01568 D71 -2.70983 0.00050 0.00000 0.09345 0.09248 -2.61735 D72 -1.91406 -0.00057 0.00000 0.04361 0.04273 -1.87133 D73 2.53492 -0.00007 0.00000 0.08773 0.08817 2.62310 D74 -0.01834 0.00009 0.00000 0.00863 0.00840 -0.00994 D75 -1.78428 -0.00044 0.00000 -0.12259 -0.12030 -1.90458 D76 1.33748 -0.00014 0.00000 -0.12947 -0.12740 1.21008 D77 0.09895 -0.00033 0.00000 -0.05254 -0.05293 0.04601 D78 -3.06248 -0.00002 0.00000 -0.05942 -0.06003 -3.12251 D79 2.82963 -0.00066 0.00000 -0.13163 -0.13173 2.69790 D80 -0.33180 -0.00036 0.00000 -0.13851 -0.13883 -0.47062 D81 1.91401 0.00005 0.00000 -0.00771 -0.01064 1.90337 D82 -1.21704 0.00008 0.00000 0.02061 0.01841 -1.19863 D83 -0.06893 0.00016 0.00000 0.03906 0.03949 -0.02944 D84 3.08321 0.00019 0.00000 0.06739 0.06854 -3.13143 D85 -2.67637 0.00008 0.00000 -0.02540 -0.02626 -2.70263 D86 0.47577 0.00011 0.00000 0.00292 0.00279 0.47856 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.374423 0.001800 NO RMS Displacement 0.094959 0.001200 NO Predicted change in Energy=-2.455150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335351 1.186391 1.272618 2 6 0 0.119223 0.840343 1.116744 3 6 0 -0.319389 3.537965 1.066453 4 6 0 -1.588360 2.724205 1.258518 5 1 0 -1.940472 0.667046 0.522997 6 1 0 -1.658332 0.769907 2.236534 7 1 0 -2.348754 3.002918 0.523572 8 1 0 -1.997255 3.026848 2.231589 9 1 0 -0.461218 4.601964 0.892639 10 1 0 0.352453 -0.213047 0.983512 11 6 0 0.873467 3.062470 1.598328 12 1 0 1.709480 3.744643 1.739496 13 6 0 1.116961 1.690437 1.597417 14 1 0 2.123403 1.302504 1.732050 15 8 0 -1.654827 1.939012 -2.072480 16 6 0 0.207731 2.938060 -1.090053 17 6 0 0.422831 1.560380 -1.097968 18 1 0 0.969039 3.703060 -1.130352 19 1 0 1.382517 1.065802 -1.131892 20 6 0 -0.742106 0.925355 -1.740941 21 8 0 -0.984735 -0.232415 -1.951317 22 6 0 -1.097662 3.183754 -1.745251 23 8 0 -1.674601 4.212007 -1.974808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503274 0.000000 3 C 2.569938 2.733509 0.000000 4 C 1.558553 2.546542 1.519665 0.000000 5 H 1.094451 2.150561 3.341471 2.212889 0.000000 6 H 1.098594 2.102045 3.289985 2.186479 1.739653 7 H 2.210843 3.334590 2.167791 1.093629 2.371284 8 H 2.178307 3.240858 2.105710 1.098023 2.913962 9 H 3.546073 3.812732 1.087392 2.220426 4.220001 10 H 2.211491 1.087096 3.811606 3.531265 2.498828 11 C 2.916271 2.395549 1.389925 2.508084 3.848720 12 H 4.004201 3.369228 2.147559 3.485453 4.926827 13 C 2.524557 1.396133 2.399663 2.915869 3.398471 14 H 3.491066 2.146843 3.377504 4.002831 4.287272 15 O 3.443571 3.811230 3.767353 3.422936 2.904477 16 C 3.321395 3.046015 2.299622 2.964366 3.517700 17 C 2.975022 2.348528 3.024310 3.309442 3.001795 18 H 4.173500 3.737215 2.552108 3.633888 4.518428 19 H 3.630843 2.589037 3.720322 4.158182 3.733621 20 C 3.082470 2.985880 3.858223 3.598439 2.574533 21 O 3.539731 3.432569 4.874975 4.405565 2.800838 22 C 3.626774 3.894021 2.938853 3.078084 3.491288 23 O 4.451429 4.913616 3.397088 3.560251 4.344705 6 7 8 9 10 6 H 0.000000 7 H 2.897802 0.000000 8 H 2.282252 1.743974 0.000000 9 H 4.233650 2.501190 2.575497 0.000000 10 H 2.565057 4.224984 4.192343 4.884122 0.000000 11 C 3.474644 3.397257 2.939954 2.156252 3.373198 12 H 4.520869 4.300917 3.807527 2.482760 4.251628 13 C 2.993008 3.858358 3.447681 3.385905 2.141168 14 H 3.852231 4.934776 4.494744 4.274496 2.448157 15 O 4.464797 2.890141 4.452601 4.160282 4.242595 16 C 4.387398 3.023840 3.987875 2.673412 3.774930 17 C 4.009363 3.520226 4.369587 3.741028 2.735427 18 H 5.180963 3.772719 4.534182 2.635556 4.492715 19 H 4.547594 4.518336 5.155731 4.472419 2.677951 20 C 4.084598 3.467795 4.666119 4.531236 3.149073 21 O 4.358495 4.295695 5.398582 5.633238 3.225162 22 C 4.689948 2.597208 4.080336 3.061836 4.592084 23 O 5.439091 2.856271 4.382064 3.137932 5.695762 11 12 13 14 15 11 C 0.000000 12 H 1.088213 0.000000 13 C 1.393472 2.142668 0.000000 14 H 2.162799 2.476980 1.086989 0.000000 15 O 4.596657 5.395371 4.605729 5.399501 0.000000 16 C 2.772377 3.303358 3.099316 3.782738 2.330748 17 C 3.119192 3.804954 2.786366 3.311714 2.325875 18 H 2.804494 2.964120 3.393119 3.910060 3.299113 19 H 3.420514 3.940554 2.812440 2.967677 3.297372 20 C 4.281128 5.106085 3.896937 4.518302 1.403737 21 O 5.187404 6.057878 4.550604 5.058033 2.275697 22 C 3.883244 4.509779 4.278782 5.099606 1.402460 23 O 4.536672 5.046434 5.187671 6.052342 2.275179 16 17 18 19 20 16 C 0.000000 17 C 1.394394 0.000000 18 H 1.080017 2.211440 0.000000 19 H 2.210707 1.080165 2.669475 0.000000 20 C 2.318800 1.474364 3.319109 2.214653 0.000000 21 O 3.495092 2.433836 4.469807 2.821472 1.201481 22 C 1.481115 2.316509 2.217889 3.318617 2.286221 23 O 2.439038 3.492734 2.821518 4.467111 3.424372 21 22 23 21 O 0.000000 22 C 3.424241 0.000000 23 O 4.497705 1.201191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089420 -0.800199 1.440312 2 6 0 1.468792 -1.353495 0.095034 3 6 0 1.398945 1.379057 0.113806 4 6 0 1.061994 0.757997 1.459216 5 1 0 0.142465 -1.228540 1.783273 6 1 0 1.840643 -1.162965 2.155135 7 1 0 0.112256 1.141818 1.842235 8 1 0 1.827054 1.119243 2.159101 9 1 0 1.240328 2.451909 0.034733 10 1 0 1.377496 -2.429902 -0.026581 11 6 0 2.311374 0.737402 -0.715435 12 1 0 2.788999 1.291807 -1.520864 13 6 0 2.329957 -0.655422 -0.753656 14 1 0 2.809423 -1.184535 -1.573228 15 8 0 -2.090021 -0.018297 0.373554 16 6 0 -0.434082 0.703381 -1.099345 17 6 0 -0.432858 -0.690942 -1.113409 18 1 0 -0.148126 1.350060 -1.915723 19 1 0 -0.132531 -1.319267 -1.939101 20 6 0 -1.495514 -1.152455 -0.201533 21 8 0 -1.840954 -2.263497 0.098160 22 6 0 -1.514635 1.133604 -0.182277 23 8 0 -1.888821 2.233894 0.121380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1894446 0.8470618 0.6548266 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6317690313 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.09D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999147 0.032142 -0.005932 0.025230 Ang= 4.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678400239 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002177406 0.001797258 0.000014708 2 6 0.011060829 -0.000442784 0.002274723 3 6 -0.003847326 -0.003319088 0.002127275 4 6 0.000835950 0.001510791 0.000592989 5 1 0.000497353 0.000172481 -0.000346608 6 1 0.000028677 0.000631002 0.000252524 7 1 0.000417484 0.000129231 -0.000593906 8 1 -0.000394479 0.000308097 -0.000206619 9 1 0.000989616 -0.000007686 0.000698002 10 1 -0.000467712 -0.000458170 -0.001535797 11 6 0.003391413 0.012587754 -0.003803235 12 1 -0.000457729 0.000817626 0.001023583 13 6 -0.009763735 -0.015156143 -0.001644796 14 1 0.000382608 0.001308388 0.001848153 15 8 -0.001332369 0.000246598 0.001927693 16 6 0.000263733 -0.000954674 -0.002715805 17 6 0.003838330 0.002040258 -0.001437602 18 1 -0.000180154 0.000348042 0.000798944 19 1 -0.000354336 -0.000613186 0.001148097 20 6 -0.002728474 0.003337094 0.001760635 21 8 0.000043159 -0.001013023 -0.001900679 22 6 0.000225805 -0.004125311 0.000725058 23 8 -0.000271237 0.000855447 -0.001007336 ------------------------------------------------------------------- Cartesian Forces: Max 0.015156143 RMS 0.003357647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010645608 RMS 0.001322951 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02685 0.00007 0.00178 0.00801 0.01057 Eigenvalues --- 0.01191 0.01363 0.01764 0.02018 0.02241 Eigenvalues --- 0.02554 0.02713 0.02929 0.03101 0.03346 Eigenvalues --- 0.03649 0.03881 0.04181 0.04244 0.04376 Eigenvalues --- 0.04583 0.04665 0.04857 0.05621 0.06016 Eigenvalues --- 0.06720 0.06988 0.07125 0.07255 0.08028 Eigenvalues --- 0.08176 0.09484 0.10286 0.10742 0.11973 Eigenvalues --- 0.13043 0.16124 0.17118 0.19491 0.20044 Eigenvalues --- 0.21861 0.23922 0.24746 0.25756 0.26108 Eigenvalues --- 0.27391 0.27874 0.28662 0.28914 0.28983 Eigenvalues --- 0.29213 0.29283 0.29451 0.29507 0.29810 Eigenvalues --- 0.29865 0.30170 0.34411 0.37634 0.37946 Eigenvalues --- 0.41742 0.75051 0.76000 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D71 1 0.56155 0.51178 0.17945 -0.16807 -0.14614 D85 D80 D2 D86 D39 1 -0.14157 0.14080 -0.12680 -0.12466 0.12400 RFO step: Lambda0=4.216806242D-04 Lambda=-2.79514928D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05802697 RMS(Int)= 0.00148205 Iteration 2 RMS(Cart)= 0.00180541 RMS(Int)= 0.00039400 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00039399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84078 0.00295 0.00000 0.03371 0.03378 2.87456 R2 2.94524 0.00033 0.00000 0.00125 0.00118 2.94642 R3 2.06821 -0.00012 0.00000 -0.00092 -0.00092 2.06729 R4 2.07604 -0.00003 0.00000 -0.00242 -0.00242 2.07362 R5 2.05431 0.00053 0.00000 0.00062 0.00062 2.05493 R6 2.63831 -0.00710 0.00000 -0.01007 -0.01032 2.62799 R7 4.43807 0.00013 0.00000 -0.13930 -0.13937 4.29871 R8 2.87175 -0.00228 0.00000 -0.01400 -0.01412 2.85764 R9 2.05487 -0.00025 0.00000 -0.00020 -0.00020 2.05467 R10 2.62658 -0.00073 0.00000 0.00942 0.00975 2.63632 R11 4.34566 0.00090 0.00000 -0.04381 -0.04372 4.30193 R12 2.06666 0.00014 0.00000 -0.00141 -0.00141 2.06525 R13 2.07496 0.00005 0.00000 -0.00020 -0.00020 2.07477 R14 2.05642 0.00029 0.00000 -0.00202 -0.00202 2.05440 R15 2.63328 0.01065 0.00000 0.03474 0.03480 2.66808 R16 2.05411 0.00011 0.00000 0.00117 0.00117 2.05528 R17 2.65268 -0.00117 0.00000 -0.01081 -0.01081 2.64187 R18 2.65027 -0.00171 0.00000 -0.00982 -0.00956 2.64071 R19 2.63502 -0.00103 0.00000 0.01060 0.01041 2.64543 R20 2.04094 0.00009 0.00000 0.00002 0.00002 2.04096 R21 2.79890 0.00022 0.00000 -0.00055 -0.00037 2.79853 R22 2.04122 -0.00007 0.00000 -0.00004 -0.00004 2.04118 R23 2.78614 0.00196 0.00000 0.01257 0.01229 2.79844 R24 2.27047 0.00130 0.00000 0.00152 0.00152 2.27199 R25 2.26992 0.00105 0.00000 0.00241 0.00241 2.27233 A1 1.96413 0.00138 0.00000 0.00672 0.00621 1.97035 A2 1.93343 -0.00078 0.00000 -0.00460 -0.00443 1.92899 A3 1.86312 -0.00009 0.00000 -0.00396 -0.00379 1.85933 A4 1.95224 -0.00050 0.00000 -0.00131 -0.00125 1.95098 A5 1.91163 -0.00057 0.00000 -0.00238 -0.00211 1.90952 A6 1.83228 0.00050 0.00000 0.00525 0.00516 1.83745 A7 2.03014 0.00065 0.00000 -0.00678 -0.00694 2.02320 A8 2.11254 -0.00153 0.00000 -0.03297 -0.03338 2.07916 A9 1.72368 -0.00230 0.00000 0.00392 0.00423 1.72791 A10 2.07018 0.00102 0.00000 0.02548 0.02533 2.09551 A11 1.72518 0.00037 0.00000 -0.00802 -0.00805 1.71713 A12 1.61642 0.00155 0.00000 0.03948 0.03930 1.65571 A13 2.02112 -0.00004 0.00000 0.00131 0.00132 2.02243 A14 2.07726 0.00087 0.00000 0.00160 0.00129 2.07855 A15 1.74186 -0.00128 0.00000 -0.00849 -0.00857 1.73330 A16 2.10348 -0.00080 0.00000 -0.01731 -0.01763 2.08585 A17 1.70647 0.00055 0.00000 0.01157 0.01205 1.71852 A18 1.64375 0.00064 0.00000 0.02966 0.02945 1.67320 A19 1.97572 0.00019 0.00000 -0.00783 -0.00859 1.96713 A20 1.95025 0.00000 0.00000 0.00088 0.00107 1.95131 A21 1.90117 0.00020 0.00000 0.00568 0.00588 1.90705 A22 1.93820 -0.00054 0.00000 -0.00454 -0.00429 1.93390 A23 1.84977 0.00014 0.00000 0.00747 0.00769 1.85746 A24 1.84044 0.00003 0.00000 -0.00042 -0.00053 1.83990 A25 2.08806 0.00097 0.00000 0.01013 0.01002 2.09808 A26 2.07893 -0.00249 0.00000 -0.02001 -0.02087 2.05806 A27 2.07496 0.00176 0.00000 0.02444 0.02415 2.09910 A28 2.06562 0.00156 0.00000 0.00943 0.00833 2.07394 A29 2.07948 0.00090 0.00000 0.03058 0.03096 2.11043 A30 2.10960 -0.00252 0.00000 -0.04312 -0.04253 2.06706 A31 1.90444 -0.00108 0.00000 -0.00590 -0.00675 1.89769 A32 1.87384 0.00065 0.00000 -0.00577 -0.00678 1.86706 A33 1.58259 0.00013 0.00000 0.00482 0.00474 1.58733 A34 1.74116 -0.00122 0.00000 0.00196 0.00305 1.74421 A35 2.20295 -0.00017 0.00000 0.00197 0.00247 2.20542 A36 1.87271 -0.00013 0.00000 -0.00545 -0.00596 1.86674 A37 2.07975 0.00049 0.00000 0.00310 0.00316 2.08291 A38 1.85211 0.00064 0.00000 0.01815 0.01698 1.86909 A39 1.57489 -0.00037 0.00000 0.02899 0.02928 1.60417 A40 1.74879 -0.00062 0.00000 -0.03976 -0.03960 1.70919 A41 2.20138 0.00063 0.00000 0.00901 0.00844 2.20982 A42 1.88193 -0.00124 0.00000 -0.00944 -0.00948 1.87246 A43 2.08414 0.00083 0.00000 -0.00623 -0.00574 2.07840 A44 1.88150 0.00108 0.00000 0.00642 0.00523 1.88673 A45 2.12138 -0.00109 0.00000 -0.00149 -0.00099 2.12039 A46 2.27965 0.00002 0.00000 -0.00423 -0.00373 2.27592 A47 1.88192 0.00131 0.00000 0.00993 0.00950 1.89142 A48 2.12275 -0.00086 0.00000 -0.00434 -0.00413 2.11863 A49 2.27820 -0.00046 0.00000 -0.00564 -0.00542 2.27278 D1 -3.00245 0.00070 0.00000 -0.01236 -0.01191 -3.01435 D2 0.53874 0.00007 0.00000 0.02009 0.01973 0.55846 D3 -1.17918 0.00005 0.00000 -0.02139 -0.02084 -1.20001 D4 -0.80244 0.00049 0.00000 -0.01254 -0.01230 -0.81473 D5 2.73875 -0.00014 0.00000 0.01991 0.01933 2.75808 D6 1.02083 -0.00017 0.00000 -0.02156 -0.02123 0.99961 D7 1.18308 0.00064 0.00000 -0.01080 -0.01047 1.17261 D8 -1.55893 0.00001 0.00000 0.02165 0.02116 -1.53776 D9 3.00635 -0.00001 0.00000 -0.01982 -0.01940 2.98695 D10 0.01775 0.00008 0.00000 0.03758 0.03747 0.05522 D11 2.22164 -0.00050 0.00000 0.02581 0.02567 2.24731 D12 -2.03522 -0.00034 0.00000 0.02927 0.02926 -2.00596 D13 -2.17207 0.00044 0.00000 0.03947 0.03951 -2.13255 D14 0.03182 -0.00015 0.00000 0.02770 0.02771 0.05953 D15 2.05814 0.00001 0.00000 0.03117 0.03130 2.08945 D16 2.08718 0.00047 0.00000 0.03527 0.03522 2.12240 D17 -1.99212 -0.00012 0.00000 0.02350 0.02342 -1.96870 D18 0.03421 0.00004 0.00000 0.02696 0.02701 0.06122 D19 -0.55551 -0.00013 0.00000 -0.07507 -0.07499 -0.63050 D20 2.83793 0.00048 0.00000 -0.05524 -0.05463 2.78330 D21 2.99458 -0.00068 0.00000 -0.03435 -0.03414 2.96043 D22 0.10483 -0.00007 0.00000 -0.01452 -0.01378 0.09105 D23 1.22217 -0.00214 0.00000 -0.05150 -0.05266 1.16950 D24 -1.66758 -0.00153 0.00000 -0.03167 -0.03230 -1.69989 D25 1.11309 -0.00117 0.00000 -0.07079 -0.07095 1.04214 D26 -2.93700 -0.00049 0.00000 -0.04628 -0.04578 -2.98278 D27 -0.84293 0.00021 0.00000 -0.05088 -0.05042 -0.89335 D28 -3.10095 -0.00100 0.00000 -0.07893 -0.07920 3.10303 D29 -0.86786 -0.00032 0.00000 -0.05443 -0.05403 -0.92189 D30 1.22621 0.00039 0.00000 -0.05902 -0.05866 1.16755 D31 -1.01547 0.00041 0.00000 -0.04595 -0.04615 -1.06162 D32 1.21762 0.00109 0.00000 -0.02144 -0.02098 1.19665 D33 -2.97149 0.00179 0.00000 -0.02604 -0.02561 -2.99710 D34 2.97924 -0.00016 0.00000 -0.02229 -0.02204 2.95719 D35 0.76896 0.00014 0.00000 -0.01349 -0.01324 0.75572 D36 -1.22118 0.00028 0.00000 -0.01489 -0.01473 -1.23591 D37 -0.58199 -0.00032 0.00000 -0.06167 -0.06157 -0.64356 D38 -2.79227 -0.00002 0.00000 -0.05288 -0.05277 -2.84504 D39 1.50078 0.00013 0.00000 -0.05428 -0.05426 1.44652 D40 1.17021 -0.00009 0.00000 -0.03139 -0.03165 1.13856 D41 -1.04007 0.00021 0.00000 -0.02259 -0.02285 -1.06291 D42 -3.03020 0.00036 0.00000 -0.02399 -0.02434 -3.05454 D43 -2.81926 0.00055 0.00000 0.06412 0.06419 -2.75507 D44 0.63010 -0.00062 0.00000 0.00701 0.00741 0.63751 D45 -0.11752 0.00060 0.00000 0.02767 0.02806 -0.08946 D46 -2.95134 -0.00058 0.00000 -0.02944 -0.02871 -2.98006 D47 1.65516 0.00148 0.00000 0.05620 0.05639 1.71155 D48 -1.17866 0.00031 0.00000 -0.00090 -0.00038 -1.17905 D49 -1.07147 -0.00052 0.00000 -0.07068 -0.07014 -1.14162 D50 2.96857 -0.00056 0.00000 -0.07325 -0.07294 2.89563 D51 0.87823 -0.00095 0.00000 -0.07762 -0.07751 0.80071 D52 -3.13086 -0.00031 0.00000 -0.07305 -0.07258 3.07974 D53 0.90918 -0.00035 0.00000 -0.07562 -0.07538 0.83380 D54 -1.18116 -0.00074 0.00000 -0.08000 -0.07995 -1.26111 D55 1.03010 0.00029 0.00000 -0.06339 -0.06324 0.96686 D56 -1.21304 0.00025 0.00000 -0.06596 -0.06605 -1.27908 D57 2.97981 -0.00014 0.00000 -0.07034 -0.07062 2.90919 D58 -0.05222 0.00152 0.00000 0.07037 0.07077 0.01856 D59 2.83301 0.00143 0.00000 0.06139 0.06174 2.89475 D60 -2.88837 0.00049 0.00000 0.01615 0.01648 -2.87189 D61 -0.00314 0.00039 0.00000 0.00718 0.00745 0.00431 D62 0.05905 0.00058 0.00000 0.07540 0.07520 0.13425 D63 -3.11781 0.00083 0.00000 0.09372 0.09348 -3.02433 D64 -0.06513 -0.00065 0.00000 -0.05737 -0.05714 -0.12227 D65 3.10050 -0.00049 0.00000 -0.05569 -0.05545 3.04505 D66 -0.01318 -0.00034 0.00000 0.06818 0.06919 0.05601 D67 -1.80193 -0.00066 0.00000 0.01106 0.01173 -1.79020 D68 1.84822 -0.00126 0.00000 0.02742 0.02799 1.87621 D69 1.80444 0.00029 0.00000 0.07082 0.07112 1.87556 D70 0.01568 -0.00003 0.00000 0.01370 0.01366 0.02934 D71 -2.61735 -0.00063 0.00000 0.03005 0.02992 -2.58743 D72 -1.87133 0.00082 0.00000 0.07066 0.07101 -1.80032 D73 2.62310 0.00050 0.00000 0.01354 0.01355 2.63665 D74 -0.00994 -0.00010 0.00000 0.02990 0.02981 0.01987 D75 -1.90458 0.00032 0.00000 0.02292 0.02347 -1.88111 D76 1.21008 0.00013 0.00000 0.02110 0.02164 1.23172 D77 0.04601 0.00050 0.00000 0.01572 0.01545 0.06147 D78 -3.12251 0.00031 0.00000 0.01390 0.01362 -3.10889 D79 2.69790 0.00076 0.00000 0.01542 0.01538 2.71328 D80 -0.47062 0.00057 0.00000 0.01360 0.01355 -0.45708 D81 1.90337 -0.00024 0.00000 -0.06469 -0.06531 1.83806 D82 -1.19863 -0.00050 0.00000 -0.08538 -0.08588 -1.28451 D83 -0.02944 -0.00030 0.00000 -0.06524 -0.06525 -0.09469 D84 -3.13143 -0.00055 0.00000 -0.08592 -0.08582 3.06593 D85 -2.70263 -0.00083 0.00000 -0.05550 -0.05542 -2.75805 D86 0.47856 -0.00109 0.00000 -0.07618 -0.07599 0.40257 Item Value Threshold Converged? Maximum Force 0.010646 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.204980 0.001800 NO RMS Displacement 0.057880 0.001200 NO Predicted change in Energy=-1.494318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346626 1.225720 1.211705 2 6 0 0.116623 0.841332 1.053447 3 6 0 -0.286228 3.547280 1.056550 4 6 0 -1.566986 2.768592 1.256642 5 1 0 -1.953925 0.751344 0.435231 6 1 0 -1.685849 0.781295 2.155904 7 1 0 -2.331961 3.090235 0.545476 8 1 0 -1.950737 3.051064 2.245769 9 1 0 -0.400853 4.617106 0.899944 10 1 0 0.315764 -0.215566 0.892837 11 6 0 0.898924 3.056079 1.604631 12 1 0 1.732622 3.727132 1.795717 13 6 0 1.095028 1.657887 1.610156 14 1 0 2.092861 1.275707 1.813042 15 8 0 -1.689132 1.854284 -1.964009 16 6 0 0.181072 2.942887 -1.087913 17 6 0 0.447332 1.568587 -1.076424 18 1 0 0.909801 3.735623 -1.171493 19 1 0 1.419547 1.100333 -1.123848 20 6 0 -0.709423 0.891044 -1.705571 21 8 0 -0.883848 -0.268764 -1.969982 22 6 0 -1.155899 3.118692 -1.700058 23 8 0 -1.774065 4.121716 -1.940346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521150 0.000000 3 C 2.556982 2.735773 0.000000 4 C 1.559176 2.567130 1.512195 0.000000 5 H 1.093964 2.162743 3.314289 2.212177 0.000000 6 H 1.097314 2.113745 3.289102 2.184524 1.741689 7 H 2.211597 3.363207 2.157571 1.092885 2.371808 8 H 2.183144 3.252464 2.105009 1.097919 2.926905 9 H 3.534569 3.814160 1.087287 2.214522 4.191910 10 H 2.223178 1.087422 3.814211 3.547153 2.509144 11 C 2.923542 2.412654 1.395083 2.506882 3.849421 12 H 4.009975 3.389728 2.157422 3.478048 4.929185 13 C 2.511415 1.390670 2.405027 2.906021 3.390926 14 H 3.492016 2.161292 3.375261 3.991587 4.306947 15 O 3.255389 3.659489 3.736061 3.350145 2.653854 16 C 3.251271 3.001018 2.276485 2.929680 3.417754 17 C 2.927691 2.274778 3.000486 3.307670 2.952798 18 H 4.131671 3.735828 2.535771 3.600759 4.437163 19 H 3.622463 2.550550 3.694774 4.167637 3.732671 20 C 3.004752 2.880452 3.855386 3.610444 2.480188 21 O 3.545529 3.372593 4.907061 4.483672 2.823249 22 C 3.478229 3.793082 2.922141 3.005601 3.286433 23 O 4.301735 4.826843 3.394853 3.477724 4.127363 6 7 8 9 10 6 H 0.000000 7 H 2.888277 0.000000 8 H 2.286939 1.742947 0.000000 9 H 4.235811 2.487200 2.581836 0.000000 10 H 2.568175 4.249638 4.199800 4.885520 0.000000 11 C 3.487060 3.400234 2.920899 2.150072 3.398586 12 H 4.526989 4.299951 3.771836 2.479149 4.285737 13 C 2.966400 3.863860 3.409051 3.391023 2.152121 14 H 3.826309 4.947553 4.437322 4.268173 2.495746 15 O 4.257346 2.870247 4.384398 4.182712 4.057764 16 C 4.322062 3.000834 3.958503 2.663310 3.730595 17 C 3.951991 3.559556 4.357228 3.730806 2.660545 18 H 5.151410 3.724719 4.508767 2.604933 4.497358 19 H 4.527918 4.562912 5.149610 4.447166 2.648951 20 C 3.984526 3.540661 4.671149 4.557133 3.004550 21 O 4.332294 4.439305 5.471021 5.686958 3.104454 22 C 4.540123 2.535025 4.025654 3.094406 4.472826 23 O 5.286347 2.748548 4.324474 3.193489 5.586262 11 12 13 14 15 11 C 0.000000 12 H 1.087143 0.000000 13 C 1.411888 2.173185 0.000000 14 H 2.153751 2.477812 1.087610 0.000000 15 O 4.569194 5.417703 4.534840 5.376275 0.000000 16 C 2.788891 3.367146 3.125079 3.853565 2.334580 17 C 3.099132 3.815820 2.764994 3.338047 2.331074 18 H 2.858104 3.079195 3.476905 4.044535 3.304841 19 H 3.397144 3.939790 2.809084 3.018183 3.307295 20 C 4.269847 5.125037 3.852030 4.514577 1.398016 21 O 5.197183 6.082236 4.521651 5.055439 2.270650 22 C 3.891938 4.575391 4.261237 5.127661 1.397403 23 O 4.565886 5.139136 5.187312 6.094325 2.269146 16 17 18 19 20 16 C 0.000000 17 C 1.399903 0.000000 18 H 1.080029 2.217873 0.000000 19 H 2.220387 1.080145 2.684561 0.000000 20 C 2.320462 1.480869 3.316437 2.216916 0.000000 21 O 3.496685 2.438513 4.459808 2.809982 1.202287 22 C 1.480919 2.315620 2.219708 3.322456 2.271956 23 O 2.436973 3.492768 2.818393 4.471530 3.409666 21 22 23 21 O 0.000000 22 C 3.409066 0.000000 23 O 4.479920 1.202466 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954531 -0.709922 1.479664 2 6 0 1.329864 -1.398466 0.176234 3 6 0 1.465145 1.329750 0.024615 4 6 0 1.074848 0.842663 1.401985 5 1 0 -0.041062 -1.024103 1.806532 6 1 0 1.643484 -1.091247 2.243885 7 1 0 0.163103 1.338101 1.745001 8 1 0 1.865024 1.179442 2.085820 9 1 0 1.390960 2.402226 -0.138127 10 1 0 1.146827 -2.469563 0.134596 11 6 0 2.370469 0.581454 -0.728178 12 1 0 2.936730 1.051597 -1.528298 13 6 0 2.302484 -0.825793 -0.636181 14 1 0 2.830836 -1.419427 -1.378702 15 8 0 -2.023578 0.048463 0.405756 16 6 0 -0.387022 0.686407 -1.132091 17 6 0 -0.420091 -0.712848 -1.105250 18 1 0 -0.100099 1.304165 -1.970252 19 1 0 -0.140326 -1.379369 -1.907867 20 6 0 -1.512836 -1.109605 -0.187936 21 8 0 -1.945308 -2.197928 0.084117 22 6 0 -1.442801 1.161179 -0.208489 23 8 0 -1.793991 2.279372 0.060275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1982612 0.8635818 0.6640275 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3408223497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 0.022080 0.007790 0.021408 Ang= 3.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678991209 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001810803 -0.001088850 -0.000551393 2 6 -0.004071364 0.001807530 -0.000551615 3 6 0.002458685 0.000972768 0.000607097 4 6 -0.000353599 -0.001860718 0.000523962 5 1 -0.000134678 0.000360067 0.000786278 6 1 0.000102728 0.000245816 0.000368043 7 1 -0.000117362 -0.000235003 -0.000495774 8 1 0.000091183 -0.000154687 0.000156381 9 1 0.000175997 0.000271705 -0.000164428 10 1 0.000389810 0.000130738 0.000267106 11 6 -0.004183265 -0.007234761 -0.002028655 12 1 0.000568557 -0.000783943 0.000283018 13 6 0.003668910 0.009884035 0.000829184 14 1 -0.000441034 -0.001886888 -0.000068583 15 8 -0.000021752 -0.000205920 -0.000565364 16 6 -0.000669319 -0.001190761 0.001336158 17 6 -0.001459822 -0.001410479 -0.000126443 18 1 0.000028577 0.000097807 -0.000085642 19 1 0.000153177 0.000322058 -0.000329413 20 6 0.001929538 -0.001074952 -0.000696140 21 8 -0.000089077 0.000097593 0.000454392 22 6 -0.000017572 0.002796757 0.000493212 23 8 0.000180878 0.000140087 -0.000441379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009884035 RMS 0.001906262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007046906 RMS 0.000812990 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03231 0.00097 0.00186 0.00860 0.01108 Eigenvalues --- 0.01183 0.01264 0.01725 0.01996 0.02250 Eigenvalues --- 0.02548 0.02727 0.02922 0.03110 0.03316 Eigenvalues --- 0.03615 0.03882 0.04185 0.04246 0.04384 Eigenvalues --- 0.04588 0.04711 0.04834 0.05649 0.06249 Eigenvalues --- 0.06705 0.07049 0.07136 0.07301 0.08105 Eigenvalues --- 0.08227 0.09524 0.10298 0.10761 0.12055 Eigenvalues --- 0.13088 0.16143 0.17238 0.19473 0.20024 Eigenvalues --- 0.21907 0.23957 0.24750 0.25821 0.26132 Eigenvalues --- 0.27417 0.27912 0.28663 0.28934 0.29003 Eigenvalues --- 0.29262 0.29367 0.29451 0.29507 0.29804 Eigenvalues --- 0.29882 0.30401 0.34834 0.37763 0.37905 Eigenvalues --- 0.42024 0.75049 0.76000 Eigenvectors required to have negative eigenvalues: R11 R7 D44 D73 D71 1 -0.55053 -0.54731 0.16350 -0.15535 0.14138 D43 D39 D37 D38 D80 1 0.13715 -0.13671 -0.13076 -0.12893 -0.12567 RFO step: Lambda0=7.717268245D-05 Lambda=-8.09110336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03640114 RMS(Int)= 0.00049590 Iteration 2 RMS(Cart)= 0.00064226 RMS(Int)= 0.00015635 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87456 -0.00215 0.00000 -0.01042 -0.01036 2.86420 R2 2.94642 -0.00133 0.00000 -0.00201 -0.00202 2.94440 R3 2.06729 -0.00064 0.00000 -0.00189 -0.00189 2.06540 R4 2.07362 0.00018 0.00000 0.00098 0.00098 2.07460 R5 2.05493 -0.00009 0.00000 0.00055 0.00055 2.05548 R6 2.62799 0.00158 0.00000 -0.00012 -0.00009 2.62790 R7 4.29871 0.00011 0.00000 0.00991 0.00992 4.30863 R8 2.85764 0.00086 0.00000 0.00103 0.00097 2.85860 R9 2.05467 0.00027 0.00000 0.00028 0.00028 2.05495 R10 2.63632 -0.00192 0.00000 -0.00706 -0.00696 2.62937 R11 4.30193 -0.00049 0.00000 0.04274 0.04265 4.34458 R12 2.06525 0.00034 0.00000 0.00198 0.00198 2.06724 R13 2.07477 0.00007 0.00000 0.00033 0.00033 2.07510 R14 2.05440 0.00000 0.00000 0.00078 0.00078 2.05518 R15 2.66808 -0.00705 0.00000 -0.02545 -0.02531 2.64277 R16 2.05528 0.00024 0.00000 0.00026 0.00026 2.05554 R17 2.64187 0.00113 0.00000 0.00336 0.00333 2.64520 R18 2.64071 0.00115 0.00000 0.00775 0.00776 2.64847 R19 2.64543 0.00010 0.00000 -0.00698 -0.00710 2.63833 R20 2.04096 0.00010 0.00000 0.00039 0.00039 2.04135 R21 2.79853 -0.00019 0.00000 -0.00586 -0.00583 2.79270 R22 2.04118 0.00001 0.00000 -0.00021 -0.00021 2.04097 R23 2.79844 -0.00102 0.00000 0.00024 0.00022 2.79865 R24 2.27199 -0.00018 0.00000 -0.00038 -0.00038 2.27161 R25 2.27233 0.00011 0.00000 -0.00051 -0.00051 2.27182 A1 1.97035 -0.00040 0.00000 -0.00121 -0.00147 1.96887 A2 1.92899 0.00045 0.00000 0.00654 0.00666 1.93565 A3 1.85933 0.00013 0.00000 -0.00256 -0.00250 1.85683 A4 1.95098 0.00006 0.00000 -0.00270 -0.00273 1.94825 A5 1.90952 -0.00017 0.00000 -0.00178 -0.00160 1.90792 A6 1.83745 -0.00005 0.00000 0.00179 0.00174 1.83919 A7 2.02320 -0.00029 0.00000 -0.00164 -0.00164 2.02156 A8 2.07916 0.00035 0.00000 -0.00051 -0.00055 2.07861 A9 1.72791 0.00140 0.00000 0.00177 0.00168 1.72960 A10 2.09551 -0.00023 0.00000 -0.00141 -0.00137 2.09414 A11 1.71713 -0.00035 0.00000 0.00019 0.00034 1.71748 A12 1.65571 -0.00060 0.00000 0.00614 0.00600 1.66171 A13 2.02243 0.00046 0.00000 0.00733 0.00730 2.02974 A14 2.07855 -0.00074 0.00000 0.00766 0.00734 2.08589 A15 1.73330 0.00093 0.00000 -0.00353 -0.00365 1.72965 A16 2.08585 0.00029 0.00000 0.00002 -0.00025 2.08561 A17 1.71852 -0.00039 0.00000 -0.00557 -0.00539 1.71313 A18 1.67320 -0.00056 0.00000 -0.02316 -0.02316 1.65004 A19 1.96713 -0.00051 0.00000 0.00187 0.00146 1.96859 A20 1.95131 0.00009 0.00000 -0.00028 -0.00022 1.95109 A21 1.90705 -0.00010 0.00000 -0.00083 -0.00065 1.90640 A22 1.93390 0.00040 0.00000 -0.00177 -0.00164 1.93227 A23 1.85746 0.00006 0.00000 0.00023 0.00036 1.85783 A24 1.83990 0.00009 0.00000 0.00073 0.00067 1.84057 A25 2.09808 -0.00006 0.00000 0.00732 0.00738 2.10546 A26 2.05806 0.00201 0.00000 0.00923 0.00916 2.06722 A27 2.09910 -0.00191 0.00000 -0.01408 -0.01412 2.08498 A28 2.07394 -0.00074 0.00000 -0.00001 -0.00016 2.07378 A29 2.11043 -0.00141 0.00000 -0.02873 -0.02879 2.08164 A30 2.06706 0.00223 0.00000 0.03273 0.03284 2.09990 A31 1.89769 0.00049 0.00000 0.00158 0.00157 1.89925 A32 1.86706 -0.00026 0.00000 -0.00417 -0.00475 1.86231 A33 1.58733 -0.00014 0.00000 -0.00723 -0.00705 1.58028 A34 1.74421 0.00058 0.00000 -0.01477 -0.01437 1.72984 A35 2.20542 -0.00014 0.00000 0.00465 0.00463 2.21005 A36 1.86674 0.00065 0.00000 0.01057 0.01054 1.87729 A37 2.08291 -0.00061 0.00000 -0.00203 -0.00230 2.08061 A38 1.86909 -0.00077 0.00000 0.00266 0.00210 1.87119 A39 1.60417 0.00018 0.00000 -0.01261 -0.01236 1.59181 A40 1.70919 0.00086 0.00000 0.02430 0.02442 1.73361 A41 2.20982 -0.00029 0.00000 -0.00627 -0.00633 2.20349 A42 1.87246 0.00043 0.00000 -0.00293 -0.00288 1.86958 A43 2.07840 -0.00025 0.00000 0.00389 0.00386 2.08226 A44 1.88673 -0.00051 0.00000 -0.00035 -0.00043 1.88630 A45 2.12039 0.00034 0.00000 0.00103 0.00106 2.12144 A46 2.27592 0.00018 0.00000 -0.00078 -0.00074 2.27518 A47 1.89142 -0.00103 0.00000 -0.00771 -0.00772 1.88371 A48 2.11863 0.00058 0.00000 0.00165 0.00163 2.12026 A49 2.27278 0.00046 0.00000 0.00627 0.00626 2.27904 D1 -3.01435 -0.00045 0.00000 0.01627 0.01645 -2.99790 D2 0.55846 0.00005 0.00000 0.02512 0.02521 0.58367 D3 -1.20001 -0.00018 0.00000 0.01698 0.01729 -1.18272 D4 -0.81473 -0.00032 0.00000 0.01695 0.01697 -0.79776 D5 2.75808 0.00017 0.00000 0.02580 0.02572 2.78380 D6 0.99961 -0.00005 0.00000 0.01766 0.01781 1.01742 D7 1.17261 -0.00009 0.00000 0.02087 0.02093 1.19354 D8 -1.53776 0.00040 0.00000 0.02972 0.02968 -1.50808 D9 2.98695 0.00018 0.00000 0.02158 0.02177 3.00872 D10 0.05522 -0.00011 0.00000 -0.04536 -0.04534 0.00988 D11 2.24731 0.00009 0.00000 -0.04647 -0.04656 2.20074 D12 -2.00596 0.00020 0.00000 -0.04625 -0.04627 -2.05224 D13 -2.13255 -0.00044 0.00000 -0.05103 -0.05092 -2.18347 D14 0.05953 -0.00024 0.00000 -0.05214 -0.05214 0.00739 D15 2.08945 -0.00014 0.00000 -0.05192 -0.05185 2.03760 D16 2.12240 -0.00030 0.00000 -0.05053 -0.05047 2.07193 D17 -1.96870 -0.00010 0.00000 -0.05164 -0.05169 -2.02039 D18 0.06122 0.00000 0.00000 -0.05142 -0.05140 0.00982 D19 -0.63050 -0.00034 0.00000 -0.00471 -0.00469 -0.63519 D20 2.78330 -0.00100 0.00000 -0.02667 -0.02638 2.75692 D21 2.96043 0.00018 0.00000 0.00456 0.00449 2.96492 D22 0.09105 -0.00048 0.00000 -0.01740 -0.01720 0.07384 D23 1.16950 0.00101 0.00000 0.00088 0.00071 1.17021 D24 -1.69989 0.00035 0.00000 -0.02108 -0.02098 -1.72087 D25 1.04214 0.00062 0.00000 0.04884 0.04894 1.09108 D26 -2.98278 0.00015 0.00000 0.03744 0.03749 -2.94530 D27 -0.89335 0.00004 0.00000 0.04200 0.04196 -0.85139 D28 3.10303 0.00058 0.00000 0.04762 0.04774 -3.13241 D29 -0.92189 0.00011 0.00000 0.03623 0.03629 -0.88560 D30 1.16755 -0.00001 0.00000 0.04078 0.04076 1.20830 D31 -1.06162 0.00014 0.00000 0.04758 0.04775 -1.01387 D32 1.19665 -0.00033 0.00000 0.03619 0.03630 1.23295 D33 -2.99710 -0.00045 0.00000 0.04075 0.04077 -2.95633 D34 2.95719 0.00031 0.00000 0.01799 0.01785 2.97504 D35 0.75572 0.00027 0.00000 0.01832 0.01831 0.77403 D36 -1.23591 -0.00006 0.00000 0.01820 0.01813 -1.21778 D37 -0.64356 0.00043 0.00000 0.05142 0.05141 -0.59215 D38 -2.84504 0.00038 0.00000 0.05175 0.05188 -2.79316 D39 1.44652 0.00005 0.00000 0.05163 0.05170 1.49822 D40 1.13856 0.00012 0.00000 0.02416 0.02392 1.16249 D41 -1.06291 0.00007 0.00000 0.02449 0.02439 -1.03852 D42 -3.05454 -0.00026 0.00000 0.02437 0.02421 -3.03033 D43 -2.75507 -0.00006 0.00000 -0.02002 -0.02002 -2.77510 D44 0.63751 0.00003 0.00000 -0.02887 -0.02895 0.60857 D45 -0.08946 0.00009 0.00000 0.01667 0.01670 -0.07275 D46 -2.98006 0.00018 0.00000 0.00782 0.00778 -2.97227 D47 1.71155 -0.00063 0.00000 -0.00388 -0.00356 1.70800 D48 -1.17905 -0.00055 0.00000 -0.01273 -0.01248 -1.19152 D49 -1.14162 0.00025 0.00000 0.04517 0.04521 -1.09640 D50 2.89563 0.00053 0.00000 0.04418 0.04427 2.93989 D51 0.80071 0.00110 0.00000 0.04956 0.04963 0.85035 D52 3.07974 -0.00037 0.00000 0.03989 0.03993 3.11967 D53 0.83380 -0.00010 0.00000 0.03891 0.03898 0.87278 D54 -1.26111 0.00048 0.00000 0.04429 0.04435 -1.21677 D55 0.96686 -0.00046 0.00000 0.04650 0.04643 1.01329 D56 -1.27908 -0.00018 0.00000 0.04551 0.04548 -1.23360 D57 2.90919 0.00040 0.00000 0.05089 0.05084 2.96004 D58 0.01856 -0.00031 0.00000 0.00456 0.00451 0.02307 D59 2.89475 -0.00023 0.00000 0.01645 0.01670 2.91146 D60 -2.87189 -0.00050 0.00000 -0.00750 -0.00747 -2.87936 D61 0.00431 -0.00042 0.00000 0.00439 0.00472 0.00903 D62 0.13425 -0.00017 0.00000 -0.00954 -0.00967 0.12458 D63 -3.02433 -0.00024 0.00000 -0.01493 -0.01514 -3.03947 D64 -0.12227 0.00020 0.00000 0.00282 0.00298 -0.11929 D65 3.04505 -0.00019 0.00000 -0.00484 -0.00460 3.04045 D66 0.05601 -0.00002 0.00000 -0.05266 -0.05247 0.00355 D67 -1.79020 0.00055 0.00000 -0.03455 -0.03430 -1.82450 D68 1.87621 0.00080 0.00000 -0.02554 -0.02538 1.85082 D69 1.87556 -0.00049 0.00000 -0.06350 -0.06359 1.81197 D70 0.02934 0.00008 0.00000 -0.04539 -0.04542 -0.01607 D71 -2.58743 0.00033 0.00000 -0.03638 -0.03651 -2.62394 D72 -1.80032 -0.00083 0.00000 -0.03869 -0.03864 -1.83897 D73 2.63665 -0.00025 0.00000 -0.02059 -0.02047 2.61617 D74 0.01987 0.00000 0.00000 -0.01158 -0.01156 0.00831 D75 -1.88111 -0.00026 0.00000 0.01297 0.01345 -1.86766 D76 1.23172 0.00018 0.00000 0.02141 0.02184 1.25356 D77 0.06147 -0.00012 0.00000 0.00583 0.00572 0.06719 D78 -3.10889 0.00032 0.00000 0.01427 0.01411 -3.09478 D79 2.71328 -0.00029 0.00000 0.03060 0.03060 2.74388 D80 -0.45708 0.00015 0.00000 0.03904 0.03899 -0.41809 D81 1.83806 -0.00026 0.00000 0.02490 0.02445 1.86251 D82 -1.28451 -0.00017 0.00000 0.03092 0.03055 -1.25396 D83 -0.09469 0.00013 0.00000 0.01344 0.01345 -0.08124 D84 3.06593 0.00022 0.00000 0.01945 0.01955 3.08548 D85 -2.75805 0.00040 0.00000 0.02504 0.02505 -2.73300 D86 0.40257 0.00048 0.00000 0.03106 0.03115 0.43372 Item Value Threshold Converged? Maximum Force 0.007047 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.149499 0.001800 NO RMS Displacement 0.036419 0.001200 NO Predicted change in Energy=-4.075061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326683 1.201167 1.238573 2 6 0 0.136593 0.846299 1.064952 3 6 0 -0.309307 3.541344 1.063654 4 6 0 -1.578595 2.738760 1.245448 5 1 0 -1.942064 0.695498 0.490127 6 1 0 -1.635603 0.778258 2.203430 7 1 0 -2.330016 3.030440 0.505864 8 1 0 -1.995590 3.032565 2.217872 9 1 0 -0.433876 4.608952 0.898708 10 1 0 0.353598 -0.208743 0.913562 11 6 0 0.884910 3.065068 1.595636 12 1 0 1.716128 3.740640 1.783937 13 6 0 1.104620 1.683999 1.608106 14 1 0 2.096720 1.287701 1.812749 15 8 0 -1.693764 1.908831 -1.984033 16 6 0 0.198410 2.934872 -1.095061 17 6 0 0.427907 1.557784 -1.081548 18 1 0 0.946420 3.712392 -1.148477 19 1 0 1.389978 1.070089 -1.136738 20 6 0 -0.748427 0.913608 -1.709708 21 8 0 -0.962960 -0.243017 -1.957095 22 6 0 -1.122362 3.160696 -1.718401 23 8 0 -1.701997 4.182402 -1.974153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515669 0.000000 3 C 2.557749 2.731684 0.000000 4 C 1.558108 2.560441 1.512707 0.000000 5 H 1.092962 2.161939 3.330716 2.208515 0.000000 6 H 1.097831 2.107473 3.269984 2.182784 1.742463 7 H 2.211285 3.341737 2.157641 1.093935 2.367004 8 H 2.181853 3.264228 2.105855 1.098095 2.906862 9 H 3.539154 3.809282 1.087433 2.219961 4.213869 10 H 2.217391 1.087715 3.811184 3.539957 2.503401 11 C 2.914235 2.400946 1.391402 2.509575 3.850817 12 H 4.000631 3.374771 2.158915 3.485532 4.932464 13 C 2.506175 1.390623 2.396946 2.905802 3.392535 14 H 3.472298 2.143860 3.380683 3.991910 4.290899 15 O 3.319748 3.711535 3.724274 3.336405 2.766821 16 C 3.282909 3.005264 2.299052 2.945198 3.479834 17 C 2.930653 2.280030 3.013285 3.291758 2.971610 18 H 4.143822 3.710738 2.549439 3.613107 4.486648 19 H 3.611029 2.543323 3.719731 4.155924 3.726864 20 C 3.018184 2.913164 3.845694 3.571178 2.512293 21 O 3.525656 3.395348 4.886059 4.418855 2.797919 22 C 3.553195 3.832551 2.923317 3.028296 3.409795 23 O 4.398890 4.873002 3.402766 3.530604 4.276541 6 7 8 9 10 6 H 0.000000 7 H 2.904524 0.000000 8 H 2.282914 1.744366 0.000000 9 H 4.221452 2.498274 2.581500 0.000000 10 H 2.568045 4.226146 4.210224 4.881651 0.000000 11 C 3.457152 3.394783 2.947120 2.146737 3.386053 12 H 4.492859 4.302225 3.803489 2.481957 4.267513 13 C 2.946794 3.850268 3.435367 3.380172 2.151487 14 H 3.787136 4.933668 4.467178 4.274353 2.467053 15 O 4.337791 2.803999 4.360032 4.145861 4.131812 16 C 4.346795 2.994166 3.974759 2.679076 3.733760 17 C 3.956870 3.506385 4.351378 3.738142 2.665821 18 H 5.148910 3.733221 4.522156 2.626786 4.469759 19 H 4.516196 4.514363 5.154298 4.471357 2.629301 20 C 4.014729 3.448357 4.633711 4.534131 3.058705 21 O 4.336522 4.318626 5.406117 5.654833 3.158349 22 C 4.617378 2.534315 4.034004 3.069319 4.523140 23 O 5.389323 2.805693 4.356764 3.169134 5.643272 11 12 13 14 15 11 C 0.000000 12 H 1.087556 0.000000 13 C 1.398492 2.152820 0.000000 14 H 2.162095 2.482457 1.087747 0.000000 15 O 4.560754 5.401897 4.559053 5.400845 0.000000 16 C 2.779944 3.352814 3.113361 3.843451 2.328809 17 C 3.106135 3.825621 2.776348 3.351841 2.332210 18 H 2.820102 3.031881 3.426100 3.996396 3.304778 19 H 3.420658 3.970964 2.827098 3.040775 3.306186 20 C 4.268709 5.125593 3.877522 4.543403 1.399781 21 O 5.194222 6.086243 4.549608 5.090821 2.272719 22 C 3.875710 4.545298 4.266817 5.132213 1.401508 23 O 4.547958 5.099213 5.191503 6.095094 2.273607 16 17 18 19 20 16 C 0.000000 17 C 1.396145 0.000000 18 H 1.080237 2.217131 0.000000 19 H 2.213365 1.080034 2.679300 0.000000 20 C 2.315124 1.480983 3.319741 2.219360 0.000000 21 O 3.491541 2.438028 4.465966 2.816656 1.202084 22 C 1.477831 2.319103 2.215635 3.319762 2.278005 23 O 2.437351 3.495977 2.813674 4.466326 3.415296 21 22 23 21 O 0.000000 22 C 3.415793 0.000000 23 O 4.486736 1.202194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020065 -0.776217 1.443556 2 6 0 1.398229 -1.369640 0.101136 3 6 0 1.420496 1.361951 0.098204 4 6 0 1.040732 0.781754 1.442612 5 1 0 0.057845 -1.166101 1.785155 6 1 0 1.758120 -1.148739 2.165868 7 1 0 0.092021 1.200650 1.790703 8 1 0 1.796033 1.133846 2.157710 9 1 0 1.298094 2.436565 -0.014644 10 1 0 1.266115 -2.444945 0.004241 11 6 0 2.335391 0.688533 -0.705209 12 1 0 2.877715 1.214029 -1.487844 13 6 0 2.331456 -0.709883 -0.691103 14 1 0 2.873143 -1.268156 -1.451431 15 8 0 -2.034868 0.007222 0.407054 16 6 0 -0.413900 0.695388 -1.116837 17 6 0 -0.412818 -0.700747 -1.111806 18 1 0 -0.118621 1.337144 -1.934071 19 1 0 -0.128362 -1.342138 -1.932889 20 6 0 -1.490464 -1.134214 -0.193060 21 8 0 -1.884466 -2.236722 0.079416 22 6 0 -1.479729 1.143763 -0.196535 23 8 0 -1.864273 2.249966 0.074964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967524 0.8590010 0.6613250 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5662437932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.015106 -0.002164 -0.013890 Ang= -2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679210962 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040377 -0.000141246 -0.000089344 2 6 -0.003342787 -0.000210198 -0.000548840 3 6 0.001562953 0.001478263 -0.000708984 4 6 -0.000351688 -0.000061783 0.000236862 5 1 -0.000176781 -0.000255447 -0.000121870 6 1 -0.000038220 0.000197082 0.000101096 7 1 0.000088914 -0.000233887 0.000213094 8 1 -0.000076119 0.000009383 -0.000060275 9 1 -0.000301641 0.000002255 0.000042681 10 1 0.000508808 0.000284096 0.000326985 11 6 -0.001090448 0.002176701 0.001069038 12 1 -0.000464688 0.000665159 -0.000085020 13 6 0.002605526 -0.005241374 -0.000214556 14 1 0.000758892 0.001453657 -0.000058314 15 8 0.000097598 0.000029039 -0.000100386 16 6 0.000295473 0.002373389 0.000988771 17 6 -0.000264203 -0.001201352 -0.000519240 18 1 0.000110059 -0.000305510 -0.000219342 19 1 0.000014720 -0.000176507 -0.000119528 20 6 0.000275294 -0.000034060 0.000317488 21 8 -0.000066389 0.000064249 -0.000141925 22 6 -0.000288057 -0.000716213 -0.000383561 23 8 0.000102409 -0.000155695 0.000075171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005241374 RMS 0.001022268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338543 RMS 0.000439798 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02560 -0.00252 0.00363 0.00689 0.01104 Eigenvalues --- 0.01144 0.01602 0.01705 0.02138 0.02200 Eigenvalues --- 0.02504 0.02675 0.02918 0.03095 0.03352 Eigenvalues --- 0.03621 0.03807 0.04140 0.04251 0.04367 Eigenvalues --- 0.04589 0.04710 0.04941 0.05658 0.06173 Eigenvalues --- 0.06750 0.07082 0.07188 0.07310 0.08152 Eigenvalues --- 0.08629 0.09523 0.10298 0.10754 0.12106 Eigenvalues --- 0.13104 0.16197 0.17231 0.19471 0.20031 Eigenvalues --- 0.21897 0.23969 0.24755 0.25834 0.26178 Eigenvalues --- 0.27415 0.27917 0.28666 0.28938 0.29011 Eigenvalues --- 0.29265 0.29380 0.29453 0.29506 0.29824 Eigenvalues --- 0.29887 0.30423 0.35012 0.37893 0.38005 Eigenvalues --- 0.41985 0.75050 0.76009 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D2 1 0.59548 0.53091 0.15836 -0.15058 -0.13846 D8 D43 D71 D19 D37 1 -0.13020 -0.12469 -0.12345 0.12073 0.11669 RFO step: Lambda0=1.119297799D-06 Lambda=-2.70888642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09229320 RMS(Int)= 0.00310605 Iteration 2 RMS(Cart)= 0.00397200 RMS(Int)= 0.00076326 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00076325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 0.00013 0.00000 -0.01591 -0.01579 2.84841 R2 2.94440 0.00051 0.00000 0.00127 0.00132 2.94572 R3 2.06540 0.00030 0.00000 0.00081 0.00081 2.06621 R4 2.07460 0.00002 0.00000 0.00059 0.00059 2.07518 R5 2.05548 -0.00022 0.00000 -0.00211 -0.00211 2.05338 R6 2.62790 0.00164 0.00000 0.00618 0.00635 2.63424 R7 4.30863 0.00022 0.00000 0.04112 0.04099 4.34962 R8 2.85860 0.00086 0.00000 0.01205 0.01198 2.87058 R9 2.05495 0.00003 0.00000 0.00002 0.00002 2.05497 R10 2.62937 -0.00040 0.00000 -0.00147 -0.00131 2.62805 R11 4.34458 0.00001 0.00000 0.01925 0.01915 4.36373 R12 2.06724 -0.00027 0.00000 -0.00201 -0.00201 2.06523 R13 2.07510 -0.00002 0.00000 -0.00098 -0.00098 2.07412 R14 2.05518 0.00004 0.00000 0.00155 0.00155 2.05673 R15 2.64277 0.00334 0.00000 0.05856 0.05890 2.70167 R16 2.05554 0.00015 0.00000 -0.00170 -0.00170 2.05385 R17 2.64520 -0.00018 0.00000 -0.00245 -0.00242 2.64279 R18 2.64847 -0.00016 0.00000 -0.01013 -0.01005 2.63841 R19 2.63833 0.00157 0.00000 0.01214 0.01169 2.65002 R20 2.04135 -0.00013 0.00000 -0.00191 -0.00191 2.03944 R21 2.79270 0.00022 0.00000 0.00243 0.00243 2.79513 R22 2.04097 0.00010 0.00000 -0.00090 -0.00090 2.04007 R23 2.79865 -0.00025 0.00000 -0.00168 -0.00173 2.79693 R24 2.27161 -0.00002 0.00000 0.00040 0.00040 2.27201 R25 2.27182 -0.00020 0.00000 -0.00002 -0.00002 2.27180 A1 1.96887 0.00013 0.00000 0.00051 -0.00144 1.96743 A2 1.93565 -0.00007 0.00000 -0.00442 -0.00385 1.93180 A3 1.85683 0.00005 0.00000 -0.00376 -0.00312 1.85371 A4 1.94825 -0.00005 0.00000 0.00898 0.00940 1.95766 A5 1.90792 -0.00009 0.00000 -0.00587 -0.00515 1.90278 A6 1.83919 0.00002 0.00000 0.00404 0.00374 1.84293 A7 2.02156 0.00027 0.00000 0.02589 0.02605 2.04761 A8 2.07861 0.00030 0.00000 0.00980 0.00971 2.08832 A9 1.72960 0.00007 0.00000 -0.00522 -0.00621 1.72338 A10 2.09414 -0.00054 0.00000 -0.02898 -0.02897 2.06517 A11 1.71748 0.00002 0.00000 -0.02474 -0.02348 1.69400 A12 1.66171 -0.00015 0.00000 0.01358 0.01290 1.67462 A13 2.02974 0.00004 0.00000 -0.01518 -0.01496 2.01477 A14 2.08589 -0.00020 0.00000 0.00385 0.00332 2.08921 A15 1.72965 -0.00013 0.00000 -0.00580 -0.00667 1.72298 A16 2.08561 0.00012 0.00000 0.02066 0.02082 2.10643 A17 1.71313 0.00016 0.00000 -0.00458 -0.00350 1.70964 A18 1.65004 0.00008 0.00000 -0.01065 -0.01112 1.63892 A19 1.96859 0.00044 0.00000 0.00912 0.00712 1.97571 A20 1.95109 -0.00034 0.00000 -0.00443 -0.00416 1.94693 A21 1.90640 -0.00002 0.00000 -0.00073 0.00015 1.90655 A22 1.93227 0.00000 0.00000 0.00159 0.00238 1.93465 A23 1.85783 -0.00012 0.00000 0.00022 0.00068 1.85851 A24 1.84057 0.00004 0.00000 -0.00669 -0.00700 1.83357 A25 2.10546 -0.00102 0.00000 -0.03265 -0.03215 2.07331 A26 2.06722 0.00036 0.00000 0.00683 0.00589 2.07311 A27 2.08498 0.00062 0.00000 0.02395 0.02421 2.10920 A28 2.07378 -0.00103 0.00000 -0.02234 -0.02319 2.05059 A29 2.08164 0.00207 0.00000 0.09718 0.09766 2.17930 A30 2.09990 -0.00102 0.00000 -0.07163 -0.07144 2.02845 A31 1.89925 0.00015 0.00000 -0.00106 -0.00104 1.89821 A32 1.86231 0.00016 0.00000 -0.00418 -0.00752 1.85479 A33 1.58028 -0.00007 0.00000 0.00825 0.00957 1.58985 A34 1.72984 0.00026 0.00000 -0.03544 -0.03390 1.69593 A35 2.21005 0.00022 0.00000 -0.00026 0.00008 2.21013 A36 1.87729 -0.00065 0.00000 -0.00207 -0.00236 1.87493 A37 2.08061 0.00029 0.00000 0.01699 0.01673 2.09734 A38 1.87119 0.00002 0.00000 0.00310 0.00001 1.87121 A39 1.59181 0.00001 0.00000 -0.03599 -0.03451 1.55730 A40 1.73361 -0.00004 0.00000 0.03758 0.03887 1.77248 A41 2.20349 0.00013 0.00000 0.00933 0.00957 2.21307 A42 1.86958 0.00005 0.00000 -0.00680 -0.00678 1.86280 A43 2.08226 -0.00018 0.00000 -0.00165 -0.00170 2.08056 A44 1.88630 0.00013 0.00000 0.00671 0.00641 1.89271 A45 2.12144 -0.00021 0.00000 -0.00472 -0.00459 2.11685 A46 2.27518 0.00008 0.00000 -0.00197 -0.00181 2.27337 A47 1.88371 0.00033 0.00000 0.00232 0.00204 1.88574 A48 2.12026 -0.00013 0.00000 0.00064 0.00076 2.12102 A49 2.27904 -0.00020 0.00000 -0.00285 -0.00271 2.27634 D1 -2.99790 0.00005 0.00000 0.08721 0.08769 -2.91020 D2 0.58367 0.00013 0.00000 0.07895 0.07864 0.66230 D3 -1.18272 0.00019 0.00000 0.06342 0.06450 -1.11822 D4 -0.79776 0.00003 0.00000 0.09607 0.09605 -0.70171 D5 2.78380 0.00011 0.00000 0.08781 0.08699 2.87080 D6 1.01742 0.00017 0.00000 0.07228 0.07285 1.09027 D7 1.19354 0.00005 0.00000 0.09659 0.09686 1.29040 D8 -1.50808 0.00013 0.00000 0.08833 0.08780 -1.42028 D9 3.00872 0.00019 0.00000 0.07280 0.07366 3.08238 D10 0.00988 -0.00003 0.00000 -0.11070 -0.11088 -0.10100 D11 2.20074 0.00004 0.00000 -0.10490 -0.10538 2.09536 D12 -2.05224 -0.00013 0.00000 -0.11615 -0.11628 -2.16852 D13 -2.18347 0.00000 0.00000 -0.11238 -0.11213 -2.29560 D14 0.00739 0.00007 0.00000 -0.10658 -0.10663 -0.09924 D15 2.03760 -0.00010 0.00000 -0.11783 -0.11753 1.92007 D16 2.07193 0.00005 0.00000 -0.11898 -0.11905 1.95289 D17 -2.02039 0.00012 0.00000 -0.11318 -0.11355 -2.13393 D18 0.00982 -0.00005 0.00000 -0.12443 -0.12445 -0.11463 D19 -0.63519 0.00032 0.00000 0.01715 0.01698 -0.61821 D20 2.75692 0.00037 0.00000 0.01353 0.01377 2.77069 D21 2.96492 0.00019 0.00000 -0.00594 -0.00634 2.95858 D22 0.07384 0.00023 0.00000 -0.00957 -0.00955 0.06429 D23 1.17021 0.00038 0.00000 0.02136 0.01976 1.18997 D24 -1.72087 0.00042 0.00000 0.01773 0.01655 -1.70431 D25 1.09108 -0.00016 0.00000 0.10740 0.10681 1.19788 D26 -2.94530 -0.00001 0.00000 0.10346 0.10333 -2.84196 D27 -0.85139 -0.00020 0.00000 0.09899 0.09846 -0.75293 D28 -3.13241 0.00015 0.00000 0.12668 0.12649 -3.00593 D29 -0.88560 0.00030 0.00000 0.12273 0.12301 -0.76259 D30 1.20830 0.00011 0.00000 0.11826 0.11814 1.32644 D31 -1.01387 -0.00044 0.00000 0.09507 0.09495 -0.91892 D32 1.23295 -0.00029 0.00000 0.09113 0.09147 1.32442 D33 -2.95633 -0.00048 0.00000 0.08665 0.08660 -2.86973 D34 2.97504 -0.00006 0.00000 0.05516 0.05492 3.02996 D35 0.77403 0.00006 0.00000 0.05274 0.05301 0.82704 D36 -1.21778 0.00008 0.00000 0.05971 0.05971 -1.15807 D37 -0.59215 -0.00014 0.00000 0.08303 0.08294 -0.50921 D38 -2.79316 -0.00003 0.00000 0.08060 0.08104 -2.71212 D39 1.49822 0.00000 0.00000 0.08757 0.08774 1.58595 D40 1.16249 -0.00018 0.00000 0.06798 0.06666 1.22914 D41 -1.03852 -0.00007 0.00000 0.06555 0.06475 -0.97377 D42 -3.03033 -0.00004 0.00000 0.07252 0.07145 -2.95888 D43 -2.77510 0.00006 0.00000 -0.00199 -0.00244 -2.77754 D44 0.60857 0.00016 0.00000 0.00330 0.00333 0.61189 D45 -0.07275 -0.00005 0.00000 0.01788 0.01810 -0.05466 D46 -2.97227 0.00005 0.00000 0.02316 0.02386 -2.94841 D47 1.70800 0.00021 0.00000 0.01036 0.01134 1.71934 D48 -1.19152 0.00031 0.00000 0.01565 0.01710 -1.17442 D49 -1.09640 0.00049 0.00000 0.11092 0.11140 -0.98500 D50 2.93989 0.00024 0.00000 0.10902 0.10950 3.04940 D51 0.85035 -0.00007 0.00000 0.09379 0.09424 0.94458 D52 3.11967 0.00044 0.00000 0.12940 0.12949 -3.03403 D53 0.87278 0.00019 0.00000 0.12750 0.12759 1.00037 D54 -1.21677 -0.00011 0.00000 0.11227 0.11232 -1.10444 D55 1.01329 0.00028 0.00000 0.11130 0.11110 1.12438 D56 -1.23360 0.00003 0.00000 0.10940 0.10920 -1.12441 D57 2.96004 -0.00028 0.00000 0.09417 0.09393 3.05396 D58 0.02307 -0.00054 0.00000 -0.06102 -0.06071 -0.03765 D59 2.91146 -0.00013 0.00000 -0.03242 -0.03332 2.87814 D60 -2.87936 -0.00020 0.00000 -0.04778 -0.04678 -2.92614 D61 0.00903 0.00021 0.00000 -0.01919 -0.01938 -0.01035 D62 0.12458 -0.00003 0.00000 -0.00293 -0.00378 0.12081 D63 -3.03947 0.00008 0.00000 -0.00221 -0.00329 -3.04276 D64 -0.11929 -0.00004 0.00000 -0.02127 -0.02059 -0.13988 D65 3.04045 -0.00005 0.00000 -0.02716 -0.02608 3.01437 D66 0.00355 0.00004 0.00000 -0.12305 -0.12266 -0.11911 D67 -1.82450 -0.00006 0.00000 -0.08214 -0.08117 -1.90567 D68 1.85082 0.00001 0.00000 -0.08235 -0.08174 1.76908 D69 1.81197 0.00018 0.00000 -0.11564 -0.11611 1.69586 D70 -0.01607 0.00009 0.00000 -0.07473 -0.07463 -0.09071 D71 -2.62394 0.00016 0.00000 -0.07494 -0.07519 -2.69913 D72 -1.83897 -0.00007 0.00000 -0.08072 -0.08084 -1.91981 D73 2.61617 -0.00016 0.00000 -0.03982 -0.03936 2.57681 D74 0.00831 -0.00009 0.00000 -0.04002 -0.03992 -0.03162 D75 -1.86766 -0.00002 0.00000 0.05838 0.06063 -1.80702 D76 1.25356 -0.00001 0.00000 0.06504 0.06684 1.32040 D77 0.06719 0.00006 0.00000 0.03906 0.03868 0.10587 D78 -3.09478 0.00007 0.00000 0.04572 0.04489 -3.04989 D79 2.74388 -0.00016 0.00000 0.06555 0.06601 2.80989 D80 -0.41809 -0.00014 0.00000 0.07222 0.07221 -0.34588 D81 1.86251 0.00010 0.00000 0.04410 0.04184 1.90434 D82 -1.25396 -0.00002 0.00000 0.04333 0.04132 -1.21264 D83 -0.08124 0.00008 0.00000 0.02791 0.02840 -0.05284 D84 3.08548 -0.00003 0.00000 0.02714 0.02788 3.11336 D85 -2.73300 0.00005 0.00000 0.02358 0.02363 -2.70937 D86 0.43372 -0.00007 0.00000 0.02281 0.02311 0.45683 Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.398390 0.001800 NO RMS Displacement 0.092218 0.001200 NO Predicted change in Energy=-1.375325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287556 1.143056 1.292621 2 6 0 0.172243 0.827974 1.088406 3 6 0 -0.345093 3.521659 1.053873 4 6 0 -1.593924 2.668283 1.194124 5 1 0 -1.908730 0.552824 0.613449 6 1 0 -1.538580 0.792064 2.302424 7 1 0 -2.304500 2.884054 0.392316 8 1 0 -2.093950 2.996855 2.114279 9 1 0 -0.520158 4.579634 0.873388 10 1 0 0.439296 -0.211900 0.920941 11 6 0 0.853728 3.084847 1.607127 12 1 0 1.634855 3.815367 1.808964 13 6 0 1.141822 1.684515 1.607482 14 1 0 2.173092 1.406451 1.808486 15 8 0 -1.718259 2.047154 -1.981690 16 6 0 0.247366 2.924354 -1.096603 17 6 0 0.379270 1.528243 -1.094409 18 1 0 1.049030 3.646891 -1.098511 19 1 0 1.297098 0.965282 -1.172593 20 6 0 -0.856436 0.982578 -1.699294 21 8 0 -1.173779 -0.154694 -1.926045 22 6 0 -1.044901 3.246168 -1.740241 23 8 0 -1.527892 4.307947 -2.031089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507313 0.000000 3 C 2.569628 2.743130 0.000000 4 C 1.558807 2.552892 1.519046 0.000000 5 H 1.093391 2.152147 3.384215 2.216179 0.000000 6 H 1.098140 2.098105 3.230167 2.179814 1.745532 7 H 2.208121 3.293366 2.164133 1.092872 2.374904 8 H 2.182193 3.300317 2.111488 1.097575 2.874036 9 H 3.546086 3.821074 1.087444 2.215651 4.267423 10 H 2.226223 1.086600 3.817381 3.536109 2.488489 11 C 2.907672 2.413911 1.390706 2.516962 3.876816 12 H 3.993537 3.403374 2.139304 3.481213 4.962906 13 C 2.508822 1.393982 2.427446 2.936490 3.402159 14 H 3.508786 2.203758 3.374137 4.019960 4.337979 15 O 3.424034 3.806032 3.643404 3.238372 3.000675 16 C 3.352223 3.028979 2.309184 2.950145 3.632793 17 C 2.936764 2.301720 3.018861 3.229639 3.017145 18 H 4.176880 3.673915 2.567493 3.633050 4.610032 19 H 3.576215 2.529084 3.766830 4.106041 3.692884 20 C 3.027073 2.975458 3.779991 3.428900 2.576973 21 O 3.472306 3.444463 4.804394 4.228614 2.736744 22 C 3.698676 3.915398 2.893562 3.040703 3.679695 23 O 4.595797 4.973119 3.396213 3.618682 4.608641 6 7 8 9 10 6 H 0.000000 7 H 2.934548 0.000000 8 H 2.281434 1.738450 0.000000 9 H 4.174328 2.508046 2.553786 0.000000 10 H 2.613127 4.170466 4.258814 4.886882 0.000000 11 C 3.385769 3.389761 2.992281 2.158778 3.392808 12 H 4.410732 4.288677 3.829774 2.470524 4.293812 13 C 2.909290 3.846122 3.528356 3.418009 2.135713 14 H 3.794464 4.923178 4.564049 4.265806 2.532359 15 O 4.467793 2.584567 4.221379 4.000046 4.264227 16 C 4.391999 2.954746 3.974517 2.685128 3.734088 17 C 3.969708 3.354280 4.309213 3.740613 2.663331 18 H 5.139273 3.748419 4.541243 2.687145 4.397752 19 H 4.488521 4.370599 5.141014 4.533431 2.550385 20 C 4.063910 3.176056 4.486880 4.435154 3.157741 21 O 4.348492 3.985890 5.206073 5.538764 3.272707 22 C 4.754943 2.503101 4.002497 2.980695 4.609009 23 O 5.580403 2.916074 4.384457 3.086313 5.745723 11 12 13 14 15 11 C 0.000000 12 H 1.088374 0.000000 13 C 1.429660 2.196408 0.000000 14 H 2.144361 2.468315 1.086849 0.000000 15 O 4.535585 5.360877 4.603664 5.469785 0.000000 16 C 2.775534 3.340861 3.106337 3.801578 2.327346 17 C 3.153795 3.903460 2.811782 3.414590 2.335843 18 H 2.770291 2.970688 3.343939 3.838453 3.316179 19 H 3.523631 4.138448 2.875800 3.138284 3.304158 20 C 4.275116 5.151611 3.926897 4.654270 1.398502 21 O 5.204682 6.131892 4.607658 5.252184 2.268853 22 C 3.851712 4.483518 4.292757 5.131618 1.396188 23 O 4.517157 4.999161 5.220055 6.071104 2.269331 16 17 18 19 20 16 C 0.000000 17 C 1.402330 0.000000 18 H 1.079225 2.221995 0.000000 19 H 2.223888 1.079558 2.694077 0.000000 20 C 2.313463 1.480069 3.330210 2.217075 0.000000 21 O 3.491155 2.436361 4.480819 2.815540 1.202294 22 C 1.479117 2.323064 2.226419 3.318075 2.271791 23 O 2.437034 3.498770 2.819082 4.459932 3.408668 21 22 23 21 O 0.000000 22 C 3.408371 0.000000 23 O 4.477901 1.202185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155572 -0.910727 1.350458 2 6 0 1.547166 -1.295622 -0.053287 3 6 0 1.283222 1.415907 0.267191 4 6 0 0.928282 0.622811 1.513191 5 1 0 0.292618 -1.493353 1.684167 6 1 0 1.988025 -1.219709 1.996573 7 1 0 -0.091036 0.845265 1.838578 8 1 0 1.573032 1.000654 2.317058 9 1 0 1.037278 2.474617 0.301563 10 1 0 1.509510 -2.350800 -0.309959 11 6 0 2.269099 0.943785 -0.592582 12 1 0 2.755112 1.645065 -1.268271 13 6 0 2.397702 -0.467197 -0.783689 14 1 0 2.992164 -0.784076 -1.636592 15 8 0 -2.032296 -0.087867 0.410026 16 6 0 -0.452702 0.728507 -1.091625 17 6 0 -0.384076 -0.671346 -1.138873 18 1 0 -0.145709 1.414761 -1.865923 19 1 0 -0.087922 -1.276167 -1.982632 20 6 0 -1.421695 -1.180243 -0.214224 21 8 0 -1.743375 -2.308813 0.047241 22 6 0 -1.557294 1.087169 -0.175642 23 8 0 -2.026169 2.159864 0.097724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970597 0.8528152 0.6576551 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1086296393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998807 -0.036153 0.000174 -0.032813 Ang= -5.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.677571240 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 -0.001269300 0.001384328 0.001993970 2 6 0.013688744 -0.000865459 0.002153838 3 6 -0.002118505 -0.004712439 0.002473812 4 6 0.000695401 0.000778112 -0.000729889 5 1 -0.000105878 0.000889491 -0.000557596 6 1 -0.000418174 -0.000165176 -0.000011220 7 1 -0.000204554 0.000083390 -0.000000372 8 1 0.000331936 -0.000235202 0.000347655 9 1 0.001479703 0.000332977 0.000756915 10 1 -0.002206349 -0.001545131 0.000561430 11 6 -0.001994243 -0.010720976 -0.001536013 12 1 0.001891053 -0.002770970 -0.000125142 13 6 -0.009194060 0.024067867 0.000348749 14 1 -0.001590862 -0.007186363 -0.002193632 15 8 -0.000394034 -0.000718290 -0.001051266 16 6 0.000138959 -0.006986011 -0.000806214 17 6 -0.000875516 0.008155641 -0.001898316 18 1 -0.000162363 0.000365182 -0.001326645 19 1 0.000434195 0.000268373 0.000433352 20 6 -0.000053209 -0.002128530 0.000934787 21 8 0.000245492 -0.000623839 -0.000384837 22 6 0.002071122 0.001815989 0.000000743 23 8 -0.000389560 0.000517036 0.000615890 ------------------------------------------------------------------- Cartesian Forces: Max 0.024067867 RMS 0.004241180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014551052 RMS 0.001841183 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02580 -0.00332 0.00147 0.00723 0.01119 Eigenvalues --- 0.01227 0.01601 0.01694 0.02141 0.02193 Eigenvalues --- 0.02508 0.02638 0.02909 0.03083 0.03365 Eigenvalues --- 0.03606 0.03800 0.04143 0.04257 0.04350 Eigenvalues --- 0.04570 0.04700 0.04941 0.05676 0.06390 Eigenvalues --- 0.06791 0.07085 0.07221 0.07491 0.08157 Eigenvalues --- 0.09508 0.10002 0.10307 0.10738 0.12129 Eigenvalues --- 0.13271 0.16269 0.17225 0.19468 0.20033 Eigenvalues --- 0.21908 0.24101 0.24753 0.25808 0.26305 Eigenvalues --- 0.27418 0.27931 0.28663 0.28941 0.29027 Eigenvalues --- 0.29269 0.29405 0.29460 0.29508 0.29859 Eigenvalues --- 0.29927 0.30501 0.35673 0.37951 0.38503 Eigenvalues --- 0.42004 0.75049 0.76019 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D71 1 -0.59075 -0.52920 -0.15484 0.15113 0.13548 D43 D37 D2 D39 D19 1 0.12849 -0.12767 0.12739 -0.12074 -0.12066 RFO step: Lambda0=1.773256150D-04 Lambda=-4.07212344D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.04424595 RMS(Int)= 0.00184999 Iteration 2 RMS(Cart)= 0.00272607 RMS(Int)= 0.00047488 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00047488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84841 0.00185 0.00000 0.00576 0.00604 2.85445 R2 2.94572 -0.00222 0.00000 0.00143 0.00220 2.94792 R3 2.06621 -0.00007 0.00000 -0.00157 -0.00157 2.06464 R4 2.07518 0.00014 0.00000 -0.00016 -0.00016 2.07502 R5 2.05338 0.00085 0.00000 0.00163 0.00163 2.05501 R6 2.63424 -0.00640 0.00000 -0.01476 -0.01482 2.61943 R7 4.34962 0.00137 0.00000 0.10274 0.10229 4.45191 R8 2.87058 -0.00229 0.00000 -0.00220 -0.00188 2.86870 R9 2.05497 -0.00004 0.00000 0.00033 0.00033 2.05530 R10 2.62805 -0.00168 0.00000 -0.00200 -0.00211 2.62595 R11 4.36373 0.00217 0.00000 -0.21859 -0.21848 4.14525 R12 2.06523 0.00015 0.00000 -0.00044 -0.00044 2.06478 R13 2.07412 0.00007 0.00000 -0.00024 -0.00024 2.07387 R14 2.05673 -0.00053 0.00000 -0.00046 -0.00046 2.05627 R15 2.70167 -0.01455 0.00000 -0.05333 -0.05352 2.64815 R16 2.05385 -0.00008 0.00000 0.00268 0.00268 2.05653 R17 2.64279 0.00074 0.00000 0.00943 0.00924 2.65203 R18 2.63841 0.00177 0.00000 -0.00656 -0.00663 2.63178 R19 2.65002 -0.00628 0.00000 -0.01869 -0.01913 2.63089 R20 2.03944 0.00013 0.00000 0.00055 0.00055 2.03999 R21 2.79513 -0.00090 0.00000 0.01240 0.01254 2.80767 R22 2.04007 0.00020 0.00000 -0.00115 -0.00115 2.03892 R23 2.79693 0.00038 0.00000 -0.00895 -0.00899 2.78793 R24 2.27201 0.00060 0.00000 0.00097 0.00097 2.27297 R25 2.27180 0.00046 0.00000 -0.00032 -0.00032 2.27148 A1 1.96743 -0.00102 0.00000 -0.01474 -0.01474 1.95269 A2 1.93180 0.00064 0.00000 0.00293 0.00292 1.93472 A3 1.85371 0.00047 0.00000 0.01157 0.01155 1.86526 A4 1.95766 0.00011 0.00000 0.00053 0.00038 1.95804 A5 1.90278 -0.00010 0.00000 0.00556 0.00575 1.90852 A6 1.84293 -0.00003 0.00000 -0.00438 -0.00441 1.83852 A7 2.04761 -0.00078 0.00000 -0.00567 -0.00546 2.04215 A8 2.08832 -0.00160 0.00000 0.00502 0.00407 2.09239 A9 1.72338 0.00123 0.00000 -0.03058 -0.03098 1.69240 A10 2.06517 0.00215 0.00000 0.01818 0.01796 2.08313 A11 1.69400 0.00007 0.00000 0.01353 0.01366 1.70766 A12 1.67462 -0.00071 0.00000 -0.02316 -0.02292 1.65169 A13 2.01477 -0.00010 0.00000 -0.01444 -0.01387 2.00090 A14 2.08921 0.00033 0.00000 -0.00571 -0.00705 2.08215 A15 1.72298 0.00169 0.00000 0.04517 0.04475 1.76773 A16 2.10643 -0.00025 0.00000 0.00388 0.00367 2.11009 A17 1.70964 -0.00040 0.00000 -0.02671 -0.02659 1.68305 A18 1.63892 -0.00118 0.00000 0.02222 0.02273 1.66165 A19 1.97571 -0.00161 0.00000 -0.00124 -0.00122 1.97448 A20 1.94693 0.00088 0.00000 0.00552 0.00533 1.95227 A21 1.90655 -0.00008 0.00000 -0.00323 -0.00319 1.90336 A22 1.93465 0.00053 0.00000 0.01099 0.01091 1.94556 A23 1.85851 0.00050 0.00000 -0.01209 -0.01209 1.84642 A24 1.83357 -0.00014 0.00000 -0.00114 -0.00107 1.83250 A25 2.07331 0.00298 0.00000 0.03394 0.03311 2.10642 A26 2.07311 0.00022 0.00000 -0.01564 -0.01572 2.05739 A27 2.10920 -0.00325 0.00000 -0.02989 -0.03012 2.07907 A28 2.05059 0.00367 0.00000 0.02282 0.02309 2.07368 A29 2.17930 -0.00954 0.00000 -0.07654 -0.07678 2.10252 A30 2.02845 0.00579 0.00000 0.05670 0.05668 2.08514 A31 1.89821 -0.00069 0.00000 -0.00072 -0.00106 1.89715 A32 1.85479 -0.00041 0.00000 0.03070 0.02985 1.88465 A33 1.58985 0.00044 0.00000 0.04813 0.04885 1.63870 A34 1.69593 0.00004 0.00000 -0.01087 -0.01036 1.68557 A35 2.21013 -0.00079 0.00000 -0.01885 -0.02047 2.18966 A36 1.87493 0.00131 0.00000 -0.00850 -0.00896 1.86597 A37 2.09734 -0.00061 0.00000 -0.00743 -0.00840 2.08894 A38 1.87121 -0.00059 0.00000 -0.03468 -0.03587 1.83534 A39 1.55730 0.00021 0.00000 -0.04488 -0.04443 1.51286 A40 1.77248 0.00001 0.00000 0.02342 0.02423 1.79671 A41 2.21307 -0.00085 0.00000 0.01259 0.01104 2.22411 A42 1.86280 0.00146 0.00000 0.01467 0.01449 1.87728 A43 2.08056 -0.00048 0.00000 0.00551 0.00511 2.08567 A44 1.89271 -0.00122 0.00000 -0.00558 -0.00590 1.88681 A45 2.11685 0.00093 0.00000 -0.00194 -0.00191 2.11494 A46 2.27337 0.00031 0.00000 0.00804 0.00807 2.28144 A47 1.88574 -0.00082 0.00000 0.00179 0.00179 1.88753 A48 2.12102 0.00058 0.00000 0.00650 0.00638 2.12740 A49 2.27634 0.00024 0.00000 -0.00856 -0.00866 2.26768 D1 -2.91020 -0.00075 0.00000 0.02270 0.02272 -2.88748 D2 0.66230 -0.00071 0.00000 -0.02525 -0.02503 0.63728 D3 -1.11822 -0.00018 0.00000 0.01957 0.01983 -1.09839 D4 -0.70171 -0.00088 0.00000 0.01425 0.01416 -0.68755 D5 2.87080 -0.00084 0.00000 -0.03369 -0.03359 2.83721 D6 1.09027 -0.00031 0.00000 0.01113 0.01127 1.10154 D7 1.29040 -0.00035 0.00000 0.01682 0.01676 1.30715 D8 -1.42028 -0.00032 0.00000 -0.03112 -0.03099 -1.45127 D9 3.08238 0.00021 0.00000 0.01370 0.01387 3.09624 D10 -0.10100 -0.00003 0.00000 0.02224 0.02234 -0.07866 D11 2.09536 0.00012 0.00000 0.04056 0.04055 2.13591 D12 -2.16852 0.00041 0.00000 0.04040 0.04037 -2.12815 D13 -2.29560 -0.00017 0.00000 0.02969 0.02982 -2.26578 D14 -0.09924 -0.00002 0.00000 0.04802 0.04802 -0.05121 D15 1.92007 0.00027 0.00000 0.04786 0.04784 1.96791 D16 1.95289 -0.00013 0.00000 0.03128 0.03140 1.98429 D17 -2.13393 0.00002 0.00000 0.04961 0.04961 -2.08433 D18 -0.11463 0.00031 0.00000 0.04945 0.04943 -0.06520 D19 -0.61821 -0.00038 0.00000 0.03247 0.03264 -0.58557 D20 2.77069 -0.00092 0.00000 0.00894 0.00952 2.78021 D21 2.95858 0.00038 0.00000 -0.01010 -0.01042 2.94816 D22 0.06429 -0.00016 0.00000 -0.03363 -0.03355 0.03075 D23 1.18997 0.00024 0.00000 -0.01642 -0.01667 1.17330 D24 -1.70431 -0.00030 0.00000 -0.03996 -0.03980 -1.74411 D25 1.19788 0.00048 0.00000 0.06126 0.06019 1.25807 D26 -2.84196 -0.00048 0.00000 0.04950 0.05012 -2.79184 D27 -0.75293 -0.00093 0.00000 0.04730 0.04717 -0.70576 D28 -3.00593 -0.00003 0.00000 0.05173 0.05069 -2.95524 D29 -0.76259 -0.00099 0.00000 0.03997 0.04063 -0.72197 D30 1.32644 -0.00144 0.00000 0.03777 0.03767 1.36411 D31 -0.91892 0.00205 0.00000 0.06828 0.06691 -0.85201 D32 1.32442 0.00108 0.00000 0.05652 0.05684 1.38126 D33 -2.86973 0.00063 0.00000 0.05432 0.05389 -2.81584 D34 3.02996 0.00071 0.00000 0.00150 0.00106 3.03101 D35 0.82704 0.00037 0.00000 -0.01384 -0.01413 0.81291 D36 -1.15807 0.00000 0.00000 -0.01129 -0.01152 -1.16959 D37 -0.50921 0.00059 0.00000 -0.03992 -0.04012 -0.54933 D38 -2.71212 0.00024 0.00000 -0.05526 -0.05531 -2.76743 D39 1.58595 -0.00013 0.00000 -0.05271 -0.05270 1.53325 D40 1.22914 0.00031 0.00000 0.01213 0.01213 1.24128 D41 -0.97377 -0.00004 0.00000 -0.00320 -0.00306 -0.97682 D42 -2.95888 -0.00041 0.00000 -0.00066 -0.00045 -2.95933 D43 -2.77754 -0.00026 0.00000 0.00186 0.00122 -2.77631 D44 0.61189 0.00042 0.00000 0.05729 0.05715 0.66904 D45 -0.05466 -0.00035 0.00000 -0.04612 -0.04681 -0.10147 D46 -2.94841 0.00033 0.00000 0.00931 0.00911 -2.93930 D47 1.71934 -0.00159 0.00000 -0.06307 -0.06331 1.65602 D48 -1.17442 -0.00092 0.00000 -0.00764 -0.00739 -1.18181 D49 -0.98500 -0.00147 0.00000 0.05595 0.05656 -0.92844 D50 3.04940 -0.00069 0.00000 0.04945 0.04863 3.09803 D51 0.94458 -0.00015 0.00000 0.05044 0.05032 0.99491 D52 -3.03403 -0.00167 0.00000 0.06680 0.06762 -2.96641 D53 1.00037 -0.00089 0.00000 0.06030 0.05969 1.06006 D54 -1.10444 -0.00035 0.00000 0.06129 0.06138 -1.04306 D55 1.12438 -0.00110 0.00000 0.06269 0.06395 1.18833 D56 -1.12441 -0.00032 0.00000 0.05619 0.05602 -1.06839 D57 3.05396 0.00022 0.00000 0.05718 0.05771 3.11167 D58 -0.03765 0.00071 0.00000 -0.05227 -0.05226 -0.08991 D59 2.87814 -0.00098 0.00000 -0.04952 -0.04836 2.82978 D60 -2.92614 0.00048 0.00000 -0.00505 -0.00649 -2.93263 D61 -0.01035 -0.00121 0.00000 -0.00230 -0.00259 -0.01295 D62 0.12081 -0.00040 0.00000 -0.03496 -0.03482 0.08598 D63 -3.04276 -0.00005 0.00000 -0.01224 -0.01235 -3.05511 D64 -0.13988 0.00035 0.00000 0.00769 0.00784 -0.13204 D65 3.01437 0.00046 0.00000 0.02795 0.02824 3.04261 D66 -0.11911 -0.00012 0.00000 -0.06460 -0.06468 -0.18379 D67 -1.90567 0.00051 0.00000 0.01832 0.01889 -1.88678 D68 1.76908 0.00027 0.00000 -0.04647 -0.04669 1.72240 D69 1.69586 -0.00025 0.00000 0.01637 0.01556 1.71141 D70 -0.09071 0.00038 0.00000 0.09929 0.09913 0.00843 D71 -2.69913 0.00013 0.00000 0.03450 0.03355 -2.66558 D72 -1.91981 -0.00049 0.00000 -0.06132 -0.06124 -1.98105 D73 2.57681 0.00013 0.00000 0.02160 0.02233 2.59914 D74 -0.03162 -0.00011 0.00000 -0.04320 -0.04325 -0.07487 D75 -1.80702 0.00001 0.00000 -0.00311 -0.00256 -1.80959 D76 1.32040 -0.00012 0.00000 -0.02564 -0.02499 1.29540 D77 0.10587 -0.00009 0.00000 0.02373 0.02346 0.12933 D78 -3.04989 -0.00022 0.00000 0.00121 0.00103 -3.04886 D79 2.80989 -0.00042 0.00000 -0.05164 -0.05194 2.75795 D80 -0.34588 -0.00055 0.00000 -0.07417 -0.07437 -0.42024 D81 1.90434 0.00007 0.00000 0.02588 0.02522 1.92957 D82 -1.21264 -0.00034 0.00000 0.00064 0.00006 -1.21259 D83 -0.05284 0.00021 0.00000 0.04943 0.04962 -0.00321 D84 3.11336 -0.00019 0.00000 0.02418 0.02446 3.13782 D85 -2.70937 0.00019 0.00000 -0.01178 -0.01164 -2.72101 D86 0.45683 -0.00021 0.00000 -0.03702 -0.03681 0.42002 Item Value Threshold Converged? Maximum Force 0.014551 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.208458 0.001800 NO RMS Displacement 0.045232 0.001200 NO Predicted change in Energy=-2.043448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274775 1.111161 1.318005 2 6 0 0.197970 0.826589 1.140029 3 6 0 -0.356240 3.486244 0.980785 4 6 0 -1.596215 2.629864 1.163957 5 1 0 -1.874389 0.492312 0.646304 6 1 0 -1.542482 0.783561 2.331284 7 1 0 -2.328719 2.812530 0.374066 8 1 0 -2.074657 2.989904 2.083660 9 1 0 -0.556097 4.532942 0.763077 10 1 0 0.485469 -0.210967 0.987066 11 6 0 0.833892 3.097358 1.583546 12 1 0 1.627267 3.819974 1.763583 13 6 0 1.137839 1.729670 1.611705 14 1 0 2.161608 1.412516 1.800489 15 8 0 -1.715355 2.116570 -1.994647 16 6 0 0.256472 2.925627 -1.049497 17 6 0 0.357832 1.538037 -1.100130 18 1 0 1.086746 3.615296 -1.068510 19 1 0 1.259324 0.947996 -1.157490 20 6 0 -0.887341 1.022381 -1.700283 21 8 0 -1.235028 -0.103846 -1.940004 22 6 0 -1.018729 3.290561 -1.718941 23 8 0 -1.470350 4.373328 -1.980649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510507 0.000000 3 C 2.568743 2.721447 0.000000 4 C 1.559973 2.543909 1.518050 0.000000 5 H 1.092563 2.156427 3.373467 2.216861 0.000000 6 H 1.098054 2.109529 3.245845 2.185034 1.741879 7 H 2.212798 3.303758 2.170868 1.092637 2.379904 8 H 2.180761 3.276463 2.101343 1.097447 2.888610 9 H 3.540202 3.801022 1.087620 2.205506 4.251849 10 H 2.226208 1.087463 3.791818 3.526333 2.485890 11 C 2.908946 2.399479 1.389592 2.509985 3.872915 12 H 3.994753 3.375213 2.158344 3.488087 4.958149 13 C 2.507891 1.386141 2.390792 2.913053 3.396553 14 H 3.483150 2.152997 3.363305 4.001043 4.297463 15 O 3.489788 3.892436 3.546321 3.202255 3.104534 16 C 3.352920 3.033712 2.193571 2.901604 3.652031 17 C 2.948729 2.355849 2.938641 3.183783 3.020990 18 H 4.188428 3.666668 2.509676 3.626743 4.632703 19 H 3.546315 2.533733 3.691201 4.046220 3.644376 20 C 3.044347 3.046901 3.679784 3.360115 2.600328 21 O 3.477420 3.522186 4.710841 4.151891 2.730051 22 C 3.746783 3.965504 2.786701 3.013488 3.762544 23 O 4.643394 5.010118 3.286069 3.597785 4.703873 6 7 8 9 10 6 H 0.000000 7 H 2.926702 0.000000 8 H 2.283085 1.737447 0.000000 9 H 4.182115 2.500667 2.535928 0.000000 10 H 2.628420 4.175758 4.242917 4.862068 0.000000 11 C 3.399989 3.397951 2.953187 2.160125 3.379675 12 H 4.425991 4.312252 3.807323 2.505277 4.260888 13 C 2.932070 3.836842 3.482967 3.383478 2.140522 14 H 3.794419 4.915054 4.529269 4.266052 2.471194 15 O 4.529953 2.543889 4.186215 3.845487 4.376262 16 C 4.387979 2.953394 3.905761 2.555221 3.746766 17 C 3.994374 3.318906 4.261624 3.643660 2.726114 18 H 5.146860 3.793529 4.507967 2.625970 4.384885 19 H 4.477577 4.323910 5.078373 4.453782 2.557571 20 C 4.091427 3.095986 4.427086 4.301384 3.260000 21 O 4.373319 3.880249 5.144526 5.409935 3.396958 22 C 4.792044 2.515008 3.957924 2.813886 4.673948 23 O 5.611096 2.952553 4.335627 2.896440 5.800718 11 12 13 14 15 11 C 0.000000 12 H 1.088132 0.000000 13 C 1.401338 2.152203 0.000000 14 H 2.156058 2.466320 1.088269 0.000000 15 O 4.501563 5.310272 4.614779 5.470794 0.000000 16 C 2.701078 3.254590 3.047806 3.747195 2.331519 17 C 3.140100 3.875506 2.828283 3.418034 2.330872 18 H 2.713963 2.890468 3.277461 3.773423 3.309936 19 H 3.509135 4.112944 2.879968 3.127225 3.303803 20 C 4.248729 5.113525 3.945995 4.658723 1.403392 21 O 5.190717 6.107835 4.648324 5.275205 2.272432 22 C 3.791563 4.405626 4.263845 5.101763 1.392679 23 O 4.431830 4.890879 5.166874 6.021174 2.270061 16 17 18 19 20 16 C 0.000000 17 C 1.392208 0.000000 18 H 1.079519 2.201663 0.000000 19 H 2.220000 1.078947 2.674358 0.000000 20 C 2.313909 1.475310 3.319543 2.215474 0.000000 21 O 3.492174 2.436877 4.470140 2.817888 1.202805 22 C 1.485755 2.312831 2.227451 3.315473 2.272059 23 O 2.438195 3.486608 2.818750 4.456637 3.412822 21 22 23 21 O 0.000000 22 C 3.408468 0.000000 23 O 4.483538 1.202014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215505 -0.960182 1.318580 2 6 0 1.652191 -1.247767 -0.098542 3 6 0 1.156494 1.398033 0.301831 4 6 0 0.872647 0.547352 1.526677 5 1 0 0.391657 -1.615014 1.612119 6 1 0 2.053265 -1.236403 1.972478 7 1 0 -0.151321 0.686392 1.881658 8 1 0 1.507405 0.952238 2.325138 9 1 0 0.826634 2.431396 0.381026 10 1 0 1.676877 -2.290675 -0.405637 11 6 0 2.201107 1.045231 -0.543911 12 1 0 2.646546 1.779220 -1.212398 13 6 0 2.414327 -0.318016 -0.788543 14 1 0 3.009995 -0.621071 -1.647418 15 8 0 -2.043606 -0.127789 0.389096 16 6 0 -0.432571 0.736378 -1.057888 17 6 0 -0.371166 -0.651576 -1.147640 18 1 0 -0.153213 1.427396 -1.838795 19 1 0 -0.036385 -1.240264 -1.987578 20 6 0 -1.391305 -1.202197 -0.235132 21 8 0 -1.694492 -2.340588 0.007531 22 6 0 -1.570955 1.061508 -0.160202 23 8 0 -2.043040 2.127653 0.131877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2053201 0.8607861 0.6618756 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9543116619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.015645 0.001589 -0.014279 Ang= -2.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.677818486 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539464 0.001609004 0.000869002 2 6 0.000344676 -0.003589356 -0.003012036 3 6 -0.006839583 0.002664750 -0.003028745 4 6 -0.000632225 -0.000614965 0.002975218 5 1 -0.000048127 0.000398309 -0.001365201 6 1 0.000138530 0.000275667 0.000484506 7 1 0.000737033 -0.000098713 -0.000647787 8 1 -0.000102790 -0.000373208 0.000281688 9 1 0.001846359 0.000884818 0.002376781 10 1 -0.000876347 -0.000345069 0.001144993 11 6 0.005705053 -0.000333656 0.000295690 12 1 -0.000902712 0.000723440 -0.000187188 13 6 0.000336601 -0.000817765 0.003655191 14 1 -0.000523110 -0.000279489 0.000004366 15 8 -0.000569896 0.000166552 -0.000327577 16 6 -0.002364529 0.003000438 -0.002321120 17 6 0.000735580 -0.005918726 0.002341807 18 1 -0.000527664 0.001411254 -0.001395299 19 1 0.000621624 0.000460549 -0.000815017 20 6 0.001696959 -0.002005574 -0.001648741 21 8 -0.000083966 0.000287916 0.000552779 22 6 0.001210637 0.002487278 0.000101876 23 8 -0.000441567 0.000006545 -0.000335184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839583 RMS 0.001894179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006000876 RMS 0.000897992 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02025 0.00034 0.00234 0.00746 0.00813 Eigenvalues --- 0.01219 0.01605 0.01744 0.01988 0.02183 Eigenvalues --- 0.02481 0.02644 0.02935 0.03075 0.03369 Eigenvalues --- 0.03610 0.03814 0.04144 0.04254 0.04345 Eigenvalues --- 0.04606 0.04697 0.04843 0.05666 0.06376 Eigenvalues --- 0.06824 0.07063 0.07227 0.07564 0.08150 Eigenvalues --- 0.09550 0.10286 0.10481 0.10811 0.12127 Eigenvalues --- 0.13350 0.16284 0.17230 0.19477 0.20042 Eigenvalues --- 0.21914 0.24236 0.24755 0.25806 0.26413 Eigenvalues --- 0.27414 0.27932 0.28664 0.28940 0.29028 Eigenvalues --- 0.29270 0.29408 0.29462 0.29509 0.29867 Eigenvalues --- 0.29928 0.30491 0.36122 0.37961 0.39225 Eigenvalues --- 0.42056 0.75050 0.76019 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D44 D80 1 -0.56506 -0.55198 -0.15052 0.14582 -0.14370 D71 D37 D19 D39 D38 1 0.13971 -0.13767 -0.13090 -0.12680 -0.12517 RFO step: Lambda0=9.460830440D-06 Lambda=-2.15462157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06647321 RMS(Int)= 0.00152283 Iteration 2 RMS(Cart)= 0.00189969 RMS(Int)= 0.00054858 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00054858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85445 0.00032 0.00000 0.00529 0.00578 2.86022 R2 2.94792 -0.00016 0.00000 -0.00445 -0.00346 2.94446 R3 2.06464 0.00064 0.00000 0.00215 0.00215 2.06679 R4 2.07502 0.00033 0.00000 0.00004 0.00004 2.07506 R5 2.05501 -0.00007 0.00000 0.00002 0.00002 2.05503 R6 2.61943 0.00208 0.00000 0.00917 0.00887 2.62830 R7 4.45191 0.00117 0.00000 -0.10536 -0.10568 4.34623 R8 2.86870 0.00036 0.00000 -0.00510 -0.00483 2.86387 R9 2.05530 0.00004 0.00000 -0.00015 -0.00015 2.05515 R10 2.62595 0.00465 0.00000 0.00234 0.00218 2.62813 R11 4.14525 0.00286 0.00000 0.16327 0.16328 4.30853 R12 2.06478 -0.00004 0.00000 0.00108 0.00108 2.06587 R13 2.07387 0.00016 0.00000 0.00075 0.00075 2.07463 R14 2.05627 -0.00021 0.00000 -0.00061 -0.00061 2.05566 R15 2.64815 0.00224 0.00000 0.00276 0.00227 2.65042 R16 2.05653 -0.00041 0.00000 -0.00096 -0.00096 2.05557 R17 2.65203 0.00177 0.00000 -0.00452 -0.00457 2.64746 R18 2.63178 0.00139 0.00000 0.01349 0.01353 2.64531 R19 2.63089 0.00600 0.00000 0.01318 0.01270 2.64359 R20 2.03999 0.00052 0.00000 0.00108 0.00108 2.04107 R21 2.80767 -0.00029 0.00000 -0.01071 -0.01065 2.79702 R22 2.03892 0.00031 0.00000 0.00212 0.00212 2.04104 R23 2.78793 -0.00039 0.00000 0.00750 0.00745 2.79538 R24 2.27297 -0.00035 0.00000 -0.00101 -0.00101 2.27196 R25 2.27148 0.00024 0.00000 0.00010 0.00010 2.27158 A1 1.95269 0.00152 0.00000 0.01147 0.01131 1.96400 A2 1.93472 -0.00048 0.00000 -0.00168 -0.00154 1.93319 A3 1.86526 -0.00045 0.00000 -0.00554 -0.00555 1.85971 A4 1.95804 -0.00066 0.00000 -0.00589 -0.00603 1.95201 A5 1.90852 -0.00070 0.00000 -0.00367 -0.00342 1.90510 A6 1.83852 0.00069 0.00000 0.00476 0.00472 1.84324 A7 2.04215 0.00052 0.00000 -0.01254 -0.01257 2.02957 A8 2.09239 -0.00103 0.00000 -0.00794 -0.00852 2.08387 A9 1.69240 -0.00029 0.00000 0.02706 0.02642 1.71882 A10 2.08313 0.00026 0.00000 0.00227 0.00161 2.08474 A11 1.70766 0.00017 0.00000 0.00919 0.00988 1.71755 A12 1.65169 0.00076 0.00000 0.01145 0.01155 1.66324 A13 2.00090 0.00113 0.00000 0.01815 0.01889 2.01979 A14 2.08215 -0.00095 0.00000 0.00491 0.00443 2.08658 A15 1.76773 0.00020 0.00000 -0.02675 -0.02762 1.74010 A16 2.11009 -0.00051 0.00000 -0.01834 -0.01859 2.09150 A17 1.68305 0.00049 0.00000 0.03078 0.03135 1.71440 A18 1.66165 0.00006 0.00000 -0.01524 -0.01502 1.64662 A19 1.97448 0.00040 0.00000 -0.00197 -0.00240 1.97208 A20 1.95227 -0.00003 0.00000 -0.00384 -0.00389 1.94838 A21 1.90336 -0.00040 0.00000 0.00206 0.00226 1.90562 A22 1.94556 -0.00073 0.00000 -0.00991 -0.00988 1.93568 A23 1.84642 0.00045 0.00000 0.00983 0.01002 1.85644 A24 1.83250 0.00034 0.00000 0.00563 0.00561 1.83811 A25 2.10642 -0.00088 0.00000 -0.00895 -0.00928 2.09715 A26 2.05739 -0.00023 0.00000 0.01047 0.01022 2.06761 A27 2.07907 0.00133 0.00000 0.00964 0.00936 2.08843 A28 2.07368 0.00014 0.00000 -0.00402 -0.00418 2.06950 A29 2.10252 -0.00057 0.00000 -0.00758 -0.00755 2.09497 A30 2.08514 0.00036 0.00000 0.00761 0.00750 2.09263 A31 1.89715 0.00142 0.00000 0.00252 0.00231 1.89946 A32 1.88465 -0.00086 0.00000 -0.02125 -0.02328 1.86137 A33 1.63870 0.00023 0.00000 -0.03095 -0.03026 1.60844 A34 1.68557 0.00077 0.00000 0.02572 0.02685 1.71242 A35 2.18966 0.00034 0.00000 0.01236 0.01247 2.20213 A36 1.86597 0.00045 0.00000 0.00751 0.00714 1.87311 A37 2.08894 -0.00089 0.00000 -0.00278 -0.00291 2.08602 A38 1.83534 0.00042 0.00000 0.03370 0.03180 1.86714 A39 1.51286 -0.00010 0.00000 0.04893 0.04999 1.56285 A40 1.79671 0.00061 0.00000 -0.02925 -0.02828 1.76843 A41 2.22411 0.00048 0.00000 -0.01407 -0.01532 2.20878 A42 1.87728 -0.00083 0.00000 -0.00560 -0.00595 1.87134 A43 2.08567 -0.00003 0.00000 -0.00841 -0.00880 2.07686 A44 1.88681 -0.00015 0.00000 0.00072 0.00038 1.88719 A45 2.11494 0.00012 0.00000 0.00469 0.00482 2.11975 A46 2.28144 0.00003 0.00000 -0.00540 -0.00527 2.27617 A47 1.88753 -0.00086 0.00000 -0.00245 -0.00264 1.88489 A48 2.12740 -0.00012 0.00000 -0.00607 -0.00604 2.12136 A49 2.26768 0.00099 0.00000 0.00902 0.00907 2.27675 D1 -2.88748 -0.00058 0.00000 -0.06809 -0.06774 -2.95522 D2 0.63728 0.00007 0.00000 -0.01766 -0.01772 0.61956 D3 -1.09839 -0.00042 0.00000 -0.04568 -0.04517 -1.14356 D4 -0.68755 -0.00066 0.00000 -0.06842 -0.06826 -0.75581 D5 2.83721 -0.00001 0.00000 -0.01799 -0.01823 2.81897 D6 1.10154 -0.00050 0.00000 -0.04600 -0.04569 1.05585 D7 1.30715 -0.00033 0.00000 -0.06671 -0.06652 1.24063 D8 -1.45127 0.00032 0.00000 -0.01628 -0.01650 -1.46777 D9 3.09624 -0.00016 0.00000 -0.04429 -0.04395 3.05229 D10 -0.07866 0.00054 0.00000 0.03110 0.03123 -0.04743 D11 2.13591 -0.00016 0.00000 0.01276 0.01271 2.14862 D12 -2.12815 -0.00001 0.00000 0.01869 0.01870 -2.10945 D13 -2.26578 0.00049 0.00000 0.02895 0.02915 -2.23663 D14 -0.05121 -0.00020 0.00000 0.01061 0.01062 -0.04059 D15 1.96791 -0.00005 0.00000 0.01654 0.01661 1.98453 D16 1.98429 0.00047 0.00000 0.02891 0.02906 2.01335 D17 -2.08433 -0.00023 0.00000 0.01057 0.01053 -2.07380 D18 -0.06520 -0.00008 0.00000 0.01650 0.01652 -0.04868 D19 -0.58557 -0.00038 0.00000 -0.02885 -0.02886 -0.61442 D20 2.78021 -0.00008 0.00000 -0.00966 -0.00948 2.77073 D21 2.94816 0.00023 0.00000 0.02606 0.02594 2.97410 D22 0.03075 0.00054 0.00000 0.04525 0.04532 0.07606 D23 1.17330 -0.00047 0.00000 0.00814 0.00719 1.18048 D24 -1.74411 -0.00016 0.00000 0.02733 0.02656 -1.71755 D25 1.25807 -0.00152 0.00000 -0.08259 -0.08429 1.17378 D26 -2.79184 -0.00099 0.00000 -0.07805 -0.07762 -2.86946 D27 -0.70576 -0.00101 0.00000 -0.07724 -0.07761 -0.78338 D28 -2.95524 -0.00102 0.00000 -0.08751 -0.08880 -3.04404 D29 -0.72197 -0.00048 0.00000 -0.08297 -0.08213 -0.80410 D30 1.36411 -0.00050 0.00000 -0.08216 -0.08212 1.28199 D31 -0.85201 -0.00057 0.00000 -0.08120 -0.08280 -0.93481 D32 1.38126 -0.00003 0.00000 -0.07666 -0.07613 1.30514 D33 -2.81584 -0.00005 0.00000 -0.07585 -0.07612 -2.89196 D34 3.03101 0.00055 0.00000 -0.01172 -0.01197 3.01905 D35 0.81291 0.00088 0.00000 0.00337 0.00330 0.81621 D36 -1.16959 0.00059 0.00000 -0.00393 -0.00403 -1.17362 D37 -0.54933 -0.00033 0.00000 -0.00555 -0.00556 -0.55488 D38 -2.76743 0.00000 0.00000 0.00954 0.00971 -2.75772 D39 1.53325 -0.00030 0.00000 0.00224 0.00238 1.53564 D40 1.24128 -0.00045 0.00000 -0.03868 -0.03902 1.20226 D41 -0.97682 -0.00012 0.00000 -0.02359 -0.02376 -1.00058 D42 -2.95933 -0.00042 0.00000 -0.03090 -0.03108 -2.99041 D43 -2.77631 0.00040 0.00000 0.00025 -0.00019 -2.77650 D44 0.66904 -0.00065 0.00000 -0.04245 -0.04245 0.62659 D45 -0.10147 -0.00014 0.00000 0.01660 0.01636 -0.08510 D46 -2.93930 -0.00118 0.00000 -0.02610 -0.02589 -2.96519 D47 1.65602 0.00037 0.00000 0.03971 0.04025 1.69627 D48 -1.18181 -0.00067 0.00000 -0.00298 -0.00201 -1.18382 D49 -0.92844 0.00018 0.00000 -0.08724 -0.08604 -1.01448 D50 3.09803 0.00000 0.00000 -0.07873 -0.07877 3.01925 D51 0.99491 0.00075 0.00000 -0.07430 -0.07403 0.92088 D52 -2.96641 -0.00118 0.00000 -0.10876 -0.10776 -3.07417 D53 1.06006 -0.00136 0.00000 -0.10025 -0.10049 0.95956 D54 -1.04306 -0.00061 0.00000 -0.09582 -0.09575 -1.13881 D55 1.18833 -0.00075 0.00000 -0.09260 -0.09124 1.09709 D56 -1.06839 -0.00093 0.00000 -0.08409 -0.08397 -1.15236 D57 3.11167 -0.00018 0.00000 -0.07966 -0.07922 3.03245 D58 -0.08991 0.00105 0.00000 0.06299 0.06310 -0.02681 D59 2.82978 0.00063 0.00000 0.04202 0.04178 2.87156 D60 -2.93263 0.00041 0.00000 0.02432 0.02439 -2.90824 D61 -0.01295 -0.00001 0.00000 0.00335 0.00307 -0.00987 D62 0.08598 0.00013 0.00000 0.02757 0.02730 0.11328 D63 -3.05511 -0.00002 0.00000 0.01519 0.01474 -3.04037 D64 -0.13204 0.00002 0.00000 0.00342 0.00378 -0.12826 D65 3.04261 -0.00013 0.00000 -0.01111 -0.01045 3.03216 D66 -0.18379 0.00041 0.00000 0.09448 0.09471 -0.08908 D67 -1.88678 0.00001 0.00000 0.00823 0.00914 -1.87764 D68 1.72240 0.00095 0.00000 0.07392 0.07405 1.79645 D69 1.71141 0.00018 0.00000 0.04134 0.04090 1.75231 D70 0.00843 -0.00022 0.00000 -0.04491 -0.04467 -0.03624 D71 -2.66558 0.00072 0.00000 0.02078 0.02024 -2.64534 D72 -1.98105 -0.00030 0.00000 0.07086 0.07098 -1.91007 D73 2.59914 -0.00069 0.00000 -0.01539 -0.01459 2.58456 D74 -0.07487 0.00024 0.00000 0.05030 0.05033 -0.02454 D75 -1.80959 0.00025 0.00000 -0.02357 -0.02221 -1.83179 D76 1.29540 0.00038 0.00000 -0.00789 -0.00669 1.28871 D77 0.12933 -0.00028 0.00000 -0.03503 -0.03531 0.09403 D78 -3.04886 -0.00015 0.00000 -0.01935 -0.01979 -3.06865 D79 2.75795 -0.00030 0.00000 -0.00211 -0.00210 2.75585 D80 -0.42024 -0.00017 0.00000 0.01358 0.01341 -0.40683 D81 1.92957 0.00018 0.00000 -0.02720 -0.02856 1.90101 D82 -1.21259 0.00035 0.00000 -0.01323 -0.01448 -1.22707 D83 -0.00321 -0.00025 0.00000 -0.05014 -0.04974 -0.05296 D84 3.13782 -0.00007 0.00000 -0.03616 -0.03567 3.10215 D85 -2.72101 0.00041 0.00000 0.01127 0.01152 -2.70949 D86 0.42002 0.00059 0.00000 0.02524 0.02559 0.44562 Item Value Threshold Converged? Maximum Force 0.006001 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.257582 0.001800 NO RMS Displacement 0.066476 0.001200 NO Predicted change in Energy=-1.350550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300601 1.158437 1.279905 2 6 0 0.166659 0.838002 1.091890 3 6 0 -0.336760 3.521588 1.043800 4 6 0 -1.590759 2.687936 1.214788 5 1 0 -1.914161 0.597266 0.569406 6 1 0 -1.578527 0.780951 2.272896 7 1 0 -2.325986 2.926126 0.441601 8 1 0 -2.049058 3.008720 2.159417 9 1 0 -0.495688 4.583961 0.873949 10 1 0 0.415818 -0.210493 0.946376 11 6 0 0.860632 3.080910 1.597175 12 1 0 1.667276 3.785753 1.786510 13 6 0 1.125913 1.703717 1.606476 14 1 0 2.136539 1.347452 1.793382 15 8 0 -1.705407 2.006543 -1.996306 16 6 0 0.229285 2.931960 -1.084634 17 6 0 0.391346 1.542450 -1.085938 18 1 0 1.020667 3.666113 -1.121093 19 1 0 1.324963 1.003776 -1.154795 20 6 0 -0.819415 0.960939 -1.705683 21 8 0 -1.098721 -0.183307 -1.946811 22 6 0 -1.067831 3.224954 -1.734559 23 8 0 -1.582145 4.275854 -2.010348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513566 0.000000 3 C 2.563048 2.730819 0.000000 4 C 1.558140 2.554580 1.515495 0.000000 5 H 1.093698 2.158878 3.356322 2.211788 0.000000 6 H 1.098076 2.108010 3.250193 2.180903 1.745929 7 H 2.208821 3.316084 2.161999 1.093211 2.368443 8 H 2.181118 3.280401 2.107036 1.097845 2.891615 9 H 3.542161 3.810303 1.087541 2.215911 4.242470 10 H 2.220654 1.087473 3.808450 3.535434 2.494671 11 C 2.909895 2.401571 1.390744 2.511964 3.863194 12 H 3.995964 3.379879 2.153500 3.485234 4.947168 13 C 2.508376 1.390837 2.400140 2.915890 3.397322 14 H 3.480420 2.152222 3.377269 4.003052 4.297565 15 O 3.408329 3.795665 3.662075 3.284595 2.934709 16 C 3.328209 3.020900 2.279977 2.942694 3.575053 17 C 2.933831 2.299927 2.997149 3.245646 2.991471 18 H 4.176304 3.691183 2.559347 3.637680 4.570429 19 H 3.584029 2.533128 3.732896 4.117372 3.691888 20 C 3.030558 2.968816 3.788078 3.479460 2.550835 21 O 3.500390 3.446443 4.821886 4.299052 2.757823 22 C 3.662194 3.900041 2.888205 3.043105 3.595730 23 O 4.541290 4.949850 3.383448 3.594865 4.505260 6 7 8 9 10 6 H 0.000000 7 H 2.917895 0.000000 8 H 2.279744 1.741953 0.000000 9 H 4.194339 2.507057 2.558666 0.000000 10 H 2.592302 4.196506 4.232070 4.880869 0.000000 11 C 3.419928 3.393205 2.964393 2.149843 3.384484 12 H 4.449791 4.300451 3.814968 2.479580 4.271060 13 C 2.934214 3.842762 3.476956 3.385557 2.145732 14 H 3.788479 4.922769 4.518077 4.271882 2.470930 15 O 4.443451 2.678459 4.288646 4.042879 4.251378 16 C 4.378131 2.976380 3.964922 2.662844 3.746306 17 C 3.967625 3.410547 4.317157 3.725423 2.683973 18 H 5.157435 3.766919 4.540609 2.668702 4.434901 19 H 4.497662 4.424176 5.136907 4.499811 2.591508 20 C 4.054348 3.277583 4.543614 4.459326 3.151423 21 O 4.354990 4.108438 5.287087 5.572000 3.265746 22 C 4.721616 2.531388 4.021519 2.996424 4.603360 23 O 5.528159 2.896053 4.382987 3.097497 5.732485 11 12 13 14 15 11 C 0.000000 12 H 1.087808 0.000000 13 C 1.402541 2.158786 0.000000 14 H 2.161322 2.483056 1.087761 0.000000 15 O 4.544439 5.371245 4.592179 5.436606 0.000000 16 C 2.759145 3.322687 3.091051 3.798850 2.330360 17 C 3.128287 3.861523 2.795476 3.372567 2.332494 18 H 2.785149 2.981036 3.361801 3.887869 3.309328 19 H 3.478998 4.062985 2.855547 3.077095 3.301034 20 C 4.269158 5.134064 3.912341 4.596794 1.400975 21 O 5.201348 6.110799 4.597359 5.176793 2.272875 22 C 3.852294 4.493688 4.276586 5.122438 1.399836 23 O 4.517662 5.021461 5.199123 6.072274 2.272699 16 17 18 19 20 16 C 0.000000 17 C 1.398929 0.000000 18 H 1.080090 2.215226 0.000000 19 H 2.218857 1.080070 2.679883 0.000000 20 C 2.317412 1.479251 3.323494 2.214423 0.000000 21 O 3.494545 2.437139 4.471203 2.812597 1.202270 22 C 1.480121 2.319639 2.220987 3.315904 2.277786 23 O 2.438088 3.495811 2.817301 4.459791 3.415148 21 22 23 21 O 0.000000 22 C 3.415004 0.000000 23 O 4.485738 1.202068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120860 -0.874401 1.382556 2 6 0 1.515907 -1.317943 -0.009596 3 6 0 1.311972 1.396422 0.209502 4 6 0 0.968651 0.672154 1.495695 5 1 0 0.219654 -1.397368 1.714983 6 1 0 1.921415 -1.207875 2.056113 7 1 0 -0.026789 0.954426 1.848586 8 1 0 1.663868 1.048298 2.257570 9 1 0 1.108147 2.464654 0.200415 10 1 0 1.464798 -2.386056 -0.207384 11 6 0 2.282612 0.870040 -0.636045 12 1 0 2.781332 1.509898 -1.360741 13 6 0 2.375816 -0.523825 -0.760837 14 1 0 2.937354 -0.958079 -1.585047 15 8 0 -2.041642 -0.061533 0.405555 16 6 0 -0.434728 0.719899 -1.090363 17 6 0 -0.391732 -0.677974 -1.123605 18 1 0 -0.149434 1.385705 -1.891553 19 1 0 -0.098206 -1.292769 -1.961709 20 6 0 -1.442698 -1.170352 -0.206425 21 8 0 -1.789353 -2.292382 0.051124 22 6 0 -1.535190 1.105387 -0.178694 23 8 0 -1.975375 2.189255 0.097777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975683 0.8548092 0.6587341 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8442656673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999377 0.026135 -0.002347 0.023592 Ang= 4.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679119589 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195047 0.000488894 0.000339388 2 6 -0.000020481 -0.000768491 -0.000632640 3 6 -0.001597210 0.000728590 -0.000267179 4 6 0.000045182 -0.000176531 -0.000001690 5 1 0.000099663 0.000215583 0.000027706 6 1 -0.000025603 -0.000183884 -0.000068237 7 1 -0.000058749 0.000166551 -0.000058666 8 1 0.000032467 0.000013818 -0.000020256 9 1 0.000477506 0.000108732 0.000131759 10 1 -0.000236669 -0.000071763 0.000114751 11 6 0.001514489 0.000349994 0.000038886 12 1 -0.000084588 0.000039033 -0.000097173 13 6 -0.000529582 -0.001340925 0.000364064 14 1 0.000026541 0.000411864 0.000198144 15 8 -0.000022414 0.000013860 0.000127656 16 6 -0.000667417 -0.001364211 -0.000129633 17 6 0.000757006 0.000670012 0.000238004 18 1 -0.000365834 0.000335153 -0.000311691 19 1 0.000223404 0.000366304 0.000032188 20 6 0.000147383 0.000115123 -0.000347455 21 8 -0.000098910 0.000053526 0.000152124 22 6 0.000223142 -0.000026950 -0.000048095 23 8 -0.000034371 -0.000144283 0.000218046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597210 RMS 0.000452878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023508 RMS 0.000184302 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02147 -0.00048 0.00288 0.00719 0.00770 Eigenvalues --- 0.01212 0.01613 0.01734 0.01983 0.02192 Eigenvalues --- 0.02467 0.02645 0.02941 0.03071 0.03418 Eigenvalues --- 0.03616 0.03806 0.04142 0.04280 0.04357 Eigenvalues --- 0.04607 0.04719 0.04889 0.05640 0.06375 Eigenvalues --- 0.06783 0.07048 0.07223 0.07560 0.08146 Eigenvalues --- 0.09533 0.10288 0.10570 0.10812 0.12137 Eigenvalues --- 0.13382 0.16283 0.17243 0.19476 0.20036 Eigenvalues --- 0.21916 0.24240 0.24752 0.25825 0.26425 Eigenvalues --- 0.27422 0.27938 0.28665 0.28942 0.29031 Eigenvalues --- 0.29270 0.29411 0.29465 0.29511 0.29868 Eigenvalues --- 0.29936 0.30540 0.36211 0.38011 0.39281 Eigenvalues --- 0.42103 0.75051 0.76021 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D19 1 -0.56749 -0.55714 -0.15180 0.13942 -0.13883 D71 D37 D80 D2 D39 1 0.13737 -0.13313 -0.13260 0.12857 -0.12053 RFO step: Lambda0=2.027693336D-07 Lambda=-8.43751921D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.08197946 RMS(Int)= 0.00309337 Iteration 2 RMS(Cart)= 0.00381715 RMS(Int)= 0.00090604 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00090603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86022 0.00007 0.00000 -0.00610 -0.00669 2.85354 R2 2.94446 0.00012 0.00000 0.00314 0.00150 2.94596 R3 2.06679 -0.00018 0.00000 -0.00223 -0.00223 2.06456 R4 2.07506 0.00001 0.00000 0.00010 0.00010 2.07517 R5 2.05503 0.00000 0.00000 -0.00064 -0.00064 2.05438 R6 2.62830 0.00003 0.00000 -0.00659 -0.00542 2.62289 R7 4.34623 0.00015 0.00000 0.19958 0.19945 4.54569 R8 2.86387 -0.00011 0.00000 0.00018 -0.00046 2.86341 R9 2.05515 0.00002 0.00000 -0.00056 -0.00056 2.05460 R10 2.62813 0.00102 0.00000 0.00786 0.00863 2.63675 R11 4.30853 0.00012 0.00000 -0.15199 -0.15211 4.15643 R12 2.06587 0.00012 0.00000 0.00172 0.00172 2.06759 R13 2.07463 -0.00003 0.00000 -0.00056 -0.00056 2.07406 R14 2.05566 -0.00006 0.00000 -0.00055 -0.00055 2.05511 R15 2.65042 0.00071 0.00000 0.01827 0.02029 2.67071 R16 2.05557 -0.00008 0.00000 -0.00067 -0.00067 2.05490 R17 2.64746 -0.00015 0.00000 0.00899 0.00883 2.65629 R18 2.64531 -0.00021 0.00000 -0.01735 -0.01767 2.62763 R19 2.64359 -0.00055 0.00000 -0.01052 -0.01064 2.63295 R20 2.04107 -0.00003 0.00000 0.00085 0.00085 2.04192 R21 2.79702 -0.00027 0.00000 0.01303 0.01297 2.80999 R22 2.04104 0.00001 0.00000 -0.00241 -0.00241 2.03863 R23 2.79538 0.00005 0.00000 -0.01404 -0.01381 2.78157 R24 2.27196 -0.00006 0.00000 0.00005 0.00005 2.27201 R25 2.27158 -0.00016 0.00000 -0.00035 -0.00035 2.27123 A1 1.96400 0.00026 0.00000 0.01387 0.01053 1.97453 A2 1.93319 -0.00004 0.00000 -0.00644 -0.00503 1.92816 A3 1.85971 -0.00013 0.00000 0.00377 0.00438 1.86409 A4 1.95201 -0.00022 0.00000 -0.00302 -0.00244 1.94957 A5 1.90510 0.00009 0.00000 0.00152 0.00282 1.90792 A6 1.84324 0.00003 0.00000 -0.01083 -0.01133 1.83190 A7 2.02957 0.00014 0.00000 0.00334 0.00294 2.03251 A8 2.08387 -0.00019 0.00000 0.01311 0.01063 2.09450 A9 1.71882 -0.00015 0.00000 -0.04089 -0.04070 1.67812 A10 2.08474 0.00002 0.00000 0.01064 0.01126 2.09601 A11 1.71755 0.00016 0.00000 0.01380 0.01443 1.73197 A12 1.66324 0.00005 0.00000 -0.03479 -0.03517 1.62808 A13 2.01979 0.00018 0.00000 0.01788 0.01745 2.03724 A14 2.08658 -0.00008 0.00000 -0.02513 -0.02688 2.05970 A15 1.74010 -0.00016 0.00000 0.03510 0.03578 1.77589 A16 2.09150 -0.00008 0.00000 -0.01408 -0.01316 2.07835 A17 1.71440 0.00012 0.00000 -0.02109 -0.02075 1.69365 A18 1.64662 0.00000 0.00000 0.03359 0.03299 1.67962 A19 1.97208 0.00006 0.00000 0.00166 -0.00186 1.97022 A20 1.94838 0.00003 0.00000 0.00171 0.00285 1.95122 A21 1.90562 0.00004 0.00000 0.00066 0.00158 1.90720 A22 1.93568 -0.00013 0.00000 -0.00046 0.00047 1.93616 A23 1.85644 -0.00001 0.00000 -0.00788 -0.00659 1.84985 A24 1.83811 0.00000 0.00000 0.00400 0.00345 1.84156 A25 2.09715 0.00007 0.00000 0.00498 0.00562 2.10277 A26 2.06761 -0.00026 0.00000 0.00046 -0.00084 2.06676 A27 2.08843 0.00022 0.00000 -0.00446 -0.00386 2.08457 A28 2.06950 0.00016 0.00000 0.00526 0.00438 2.07388 A29 2.09497 0.00033 0.00000 0.02343 0.02385 2.11882 A30 2.09263 -0.00052 0.00000 -0.02914 -0.02866 2.06397 A31 1.89946 -0.00016 0.00000 -0.00139 -0.00151 1.89795 A32 1.86137 0.00018 0.00000 0.05659 0.05434 1.91571 A33 1.60844 -0.00006 0.00000 -0.00618 -0.00546 1.60299 A34 1.71242 -0.00020 0.00000 0.01032 0.01109 1.72351 A35 2.20213 0.00001 0.00000 0.00248 0.00073 2.20286 A36 1.87311 0.00019 0.00000 -0.00679 -0.00639 1.86673 A37 2.08602 -0.00018 0.00000 -0.02781 -0.02842 2.05761 A38 1.86714 0.00019 0.00000 -0.04334 -0.04551 1.82164 A39 1.56285 0.00010 0.00000 -0.00917 -0.00746 1.55539 A40 1.76843 -0.00024 0.00000 -0.04078 -0.04017 1.72826 A41 2.20878 0.00001 0.00000 0.01442 0.01185 2.22063 A42 1.87134 -0.00016 0.00000 0.00756 0.00700 1.87834 A43 2.07686 0.00012 0.00000 0.02694 0.02530 2.10216 A44 1.88719 0.00009 0.00000 -0.00037 -0.00009 1.88709 A45 2.11975 -0.00009 0.00000 -0.00961 -0.00981 2.10994 A46 2.27617 0.00000 0.00000 0.00980 0.00962 2.28579 A47 1.88489 0.00003 0.00000 0.00392 0.00374 1.88864 A48 2.12136 -0.00003 0.00000 0.00563 0.00564 2.12699 A49 2.27675 0.00000 0.00000 -0.00982 -0.00976 2.26699 D1 -2.95522 0.00003 0.00000 -0.05932 -0.05874 -3.01396 D2 0.61956 0.00009 0.00000 -0.12704 -0.12677 0.49279 D3 -1.14356 0.00018 0.00000 -0.06485 -0.06352 -1.20708 D4 -0.75581 -0.00009 0.00000 -0.05773 -0.05785 -0.81366 D5 2.81897 -0.00003 0.00000 -0.12544 -0.12589 2.69308 D6 1.05585 0.00005 0.00000 -0.06325 -0.06264 0.99322 D7 1.24063 -0.00015 0.00000 -0.07163 -0.07130 1.16933 D8 -1.46777 -0.00009 0.00000 -0.13934 -0.13934 -1.60711 D9 3.05229 -0.00001 0.00000 -0.07715 -0.07609 2.97621 D10 -0.04743 0.00004 0.00000 0.16688 0.16731 0.11989 D11 2.14862 -0.00005 0.00000 0.16897 0.16877 2.31739 D12 -2.10945 -0.00002 0.00000 0.17526 0.17564 -1.93381 D13 -2.23663 0.00007 0.00000 0.16698 0.16770 -2.06894 D14 -0.04059 -0.00003 0.00000 0.16907 0.16916 0.12857 D15 1.98453 0.00001 0.00000 0.17536 0.17603 2.16056 D16 2.01335 0.00011 0.00000 0.18109 0.18127 2.19462 D17 -2.07380 0.00001 0.00000 0.18319 0.18273 -1.89106 D18 -0.04868 0.00005 0.00000 0.18948 0.18960 0.14092 D19 -0.61442 -0.00015 0.00000 0.02220 0.02273 -0.59169 D20 2.77073 0.00006 0.00000 0.02841 0.02885 2.79958 D21 2.97410 -0.00012 0.00000 -0.04588 -0.04572 2.92837 D22 0.07606 0.00010 0.00000 -0.03967 -0.03960 0.03646 D23 1.18048 -0.00034 0.00000 -0.04352 -0.04371 1.13677 D24 -1.71755 -0.00012 0.00000 -0.03732 -0.03759 -1.75514 D25 1.17378 -0.00047 0.00000 -0.08905 -0.08714 1.08664 D26 -2.86946 -0.00037 0.00000 -0.08714 -0.08662 -2.95608 D27 -0.78338 -0.00025 0.00000 -0.06585 -0.06594 -0.84931 D28 -3.04404 -0.00032 0.00000 -0.09229 -0.09076 -3.13480 D29 -0.80410 -0.00022 0.00000 -0.09038 -0.09023 -0.89433 D30 1.28199 -0.00010 0.00000 -0.06909 -0.06956 1.21243 D31 -0.93481 -0.00025 0.00000 -0.08654 -0.08452 -1.01933 D32 1.30514 -0.00016 0.00000 -0.08464 -0.08400 1.22114 D33 -2.89196 -0.00004 0.00000 -0.06334 -0.06332 -2.95528 D34 3.01905 -0.00005 0.00000 -0.06875 -0.06862 2.95043 D35 0.81621 -0.00004 0.00000 -0.07198 -0.07136 0.74485 D36 -1.17362 0.00003 0.00000 -0.07214 -0.07205 -1.24566 D37 -0.55488 -0.00003 0.00000 -0.12285 -0.12224 -0.67712 D38 -2.75772 -0.00002 0.00000 -0.12608 -0.12497 -2.88270 D39 1.53564 0.00005 0.00000 -0.12624 -0.12566 1.40998 D40 1.20226 -0.00016 0.00000 -0.06877 -0.07001 1.13224 D41 -1.00058 -0.00015 0.00000 -0.07200 -0.07275 -1.07333 D42 -2.99041 -0.00007 0.00000 -0.07217 -0.07344 -3.06385 D43 -2.77650 -0.00005 0.00000 0.01946 0.01874 -2.75776 D44 0.62659 -0.00017 0.00000 0.01593 0.01539 0.64198 D45 -0.08510 0.00004 0.00000 -0.02913 -0.02868 -0.11378 D46 -2.96519 -0.00008 0.00000 -0.03266 -0.03204 -2.99723 D47 1.69627 0.00016 0.00000 -0.03639 -0.03605 1.66022 D48 -1.18382 0.00004 0.00000 -0.03991 -0.03940 -1.22323 D49 -1.01448 -0.00013 0.00000 -0.07519 -0.07679 -1.09126 D50 3.01925 -0.00017 0.00000 -0.09169 -0.09221 2.92704 D51 0.92088 0.00005 0.00000 -0.06354 -0.06360 0.85728 D52 -3.07417 -0.00032 0.00000 -0.09713 -0.09827 3.11075 D53 0.95956 -0.00035 0.00000 -0.11364 -0.11370 0.84587 D54 -1.13881 -0.00013 0.00000 -0.08548 -0.08509 -1.22390 D55 1.09709 -0.00025 0.00000 -0.08618 -0.08784 1.00926 D56 -1.15236 -0.00029 0.00000 -0.10269 -0.10326 -1.25562 D57 3.03245 -0.00007 0.00000 -0.07453 -0.07465 2.95780 D58 -0.02681 0.00029 0.00000 0.03268 0.03255 0.00574 D59 2.87156 0.00019 0.00000 0.03400 0.03399 2.90554 D60 -2.90824 0.00019 0.00000 0.02773 0.02778 -2.88046 D61 -0.00987 0.00010 0.00000 0.02905 0.02921 0.01934 D62 0.11328 0.00009 0.00000 -0.01832 -0.01889 0.09439 D63 -3.04037 -0.00004 0.00000 -0.03218 -0.03282 -3.07319 D64 -0.12826 -0.00006 0.00000 0.02161 0.02219 -0.10608 D65 3.03216 0.00003 0.00000 0.03531 0.03627 3.06843 D66 -0.08908 0.00022 0.00000 0.09813 0.09823 0.00914 D67 -1.87764 -0.00006 0.00000 0.13931 0.14033 -1.73731 D68 1.79645 -0.00004 0.00000 0.03686 0.03744 1.83389 D69 1.75231 0.00029 0.00000 0.13875 0.13807 1.89038 D70 -0.03624 0.00000 0.00000 0.17994 0.18017 0.14393 D71 -2.64534 0.00003 0.00000 0.07748 0.07728 -2.56806 D72 -1.91007 0.00030 0.00000 0.06670 0.06616 -1.84391 D73 2.58456 0.00001 0.00000 0.10788 0.10826 2.69282 D74 -0.02454 0.00004 0.00000 0.00542 0.00537 -0.01917 D75 -1.83179 -0.00014 0.00000 -0.07955 -0.07806 -1.90986 D76 1.28871 -0.00024 0.00000 -0.09464 -0.09341 1.19531 D77 0.09403 0.00003 0.00000 -0.01620 -0.01658 0.07745 D78 -3.06865 -0.00007 0.00000 -0.03129 -0.03193 -3.10058 D79 2.75585 0.00009 0.00000 -0.07243 -0.07190 2.68395 D80 -0.40683 -0.00001 0.00000 -0.08752 -0.08725 -0.49408 D81 1.90101 -0.00004 0.00000 -0.05403 -0.05530 1.84571 D82 -1.22707 0.00011 0.00000 -0.03830 -0.03927 -1.26634 D83 -0.05296 -0.00008 0.00000 0.00803 0.00834 -0.04462 D84 3.10215 0.00006 0.00000 0.02376 0.02436 3.12651 D85 -2.70949 -0.00003 0.00000 -0.08138 -0.08189 -2.79137 D86 0.44562 0.00011 0.00000 -0.06565 -0.06586 0.37976 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.296977 0.001800 NO RMS Displacement 0.081903 0.001200 NO Predicted change in Energy=-7.263721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332202 1.194031 1.235643 2 6 0 0.126572 0.816052 1.139269 3 6 0 -0.298302 3.525592 0.994043 4 6 0 -1.566003 2.735285 1.247691 5 1 0 -1.906835 0.704409 0.445920 6 1 0 -1.710997 0.761853 2.171392 7 1 0 -2.357120 3.031638 0.552415 8 1 0 -1.918819 3.040451 2.241172 9 1 0 -0.415094 4.590107 0.806236 10 1 0 0.345226 -0.240103 1.002954 11 6 0 0.887323 3.064087 1.566925 12 1 0 1.723633 3.741060 1.725012 13 6 0 1.099270 1.668829 1.642353 14 1 0 2.099372 1.311965 1.876651 15 8 0 -1.691092 1.922488 -1.999402 16 6 0 0.189471 2.939827 -1.069133 17 6 0 0.439210 1.570171 -1.123444 18 1 0 0.924852 3.726765 -1.155772 19 1 0 1.401186 1.082058 -1.135541 20 6 0 -0.730768 0.928193 -1.744435 21 8 0 -0.951702 -0.224590 -2.004817 22 6 0 -1.143839 3.162416 -1.688698 23 8 0 -1.739298 4.187021 -1.889031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510026 0.000000 3 C 2.561932 2.746491 0.000000 4 C 1.558933 2.561254 1.515252 0.000000 5 H 1.092518 2.151265 3.293461 2.209855 0.000000 6 H 1.098130 2.108288 3.319655 2.183731 1.737500 7 H 2.212251 3.379637 2.162812 1.094120 2.372781 8 H 2.182767 3.216483 2.101611 1.097547 2.946212 9 H 3.543840 3.827244 1.087246 2.227069 4.177770 10 H 2.219156 1.087132 3.820297 3.544803 2.504829 11 C 2.921155 2.411492 1.395309 2.495763 3.825186 12 H 4.008112 3.383691 2.160779 3.472913 4.902817 13 C 2.510558 1.387971 2.412692 2.897718 3.376126 14 H 3.492921 2.163701 3.380530 3.982010 4.297186 15 O 3.335411 3.792012 3.670220 3.349612 2.740412 16 C 3.267305 3.064541 2.199486 2.913967 3.418621 17 C 2.973999 2.405474 2.975121 3.316723 2.952350 18 H 4.150650 3.791663 2.481588 3.600559 4.440552 19 H 3.620285 2.621099 3.659815 4.149357 3.686006 20 C 3.051763 3.010541 3.799048 3.593886 2.496170 21 O 3.557787 3.482942 4.846024 4.440387 2.789521 22 C 3.530126 3.888028 2.836181 2.997172 3.343733 23 O 4.345952 4.900561 3.290300 3.460722 4.196266 6 7 8 9 10 6 H 0.000000 7 H 2.861903 0.000000 8 H 2.289119 1.744731 0.000000 9 H 4.265975 2.502941 2.592617 0.000000 10 H 2.568505 4.267312 4.173861 4.893640 0.000000 11 C 3.523766 3.399513 2.886105 2.145617 3.395528 12 H 4.568546 4.304742 3.744961 2.477738 4.274463 13 C 3.000015 3.871930 3.368797 3.395033 2.149753 14 H 3.861141 4.956934 4.389350 4.267849 2.499858 15 O 4.329318 2.861045 4.391375 4.076268 4.223450 16 C 4.342390 3.020426 3.925956 2.570201 3.798652 17 C 4.016555 3.572653 4.363790 3.684225 2.794189 18 H 5.177685 3.764630 4.482937 2.527902 4.553252 19 H 4.552365 4.557951 5.124444 4.401792 2.726962 20 C 4.040077 3.513548 4.664565 4.473833 3.173456 21 O 4.357788 4.372374 5.442814 5.601006 3.275507 22 C 4.580902 2.551811 4.007412 2.965478 4.586877 23 O 5.312214 2.770789 4.290155 3.029927 5.684034 11 12 13 14 15 11 C 0.000000 12 H 1.087519 0.000000 13 C 1.413278 2.165826 0.000000 14 H 2.152887 2.462656 1.087405 0.000000 15 O 4.546445 5.370178 4.594871 5.455652 0.000000 16 C 2.729696 3.286773 3.129748 3.869793 2.331715 17 C 3.109772 3.804761 2.845179 3.438513 2.330154 18 H 2.802433 2.989511 3.477790 4.050474 3.287901 19 H 3.390548 3.918804 2.855197 3.100584 3.318849 20 C 4.259738 5.096408 3.920193 4.611858 1.405650 21 O 5.191797 6.065923 4.592752 5.170671 2.270830 22 C 3.838537 4.495624 4.284651 5.162779 1.390484 23 O 4.483721 5.025145 5.183573 6.097679 2.267733 16 17 18 19 20 16 C 0.000000 17 C 1.393297 0.000000 18 H 1.080539 2.210836 0.000000 19 H 2.219001 1.078795 2.687337 0.000000 20 C 2.312908 1.471942 3.304483 2.222533 0.000000 21 O 3.491606 2.435697 4.455956 2.828259 1.202298 22 C 1.486984 2.315340 2.209520 3.333320 2.272771 23 O 2.438827 3.489975 2.801285 4.480087 3.414381 21 22 23 21 O 0.000000 22 C 3.407148 0.000000 23 O 4.482859 1.201882 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020032 -0.757994 1.456169 2 6 0 1.471263 -1.385719 0.159045 3 6 0 1.348309 1.355697 0.046191 4 6 0 1.040213 0.800433 1.421962 5 1 0 0.039670 -1.143052 1.746368 6 1 0 1.706375 -1.113110 2.236372 7 1 0 0.113750 1.227509 1.817402 8 1 0 1.837333 1.166998 2.081386 9 1 0 1.199120 2.423388 -0.094811 10 1 0 1.362240 -2.464430 0.079354 11 6 0 2.304125 0.696473 -0.727584 12 1 0 2.816778 1.217427 -1.532874 13 6 0 2.365387 -0.714000 -0.663026 14 1 0 2.944735 -1.239247 -1.418619 15 8 0 -2.047627 0.007679 0.394011 16 6 0 -0.398725 0.684520 -1.109287 17 6 0 -0.440536 -0.707931 -1.133987 18 1 0 -0.143133 1.330314 -1.937047 19 1 0 -0.111068 -1.356823 -1.930345 20 6 0 -1.505820 -1.138117 -0.213811 21 8 0 -1.905256 -2.235629 0.071564 22 6 0 -1.470042 1.134139 -0.181254 23 8 0 -1.818495 2.246202 0.112712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964986 0.8587422 0.6612814 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3718820827 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 0.028442 0.000893 0.022279 Ang= 4.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678662985 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001620529 0.000065965 -0.000447281 2 6 0.002027261 0.002482974 0.001401359 3 6 0.004080498 -0.000211017 0.002828597 4 6 -0.000652018 0.000320180 0.000050281 5 1 -0.000659175 -0.000465325 -0.000326771 6 1 0.000077085 0.000440529 0.000466920 7 1 0.000407754 -0.000826337 -0.000114594 8 1 -0.000187919 -0.000302245 0.000079391 9 1 -0.001345513 -0.000002287 0.000348840 10 1 0.000139730 -0.000123400 0.000133522 11 6 -0.002182207 -0.005935269 -0.000040312 12 1 -0.000050126 0.000025459 0.000117919 13 6 -0.000147169 0.007237861 -0.000958553 14 1 -0.000422608 -0.002372940 -0.000953620 15 8 -0.000319746 -0.000171276 0.000208974 16 6 -0.000015552 0.003424198 -0.002599798 17 6 -0.000617101 -0.001631516 0.000026292 18 1 0.000853553 -0.000267456 0.000598221 19 1 0.000203496 -0.000330799 -0.000504248 20 6 0.000174394 -0.001814638 0.000966767 21 8 0.000515370 -0.000659161 -0.000608563 22 6 -0.000297841 0.000115820 0.000254164 23 8 0.000038364 0.001000681 -0.000927507 ------------------------------------------------------------------- Cartesian Forces: Max 0.007237861 RMS 0.001593144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005003276 RMS 0.000739101 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 20 28 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02271 0.00091 0.00226 0.00662 0.00761 Eigenvalues --- 0.01160 0.01588 0.01772 0.01932 0.02313 Eigenvalues --- 0.02467 0.02722 0.02946 0.03057 0.03540 Eigenvalues --- 0.03654 0.03803 0.04136 0.04233 0.04375 Eigenvalues --- 0.04651 0.04704 0.04879 0.05569 0.06357 Eigenvalues --- 0.06700 0.07017 0.07201 0.07660 0.08147 Eigenvalues --- 0.09520 0.10290 0.10600 0.10816 0.12156 Eigenvalues --- 0.13356 0.16232 0.17240 0.19498 0.20038 Eigenvalues --- 0.21914 0.24254 0.24747 0.25770 0.26449 Eigenvalues --- 0.27423 0.27921 0.28664 0.28948 0.29031 Eigenvalues --- 0.29271 0.29415 0.29479 0.29522 0.29866 Eigenvalues --- 0.29966 0.30751 0.36189 0.38208 0.39461 Eigenvalues --- 0.41981 0.75053 0.76027 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D44 D19 1 0.58623 0.54124 0.14776 -0.13955 0.13748 D37 D71 D80 D2 D43 1 0.13638 -0.13377 0.12832 -0.12679 -0.12494 RFO step: Lambda0=2.543697604D-05 Lambda=-1.11459241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02905108 RMS(Int)= 0.00052830 Iteration 2 RMS(Cart)= 0.00059433 RMS(Int)= 0.00017720 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85354 0.00109 0.00000 0.00519 0.00521 2.85874 R2 2.94596 -0.00128 0.00000 -0.00202 -0.00216 2.94379 R3 2.06456 0.00079 0.00000 0.00174 0.00174 2.06630 R4 2.07517 0.00020 0.00000 0.00008 0.00008 2.07524 R5 2.05438 0.00013 0.00000 0.00073 0.00073 2.05511 R6 2.62289 -0.00141 0.00000 0.00392 0.00410 2.62699 R7 4.54569 -0.00006 0.00000 -0.14291 -0.14293 4.40276 R8 2.86341 0.00077 0.00000 0.00239 0.00227 2.86568 R9 2.05460 0.00008 0.00000 0.00056 0.00056 2.05516 R10 2.63675 -0.00139 0.00000 -0.00504 -0.00496 2.63179 R11 4.15643 0.00210 0.00000 0.10174 0.10169 4.25811 R12 2.06759 -0.00045 0.00000 -0.00114 -0.00114 2.06645 R13 2.07406 0.00005 0.00000 0.00048 0.00048 2.07454 R14 2.05511 -0.00001 0.00000 0.00042 0.00042 2.05553 R15 2.67071 -0.00500 0.00000 -0.02138 -0.02112 2.64959 R16 2.05490 0.00019 0.00000 0.00076 0.00076 2.05566 R17 2.65629 0.00118 0.00000 -0.00438 -0.00441 2.65188 R18 2.62763 0.00153 0.00000 0.01393 0.01386 2.64149 R19 2.63295 0.00187 0.00000 0.01004 0.00998 2.64293 R20 2.04192 0.00034 0.00000 0.00015 0.00015 2.04207 R21 2.80999 0.00049 0.00000 -0.00821 -0.00823 2.80176 R22 2.03863 0.00034 0.00000 0.00205 0.00205 2.04067 R23 2.78157 -0.00016 0.00000 0.00815 0.00821 2.78978 R24 2.27201 0.00067 0.00000 -0.00008 -0.00008 2.27193 R25 2.27123 0.00099 0.00000 0.00045 0.00045 2.27167 A1 1.97453 -0.00114 0.00000 -0.00751 -0.00785 1.96668 A2 1.92816 0.00040 0.00000 0.00419 0.00439 1.93255 A3 1.86409 0.00052 0.00000 -0.00141 -0.00144 1.86265 A4 1.94957 0.00075 0.00000 0.00135 0.00146 1.95103 A5 1.90792 -0.00036 0.00000 -0.00221 -0.00215 1.90577 A6 1.83190 -0.00011 0.00000 0.00641 0.00636 1.83826 A7 2.03251 -0.00032 0.00000 -0.00300 -0.00307 2.02944 A8 2.09450 0.00046 0.00000 -0.00100 -0.00176 2.09275 A9 1.67812 0.00099 0.00000 0.03529 0.03536 1.71348 A10 2.09601 -0.00018 0.00000 -0.00936 -0.00934 2.08667 A11 1.73197 -0.00060 0.00000 -0.01180 -0.01184 1.72013 A12 1.62808 -0.00024 0.00000 0.01304 0.01303 1.64111 A13 2.03724 -0.00077 0.00000 -0.01446 -0.01433 2.02290 A14 2.05970 -0.00009 0.00000 0.01273 0.01230 2.07200 A15 1.77589 0.00048 0.00000 -0.02675 -0.02660 1.74929 A16 2.07835 0.00080 0.00000 0.00997 0.01011 2.08846 A17 1.69365 -0.00009 0.00000 0.02193 0.02172 1.71536 A18 1.67962 -0.00024 0.00000 -0.01163 -0.01154 1.66808 A19 1.97022 -0.00004 0.00000 0.00149 0.00103 1.97125 A20 1.95122 -0.00021 0.00000 -0.00390 -0.00362 1.94761 A21 1.90720 -0.00041 0.00000 -0.00194 -0.00197 1.90523 A22 1.93616 0.00039 0.00000 -0.00020 -0.00014 1.93601 A23 1.84985 0.00012 0.00000 0.00304 0.00327 1.85313 A24 1.84156 0.00016 0.00000 0.00188 0.00181 1.84337 A25 2.10277 -0.00043 0.00000 -0.00506 -0.00503 2.09774 A26 2.06676 0.00061 0.00000 0.00076 0.00070 2.06746 A27 2.08457 -0.00018 0.00000 0.00545 0.00547 2.09004 A28 2.07388 0.00055 0.00000 -0.00213 -0.00208 2.07180 A29 2.11882 -0.00278 0.00000 -0.02568 -0.02571 2.09311 A30 2.06397 0.00230 0.00000 0.02796 0.02795 2.09192 A31 1.89795 0.00081 0.00000 0.00125 0.00107 1.89903 A32 1.91571 -0.00104 0.00000 -0.03317 -0.03334 1.88237 A33 1.60299 0.00037 0.00000 -0.00606 -0.00639 1.59660 A34 1.72351 0.00097 0.00000 0.01739 0.01753 1.74104 A35 2.20286 -0.00026 0.00000 -0.00198 -0.00249 2.20037 A36 1.86673 -0.00028 0.00000 0.00209 0.00225 1.86897 A37 2.05761 0.00046 0.00000 0.01542 0.01538 2.07298 A38 1.82164 -0.00043 0.00000 0.02843 0.02845 1.85008 A39 1.55539 0.00022 0.00000 0.02652 0.02677 1.58216 A40 1.72826 0.00012 0.00000 0.00024 0.00022 1.72848 A41 2.22063 -0.00030 0.00000 -0.00963 -0.01082 2.20982 A42 1.87834 0.00083 0.00000 -0.00213 -0.00243 1.87591 A43 2.10216 -0.00053 0.00000 -0.01334 -0.01384 2.08832 A44 1.88709 -0.00083 0.00000 -0.00202 -0.00203 1.88506 A45 2.10994 0.00088 0.00000 0.00784 0.00782 2.11775 A46 2.28579 -0.00004 0.00000 -0.00554 -0.00556 2.28023 A47 1.88864 -0.00054 0.00000 -0.00217 -0.00232 1.88631 A48 2.12699 0.00048 0.00000 -0.00360 -0.00359 2.12341 A49 2.26699 0.00007 0.00000 0.00630 0.00632 2.27331 D1 -3.01396 -0.00057 0.00000 0.01068 0.01064 -3.00332 D2 0.49279 -0.00041 0.00000 0.05161 0.05163 0.54442 D3 -1.20708 -0.00081 0.00000 0.01550 0.01544 -1.19164 D4 -0.81366 -0.00014 0.00000 0.01004 0.01002 -0.80364 D5 2.69308 0.00002 0.00000 0.05097 0.05101 2.74410 D6 0.99322 -0.00037 0.00000 0.01486 0.01482 1.00804 D7 1.16933 0.00021 0.00000 0.01888 0.01890 1.18823 D8 -1.60711 0.00037 0.00000 0.05981 0.05990 -1.54722 D9 2.97621 -0.00002 0.00000 0.02370 0.02371 2.99991 D10 0.11989 -0.00012 0.00000 -0.06482 -0.06466 0.05523 D11 2.31739 0.00021 0.00000 -0.06706 -0.06695 2.25044 D12 -1.93381 0.00003 0.00000 -0.06825 -0.06807 -2.00188 D13 -2.06894 -0.00035 0.00000 -0.06560 -0.06553 -2.13446 D14 0.12857 -0.00003 0.00000 -0.06784 -0.06782 0.06074 D15 2.16056 -0.00020 0.00000 -0.06904 -0.06895 2.09161 D16 2.19462 -0.00044 0.00000 -0.07287 -0.07284 2.12178 D17 -1.89106 -0.00011 0.00000 -0.07511 -0.07514 -1.96620 D18 0.14092 -0.00029 0.00000 -0.07631 -0.07626 0.06466 D19 -0.59169 0.00024 0.00000 -0.01483 -0.01476 -0.60645 D20 2.79958 -0.00042 0.00000 -0.01958 -0.01955 2.78003 D21 2.92837 0.00042 0.00000 0.02618 0.02620 2.95457 D22 0.03646 -0.00023 0.00000 0.02143 0.02140 0.05787 D23 1.13677 0.00131 0.00000 0.03386 0.03399 1.17076 D24 -1.75514 0.00065 0.00000 0.02911 0.02920 -1.72594 D25 1.08664 0.00070 0.00000 -0.00147 -0.00145 1.08518 D26 -2.95608 0.00038 0.00000 0.00198 0.00240 -2.95368 D27 -0.84931 -0.00011 0.00000 -0.00689 -0.00675 -0.85606 D28 -3.13480 0.00049 0.00000 0.00149 0.00134 -3.13346 D29 -0.89433 0.00017 0.00000 0.00495 0.00520 -0.88913 D30 1.21243 -0.00033 0.00000 -0.00393 -0.00395 1.20848 D31 -1.01933 0.00015 0.00000 -0.00714 -0.00735 -1.02669 D32 1.22114 -0.00017 0.00000 -0.00368 -0.00350 1.21764 D33 -2.95528 -0.00067 0.00000 -0.01256 -0.01265 -2.96793 D34 2.95043 0.00035 0.00000 0.02527 0.02555 2.97597 D35 0.74485 0.00035 0.00000 0.02949 0.02969 0.77454 D36 -1.24566 -0.00010 0.00000 0.02571 0.02584 -1.21982 D37 -0.67712 0.00046 0.00000 0.04522 0.04546 -0.63167 D38 -2.88270 0.00046 0.00000 0.04944 0.04960 -2.83309 D39 1.40998 0.00001 0.00000 0.04566 0.04575 1.45573 D40 1.13224 0.00044 0.00000 0.01983 0.01988 1.15212 D41 -1.07333 0.00044 0.00000 0.02405 0.02403 -1.04930 D42 -3.06385 -0.00001 0.00000 0.02027 0.02017 -3.04367 D43 -2.75776 0.00006 0.00000 0.00011 0.00001 -2.75776 D44 0.64198 0.00004 0.00000 -0.00572 -0.00580 0.63618 D45 -0.11378 -0.00028 0.00000 0.01366 0.01381 -0.09997 D46 -2.99723 -0.00030 0.00000 0.00783 0.00801 -2.98922 D47 1.66022 -0.00035 0.00000 0.03464 0.03462 1.69484 D48 -1.22323 -0.00036 0.00000 0.02880 0.02882 -1.19441 D49 -1.09126 -0.00045 0.00000 -0.00892 -0.00887 -1.10014 D50 2.92704 0.00002 0.00000 0.00759 0.00738 2.93442 D51 0.85728 -0.00064 0.00000 -0.00905 -0.00919 0.84809 D52 3.11075 0.00027 0.00000 0.00647 0.00670 3.11745 D53 0.84587 0.00073 0.00000 0.02298 0.02296 0.86882 D54 -1.22390 0.00008 0.00000 0.00635 0.00638 -1.21751 D55 1.00926 -0.00049 0.00000 -0.00573 -0.00554 1.00372 D56 -1.25562 -0.00003 0.00000 0.01079 0.01071 -1.24491 D57 2.95780 -0.00068 0.00000 -0.00585 -0.00586 2.95194 D58 0.00574 -0.00042 0.00000 -0.00919 -0.00919 -0.00346 D59 2.90554 -0.00051 0.00000 -0.01217 -0.01212 2.89342 D60 -2.88046 -0.00040 0.00000 -0.01338 -0.01339 -2.89385 D61 0.01934 -0.00049 0.00000 -0.01636 -0.01632 0.00303 D62 0.09439 -0.00012 0.00000 0.02988 0.02984 0.12423 D63 -3.07319 0.00028 0.00000 0.03957 0.03960 -3.03359 D64 -0.10608 -0.00003 0.00000 -0.02476 -0.02476 -0.13084 D65 3.06843 -0.00018 0.00000 -0.04044 -0.04034 3.02809 D66 0.00914 0.00008 0.00000 0.00464 0.00470 0.01384 D67 -1.73731 0.00026 0.00000 -0.04971 -0.04947 -1.78678 D68 1.83389 0.00034 0.00000 0.01538 0.01542 1.84931 D69 1.89038 -0.00049 0.00000 -0.03429 -0.03427 1.85610 D70 0.14393 -0.00031 0.00000 -0.08864 -0.08845 0.05548 D71 -2.56806 -0.00023 0.00000 -0.02354 -0.02356 -2.59161 D72 -1.84391 -0.00046 0.00000 -0.00223 -0.00225 -1.84616 D73 2.69282 -0.00028 0.00000 -0.05658 -0.05642 2.63640 D74 -0.01917 -0.00021 0.00000 0.00852 0.00847 -0.01069 D75 -1.90986 0.00092 0.00000 0.03780 0.03787 -1.87198 D76 1.19531 0.00110 0.00000 0.05489 0.05497 1.25028 D77 0.07745 0.00010 0.00000 0.00931 0.00926 0.08671 D78 -3.10058 0.00028 0.00000 0.02640 0.02637 -3.07421 D79 2.68395 -0.00014 0.00000 0.03183 0.03187 2.71582 D80 -0.49408 0.00005 0.00000 0.04892 0.04897 -0.44510 D81 1.84571 0.00002 0.00000 0.00643 0.00642 1.85213 D82 -1.26634 -0.00044 0.00000 -0.00485 -0.00485 -1.27119 D83 -0.04462 0.00022 0.00000 -0.02390 -0.02386 -0.06848 D84 3.12651 -0.00025 0.00000 -0.03518 -0.03513 3.09138 D85 -2.79137 0.00025 0.00000 0.03510 0.03506 -2.75631 D86 0.37976 -0.00022 0.00000 0.02381 0.02379 0.40355 Item Value Threshold Converged? Maximum Force 0.005003 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.154918 0.001800 NO RMS Displacement 0.029052 0.001200 NO Predicted change in Energy=-6.247853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334038 1.199335 1.241962 2 6 0 0.127109 0.835941 1.095318 3 6 0 -0.299686 3.535198 1.036955 4 6 0 -1.572080 2.738794 1.252323 5 1 0 -1.935467 0.700842 0.476852 6 1 0 -1.670685 0.775530 2.197492 7 1 0 -2.342495 3.031664 0.533669 8 1 0 -1.956886 3.037294 2.236186 9 1 0 -0.429072 4.602828 0.875182 10 1 0 0.348504 -0.218438 0.947118 11 6 0 0.888125 3.060590 1.587789 12 1 0 1.717410 3.740844 1.768679 13 6 0 1.105664 1.675726 1.614629 14 1 0 2.101212 1.287756 1.818818 15 8 0 -1.694762 1.908016 -1.985571 16 6 0 0.189349 2.942809 -1.081360 17 6 0 0.431597 1.565449 -1.096314 18 1 0 0.935440 3.720919 -1.156371 19 1 0 1.396158 1.081559 -1.136419 20 6 0 -0.737749 0.916259 -1.721303 21 8 0 -0.945568 -0.238689 -1.982689 22 6 0 -1.133689 3.159265 -1.714527 23 8 0 -1.714351 4.180117 -1.971010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512782 0.000000 3 C 2.562843 2.733413 0.000000 4 C 1.557789 2.555923 1.516453 0.000000 5 H 1.093438 2.157538 3.320101 2.210578 0.000000 6 H 1.098172 2.109621 3.292758 2.181164 1.742496 7 H 2.208188 3.351953 2.163311 1.093516 2.366777 8 H 2.180485 3.238915 2.105321 1.097799 2.924846 9 H 3.540799 3.814084 1.087541 2.218857 4.201594 10 H 2.219901 1.087517 3.810249 3.539352 2.506541 11 C 2.919226 2.402237 1.392682 2.503737 3.843861 12 H 4.006000 3.379488 2.155548 3.477279 4.924830 13 C 2.513558 1.390141 2.401322 2.903738 3.390194 14 H 3.484469 2.150506 3.380327 3.989925 4.294196 15 O 3.324051 3.736366 3.705350 3.345026 2.752950 16 C 3.279974 3.029966 2.253295 2.930927 3.459665 17 C 2.952802 2.329838 2.994248 3.302659 2.970755 18 H 4.154626 3.747880 2.524026 3.613037 4.475533 19 H 3.622780 2.579043 3.690499 4.154871 3.721197 20 C 3.035890 2.947505 3.828672 3.586111 2.512532 21 O 3.552069 3.432141 4.876231 4.441084 2.812820 22 C 3.552787 3.857808 2.899577 3.028397 3.389519 23 O 4.399191 4.896617 3.386009 3.533770 4.259844 6 7 8 9 10 6 H 0.000000 7 H 2.882669 0.000000 8 H 2.280128 1.745649 0.000000 9 H 4.235366 2.499275 2.576324 0.000000 10 H 2.574593 4.239761 4.192411 4.884097 0.000000 11 C 3.484358 3.398369 2.918056 2.149724 3.384328 12 H 4.522849 4.302443 3.770146 2.479665 4.269049 13 C 2.976272 3.859643 3.408726 3.386757 2.146326 14 H 3.825307 4.943618 4.438833 4.275803 2.469912 15 O 4.333719 2.833497 4.378037 4.128908 4.159015 16 C 4.348298 3.004404 3.952387 2.639349 3.759459 17 C 3.986567 3.535847 4.356229 3.721991 2.713811 18 H 5.168714 3.751822 4.510248 2.601320 4.504186 19 H 4.540280 4.535374 5.142204 4.447171 2.669962 20 C 4.030773 3.483539 4.652612 4.519713 3.096442 21 O 4.362150 4.356451 5.436335 5.645748 3.202936 22 C 4.612424 2.555754 4.037408 3.047450 4.548641 23 O 5.382335 2.826115 4.366391 3.151418 5.667285 11 12 13 14 15 11 C 0.000000 12 H 1.087741 0.000000 13 C 1.402103 2.159324 0.000000 14 H 2.160531 2.483437 1.087810 0.000000 15 O 4.557262 5.394123 4.567032 5.409946 0.000000 16 C 2.761615 3.330849 3.116647 3.847786 2.332009 17 C 3.106167 3.820189 2.795664 3.370864 2.330135 18 H 2.822886 3.027836 3.448221 4.016349 3.300326 19 H 3.405286 3.951530 2.829432 3.045167 3.310268 20 C 4.265175 5.117232 3.886310 4.553040 1.403315 21 O 5.195766 6.082836 4.562152 5.105326 2.273685 22 C 3.873340 4.538692 4.277718 5.143118 1.397816 23 O 4.548766 5.094626 5.203966 6.106314 2.272231 16 17 18 19 20 16 C 0.000000 17 C 1.398580 0.000000 18 H 1.080618 2.214388 0.000000 19 H 2.218934 1.079878 2.679343 0.000000 20 C 2.318607 1.476289 3.314337 2.218777 0.000000 21 O 3.496048 2.436628 4.460884 2.818316 1.202254 22 C 1.482627 2.317878 2.215466 3.324334 2.277694 23 O 2.438541 3.493804 2.809963 4.469101 3.415973 21 22 23 21 O 0.000000 22 C 3.413706 0.000000 23 O 4.485198 1.202118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029363 -0.764206 1.453399 2 6 0 1.431201 -1.369281 0.126402 3 6 0 1.393183 1.363318 0.071572 4 6 0 1.049939 0.793329 1.434263 5 1 0 0.060631 -1.153293 1.778630 6 1 0 1.751875 -1.125692 2.197231 7 1 0 0.111760 1.212749 1.808004 8 1 0 1.828114 1.151873 2.120596 9 1 0 1.265559 2.437572 -0.039949 10 1 0 1.309572 -2.445804 0.031543 11 6 0 2.324993 0.694334 -0.718209 12 1 0 2.855286 1.224469 -1.506199 13 6 0 2.341092 -0.707393 -0.689990 14 1 0 2.885603 -1.258231 -1.453806 15 8 0 -2.034344 -0.002401 0.412884 16 6 0 -0.409283 0.698317 -1.105811 17 6 0 -0.421686 -0.700159 -1.117475 18 1 0 -0.140093 1.339149 -1.933220 19 1 0 -0.120436 -1.340121 -1.933461 20 6 0 -1.489479 -1.141865 -0.198702 21 8 0 -1.886852 -2.244865 0.067568 22 6 0 -1.486021 1.135787 -0.185247 23 8 0 -1.877265 2.240295 0.083227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960311 0.8560036 0.6597670 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9268524690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001844 -0.000770 -0.001217 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679236069 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065740 0.000209996 0.000014187 2 6 0.000329994 -0.000374532 -0.000755196 3 6 -0.000757134 -0.000110090 0.000406012 4 6 -0.000015609 0.000293313 -0.000166287 5 1 -0.000149341 -0.000095427 0.000125553 6 1 0.000182412 -0.000044484 -0.000030367 7 1 0.000067355 0.000028388 -0.000112716 8 1 -0.000213004 0.000076654 -0.000131333 9 1 0.000215385 -0.000030439 -0.000060348 10 1 -0.000183935 -0.000023213 0.000045812 11 6 0.000191194 0.001082936 0.000042433 12 1 0.000085416 -0.000119452 -0.000011309 13 6 0.000160185 -0.001058008 0.000226488 14 1 0.000083926 0.000369342 -0.000095580 15 8 0.000134335 -0.000025709 -0.000067743 16 6 0.000378238 0.000018891 -0.000268730 17 6 -0.000448979 0.000272039 0.000602947 18 1 0.000020590 -0.000114961 0.000159962 19 1 -0.000068616 -0.000052253 -0.000123435 20 6 0.000071212 0.000029396 -0.000235354 21 8 -0.000084456 0.000091988 0.000183575 22 6 -0.000084494 -0.000251602 0.000038805 23 8 0.000019587 -0.000172774 0.000212625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082936 RMS 0.000289159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788612 RMS 0.000128158 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 21 28 29 30 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02332 -0.00044 0.00265 0.00776 0.00885 Eigenvalues --- 0.01169 0.01630 0.01786 0.01977 0.02310 Eigenvalues --- 0.02480 0.02746 0.02924 0.03056 0.03560 Eigenvalues --- 0.03645 0.03812 0.04136 0.04232 0.04379 Eigenvalues --- 0.04650 0.04716 0.04882 0.05594 0.06354 Eigenvalues --- 0.06727 0.07016 0.07216 0.07669 0.08184 Eigenvalues --- 0.09527 0.10297 0.10651 0.10865 0.12197 Eigenvalues --- 0.13366 0.16255 0.17241 0.19487 0.20028 Eigenvalues --- 0.21935 0.24259 0.24750 0.25805 0.26468 Eigenvalues --- 0.27426 0.27939 0.28669 0.28950 0.29031 Eigenvalues --- 0.29275 0.29421 0.29484 0.29530 0.29869 Eigenvalues --- 0.29973 0.30802 0.36323 0.38309 0.39579 Eigenvalues --- 0.42130 0.75052 0.76042 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D44 D19 1 0.59063 0.54016 0.15189 -0.14239 0.13480 D2 D71 D37 D80 D43 1 -0.13437 -0.12887 0.12685 0.12596 -0.12533 RFO step: Lambda0=4.148397369D-07 Lambda=-7.16859389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09853444 RMS(Int)= 0.00413876 Iteration 2 RMS(Cart)= 0.00511743 RMS(Int)= 0.00130444 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00130442 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85874 0.00019 0.00000 0.01293 0.01270 2.87144 R2 2.94379 0.00030 0.00000 0.00368 0.00280 2.94659 R3 2.06630 0.00004 0.00000 0.00089 0.00089 2.06719 R4 2.07524 -0.00007 0.00000 -0.00156 -0.00156 2.07369 R5 2.05511 -0.00002 0.00000 -0.00082 -0.00082 2.05429 R6 2.62699 0.00025 0.00000 0.00406 0.00466 2.63164 R7 4.40276 -0.00040 0.00000 -0.10341 -0.10335 4.29940 R8 2.86568 -0.00014 0.00000 -0.01432 -0.01472 2.85097 R9 2.05516 -0.00005 0.00000 -0.00072 -0.00072 2.05444 R10 2.63179 0.00023 0.00000 -0.00505 -0.00441 2.62737 R11 4.25811 -0.00003 0.00000 0.12166 0.12136 4.37947 R12 2.06645 0.00004 0.00000 -0.00119 -0.00119 2.06526 R13 2.07454 -0.00002 0.00000 0.00012 0.00012 2.07466 R14 2.05553 -0.00001 0.00000 -0.00085 -0.00085 2.05469 R15 2.64959 0.00079 0.00000 0.01794 0.01922 2.66881 R16 2.05566 -0.00007 0.00000 -0.00164 -0.00164 2.05402 R17 2.65188 -0.00023 0.00000 -0.01252 -0.01285 2.63903 R18 2.64149 -0.00015 0.00000 0.00527 0.00509 2.64658 R19 2.64293 -0.00021 0.00000 -0.00864 -0.00877 2.63416 R20 2.04207 -0.00008 0.00000 -0.00319 -0.00319 2.03888 R21 2.80176 -0.00006 0.00000 -0.01036 -0.01014 2.79162 R22 2.04067 -0.00003 0.00000 0.00008 0.00008 2.04075 R23 2.78978 -0.00004 0.00000 0.00991 0.00987 2.79965 R24 2.27193 -0.00011 0.00000 -0.00025 -0.00025 2.27169 R25 2.27167 -0.00020 0.00000 -0.00081 -0.00081 2.27086 A1 1.96668 0.00022 0.00000 0.01712 0.01255 1.97924 A2 1.93255 -0.00009 0.00000 -0.00207 -0.00056 1.93199 A3 1.86265 -0.00010 0.00000 -0.01548 -0.01409 1.84856 A4 1.95103 -0.00008 0.00000 -0.00469 -0.00418 1.94685 A5 1.90577 0.00004 0.00000 -0.00139 0.00086 1.90664 A6 1.83826 0.00000 0.00000 0.00510 0.00436 1.84262 A7 2.02944 0.00001 0.00000 -0.01085 -0.01074 2.01870 A8 2.09275 -0.00010 0.00000 -0.02775 -0.02900 2.06374 A9 1.71348 -0.00018 0.00000 0.01160 0.01121 1.72470 A10 2.08667 0.00009 0.00000 0.01810 0.01789 2.10456 A11 1.72013 0.00006 0.00000 -0.00163 -0.00044 1.71969 A12 1.64111 0.00011 0.00000 0.03979 0.03898 1.68010 A13 2.02290 0.00002 0.00000 0.02089 0.02034 2.04324 A14 2.07200 0.00022 0.00000 0.03306 0.03089 2.10289 A15 1.74929 -0.00016 0.00000 -0.02683 -0.02744 1.72185 A16 2.08846 -0.00017 0.00000 -0.01544 -0.01657 2.07189 A17 1.71536 0.00007 0.00000 -0.01183 -0.01034 1.70502 A18 1.66808 -0.00006 0.00000 -0.04374 -0.04390 1.62418 A19 1.97125 -0.00011 0.00000 -0.00630 -0.01031 1.96094 A20 1.94761 0.00002 0.00000 0.00214 0.00215 1.94976 A21 1.90523 0.00010 0.00000 0.00418 0.00660 1.91183 A22 1.93601 0.00005 0.00000 0.00029 0.00178 1.93779 A23 1.85313 0.00000 0.00000 0.01307 0.01415 1.86728 A24 1.84337 -0.00006 0.00000 -0.01319 -0.01382 1.82955 A25 2.09774 0.00020 0.00000 0.00085 0.00129 2.09903 A26 2.06746 -0.00010 0.00000 0.00837 0.00734 2.07480 A27 2.09004 -0.00012 0.00000 -0.00943 -0.00884 2.08120 A28 2.07180 -0.00009 0.00000 -0.00797 -0.00904 2.06276 A29 2.09311 0.00036 0.00000 0.03215 0.03271 2.12582 A30 2.09192 -0.00029 0.00000 -0.02370 -0.02318 2.06873 A31 1.89903 -0.00008 0.00000 -0.00095 -0.00103 1.89800 A32 1.88237 0.00016 0.00000 -0.02323 -0.02792 1.85445 A33 1.59660 -0.00004 0.00000 -0.00177 0.00085 1.59744 A34 1.74104 -0.00020 0.00000 -0.06034 -0.05862 1.68242 A35 2.20037 0.00001 0.00000 0.01575 0.01452 2.21489 A36 1.86897 -0.00012 0.00000 0.00635 0.00593 1.87491 A37 2.07298 0.00015 0.00000 0.02322 0.02143 2.09441 A38 1.85008 0.00007 0.00000 0.03049 0.02573 1.87581 A39 1.58216 -0.00003 0.00000 -0.02378 -0.02151 1.56065 A40 1.72848 -0.00005 0.00000 0.04541 0.04707 1.77555 A41 2.20982 0.00002 0.00000 0.00115 0.00071 2.21052 A42 1.87591 0.00005 0.00000 -0.00592 -0.00568 1.87023 A43 2.08832 -0.00007 0.00000 -0.01864 -0.01931 2.06901 A44 1.88506 0.00002 0.00000 0.00379 0.00362 1.88868 A45 2.11775 -0.00005 0.00000 0.00306 0.00312 2.12087 A46 2.28023 0.00002 0.00000 -0.00687 -0.00677 2.27346 A47 1.88631 0.00012 0.00000 0.00009 0.00027 1.88658 A48 2.12341 -0.00006 0.00000 -0.00553 -0.00567 2.11773 A49 2.27331 -0.00007 0.00000 0.00529 0.00521 2.27851 D1 -3.00332 0.00009 0.00000 0.07710 0.07877 -2.92456 D2 0.54442 0.00006 0.00000 0.12585 0.12628 0.67070 D3 -1.19164 0.00006 0.00000 0.07862 0.08136 -1.11027 D4 -0.80364 0.00008 0.00000 0.08243 0.08250 -0.72114 D5 2.74410 0.00005 0.00000 0.13118 0.13002 2.87411 D6 1.00804 0.00005 0.00000 0.08395 0.08510 1.09314 D7 1.18823 -0.00002 0.00000 0.07891 0.07968 1.26791 D8 -1.54722 -0.00006 0.00000 0.12766 0.12719 -1.42002 D9 2.99991 -0.00005 0.00000 0.08043 0.08227 3.08219 D10 0.05523 -0.00013 0.00000 -0.17576 -0.17580 -0.12057 D11 2.25044 -0.00012 0.00000 -0.17864 -0.17982 2.07062 D12 -2.00188 -0.00013 0.00000 -0.19097 -0.19144 -2.19332 D13 -2.13446 -0.00012 0.00000 -0.18273 -0.18162 -2.31609 D14 0.06074 -0.00011 0.00000 -0.18561 -0.18564 -0.12490 D15 2.09161 -0.00012 0.00000 -0.19794 -0.19727 1.89434 D16 2.12178 -0.00009 0.00000 -0.18538 -0.18505 1.93673 D17 -1.96620 -0.00009 0.00000 -0.18826 -0.18907 -2.15527 D18 0.06466 -0.00009 0.00000 -0.20059 -0.20069 -0.13603 D19 -0.60645 0.00008 0.00000 -0.01525 -0.01432 -0.62078 D20 2.78003 0.00019 0.00000 -0.01401 -0.01315 2.76687 D21 2.95457 0.00007 0.00000 0.04226 0.04296 2.99753 D22 0.05787 0.00017 0.00000 0.04351 0.04412 0.10199 D23 1.17076 -0.00008 0.00000 0.01695 0.01545 1.18621 D24 -1.72594 0.00002 0.00000 0.01819 0.01662 -1.70932 D25 1.08518 -0.00004 0.00000 0.10924 0.11007 1.19526 D26 -2.95368 -0.00001 0.00000 0.10895 0.10874 -2.84494 D27 -0.85606 -0.00009 0.00000 0.09025 0.08939 -0.76667 D28 -3.13346 -0.00005 0.00000 0.10044 0.10158 -3.03188 D29 -0.88913 -0.00003 0.00000 0.10015 0.10024 -0.78889 D30 1.20848 -0.00011 0.00000 0.08144 0.08090 1.28938 D31 -1.02669 0.00007 0.00000 0.12735 0.12895 -0.89773 D32 1.21764 0.00010 0.00000 0.12707 0.12762 1.34526 D33 -2.96793 0.00001 0.00000 0.10836 0.10827 -2.85966 D34 2.97597 -0.00004 0.00000 0.05897 0.05647 3.03244 D35 0.77454 -0.00003 0.00000 0.06080 0.06020 0.83474 D36 -1.21982 0.00001 0.00000 0.06900 0.06781 -1.15201 D37 -0.63167 0.00006 0.00000 0.13849 0.13780 -0.49387 D38 -2.83309 0.00007 0.00000 0.14032 0.14153 -2.69156 D39 1.45573 0.00012 0.00000 0.14853 0.14914 1.60487 D40 1.15212 -0.00004 0.00000 0.08082 0.07765 1.22977 D41 -1.04930 -0.00003 0.00000 0.08265 0.08138 -0.96793 D42 -3.04367 0.00001 0.00000 0.09085 0.08899 -2.95468 D43 -2.75776 -0.00009 0.00000 -0.03106 -0.03216 -2.78991 D44 0.63618 -0.00002 0.00000 -0.02874 -0.02998 0.60620 D45 -0.09997 0.00007 0.00000 0.06196 0.06074 -0.03923 D46 -2.98922 0.00015 0.00000 0.06428 0.06292 -2.92630 D47 1.69484 0.00008 0.00000 0.01802 0.01981 1.71465 D48 -1.19441 0.00015 0.00000 0.02034 0.02199 -1.17242 D49 -1.10014 0.00001 0.00000 0.11338 0.11207 -0.98807 D50 2.93442 -0.00003 0.00000 0.10376 0.10388 3.03830 D51 0.84809 -0.00015 0.00000 0.08806 0.08852 0.93660 D52 3.11745 0.00001 0.00000 0.10186 0.10047 -3.06527 D53 0.86882 -0.00003 0.00000 0.09224 0.09228 0.96110 D54 -1.21751 -0.00015 0.00000 0.07654 0.07692 -1.14060 D55 1.00372 0.00019 0.00000 0.13016 0.12826 1.13198 D56 -1.24491 0.00014 0.00000 0.12055 0.12008 -1.12483 D57 2.95194 0.00002 0.00000 0.10485 0.10471 3.05665 D58 -0.00346 0.00004 0.00000 -0.02115 -0.02128 -0.02473 D59 2.89342 0.00003 0.00000 -0.01437 -0.01443 2.87899 D60 -2.89385 0.00007 0.00000 -0.02035 -0.02059 -2.91444 D61 0.00303 0.00006 0.00000 -0.01357 -0.01374 -0.01071 D62 0.12423 0.00000 0.00000 -0.02672 -0.02780 0.09643 D63 -3.03359 -0.00009 0.00000 -0.02787 -0.02943 -3.06302 D64 -0.13084 0.00003 0.00000 0.02049 0.02157 -0.10927 D65 3.02809 0.00006 0.00000 0.02852 0.03001 3.05810 D66 0.01384 -0.00013 0.00000 -0.14617 -0.14604 -0.13220 D67 -1.78678 -0.00016 0.00000 -0.14038 -0.13907 -1.92586 D68 1.84931 -0.00014 0.00000 -0.08544 -0.08468 1.76463 D69 1.85610 -0.00004 0.00000 -0.15974 -0.16109 1.69501 D70 0.05548 -0.00007 0.00000 -0.15395 -0.15413 -0.09865 D71 -2.59161 -0.00005 0.00000 -0.09901 -0.09973 -2.69135 D72 -1.84616 0.00008 0.00000 -0.07101 -0.07158 -1.91774 D73 2.63640 0.00005 0.00000 -0.06522 -0.06461 2.57179 D74 -0.01069 0.00007 0.00000 -0.01028 -0.01022 -0.02091 D75 -1.87198 -0.00012 0.00000 0.04168 0.04464 -1.82735 D76 1.25028 -0.00015 0.00000 0.03256 0.03500 1.28528 D77 0.08671 -0.00006 0.00000 -0.00597 -0.00660 0.08011 D78 -3.07421 -0.00009 0.00000 -0.01508 -0.01624 -3.09045 D79 2.71582 0.00000 0.00000 0.07282 0.07340 2.78922 D80 -0.44510 -0.00003 0.00000 0.06371 0.06376 -0.38134 D81 1.85213 0.00002 0.00000 0.07181 0.06870 1.92083 D82 -1.27119 0.00013 0.00000 0.07297 0.07038 -1.20081 D83 -0.06848 -0.00005 0.00000 0.02252 0.02320 -0.04528 D84 3.09138 0.00006 0.00000 0.02367 0.02487 3.11626 D85 -2.75631 -0.00006 0.00000 0.06662 0.06610 -2.69021 D86 0.40355 0.00005 0.00000 0.06778 0.06778 0.47133 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.409953 0.001800 NO RMS Displacement 0.098348 0.001200 NO Predicted change in Energy=-6.277413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280270 1.154754 1.288788 2 6 0 0.188805 0.833994 1.070121 3 6 0 -0.359016 3.520412 1.061390 4 6 0 -1.603326 2.676926 1.189051 5 1 0 -1.909064 0.565617 0.614864 6 1 0 -1.518528 0.799953 2.299492 7 1 0 -2.305629 2.888968 0.378985 8 1 0 -2.119816 3.003216 2.101231 9 1 0 -0.498283 4.583494 0.881437 10 1 0 0.424225 -0.216865 0.921717 11 6 0 0.845668 3.086965 1.603534 12 1 0 1.642625 3.798173 1.806637 13 6 0 1.139046 1.705519 1.596272 14 1 0 2.162204 1.391089 1.785279 15 8 0 -1.709140 2.035814 -1.990839 16 6 0 0.250813 2.918640 -1.091949 17 6 0 0.380559 1.530760 -1.087201 18 1 0 1.049509 3.643979 -1.099398 19 1 0 1.298480 0.968768 -1.175571 20 6 0 -0.851253 0.974600 -1.693997 21 8 0 -1.162506 -0.165508 -1.913945 22 6 0 -1.044459 3.239674 -1.725594 23 8 0 -1.546602 4.300667 -1.982898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519501 0.000000 3 C 2.548874 2.741720 0.000000 4 C 1.559268 2.573378 1.508666 0.000000 5 H 1.093910 2.163409 3.366429 2.209251 0.000000 6 H 1.097348 2.104162 3.205973 2.182498 1.745108 7 H 2.210566 3.304964 2.157243 1.092886 2.368726 8 H 2.186713 3.331432 2.109307 1.097861 2.862794 9 H 3.540296 3.816601 1.087162 2.225028 4.266697 10 H 2.218419 1.087084 3.821023 3.543508 2.480055 11 C 2.890003 2.406632 1.390346 2.517439 3.863057 12 H 3.974814 3.382662 2.153860 3.489241 4.948154 13 C 2.500195 1.392605 2.413322 2.937696 3.399046 14 H 3.486113 2.171661 3.378547 4.023440 4.315842 15 O 3.422887 3.796846 3.652803 3.245601 2.998523 16 C 3.335179 3.004020 2.317518 2.949444 3.621463 17 C 2.923193 2.275146 3.020287 3.229678 3.011793 18 H 4.162637 3.652894 2.582289 3.634518 4.600886 19 H 3.571779 2.508520 3.776529 4.114573 3.695474 20 C 3.018861 2.956660 3.783598 3.431544 2.572367 21 O 3.466189 3.424864 4.804604 4.231116 2.736196 22 C 3.672737 3.888991 2.883734 3.020625 3.657303 23 O 4.546606 4.934610 3.359590 3.563849 4.564027 6 7 8 9 10 6 H 0.000000 7 H 2.944802 0.000000 8 H 2.292427 1.736005 0.000000 9 H 4.167369 2.527919 2.571876 0.000000 10 H 2.589686 4.170475 4.269932 4.888363 0.000000 11 C 3.362173 3.386650 3.008125 2.137108 3.399674 12 H 4.384646 4.295759 3.856774 2.460937 4.288136 13 C 2.894351 3.840328 3.543893 3.387414 2.159063 14 H 3.763196 4.917604 4.586335 4.252831 2.520283 15 O 4.468851 2.588385 4.224875 4.025770 4.255442 16 C 4.372788 2.949563 3.977868 2.688334 3.730458 17 C 3.950988 3.348139 4.311160 3.737257 2.663053 18 H 5.122085 3.743341 4.549640 2.683665 4.402499 19 H 4.476616 4.369600 5.153751 4.530550 2.562941 20 C 4.052618 3.174471 4.486456 4.447647 3.144582 21 O 4.337271 3.986739 5.203739 5.550530 3.249820 22 C 4.730570 2.478466 3.982071 2.983416 4.594883 23 O 5.531243 2.854383 4.323432 3.063230 5.720930 11 12 13 14 15 11 C 0.000000 12 H 1.087293 0.000000 13 C 1.412273 2.162647 0.000000 14 H 2.154597 2.462614 1.086942 0.000000 15 O 4.533374 5.362934 4.592235 5.446287 0.000000 16 C 2.765468 3.333544 3.080121 3.776938 2.329979 17 C 3.142954 3.886936 2.794078 3.383032 2.332055 18 H 2.767247 2.969950 3.321487 3.825567 3.315268 19 H 3.523523 4.125231 2.872513 3.113038 3.293785 20 C 4.267943 5.142609 3.914256 4.621660 1.396517 21 O 5.194613 6.117373 4.595596 5.211617 2.269480 22 C 3.831317 4.473141 4.260999 5.101586 1.400512 23 O 4.478674 4.978377 5.172808 6.034901 2.270692 16 17 18 19 20 16 C 0.000000 17 C 1.393940 0.000000 18 H 1.078928 2.216605 0.000000 19 H 2.215084 1.079918 2.687850 0.000000 20 C 2.314369 1.481511 3.330469 2.211368 0.000000 21 O 3.490719 2.437597 4.479809 2.808599 1.202124 22 C 1.477261 2.314867 2.222675 3.308912 2.273518 23 O 2.436081 3.491218 2.819858 4.455088 3.410233 21 22 23 21 O 0.000000 22 C 3.412430 0.000000 23 O 4.483191 1.201690 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131269 -0.898311 1.357782 2 6 0 1.510886 -1.317961 -0.052419 3 6 0 1.304852 1.397587 0.264402 4 6 0 0.922496 0.639270 1.511331 5 1 0 0.259028 -1.458958 1.706361 6 1 0 1.962019 -1.216422 2.000303 7 1 0 -0.098132 0.879966 1.819201 8 1 0 1.557336 1.016720 2.323617 9 1 0 1.092046 2.463605 0.248870 10 1 0 1.460496 -2.384653 -0.255841 11 6 0 2.277199 0.898022 -0.594691 12 1 0 2.784813 1.560044 -1.292016 13 6 0 2.376988 -0.499397 -0.772952 14 1 0 2.954027 -0.875592 -1.613753 15 8 0 -2.043080 -0.057780 0.391775 16 6 0 -0.434278 0.714154 -1.106450 17 6 0 -0.388408 -0.678837 -1.129681 18 1 0 -0.119152 1.385905 -1.889732 19 1 0 -0.109502 -1.300808 -1.967288 20 6 0 -1.437952 -1.166145 -0.204552 21 8 0 -1.771470 -2.287896 0.070296 22 6 0 -1.527352 1.105586 -0.193066 23 8 0 -1.955098 2.191474 0.093186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974054 0.8607344 0.6623767 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7893290807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999251 -0.031513 0.002181 -0.022369 Ang= -4.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678555063 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125722 -0.001026454 0.000277832 2 6 -0.001490183 0.002932749 0.002315678 3 6 0.004652743 0.002563150 0.000551787 4 6 0.000016736 -0.001997976 0.000117476 5 1 0.000330776 0.000402019 -0.000133423 6 1 -0.000501308 0.000134935 0.000470988 7 1 -0.000095964 0.000076905 -0.000079554 8 1 0.000636197 -0.000535042 0.000652472 9 1 -0.001868147 0.000181713 0.000299280 10 1 0.001199685 0.000187256 0.000189755 11 6 -0.000010056 -0.006794332 0.000198548 12 1 -0.000078747 0.000511773 -0.000567810 13 6 -0.003174298 0.005077840 0.000060319 14 1 -0.000211624 -0.002308398 -0.000568548 15 8 -0.000422875 0.000274778 0.000061200 16 6 -0.002463976 0.000057383 -0.001768831 17 6 0.002130872 -0.001364287 -0.000672668 18 1 0.000113112 0.000449145 -0.000707951 19 1 0.000687004 0.000425960 0.000405258 20 6 0.000041840 -0.000697504 0.000032833 21 8 0.000273338 -0.000553039 -0.000363182 22 6 0.000726436 0.000956394 -0.000214981 23 8 -0.000365839 0.001045032 -0.000556479 ------------------------------------------------------------------- Cartesian Forces: Max 0.006794332 RMS 0.001556330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004477746 RMS 0.000779403 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 27 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02254 0.00097 0.00200 0.00643 0.00770 Eigenvalues --- 0.01156 0.01661 0.01765 0.01944 0.02430 Eigenvalues --- 0.02480 0.02766 0.03037 0.03260 0.03609 Eigenvalues --- 0.03728 0.03934 0.04127 0.04252 0.04451 Eigenvalues --- 0.04632 0.04719 0.04934 0.05814 0.06353 Eigenvalues --- 0.06763 0.07025 0.07223 0.07639 0.08197 Eigenvalues --- 0.09510 0.10332 0.10599 0.10922 0.12198 Eigenvalues --- 0.13782 0.16284 0.17267 0.19507 0.20046 Eigenvalues --- 0.21943 0.24287 0.24765 0.25807 0.26484 Eigenvalues --- 0.27427 0.27957 0.28670 0.28954 0.29040 Eigenvalues --- 0.29277 0.29436 0.29490 0.29536 0.29877 Eigenvalues --- 0.29973 0.31026 0.36391 0.38406 0.39866 Eigenvalues --- 0.42360 0.75054 0.76044 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D44 D71 1 -0.57287 -0.55420 -0.15369 0.14183 0.13790 D80 D19 D37 D2 D43 1 -0.13710 -0.13437 -0.12952 0.12910 0.12670 RFO step: Lambda0=7.047580709D-05 Lambda=-1.37435153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05981974 RMS(Int)= 0.00129048 Iteration 2 RMS(Cart)= 0.00165835 RMS(Int)= 0.00047200 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00047200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87144 -0.00117 0.00000 -0.01055 -0.01024 2.86120 R2 2.94659 -0.00148 0.00000 -0.00210 -0.00167 2.94492 R3 2.06719 -0.00032 0.00000 -0.00030 -0.00030 2.06689 R4 2.07369 0.00050 0.00000 0.00105 0.00105 2.07474 R5 2.05429 0.00005 0.00000 0.00072 0.00072 2.05501 R6 2.63164 -0.00279 0.00000 -0.00265 -0.00281 2.62883 R7 4.29940 0.00165 0.00000 -0.04784 -0.04788 4.25152 R8 2.85097 0.00127 0.00000 0.01280 0.01283 2.86380 R9 2.05444 0.00037 0.00000 0.00085 0.00085 2.05529 R10 2.62737 -0.00050 0.00000 -0.00093 -0.00093 2.62644 R11 4.37947 0.00177 0.00000 0.02353 0.02341 4.40288 R12 2.06526 0.00014 0.00000 0.00069 0.00069 2.06594 R13 2.07466 0.00008 0.00000 0.00067 0.00067 2.07533 R14 2.05469 0.00017 0.00000 0.00092 0.00092 2.05561 R15 2.66881 -0.00448 0.00000 -0.01969 -0.01986 2.64895 R16 2.05402 0.00037 0.00000 0.00211 0.00211 2.05613 R17 2.63903 0.00129 0.00000 0.00170 0.00172 2.64075 R18 2.64658 0.00087 0.00000 0.00334 0.00339 2.64997 R19 2.63416 0.00111 0.00000 0.00533 0.00503 2.63919 R20 2.03888 0.00039 0.00000 0.00190 0.00190 2.04078 R21 2.79162 0.00014 0.00000 -0.00207 -0.00206 2.78955 R22 2.04075 0.00033 0.00000 0.00142 0.00142 2.04217 R23 2.79965 0.00025 0.00000 0.00324 0.00321 2.80286 R24 2.27169 0.00052 0.00000 0.00019 0.00019 2.27188 R25 2.27086 0.00119 0.00000 0.00156 0.00156 2.27243 A1 1.97924 -0.00125 0.00000 -0.01452 -0.01502 1.96422 A2 1.93199 0.00056 0.00000 0.00698 0.00710 1.93909 A3 1.84856 0.00050 0.00000 0.00416 0.00430 1.85286 A4 1.94685 0.00046 0.00000 0.00249 0.00245 1.94930 A5 1.90664 -0.00010 0.00000 -0.00063 -0.00028 1.90636 A6 1.84262 -0.00008 0.00000 0.00272 0.00262 1.84524 A7 2.01870 0.00009 0.00000 0.01020 0.01038 2.02908 A8 2.06374 0.00051 0.00000 0.01048 0.01061 2.07435 A9 1.72470 0.00140 0.00000 0.02375 0.02304 1.74773 A10 2.10456 -0.00076 0.00000 -0.02280 -0.02303 2.08154 A11 1.71969 -0.00039 0.00000 -0.00711 -0.00671 1.71298 A12 1.68010 -0.00063 0.00000 -0.01135 -0.01180 1.66830 A13 2.04324 -0.00038 0.00000 -0.01917 -0.01880 2.02443 A14 2.10289 -0.00130 0.00000 -0.01109 -0.01106 2.09184 A15 1.72185 0.00058 0.00000 -0.01111 -0.01190 1.70995 A16 2.07189 0.00152 0.00000 0.02296 0.02241 2.09430 A17 1.70502 -0.00024 0.00000 0.01577 0.01621 1.72123 A18 1.62418 0.00012 0.00000 0.01557 0.01532 1.63950 A19 1.96094 0.00066 0.00000 0.01280 0.01212 1.97306 A20 1.94976 0.00011 0.00000 0.00036 0.00029 1.95005 A21 1.91183 -0.00079 0.00000 -0.00672 -0.00620 1.90563 A22 1.93779 -0.00045 0.00000 -0.01067 -0.01039 1.92741 A23 1.86728 0.00006 0.00000 -0.00204 -0.00188 1.86540 A24 1.82955 0.00037 0.00000 0.00555 0.00542 1.83497 A25 2.09903 -0.00071 0.00000 -0.00039 -0.00039 2.09864 A26 2.07480 -0.00002 0.00000 -0.00729 -0.00734 2.06747 A27 2.08120 0.00074 0.00000 0.00805 0.00802 2.08922 A28 2.06276 0.00130 0.00000 0.01052 0.01031 2.07307 A29 2.12582 -0.00295 0.00000 -0.03476 -0.03462 2.09120 A30 2.06873 0.00163 0.00000 0.02200 0.02195 2.09069 A31 1.89800 0.00054 0.00000 0.00204 0.00202 1.90002 A32 1.85445 -0.00117 0.00000 -0.00671 -0.00895 1.84550 A33 1.59744 0.00005 0.00000 -0.00885 -0.00810 1.58934 A34 1.68242 0.00130 0.00000 0.03624 0.03724 1.71966 A35 2.21489 -0.00016 0.00000 -0.00469 -0.00430 2.21060 A36 1.87491 0.00068 0.00000 0.00392 0.00374 1.87865 A37 2.09441 -0.00057 0.00000 -0.00713 -0.00734 2.08707 A38 1.87581 0.00005 0.00000 0.01451 0.01247 1.88827 A39 1.56065 0.00020 0.00000 0.03298 0.03396 1.59461 A40 1.77555 0.00005 0.00000 -0.03354 -0.03265 1.74290 A41 2.21052 -0.00022 0.00000 -0.01182 -0.01188 2.19865 A42 1.87023 -0.00017 0.00000 -0.00293 -0.00291 1.86733 A43 2.06901 0.00023 0.00000 0.00437 0.00434 2.07335 A44 1.88868 -0.00035 0.00000 -0.00030 -0.00047 1.88822 A45 2.12087 0.00049 0.00000 0.00141 0.00148 2.12236 A46 2.27346 -0.00014 0.00000 -0.00112 -0.00102 2.27244 A47 1.88658 -0.00071 0.00000 -0.00144 -0.00157 1.88501 A48 2.11773 0.00034 0.00000 -0.00045 -0.00040 2.11733 A49 2.27851 0.00037 0.00000 0.00185 0.00193 2.28044 D1 -2.92456 -0.00063 0.00000 -0.04347 -0.04321 -2.96777 D2 0.67070 -0.00008 0.00000 -0.03265 -0.03248 0.63822 D3 -1.11027 -0.00030 0.00000 -0.03609 -0.03533 -1.14560 D4 -0.72114 -0.00054 0.00000 -0.04586 -0.04597 -0.76712 D5 2.87411 0.00000 0.00000 -0.03504 -0.03525 2.83887 D6 1.09314 -0.00021 0.00000 -0.03848 -0.03809 1.05505 D7 1.26791 -0.00010 0.00000 -0.03708 -0.03708 1.23082 D8 -1.42002 0.00044 0.00000 -0.02625 -0.02636 -1.44638 D9 3.08219 0.00022 0.00000 -0.02969 -0.02920 3.05299 D10 -0.12057 0.00036 0.00000 0.05305 0.05296 -0.06760 D11 2.07062 0.00036 0.00000 0.04910 0.04881 2.11943 D12 -2.19332 0.00039 0.00000 0.05199 0.05183 -2.14149 D13 -2.31609 0.00023 0.00000 0.05319 0.05335 -2.26273 D14 -0.12490 0.00023 0.00000 0.04924 0.04920 -0.07570 D15 1.89434 0.00026 0.00000 0.05213 0.05222 1.94656 D16 1.93673 0.00013 0.00000 0.04879 0.04888 1.98561 D17 -2.15527 0.00013 0.00000 0.04484 0.04473 -2.11054 D18 -0.13603 0.00016 0.00000 0.04773 0.04774 -0.08829 D19 -0.62078 -0.00071 0.00000 -0.01598 -0.01596 -0.63674 D20 2.76687 -0.00089 0.00000 -0.00880 -0.00858 2.75829 D21 2.99753 -0.00039 0.00000 -0.01400 -0.01420 2.98332 D22 0.10199 -0.00057 0.00000 -0.00682 -0.00682 0.09516 D23 1.18621 0.00068 0.00000 0.00756 0.00653 1.19274 D24 -1.70932 0.00050 0.00000 0.01473 0.01391 -1.69542 D25 1.19526 0.00001 0.00000 -0.07470 -0.07543 1.11983 D26 -2.84494 -0.00013 0.00000 -0.07095 -0.07081 -2.91575 D27 -0.76667 0.00016 0.00000 -0.06230 -0.06256 -0.82923 D28 -3.03188 0.00036 0.00000 -0.05990 -0.06048 -3.09236 D29 -0.78889 0.00022 0.00000 -0.05615 -0.05586 -0.84475 D30 1.28938 0.00051 0.00000 -0.04750 -0.04761 1.24177 D31 -0.89773 -0.00067 0.00000 -0.08792 -0.08845 -0.98618 D32 1.34526 -0.00081 0.00000 -0.08417 -0.08383 1.26142 D33 -2.85966 -0.00052 0.00000 -0.07552 -0.07558 -2.93524 D34 3.03244 0.00035 0.00000 -0.02295 -0.02350 3.00894 D35 0.83474 0.00006 0.00000 -0.02492 -0.02500 0.80974 D36 -1.15201 -0.00019 0.00000 -0.02498 -0.02518 -1.17719 D37 -0.49387 0.00023 0.00000 -0.03853 -0.03870 -0.53257 D38 -2.69156 -0.00007 0.00000 -0.04050 -0.04021 -2.73177 D39 1.60487 -0.00032 0.00000 -0.04056 -0.04039 1.56448 D40 1.22977 0.00041 0.00000 -0.02965 -0.03054 1.19923 D41 -0.96793 0.00011 0.00000 -0.03162 -0.03204 -0.99997 D42 -2.95468 -0.00014 0.00000 -0.03168 -0.03222 -2.98690 D43 -2.78991 -0.00012 0.00000 -0.00221 -0.00257 -2.79248 D44 0.60620 -0.00029 0.00000 -0.00499 -0.00503 0.60117 D45 -0.03923 -0.00067 0.00000 -0.02729 -0.02764 -0.06687 D46 -2.92630 -0.00084 0.00000 -0.03006 -0.03010 -2.95640 D47 1.71465 -0.00064 0.00000 0.00327 0.00410 1.71875 D48 -1.17242 -0.00081 0.00000 0.00049 0.00163 -1.17078 D49 -0.98807 -0.00031 0.00000 -0.08021 -0.07959 -1.06766 D50 3.03830 0.00017 0.00000 -0.06979 -0.06951 2.96879 D51 0.93660 0.00061 0.00000 -0.06480 -0.06455 0.87205 D52 -3.06527 0.00001 0.00000 -0.06156 -0.06112 -3.12639 D53 0.96110 0.00049 0.00000 -0.05114 -0.05104 0.91006 D54 -1.14060 0.00093 0.00000 -0.04615 -0.04608 -1.18668 D55 1.13198 -0.00152 0.00000 -0.09000 -0.08962 1.04236 D56 -1.12483 -0.00105 0.00000 -0.07958 -0.07954 -1.20437 D57 3.05665 -0.00060 0.00000 -0.07459 -0.07458 2.98207 D58 -0.02473 -0.00007 0.00000 0.02409 0.02407 -0.00067 D59 2.87899 -0.00055 0.00000 0.00904 0.00858 2.88757 D60 -2.91444 -0.00003 0.00000 0.02257 0.02284 -2.89160 D61 -0.01071 -0.00051 0.00000 0.00751 0.00735 -0.00336 D62 0.09643 0.00004 0.00000 0.00436 0.00395 0.10038 D63 -3.06302 0.00026 0.00000 0.00406 0.00353 -3.05949 D64 -0.10927 0.00002 0.00000 0.01420 0.01462 -0.09465 D65 3.05810 -0.00003 0.00000 0.01550 0.01613 3.07423 D66 -0.13220 0.00126 0.00000 0.10210 0.10225 -0.02995 D67 -1.92586 0.00106 0.00000 0.05161 0.05226 -1.87359 D68 1.76463 0.00127 0.00000 0.06905 0.06928 1.83391 D69 1.69501 0.00025 0.00000 0.08212 0.08179 1.77680 D70 -0.09865 0.00004 0.00000 0.03163 0.03180 -0.06685 D71 -2.69135 0.00026 0.00000 0.04907 0.04882 -2.64253 D72 -1.91774 0.00002 0.00000 0.06301 0.06297 -1.85477 D73 2.57179 -0.00019 0.00000 0.01252 0.01298 2.58477 D74 -0.02091 0.00003 0.00000 0.02996 0.03000 0.00909 D75 -1.82735 0.00057 0.00000 -0.03540 -0.03401 -1.86135 D76 1.28528 0.00063 0.00000 -0.03692 -0.03577 1.24950 D77 0.08011 -0.00004 0.00000 -0.02824 -0.02852 0.05159 D78 -3.09045 0.00001 0.00000 -0.02975 -0.03029 -3.12074 D79 2.78922 -0.00016 0.00000 -0.04528 -0.04508 2.74414 D80 -0.38134 -0.00010 0.00000 -0.04680 -0.04684 -0.42819 D81 1.92083 0.00000 0.00000 -0.02122 -0.02253 1.89830 D82 -1.20081 -0.00026 0.00000 -0.02092 -0.02209 -1.22290 D83 -0.04528 -0.00003 0.00000 -0.02208 -0.02179 -0.06708 D84 3.11626 -0.00028 0.00000 -0.02178 -0.02135 3.09490 D85 -2.69021 0.00032 0.00000 -0.00057 -0.00044 -2.69065 D86 0.47133 0.00007 0.00000 -0.00027 0.00000 0.47133 Item Value Threshold Converged? Maximum Force 0.004478 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.257800 0.001800 NO RMS Displacement 0.059812 0.001200 NO Predicted change in Energy=-7.810140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315441 1.185522 1.259592 2 6 0 0.145631 0.848490 1.049545 3 6 0 -0.320587 3.542000 1.081690 4 6 0 -1.585665 2.719891 1.224254 5 1 0 -1.949783 0.646959 0.549769 6 1 0 -1.579782 0.794600 2.250904 7 1 0 -2.303991 2.986504 0.444434 8 1 0 -2.059498 3.024689 2.166941 9 1 0 -0.460762 4.608808 0.923043 10 1 0 0.379635 -0.202227 0.895229 11 6 0 0.874910 3.069272 1.609899 12 1 0 1.695620 3.755203 1.807905 13 6 0 1.112958 1.687978 1.592453 14 1 0 2.117080 1.310192 1.773800 15 8 0 -1.691223 1.944319 -2.000968 16 6 0 0.216944 2.931942 -1.101737 17 6 0 0.412763 1.549469 -1.071520 18 1 0 0.983874 3.690945 -1.146370 19 1 0 1.363450 1.041197 -1.147062 20 6 0 -0.780737 0.928929 -1.696339 21 8 0 -1.026084 -0.226012 -1.922751 22 6 0 -1.095335 3.184225 -1.728914 23 8 0 -1.659934 4.216710 -1.976393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514082 0.000000 3 C 2.564054 2.733750 0.000000 4 C 1.558383 2.555397 1.515457 0.000000 5 H 1.093749 2.163596 3.364295 2.210104 0.000000 6 H 1.097905 2.103145 3.240499 2.181923 1.747157 7 H 2.210261 3.307252 2.156053 1.093250 2.368551 8 H 2.181614 3.293480 2.114047 1.098216 2.877652 9 H 3.544380 3.810998 1.087611 2.219041 4.248855 10 H 2.220786 1.087464 3.813700 3.536868 2.503327 11 C 2.910132 2.403689 1.389853 2.515000 3.869156 12 H 3.996298 3.380319 2.153586 3.489893 4.953085 13 C 2.502075 1.391119 2.398609 2.912556 3.398719 14 H 3.473062 2.150425 3.376715 3.999947 4.298547 15 O 3.368715 3.725655 3.732828 3.318842 2.873371 16 C 3.312712 2.995642 2.329906 2.950356 3.555745 17 C 2.924591 2.249810 3.023953 3.261010 3.004118 18 H 4.165652 3.688394 2.586127 3.628407 4.555116 19 H 3.604063 2.518988 3.749310 4.139859 3.743283 20 C 3.014843 2.899053 3.841525 3.519278 2.547779 21 O 3.493346 3.370759 4.870555 4.346852 2.780046 22 C 3.602003 3.836077 2.937300 3.029395 3.515707 23 O 4.447289 4.874554 3.406018 3.534138 4.382766 6 7 8 9 10 6 H 0.000000 7 H 2.931255 0.000000 8 H 2.282646 1.740192 0.000000 9 H 4.190895 2.501685 2.571512 0.000000 10 H 2.582796 4.192025 4.240237 4.883963 0.000000 11 C 3.407423 3.386824 2.987145 2.150806 3.385078 12 H 4.437305 4.294978 3.842326 2.482258 4.269197 13 C 2.912478 3.831404 3.490173 3.384664 2.144005 14 H 3.763011 4.911528 4.531872 4.271993 2.465363 15 O 4.405984 2.727935 4.321377 4.142871 4.157412 16 C 4.363101 2.957826 3.984350 2.714940 3.719859 17 C 3.946969 3.426944 4.333126 3.755115 2.633939 18 H 5.148069 3.719806 4.547972 2.685501 4.437344 19 H 4.502176 4.446032 5.160759 4.510092 2.585526 20 C 4.029546 3.337189 4.577376 4.528251 3.056502 21 O 4.332162 4.190092 5.325466 5.638583 3.149226 22 C 4.667327 2.494671 4.016559 3.076523 4.530973 23 O 5.439421 2.790810 4.329872 3.162038 5.650935 11 12 13 14 15 11 C 0.000000 12 H 1.087783 0.000000 13 C 1.401764 2.158549 0.000000 14 H 2.159678 2.481304 1.088058 0.000000 15 O 4.570440 5.409022 4.565284 5.399460 0.000000 16 C 2.793699 3.366045 3.099830 3.809108 2.329187 17 C 3.116631 3.847346 2.757935 3.325326 2.333782 18 H 2.827609 3.039482 3.395540 3.934404 3.307141 19 H 3.457252 4.025915 2.825953 3.028489 3.297849 20 C 4.272405 5.138083 3.870192 4.537022 1.397426 21 O 5.191560 6.097175 4.538229 5.089587 2.271314 22 C 3.878499 4.541424 4.259905 5.108876 1.402306 23 O 4.539113 5.078744 5.178810 6.064456 2.272739 16 17 18 19 20 16 C 0.000000 17 C 1.396600 0.000000 18 H 1.079936 2.217587 0.000000 19 H 2.211661 1.080672 2.676797 0.000000 20 C 2.315378 1.483210 3.323410 2.216269 0.000000 21 O 3.491683 2.438690 4.470487 2.813785 1.202226 22 C 1.476168 2.319258 2.217935 3.313117 2.277365 23 O 2.436868 3.497006 2.820477 4.462345 3.414809 21 22 23 21 O 0.000000 22 C 3.416443 0.000000 23 O 4.488031 1.202516 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054869 -0.819961 1.422095 2 6 0 1.411510 -1.351691 0.050048 3 6 0 1.406057 1.380115 0.152960 4 6 0 1.000617 0.736917 1.463885 5 1 0 0.126139 -1.266720 1.788366 6 1 0 1.842567 -1.172618 2.100741 7 1 0 0.018577 1.099370 1.779196 8 1 0 1.699915 1.102013 2.227930 9 1 0 1.263575 2.456266 0.085903 10 1 0 1.303518 -2.424246 -0.093271 11 6 0 2.331040 0.749066 -0.670370 12 1 0 2.869520 1.317177 -1.425725 13 6 0 2.332548 -0.651725 -0.722576 14 1 0 2.869261 -1.162355 -1.519486 15 8 0 -2.048793 -0.013355 0.390149 16 6 0 -0.426162 0.705416 -1.118344 17 6 0 -0.397302 -0.690876 -1.113209 18 1 0 -0.127781 1.353503 -1.929031 19 1 0 -0.124714 -1.323238 -1.946074 20 6 0 -1.469730 -1.143157 -0.193833 21 8 0 -1.836080 -2.253909 0.084310 22 6 0 -1.499546 1.134004 -0.200068 23 8 0 -1.890625 2.233788 0.089030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961556 0.8602145 0.6619264 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6188398021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 0.020840 -0.001124 0.017651 Ang= 3.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679137433 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093104 0.000845448 0.000301000 2 6 -0.000339083 -0.001235155 -0.000534126 3 6 -0.001135677 -0.000617708 -0.000350548 4 6 -0.000230295 0.000467480 -0.000095220 5 1 0.000272296 0.000086022 0.000061931 6 1 -0.000395536 -0.000034620 -0.000187380 7 1 -0.000428040 -0.000019844 0.000175883 8 1 0.000543775 0.000182840 0.000076346 9 1 0.000337832 -0.000117469 0.000056018 10 1 -0.000428313 -0.000127441 -0.000018733 11 6 -0.000268533 0.000947773 -0.000012135 12 1 -0.000155183 0.000023826 0.000030771 13 6 0.002086418 -0.001020333 0.000797155 14 1 0.000043220 0.000559471 0.000149842 15 8 -0.000272384 -0.000210568 0.000937163 16 6 -0.000471803 0.001320351 0.000431140 17 6 0.000429237 -0.001013940 -0.001039371 18 1 -0.000071815 0.000079283 0.000198774 19 1 -0.000131461 -0.000088475 0.000321215 20 6 0.000250409 -0.000332787 -0.000804084 21 8 0.000098377 0.000176285 -0.000117726 22 6 -0.000268473 0.000371847 0.000216946 23 8 0.000441928 -0.000242284 -0.000594860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086418 RMS 0.000547683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577119 RMS 0.000287252 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 22 27 28 30 31 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02430 0.00126 0.00227 0.00575 0.00967 Eigenvalues --- 0.01197 0.01661 0.01732 0.01958 0.02398 Eigenvalues --- 0.02480 0.02779 0.03040 0.03279 0.03627 Eigenvalues --- 0.03729 0.03956 0.04131 0.04246 0.04453 Eigenvalues --- 0.04640 0.04720 0.04915 0.05677 0.06366 Eigenvalues --- 0.06693 0.07014 0.07226 0.07645 0.08202 Eigenvalues --- 0.09540 0.10327 0.10679 0.11008 0.12194 Eigenvalues --- 0.13751 0.16308 0.17284 0.19501 0.20045 Eigenvalues --- 0.21945 0.24299 0.24769 0.25853 0.26472 Eigenvalues --- 0.27427 0.27958 0.28651 0.28954 0.29041 Eigenvalues --- 0.29279 0.29437 0.29490 0.29534 0.29872 Eigenvalues --- 0.29980 0.30931 0.36353 0.38373 0.40020 Eigenvalues --- 0.42139 0.75053 0.76048 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D71 1 -0.56943 -0.55320 -0.15935 0.13914 0.13656 D19 D37 D43 D2 D39 1 -0.13320 -0.13127 0.13049 0.12545 -0.12053 RFO step: Lambda0=1.250542432D-06 Lambda=-4.29731833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03652677 RMS(Int)= 0.00063863 Iteration 2 RMS(Cart)= 0.00077856 RMS(Int)= 0.00016855 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86120 0.00070 0.00000 0.00251 0.00241 2.86361 R2 2.94492 0.00013 0.00000 -0.00083 -0.00110 2.94381 R3 2.06689 -0.00024 0.00000 0.00025 0.00025 2.06714 R4 2.07474 -0.00006 0.00000 -0.00010 -0.00010 2.07463 R5 2.05501 0.00003 0.00000 0.00015 0.00015 2.05516 R6 2.62883 0.00158 0.00000 0.00217 0.00236 2.63120 R7 4.25152 0.00047 0.00000 0.07319 0.07314 4.32466 R8 2.86380 -0.00058 0.00000 -0.00552 -0.00563 2.85817 R9 2.05529 -0.00017 0.00000 -0.00049 -0.00049 2.05480 R10 2.62644 0.00026 0.00000 0.00187 0.00206 2.62851 R11 4.40288 -0.00005 0.00000 -0.04904 -0.04907 4.35382 R12 2.06594 0.00015 0.00000 0.00062 0.00062 2.06656 R13 2.07533 -0.00012 0.00000 -0.00058 -0.00058 2.07475 R14 2.05561 -0.00010 0.00000 -0.00011 -0.00011 2.05550 R15 2.64895 0.00100 0.00000 0.00653 0.00694 2.65589 R16 2.05613 -0.00013 0.00000 -0.00110 -0.00110 2.05504 R17 2.64075 -0.00003 0.00000 0.00453 0.00444 2.64519 R18 2.64997 0.00018 0.00000 -0.00180 -0.00192 2.64806 R19 2.63919 0.00131 0.00000 0.00136 0.00135 2.64054 R20 2.04078 0.00000 0.00000 0.00062 0.00062 2.04140 R21 2.78955 -0.00004 0.00000 0.00468 0.00470 2.79426 R22 2.04217 -0.00010 0.00000 -0.00171 -0.00171 2.04046 R23 2.80286 0.00003 0.00000 -0.00743 -0.00738 2.79548 R24 2.27188 -0.00017 0.00000 -0.00032 -0.00032 2.27156 R25 2.27243 -0.00029 0.00000 -0.00112 -0.00112 2.27130 A1 1.96422 0.00053 0.00000 0.01201 0.01145 1.97566 A2 1.93909 -0.00018 0.00000 -0.00771 -0.00754 1.93155 A3 1.85286 -0.00005 0.00000 0.00133 0.00148 1.85434 A4 1.94930 -0.00023 0.00000 0.00123 0.00149 1.95078 A5 1.90636 -0.00011 0.00000 -0.00328 -0.00322 1.90314 A6 1.84524 0.00001 0.00000 -0.00464 -0.00473 1.84051 A7 2.02908 0.00013 0.00000 -0.00918 -0.00938 2.01970 A8 2.07435 -0.00034 0.00000 0.00884 0.00846 2.08281 A9 1.74773 -0.00008 0.00000 -0.01540 -0.01529 1.73244 A10 2.08154 0.00017 0.00000 0.01375 0.01387 2.09540 A11 1.71298 0.00000 0.00000 0.00004 0.00007 1.71306 A12 1.66830 0.00016 0.00000 -0.01292 -0.01301 1.65529 A13 2.02443 0.00002 0.00000 0.00667 0.00657 2.03101 A14 2.09184 0.00019 0.00000 -0.00460 -0.00497 2.08687 A15 1.70995 0.00030 0.00000 0.01427 0.01434 1.72429 A16 2.09430 -0.00026 0.00000 -0.01152 -0.01135 2.08295 A17 1.72123 -0.00006 0.00000 -0.00475 -0.00470 1.71653 A18 1.63950 -0.00010 0.00000 0.01345 0.01334 1.65284 A19 1.97306 -0.00017 0.00000 -0.00798 -0.00855 1.96451 A20 1.95005 -0.00004 0.00000 -0.00073 -0.00048 1.94956 A21 1.90563 0.00024 0.00000 0.00229 0.00233 1.90796 A22 1.92741 0.00023 0.00000 0.00839 0.00859 1.93599 A23 1.86540 -0.00023 0.00000 -0.00616 -0.00601 1.85939 A24 1.83497 -0.00001 0.00000 0.00480 0.00473 1.83970 A25 2.09864 -0.00032 0.00000 -0.00290 -0.00281 2.09583 A26 2.06747 0.00054 0.00000 0.00742 0.00722 2.07469 A27 2.08922 -0.00019 0.00000 -0.00324 -0.00317 2.08604 A28 2.07307 -0.00087 0.00000 -0.01000 -0.01018 2.06289 A29 2.09120 0.00096 0.00000 0.01237 0.01247 2.10368 A30 2.09069 -0.00009 0.00000 -0.00192 -0.00186 2.08883 A31 1.90002 0.00027 0.00000 -0.00093 -0.00120 1.89882 A32 1.84550 0.00023 0.00000 0.01999 0.01958 1.86508 A33 1.58934 -0.00012 0.00000 -0.00791 -0.00764 1.58170 A34 1.71966 0.00009 0.00000 0.01795 0.01806 1.73772 A35 2.21060 0.00004 0.00000 -0.00338 -0.00358 2.20701 A36 1.87865 -0.00017 0.00000 -0.00555 -0.00563 1.87302 A37 2.08707 0.00004 0.00000 -0.00471 -0.00485 2.08222 A38 1.88827 -0.00031 0.00000 -0.02034 -0.02078 1.86750 A39 1.59461 -0.00011 0.00000 -0.00343 -0.00314 1.59147 A40 1.74290 0.00038 0.00000 -0.01585 -0.01565 1.72725 A41 2.19865 0.00029 0.00000 0.00621 0.00581 2.20446 A42 1.86733 -0.00012 0.00000 0.00564 0.00550 1.87283 A43 2.07335 -0.00012 0.00000 0.01017 0.00986 2.08321 A44 1.88822 -0.00001 0.00000 -0.00306 -0.00311 1.88510 A45 2.12236 0.00000 0.00000 -0.00071 -0.00069 2.12167 A46 2.27244 0.00001 0.00000 0.00373 0.00376 2.27620 A47 1.88501 0.00000 0.00000 0.00009 -0.00004 1.88497 A48 2.11733 0.00000 0.00000 0.00291 0.00294 2.12027 A49 2.28044 0.00001 0.00000 -0.00268 -0.00265 2.27779 D1 -2.96777 0.00011 0.00000 -0.01790 -0.01809 -2.98586 D2 0.63822 0.00014 0.00000 -0.05113 -0.05128 0.58694 D3 -1.14560 0.00011 0.00000 -0.02927 -0.02915 -1.17475 D4 -0.76712 0.00008 0.00000 -0.01301 -0.01321 -0.78032 D5 2.83887 0.00011 0.00000 -0.04624 -0.04640 2.79247 D6 1.05505 0.00008 0.00000 -0.02438 -0.02426 1.03078 D7 1.23082 -0.00002 0.00000 -0.02156 -0.02166 1.20916 D8 -1.44638 0.00001 0.00000 -0.05479 -0.05485 -1.50123 D9 3.05299 -0.00003 0.00000 -0.03292 -0.03272 3.02027 D10 -0.06760 -0.00002 0.00000 0.06697 0.06698 -0.00062 D11 2.11943 0.00012 0.00000 0.07136 0.07136 2.19080 D12 -2.14149 0.00022 0.00000 0.07821 0.07830 -2.06319 D13 -2.26273 -0.00002 0.00000 0.06684 0.06683 -2.19590 D14 -0.07570 0.00012 0.00000 0.07122 0.07121 -0.00448 D15 1.94656 0.00022 0.00000 0.07807 0.07815 2.02471 D16 1.98561 0.00017 0.00000 0.07383 0.07374 2.05935 D17 -2.11054 0.00031 0.00000 0.07821 0.07812 -2.03242 D18 -0.08829 0.00041 0.00000 0.08506 0.08506 -0.00322 D19 -0.63674 0.00012 0.00000 0.01741 0.01740 -0.61934 D20 2.75829 0.00015 0.00000 0.01571 0.01581 2.77410 D21 2.98332 0.00017 0.00000 -0.01065 -0.01097 2.97235 D22 0.09516 0.00019 0.00000 -0.01235 -0.01255 0.08261 D23 1.19274 0.00004 0.00000 -0.00609 -0.00624 1.18649 D24 -1.69542 0.00006 0.00000 -0.00780 -0.00783 -1.70325 D25 1.11983 -0.00044 0.00000 -0.04469 -0.04446 1.07536 D26 -2.91575 -0.00027 0.00000 -0.04541 -0.04536 -2.96111 D27 -0.82923 -0.00037 0.00000 -0.03773 -0.03782 -0.86705 D28 -3.09236 -0.00033 0.00000 -0.05833 -0.05814 3.13269 D29 -0.84475 -0.00015 0.00000 -0.05904 -0.05904 -0.90379 D30 1.24177 -0.00026 0.00000 -0.05137 -0.05150 1.19027 D31 -0.98618 -0.00012 0.00000 -0.04706 -0.04675 -1.03294 D32 1.26142 0.00006 0.00000 -0.04778 -0.04765 1.21377 D33 -2.93524 -0.00005 0.00000 -0.04010 -0.04011 -2.97535 D34 3.00894 0.00004 0.00000 -0.02346 -0.02333 2.98561 D35 0.80974 0.00004 0.00000 -0.02303 -0.02290 0.78684 D36 -1.17719 0.00007 0.00000 -0.02952 -0.02945 -1.20664 D37 -0.53257 -0.00017 0.00000 -0.05080 -0.05066 -0.58324 D38 -2.73177 -0.00017 0.00000 -0.05037 -0.05023 -2.78200 D39 1.56448 -0.00014 0.00000 -0.05686 -0.05678 1.50770 D40 1.19923 -0.00007 0.00000 -0.02743 -0.02752 1.17171 D41 -0.99997 -0.00006 0.00000 -0.02700 -0.02708 -1.02705 D42 -2.98690 -0.00003 0.00000 -0.03348 -0.03363 -3.02053 D43 -2.79248 0.00028 0.00000 0.02009 0.02000 -2.77248 D44 0.60117 0.00020 0.00000 0.01485 0.01488 0.61605 D45 -0.06687 0.00014 0.00000 -0.00411 -0.00399 -0.07085 D46 -2.95640 0.00005 0.00000 -0.00934 -0.00910 -2.96550 D47 1.71875 -0.00004 0.00000 -0.00379 -0.00377 1.71498 D48 -1.17078 -0.00012 0.00000 -0.00902 -0.00888 -1.17967 D49 -1.06766 0.00002 0.00000 -0.04255 -0.04286 -1.11052 D50 2.96879 -0.00004 0.00000 -0.04096 -0.04101 2.92778 D51 0.87205 -0.00007 0.00000 -0.03666 -0.03657 0.83548 D52 -3.12639 -0.00005 0.00000 -0.05186 -0.05210 3.10470 D53 0.91006 -0.00011 0.00000 -0.05026 -0.05026 0.85981 D54 -1.18668 -0.00014 0.00000 -0.04596 -0.04581 -1.23249 D55 1.04236 0.00024 0.00000 -0.04217 -0.04253 0.99982 D56 -1.20437 0.00019 0.00000 -0.04057 -0.04069 -1.24506 D57 2.98207 0.00015 0.00000 -0.03627 -0.03625 2.94582 D58 -0.00067 0.00009 0.00000 0.00514 0.00512 0.00446 D59 2.88757 0.00022 0.00000 0.00896 0.00883 2.89640 D60 -2.89160 0.00003 0.00000 -0.00011 -0.00001 -2.89161 D61 -0.00336 0.00016 0.00000 0.00372 0.00370 0.00034 D62 0.10038 0.00028 0.00000 0.03271 0.03257 0.13295 D63 -3.05949 0.00012 0.00000 0.03081 0.03064 -3.02885 D64 -0.09465 -0.00033 0.00000 -0.03562 -0.03553 -0.13017 D65 3.07423 -0.00048 0.00000 -0.04639 -0.04628 3.02796 D66 -0.02995 -0.00021 0.00000 0.04538 0.04531 0.01536 D67 -1.87359 0.00005 0.00000 0.06383 0.06398 -1.80961 D68 1.83391 0.00004 0.00000 0.02137 0.02140 1.85531 D69 1.77680 -0.00015 0.00000 0.04991 0.04972 1.82651 D70 -0.06685 0.00011 0.00000 0.06837 0.06839 0.00154 D71 -2.64253 0.00009 0.00000 0.02591 0.02580 -2.61672 D72 -1.85477 -0.00033 0.00000 0.01943 0.01935 -1.83542 D73 2.58477 -0.00007 0.00000 0.03788 0.03802 2.62279 D74 0.00909 -0.00008 0.00000 -0.00458 -0.00457 0.00453 D75 -1.86135 0.00000 0.00000 -0.00246 -0.00214 -1.86349 D76 1.24950 0.00017 0.00000 0.00980 0.01005 1.25955 D77 0.05159 0.00024 0.00000 0.02472 0.02466 0.07625 D78 -3.12074 0.00041 0.00000 0.03697 0.03684 -3.08389 D79 2.74414 0.00008 0.00000 -0.00275 -0.00269 2.74144 D80 -0.42819 0.00025 0.00000 0.00951 0.00949 -0.41870 D81 1.89830 -0.00033 0.00000 -0.04376 -0.04404 1.85426 D82 -1.22290 -0.00015 0.00000 -0.04158 -0.04182 -1.26472 D83 -0.06708 -0.00010 0.00000 -0.01694 -0.01683 -0.08391 D84 3.09490 0.00007 0.00000 -0.01475 -0.01461 3.08030 D85 -2.69065 -0.00027 0.00000 -0.05441 -0.05449 -2.74515 D86 0.47133 -0.00009 0.00000 -0.05222 -0.05227 0.41906 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.155822 0.001800 NO RMS Displacement 0.036515 0.001200 NO Predicted change in Energy=-2.485921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329237 1.208860 1.242817 2 6 0 0.130336 0.842446 1.064805 3 6 0 -0.305686 3.542370 1.072129 4 6 0 -1.579840 2.746365 1.246782 5 1 0 -1.948828 0.698701 0.499565 6 1 0 -1.634068 0.793762 2.212376 7 1 0 -2.326605 3.036280 0.502334 8 1 0 -2.003211 3.042860 2.215416 9 1 0 -0.422178 4.611991 0.915039 10 1 0 0.335743 -0.213448 0.904663 11 6 0 0.885015 3.057018 1.602596 12 1 0 1.712999 3.735754 1.794705 13 6 0 1.112023 1.670037 1.603393 14 1 0 2.111838 1.288133 1.796079 15 8 0 -1.694878 1.897156 -1.979600 16 6 0 0.192834 2.938313 -1.094604 17 6 0 0.430802 1.561435 -1.086953 18 1 0 0.938078 3.718159 -1.153078 19 1 0 1.395531 1.079073 -1.137156 20 6 0 -0.739742 0.909080 -1.713532 21 8 0 -0.943627 -0.247900 -1.968042 22 6 0 -1.129781 3.152891 -1.719961 23 8 0 -1.713475 4.170270 -1.982370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515355 0.000000 3 C 2.553832 2.734915 0.000000 4 C 1.557799 2.565682 1.512480 0.000000 5 H 1.093883 2.159417 3.333797 2.210750 0.000000 6 H 1.097849 2.105329 3.258774 2.178984 1.744085 7 H 2.209643 3.341534 2.159840 1.093578 2.367911 8 H 2.182601 3.273798 2.106705 1.097909 2.905544 9 H 3.537158 3.812764 1.087353 2.220539 4.221033 10 H 2.215732 1.087542 3.813875 3.542174 2.493068 11 C 2.906551 2.400644 1.390945 2.509704 3.848247 12 H 3.993116 3.377693 2.152813 3.481651 4.930524 13 C 2.510468 1.392370 2.407856 2.920921 3.395695 14 H 3.486170 2.158645 3.383801 4.007075 4.303184 15 O 3.315331 3.703003 3.734922 3.338253 2.765329 16 C 3.281957 3.009919 2.303940 2.943009 3.484818 17 C 2.941067 2.288513 3.021284 3.300464 2.987305 18 H 4.144588 3.720374 2.555269 3.611595 4.492503 19 H 3.620149 2.550558 3.720607 4.161232 3.742763 20 C 3.029418 2.912153 3.857788 3.583970 2.530602 21 O 3.546895 3.397118 4.900587 4.439086 2.827643 22 C 3.549238 3.831576 2.937107 3.028099 3.408839 23 O 4.395386 4.874354 3.421417 3.531683 4.274013 6 7 8 9 10 6 H 0.000000 7 H 2.903918 0.000000 8 H 2.279193 1.743352 0.000000 9 H 4.210776 2.505999 2.579305 0.000000 10 H 2.569969 4.220273 4.218095 4.884609 0.000000 11 C 3.440921 3.394924 2.952558 2.144628 3.388917 12 H 4.475782 4.298592 3.803593 2.469936 4.276121 13 C 2.946139 3.860455 3.458887 3.388613 2.153683 14 H 3.801252 4.942628 4.493166 4.271475 2.490759 15 O 4.335187 2.802978 4.359572 4.167617 4.110602 16 C 4.344282 2.984524 3.973635 2.686652 3.735116 17 C 3.967189 3.507748 4.361729 3.747190 2.669416 18 H 5.147263 3.723373 4.522606 2.631794 4.478241 19 H 4.525399 4.513634 5.162136 4.471809 2.638709 20 C 4.028135 3.457337 4.646074 4.552118 3.044944 21 O 4.363217 4.336038 5.427075 5.674733 3.144902 22 C 4.613358 2.526774 4.032640 3.094010 4.513164 23 O 5.385444 2.799217 4.356192 3.202739 5.634824 11 12 13 14 15 11 C 0.000000 12 H 1.087725 0.000000 13 C 1.405436 2.159852 0.000000 14 H 2.161362 2.479904 1.087478 0.000000 15 O 4.564347 5.407352 4.557205 5.396087 0.000000 16 C 2.787130 3.360792 3.119715 3.842098 2.330383 17 C 3.110748 3.830881 2.777377 3.348500 2.329816 18 H 2.834372 3.047990 3.438487 3.997532 3.306305 19 H 3.417475 3.969201 2.817841 3.026660 3.305995 20 C 4.272023 5.129694 3.874285 4.537903 1.399776 21 O 5.197679 6.089781 4.545253 5.085653 2.272834 22 C 3.886898 4.557851 4.274251 5.133025 1.401292 23 O 4.565463 5.118186 5.205026 6.100525 2.273192 16 17 18 19 20 16 C 0.000000 17 C 1.397312 0.000000 18 H 1.080263 2.216565 0.000000 19 H 2.214738 1.079766 2.678488 0.000000 20 C 2.317447 1.479305 3.319656 2.218219 0.000000 21 O 3.493765 2.437020 4.464818 2.814762 1.202059 22 C 1.478657 2.317077 2.217414 3.319274 2.277468 23 O 2.437183 3.493667 2.814757 4.464953 3.414058 21 22 23 21 O 0.000000 22 C 3.414905 0.000000 23 O 4.484763 1.201922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023455 -0.754564 1.452890 2 6 0 1.391099 -1.373592 0.119493 3 6 0 1.435825 1.360709 0.082623 4 6 0 1.047853 0.802928 1.433902 5 1 0 0.063080 -1.141024 1.806314 6 1 0 1.767614 -1.115676 2.174761 7 1 0 0.098412 1.226393 1.773243 8 1 0 1.799783 1.163135 2.148224 9 1 0 1.327821 2.435077 -0.045456 10 1 0 1.242198 -2.448019 0.040859 11 6 0 2.343571 0.667454 -0.711181 12 1 0 2.889269 1.186630 -1.495920 13 6 0 2.325948 -0.737756 -0.693195 14 1 0 2.857463 -1.292846 -1.462595 15 8 0 -2.030711 0.010712 0.414700 16 6 0 -0.413552 0.693005 -1.118258 17 6 0 -0.419899 -0.704263 -1.109156 18 1 0 -0.122552 1.328181 -1.942174 19 1 0 -0.133046 -1.350234 -1.925448 20 6 0 -1.494810 -1.133430 -0.187894 21 8 0 -1.895107 -2.233821 0.083855 22 6 0 -1.479767 1.143964 -0.198341 23 8 0 -1.867729 2.250815 0.064306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956628 0.8563259 0.6599074 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9185695924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.013772 -0.000979 0.008624 Ang= 1.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679273950 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244610 -0.000700751 0.000340240 2 6 0.000368231 0.000372757 0.000657372 3 6 0.001264587 0.000653009 0.000215452 4 6 0.000129163 -0.000394371 -0.000320923 5 1 -0.000064398 0.000295973 0.000244247 6 1 -0.000113171 -0.000277482 -0.000063995 7 1 0.000103565 0.000109502 0.000003254 8 1 -0.000005184 -0.000143223 0.000083510 9 1 -0.000387878 0.000065759 -0.000013301 10 1 0.000654909 0.000142704 0.000221301 11 6 0.000254324 -0.000609401 0.000310338 12 1 0.000028258 0.000060581 -0.000167852 13 6 -0.002187221 0.000620591 -0.000805871 14 1 -0.000047837 -0.000234911 -0.000193088 15 8 0.000021599 0.000126300 -0.000511541 16 6 0.000536371 -0.000112562 -0.000325529 17 6 0.000051109 0.000688068 -0.000217961 18 1 -0.000074222 -0.000130455 0.000080950 19 1 0.000142524 -0.000235817 -0.000066297 20 6 -0.000194752 0.000164881 0.000315117 21 8 -0.000118682 -0.000098578 0.000004115 22 6 0.000108065 -0.000564872 0.000109861 23 8 -0.000224750 0.000202296 0.000100603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187221 RMS 0.000435683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389479 RMS 0.000229781 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02424 0.00140 0.00253 0.00390 0.00937 Eigenvalues --- 0.01251 0.01611 0.01743 0.01966 0.02425 Eigenvalues --- 0.02500 0.02792 0.03030 0.03263 0.03610 Eigenvalues --- 0.03747 0.04001 0.04120 0.04260 0.04442 Eigenvalues --- 0.04659 0.04711 0.04897 0.05657 0.06350 Eigenvalues --- 0.06658 0.07019 0.07209 0.07618 0.08220 Eigenvalues --- 0.09541 0.10329 0.10717 0.11056 0.12226 Eigenvalues --- 0.13806 0.16300 0.17401 0.19481 0.20033 Eigenvalues --- 0.21953 0.24305 0.24758 0.25882 0.26491 Eigenvalues --- 0.27426 0.27958 0.28649 0.28952 0.29044 Eigenvalues --- 0.29280 0.29442 0.29492 0.29530 0.29870 Eigenvalues --- 0.29981 0.30887 0.36386 0.38402 0.40021 Eigenvalues --- 0.42202 0.75052 0.76050 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D71 1 0.56840 0.56108 0.15625 -0.14038 -0.13386 D19 D37 D43 D2 D80 1 0.13342 0.13197 -0.13039 -0.12597 0.11967 RFO step: Lambda0=9.666156353D-06 Lambda=-8.60331124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01006807 RMS(Int)= 0.00004275 Iteration 2 RMS(Cart)= 0.00005090 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86361 -0.00008 0.00000 -0.00157 -0.00157 2.86204 R2 2.94381 0.00008 0.00000 0.00099 0.00100 2.94481 R3 2.06714 -0.00027 0.00000 -0.00071 -0.00071 2.06643 R4 2.07463 0.00008 0.00000 0.00013 0.00013 2.07476 R5 2.05516 -0.00005 0.00000 -0.00017 -0.00017 2.05499 R6 2.63120 -0.00139 0.00000 -0.00191 -0.00190 2.62930 R7 4.32466 0.00035 0.00000 0.00159 0.00159 4.32625 R8 2.85817 0.00046 0.00000 0.00400 0.00400 2.86217 R9 2.05480 0.00011 0.00000 0.00021 0.00021 2.05501 R10 2.62851 -0.00048 0.00000 0.00066 0.00065 2.62916 R11 4.35382 0.00023 0.00000 -0.02331 -0.02332 4.33050 R12 2.06656 -0.00004 0.00000 -0.00019 -0.00019 2.06637 R13 2.07475 0.00004 0.00000 0.00005 0.00005 2.07480 R14 2.05550 0.00003 0.00000 -0.00004 -0.00004 2.05546 R15 2.65589 -0.00065 0.00000 -0.00372 -0.00372 2.65217 R16 2.05504 0.00000 0.00000 0.00040 0.00040 2.05544 R17 2.64519 -0.00002 0.00000 0.00078 0.00078 2.64597 R18 2.64806 -0.00011 0.00000 -0.00199 -0.00199 2.64607 R19 2.64054 -0.00038 0.00000 0.00131 0.00130 2.64184 R20 2.04140 -0.00015 0.00000 -0.00030 -0.00030 2.04110 R21 2.79426 0.00011 0.00000 0.00148 0.00148 2.79574 R22 2.04046 0.00024 0.00000 0.00073 0.00073 2.04119 R23 2.79548 0.00018 0.00000 0.00008 0.00008 2.79556 R24 2.27156 0.00011 0.00000 0.00016 0.00016 2.27172 R25 2.27130 0.00026 0.00000 0.00045 0.00045 2.27176 A1 1.97566 -0.00064 0.00000 -0.00623 -0.00624 1.96942 A2 1.93155 0.00035 0.00000 0.00300 0.00298 1.93453 A3 1.85434 0.00019 0.00000 0.00302 0.00303 1.85738 A4 1.95078 0.00006 0.00000 -0.00172 -0.00173 1.94906 A5 1.90314 0.00027 0.00000 0.00301 0.00303 1.90617 A6 1.84051 -0.00018 0.00000 -0.00036 -0.00037 1.84014 A7 2.01970 0.00009 0.00000 0.00687 0.00687 2.02658 A8 2.08281 0.00002 0.00000 0.00068 0.00068 2.08349 A9 1.73244 0.00045 0.00000 -0.00183 -0.00184 1.73061 A10 2.09540 -0.00012 0.00000 -0.00742 -0.00742 2.08798 A11 1.71306 -0.00002 0.00000 0.00243 0.00244 1.71550 A12 1.65529 -0.00040 0.00000 -0.00113 -0.00114 1.65416 A13 2.03101 -0.00004 0.00000 -0.00437 -0.00437 2.02664 A14 2.08687 -0.00028 0.00000 -0.00361 -0.00362 2.08325 A15 1.72429 0.00007 0.00000 0.00538 0.00538 1.72967 A16 2.08295 0.00031 0.00000 0.00491 0.00490 2.08784 A17 1.71653 0.00000 0.00000 0.00041 0.00043 1.71696 A18 1.65284 -0.00004 0.00000 0.00152 0.00152 1.65436 A19 1.96451 0.00039 0.00000 0.00502 0.00501 1.96952 A20 1.94956 -0.00003 0.00000 -0.00033 -0.00035 1.94921 A21 1.90796 -0.00021 0.00000 -0.00169 -0.00167 1.90629 A22 1.93599 -0.00019 0.00000 -0.00240 -0.00240 1.93359 A23 1.85939 -0.00008 0.00000 -0.00114 -0.00115 1.85824 A24 1.83970 0.00009 0.00000 0.00017 0.00016 1.83986 A25 2.09583 0.00012 0.00000 0.00195 0.00195 2.09778 A26 2.07469 -0.00048 0.00000 -0.00524 -0.00525 2.06945 A27 2.08604 0.00034 0.00000 0.00219 0.00219 2.08824 A28 2.06289 0.00097 0.00000 0.00654 0.00655 2.06944 A29 2.10368 -0.00073 0.00000 -0.00565 -0.00565 2.09803 A30 2.08883 -0.00024 0.00000 -0.00087 -0.00087 2.08796 A31 1.89882 -0.00015 0.00000 0.00044 0.00042 1.89924 A32 1.86508 -0.00009 0.00000 0.00121 0.00117 1.86624 A33 1.58170 -0.00011 0.00000 0.00675 0.00677 1.58848 A34 1.73772 0.00019 0.00000 -0.00422 -0.00421 1.73351 A35 2.20701 0.00006 0.00000 -0.00105 -0.00106 2.20595 A36 1.87302 -0.00009 0.00000 -0.00059 -0.00059 1.87243 A37 2.08222 0.00006 0.00000 -0.00080 -0.00080 2.08141 A38 1.86750 0.00004 0.00000 -0.00011 -0.00015 1.86734 A39 1.59147 0.00005 0.00000 -0.00286 -0.00285 1.58862 A40 1.72725 -0.00011 0.00000 0.00542 0.00545 1.73270 A41 2.20446 -0.00009 0.00000 0.00128 0.00129 2.20575 A42 1.87283 0.00008 0.00000 -0.00018 -0.00019 1.87264 A43 2.08321 0.00001 0.00000 -0.00210 -0.00210 2.08111 A44 1.88510 0.00001 0.00000 0.00084 0.00082 1.88592 A45 2.12167 -0.00010 0.00000 -0.00123 -0.00122 2.12045 A46 2.27620 0.00008 0.00000 0.00043 0.00043 2.27664 A47 1.88497 0.00018 0.00000 0.00103 0.00101 1.88598 A48 2.12027 -0.00012 0.00000 0.00001 0.00001 2.12029 A49 2.27779 -0.00006 0.00000 -0.00109 -0.00108 2.27671 D1 -2.98586 -0.00011 0.00000 -0.00162 -0.00161 -2.98747 D2 0.58694 -0.00007 0.00000 -0.00010 -0.00009 0.58684 D3 -1.17475 0.00013 0.00000 0.00215 0.00217 -1.17258 D4 -0.78032 -0.00025 0.00000 -0.00639 -0.00640 -0.78672 D5 2.79247 -0.00020 0.00000 -0.00487 -0.00488 2.78759 D6 1.03078 -0.00001 0.00000 -0.00262 -0.00262 1.02817 D7 1.20916 -0.00019 0.00000 -0.00372 -0.00371 1.20545 D8 -1.50123 -0.00015 0.00000 -0.00220 -0.00220 -1.50343 D9 3.02027 0.00005 0.00000 0.00005 0.00007 3.02033 D10 -0.00062 -0.00007 0.00000 0.00097 0.00097 0.00035 D11 2.19080 -0.00003 0.00000 0.00144 0.00143 2.19223 D12 -2.06319 -0.00007 0.00000 0.00040 0.00039 -2.06280 D13 -2.19590 -0.00008 0.00000 0.00332 0.00332 -2.19258 D14 -0.00448 -0.00004 0.00000 0.00378 0.00378 -0.00071 D15 2.02471 -0.00008 0.00000 0.00275 0.00274 2.02746 D16 2.05935 -0.00005 0.00000 0.00291 0.00291 2.06226 D17 -2.03242 -0.00001 0.00000 0.00338 0.00337 -2.02904 D18 -0.00322 -0.00006 0.00000 0.00234 0.00234 -0.00088 D19 -0.61934 -0.00018 0.00000 -0.00075 -0.00075 -0.62009 D20 2.77410 -0.00015 0.00000 -0.00078 -0.00078 2.77332 D21 2.97235 -0.00019 0.00000 -0.00283 -0.00282 2.96953 D22 0.08261 -0.00016 0.00000 -0.00286 -0.00285 0.07976 D23 1.18649 0.00011 0.00000 -0.00341 -0.00343 1.18307 D24 -1.70325 0.00014 0.00000 -0.00344 -0.00345 -1.70670 D25 1.07536 0.00017 0.00000 0.01624 0.01623 1.09160 D26 -2.96111 0.00011 0.00000 0.01643 0.01643 -2.94469 D27 -0.86705 0.00012 0.00000 0.01436 0.01435 -0.85270 D28 3.13269 0.00037 0.00000 0.02359 0.02358 -3.12692 D29 -0.90379 0.00031 0.00000 0.02377 0.02377 -0.88002 D30 1.19027 0.00032 0.00000 0.02170 0.02170 1.21198 D31 -1.03294 0.00016 0.00000 0.01617 0.01616 -1.01678 D32 1.21377 0.00009 0.00000 0.01636 0.01635 1.23012 D33 -2.97535 0.00010 0.00000 0.01428 0.01428 -2.96107 D34 2.98561 0.00003 0.00000 0.00201 0.00198 2.98758 D35 0.78684 -0.00008 0.00000 0.00048 0.00046 0.78730 D36 -1.20664 -0.00005 0.00000 0.00210 0.00208 -1.20456 D37 -0.58324 0.00008 0.00000 -0.00428 -0.00429 -0.58753 D38 -2.78200 -0.00003 0.00000 -0.00582 -0.00581 -2.78781 D39 1.50770 0.00000 0.00000 -0.00419 -0.00418 1.50352 D40 1.17171 0.00000 0.00000 -0.00018 -0.00021 1.17150 D41 -1.02705 -0.00011 0.00000 -0.00172 -0.00173 -1.02879 D42 -3.02053 -0.00009 0.00000 -0.00009 -0.00010 -3.02064 D43 -2.77248 -0.00013 0.00000 -0.00002 -0.00003 -2.77251 D44 0.61605 -0.00007 0.00000 0.00468 0.00466 0.62072 D45 -0.07085 -0.00017 0.00000 -0.00885 -0.00887 -0.07972 D46 -2.96550 -0.00011 0.00000 -0.00415 -0.00418 -2.96968 D47 1.71498 -0.00013 0.00000 -0.00646 -0.00644 1.70854 D48 -1.17967 -0.00006 0.00000 -0.00176 -0.00175 -1.18142 D49 -1.11052 0.00010 0.00000 0.01666 0.01666 -1.09386 D50 2.92778 0.00011 0.00000 0.01480 0.01478 2.94257 D51 0.83548 0.00005 0.00000 0.01473 0.01472 0.85020 D52 3.10470 0.00013 0.00000 0.01975 0.01975 3.12445 D53 0.85981 0.00013 0.00000 0.01789 0.01788 0.87768 D54 -1.23249 0.00007 0.00000 0.01782 0.01781 -1.21468 D55 0.99982 -0.00018 0.00000 0.01430 0.01431 1.01413 D56 -1.24506 -0.00017 0.00000 0.01244 0.01243 -1.23263 D57 2.94582 -0.00023 0.00000 0.01237 0.01237 2.95819 D58 0.00446 -0.00009 0.00000 -0.00479 -0.00480 -0.00034 D59 2.89640 -0.00020 0.00000 -0.00548 -0.00549 2.89091 D60 -2.89161 0.00000 0.00000 -0.00009 -0.00010 -2.89171 D61 0.00034 -0.00010 0.00000 -0.00079 -0.00079 -0.00045 D62 0.13295 -0.00017 0.00000 -0.01104 -0.01105 0.12190 D63 -3.02885 -0.00009 0.00000 -0.00944 -0.00946 -3.03830 D64 -0.13017 0.00017 0.00000 0.00888 0.00889 -0.12128 D65 3.02796 0.00016 0.00000 0.01186 0.01187 3.03983 D66 0.01536 0.00023 0.00000 -0.01396 -0.01398 0.00138 D67 -1.80961 0.00017 0.00000 -0.01068 -0.01068 -1.82030 D68 1.85531 0.00015 0.00000 -0.00799 -0.00800 1.84731 D69 1.82651 0.00003 0.00000 -0.00444 -0.00446 1.82205 D70 0.00154 -0.00003 0.00000 -0.00116 -0.00117 0.00037 D71 -2.61672 -0.00005 0.00000 0.00153 0.00152 -2.61521 D72 -1.83542 0.00009 0.00000 -0.00948 -0.00950 -1.84492 D73 2.62279 0.00004 0.00000 -0.00621 -0.00620 2.61659 D74 0.00453 0.00002 0.00000 -0.00351 -0.00352 0.00101 D75 -1.86349 -0.00005 0.00000 -0.00255 -0.00252 -1.86601 D76 1.25955 -0.00004 0.00000 -0.00587 -0.00584 1.25371 D77 0.07625 -0.00010 0.00000 -0.00309 -0.00310 0.07315 D78 -3.08389 -0.00010 0.00000 -0.00641 -0.00642 -3.09031 D79 2.74144 -0.00004 0.00000 -0.00780 -0.00780 2.73364 D80 -0.41870 -0.00003 0.00000 -0.01112 -0.01113 -0.42982 D81 1.85426 0.00011 0.00000 0.01103 0.01100 1.86526 D82 -1.26472 0.00002 0.00000 0.00926 0.00924 -1.25549 D83 -0.08391 0.00008 0.00000 0.00906 0.00906 -0.07484 D84 3.08030 0.00000 0.00000 0.00729 0.00730 3.08760 D85 -2.74515 0.00010 0.00000 0.01038 0.01038 -2.73477 D86 0.41906 0.00001 0.00000 0.00862 0.00862 0.42768 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.044296 0.001800 NO RMS Displacement 0.010067 0.001200 NO Predicted change in Energy=-3.854073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327587 1.198793 1.246576 2 6 0 0.133604 0.841704 1.069959 3 6 0 -0.307989 3.540029 1.061846 4 6 0 -1.579236 2.736662 1.242227 5 1 0 -1.945776 0.686324 0.504296 6 1 0 -1.633024 0.785402 2.216749 7 1 0 -2.327297 3.021504 0.497273 8 1 0 -2.002233 3.036472 2.210035 9 1 0 -0.435302 4.608086 0.901770 10 1 0 0.353579 -0.212047 0.915783 11 6 0 0.882941 3.062354 1.599623 12 1 0 1.709491 3.743453 1.789410 13 6 0 1.109733 1.677337 1.603609 14 1 0 2.110346 1.296801 1.796060 15 8 0 -1.693547 1.914079 -1.986788 16 6 0 0.198983 2.938065 -1.090376 17 6 0 0.426001 1.558634 -1.084492 18 1 0 0.951059 3.711037 -1.149749 19 1 0 1.386359 1.067150 -1.138163 20 6 0 -0.750284 0.916676 -1.711158 21 8 0 -0.967067 -0.239024 -1.961183 22 6 0 -1.120877 3.163600 -1.719544 23 8 0 -1.697837 4.186515 -1.976356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514525 0.000000 3 C 2.560291 2.734232 0.000000 4 C 1.558328 2.560148 1.514597 0.000000 5 H 1.093508 2.160541 3.337190 2.209700 0.000000 6 H 1.097916 2.106958 3.267643 2.181743 1.743595 7 H 2.209785 3.336994 2.159911 1.093475 2.366151 8 H 2.181849 3.267810 2.107693 1.097937 2.904466 9 H 3.540953 3.812817 1.087465 2.219623 4.221343 10 H 2.219507 1.087451 3.812752 3.540794 2.502684 11 C 2.912720 2.402776 1.391291 2.509207 3.853167 12 H 3.999226 3.379523 2.154289 3.482637 4.935436 13 C 2.509384 1.391364 2.402721 2.912614 3.395104 14 H 3.482947 2.154494 3.379273 3.999118 4.300402 15 O 3.331697 3.719163 3.722587 3.334104 2.788639 16 C 3.288894 3.010988 2.291602 2.940010 3.494754 17 C 2.939122 2.289354 3.011882 3.289733 2.985046 18 H 4.152826 3.718656 2.550607 3.615708 4.502933 19 H 3.615220 2.548730 3.718331 4.153104 3.734411 20 C 3.026724 2.919159 3.842806 3.566790 2.527944 21 O 3.533696 3.401069 4.884090 4.414894 2.809400 22 C 3.563855 3.840084 2.922090 3.027285 3.429696 23 O 4.410313 4.880775 3.402983 3.532056 4.297260 6 7 8 9 10 6 H 0.000000 7 H 2.904955 0.000000 8 H 2.281157 1.743401 0.000000 9 H 4.216233 2.502100 2.576199 0.000000 10 H 2.575656 4.221149 4.216374 4.884282 0.000000 11 C 3.448976 3.394476 2.949153 2.148034 3.386674 12 H 4.483870 4.299591 3.801795 2.477022 4.271733 13 C 2.948593 3.852784 3.449541 3.386592 2.148172 14 H 3.801489 4.934989 4.484544 4.271380 2.477446 15 O 4.352850 2.792595 4.355270 4.145434 4.139572 16 C 4.350549 2.984908 3.968343 2.675805 3.737884 17 C 3.966820 3.496086 4.351349 3.739818 2.672388 18 H 5.154622 3.733061 4.523839 2.633519 4.473699 19 H 4.522332 4.503930 5.154728 4.474149 2.630907 20 C 4.028016 3.434303 4.629975 4.533554 3.064857 21 O 4.352937 4.304099 5.403657 5.654534 3.165718 22 C 4.627366 2.527828 4.029211 3.070479 4.529233 23 O 5.399435 2.805764 4.352141 3.171013 5.649790 11 12 13 14 15 11 C 0.000000 12 H 1.087704 0.000000 13 C 1.403469 2.159414 0.000000 14 H 2.159233 2.479281 1.087690 0.000000 15 O 4.562803 5.402495 4.561292 5.400054 0.000000 16 C 2.778370 3.350142 3.110701 3.831262 2.331045 17 C 3.110376 3.831461 2.776233 3.347112 2.330872 18 H 2.825681 3.035610 3.426674 3.981240 3.305092 19 H 3.424871 3.979661 2.822440 3.030935 3.305038 20 C 4.269968 5.127879 3.876333 4.541837 1.400189 21 O 5.196245 6.090241 4.548987 5.093732 2.272506 22 C 3.878453 4.545324 4.269420 5.126910 1.400240 23 O 4.551019 5.097763 5.195631 6.089649 2.272464 16 17 18 19 20 16 C 0.000000 17 C 1.397999 0.000000 18 H 1.080106 2.216479 0.000000 19 H 2.216409 1.080150 2.679507 0.000000 20 C 2.317863 1.479347 3.319367 2.217253 0.000000 21 O 3.494549 2.437376 4.465491 2.814617 1.202144 22 C 1.479441 2.317765 2.217492 3.319539 2.277295 23 O 2.437522 3.494548 2.815316 4.466013 3.414679 21 22 23 21 O 0.000000 22 C 3.414659 0.000000 23 O 4.485494 1.202161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032063 -0.777529 1.445304 2 6 0 1.408022 -1.367989 0.102249 3 6 0 1.413371 1.366236 0.098467 4 6 0 1.035376 0.780794 1.443228 5 1 0 0.076082 -1.178874 1.792843 6 1 0 1.779347 -1.139510 2.163604 7 1 0 0.080957 1.187269 1.788986 8 1 0 1.783547 1.141642 2.161207 9 1 0 1.289399 2.441403 -0.007489 10 1 0 1.279419 -2.442865 -0.000961 11 6 0 2.334593 0.697986 -0.701836 12 1 0 2.873741 1.233955 -1.479754 13 6 0 2.331733 -0.705479 -0.700081 14 1 0 2.868414 -1.245318 -1.477009 15 8 0 -2.036316 0.001632 0.406956 16 6 0 -0.413048 0.698579 -1.113912 17 6 0 -0.413697 -0.699419 -1.112452 18 1 0 -0.125676 1.338415 -1.935286 19 1 0 -0.126563 -1.341091 -1.932535 20 6 0 -1.486972 -1.137741 -0.193528 21 8 0 -1.878901 -2.241372 0.077656 22 6 0 -1.485124 1.139553 -0.194705 23 8 0 -1.874353 2.244119 0.076637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959329 0.8577864 0.6606840 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1982786063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004895 0.000292 -0.003200 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679310186 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062177 0.000061310 0.000137385 2 6 0.000065255 -0.000113737 -0.000211489 3 6 -0.000045250 0.000071181 -0.000023598 4 6 0.000042070 0.000038232 -0.000017211 5 1 0.000028816 -0.000039855 0.000024167 6 1 -0.000039265 -0.000006228 0.000000248 7 1 -0.000040801 0.000004938 0.000008724 8 1 0.000035342 0.000013335 0.000005121 9 1 -0.000033770 -0.000001414 0.000001835 10 1 -0.000021308 -0.000025200 0.000055171 11 6 0.000002268 -0.000066789 0.000053384 12 1 -0.000005367 0.000008423 -0.000046532 13 6 -0.000065357 0.000100668 0.000138643 14 1 -0.000017583 -0.000056561 -0.000024434 15 8 -0.000002160 -0.000016109 0.000050228 16 6 -0.000038222 -0.000115882 -0.000021618 17 6 0.000089229 0.000090777 -0.000017428 18 1 0.000002775 0.000007675 0.000025176 19 1 -0.000017920 0.000017363 -0.000028571 20 6 -0.000020230 0.000039581 -0.000139855 21 8 -0.000013948 0.000004469 0.000038816 22 6 0.000007227 0.000001817 0.000010787 23 8 0.000026024 -0.000017995 -0.000018950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211489 RMS 0.000056670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091237 RMS 0.000024206 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02394 0.00124 0.00232 0.00321 0.00952 Eigenvalues --- 0.01282 0.01553 0.01771 0.01957 0.02433 Eigenvalues --- 0.02498 0.02828 0.03023 0.03258 0.03589 Eigenvalues --- 0.03764 0.04014 0.04126 0.04255 0.04421 Eigenvalues --- 0.04663 0.04710 0.04884 0.05638 0.06357 Eigenvalues --- 0.06662 0.07021 0.07214 0.07631 0.08255 Eigenvalues --- 0.09545 0.10328 0.10737 0.11118 0.12273 Eigenvalues --- 0.13850 0.16314 0.17460 0.19486 0.20044 Eigenvalues --- 0.21960 0.24316 0.24761 0.25884 0.26510 Eigenvalues --- 0.27427 0.27966 0.28652 0.28953 0.29048 Eigenvalues --- 0.29281 0.29443 0.29494 0.29532 0.29870 Eigenvalues --- 0.29986 0.30952 0.36465 0.38429 0.40019 Eigenvalues --- 0.42269 0.75053 0.76052 Eigenvectors required to have negative eigenvalues: R7 R11 D73 D44 D19 1 0.56794 0.55410 0.16228 -0.13648 0.13643 D71 D37 D43 D2 D86 1 -0.13123 0.13079 -0.12766 -0.12706 -0.12641 RFO step: Lambda0=3.568671324D-08 Lambda=-1.31069177D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246923 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00000 -0.00005 -0.00005 2.86199 R2 2.94481 0.00004 0.00000 -0.00001 -0.00001 2.94480 R3 2.06643 -0.00001 0.00000 0.00009 0.00009 2.06652 R4 2.07476 0.00001 0.00000 0.00004 0.00004 2.07480 R5 2.05499 0.00001 0.00000 0.00005 0.00005 2.05504 R6 2.62930 -0.00001 0.00000 0.00015 0.00015 2.62945 R7 4.32625 0.00009 0.00000 0.00300 0.00300 4.32925 R8 2.86217 -0.00005 0.00000 -0.00020 -0.00020 2.86198 R9 2.05501 0.00000 0.00000 0.00001 0.00001 2.05502 R10 2.62916 0.00002 0.00000 0.00032 0.00032 2.62948 R11 4.33050 0.00004 0.00000 -0.00335 -0.00335 4.32715 R12 2.06637 0.00002 0.00000 0.00007 0.00007 2.06644 R13 2.07480 -0.00001 0.00000 -0.00001 -0.00001 2.07479 R14 2.05546 -0.00001 0.00000 -0.00002 -0.00002 2.05544 R15 2.65217 -0.00001 0.00000 0.00002 0.00002 2.65219 R16 2.05544 0.00000 0.00000 0.00003 0.00003 2.05546 R17 2.64597 -0.00004 0.00000 0.00009 0.00009 2.64606 R18 2.64607 -0.00002 0.00000 -0.00020 -0.00020 2.64587 R19 2.64184 -0.00005 0.00000 -0.00009 -0.00009 2.64174 R20 2.04110 0.00001 0.00000 0.00005 0.00005 2.04116 R21 2.79574 -0.00002 0.00000 -0.00001 -0.00001 2.79573 R22 2.04119 -0.00002 0.00000 -0.00008 -0.00008 2.04110 R23 2.79556 0.00004 0.00000 0.00006 0.00006 2.79562 R24 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R25 2.27176 -0.00002 0.00000 -0.00005 -0.00005 2.27171 A1 1.96942 0.00002 0.00000 0.00017 0.00017 1.96959 A2 1.93453 -0.00004 0.00000 -0.00079 -0.00079 1.93374 A3 1.85738 0.00001 0.00000 0.00045 0.00045 1.85782 A4 1.94906 0.00001 0.00000 0.00040 0.00040 1.94946 A5 1.90617 0.00000 0.00000 -0.00011 -0.00011 1.90606 A6 1.84014 -0.00001 0.00000 -0.00013 -0.00013 1.84001 A7 2.02658 0.00001 0.00000 -0.00030 -0.00030 2.02628 A8 2.08349 -0.00007 0.00000 -0.00035 -0.00035 2.08314 A9 1.73061 0.00004 0.00000 -0.00122 -0.00122 1.72939 A10 2.08798 0.00003 0.00000 0.00032 0.00032 2.08830 A11 1.71550 0.00003 0.00000 0.00131 0.00131 1.71681 A12 1.65416 -0.00001 0.00000 0.00066 0.00066 1.65481 A13 2.02664 0.00000 0.00000 -0.00035 -0.00035 2.02629 A14 2.08325 -0.00003 0.00000 -0.00018 -0.00018 2.08307 A15 1.72967 0.00004 0.00000 0.00098 0.00097 1.73064 A16 2.08784 0.00003 0.00000 0.00022 0.00022 2.08807 A17 1.71696 0.00000 0.00000 -0.00020 -0.00020 1.71676 A18 1.65436 -0.00003 0.00000 -0.00007 -0.00007 1.65429 A19 1.96952 -0.00001 0.00000 0.00000 0.00000 1.96952 A20 1.94921 -0.00001 0.00000 -0.00003 -0.00003 1.94918 A21 1.90629 0.00002 0.00000 0.00000 0.00000 1.90629 A22 1.93359 0.00002 0.00000 0.00046 0.00046 1.93405 A23 1.85824 -0.00002 0.00000 -0.00041 -0.00041 1.85783 A24 1.83986 0.00000 0.00000 -0.00005 -0.00005 1.83981 A25 2.09778 -0.00003 0.00000 -0.00065 -0.00065 2.09712 A26 2.06945 0.00002 0.00000 0.00011 0.00011 2.06955 A27 2.08824 0.00001 0.00000 0.00035 0.00035 2.08859 A28 2.06944 0.00002 0.00000 -0.00006 -0.00006 2.06937 A29 2.09803 -0.00008 0.00000 -0.00068 -0.00068 2.09734 A30 2.08796 0.00005 0.00000 0.00069 0.00069 2.08865 A31 1.89924 -0.00002 0.00000 -0.00002 -0.00003 1.89922 A32 1.86624 0.00004 0.00000 0.00070 0.00070 1.86694 A33 1.58848 -0.00002 0.00000 0.00061 0.00061 1.58909 A34 1.73351 -0.00001 0.00000 -0.00052 -0.00052 1.73299 A35 2.20595 0.00000 0.00000 -0.00037 -0.00037 2.20558 A36 1.87243 0.00000 0.00000 0.00010 0.00010 1.87253 A37 2.08141 -0.00001 0.00000 -0.00021 -0.00021 2.08121 A38 1.86734 -0.00002 0.00000 -0.00057 -0.00057 1.86677 A39 1.58862 0.00001 0.00000 -0.00082 -0.00082 1.58780 A40 1.73270 0.00002 0.00000 0.00173 0.00173 1.73443 A41 2.20575 0.00001 0.00000 -0.00008 -0.00008 2.20567 A42 1.87264 -0.00002 0.00000 -0.00012 -0.00012 1.87252 A43 2.08111 0.00000 0.00000 0.00016 0.00016 2.08127 A44 1.88592 0.00001 0.00000 0.00003 0.00003 1.88595 A45 2.12045 0.00000 0.00000 -0.00009 -0.00009 2.12036 A46 2.27664 -0.00001 0.00000 0.00004 0.00004 2.27668 A47 1.88598 0.00002 0.00000 -0.00007 -0.00007 1.88591 A48 2.12029 0.00000 0.00000 0.00018 0.00018 2.12047 A49 2.27671 -0.00002 0.00000 -0.00010 -0.00010 2.27661 D1 -2.98747 -0.00001 0.00000 0.00003 0.00003 -2.98744 D2 0.58684 0.00005 0.00000 0.00073 0.00073 0.58757 D3 -1.17258 0.00005 0.00000 0.00079 0.00079 -1.17179 D4 -0.78672 -0.00001 0.00000 0.00006 0.00006 -0.78666 D5 2.78759 0.00005 0.00000 0.00077 0.00077 2.78836 D6 1.02817 0.00005 0.00000 0.00082 0.00082 1.02899 D7 1.20545 -0.00003 0.00000 -0.00024 -0.00024 1.20521 D8 -1.50343 0.00002 0.00000 0.00047 0.00047 -1.50296 D9 3.02033 0.00002 0.00000 0.00053 0.00053 3.02086 D10 0.00035 -0.00002 0.00000 -0.00059 -0.00059 -0.00024 D11 2.19223 -0.00001 0.00000 0.00001 0.00001 2.19223 D12 -2.06280 0.00000 0.00000 -0.00007 -0.00007 -2.06287 D13 -2.19258 0.00000 0.00000 0.00002 0.00002 -2.19257 D14 -0.00071 0.00002 0.00000 0.00061 0.00061 -0.00010 D15 2.02746 0.00002 0.00000 0.00053 0.00053 2.02798 D16 2.06226 0.00001 0.00000 0.00001 0.00001 2.06227 D17 -2.02904 0.00002 0.00000 0.00060 0.00060 -2.02844 D18 -0.00088 0.00003 0.00000 0.00052 0.00052 -0.00036 D19 -0.62009 -0.00004 0.00000 -0.00037 -0.00037 -0.62046 D20 2.77332 -0.00003 0.00000 -0.00020 -0.00020 2.77312 D21 2.96953 0.00002 0.00000 0.00052 0.00052 2.97005 D22 0.07976 0.00003 0.00000 0.00069 0.00069 0.08045 D23 1.18307 -0.00002 0.00000 -0.00148 -0.00148 1.18159 D24 -1.70670 0.00000 0.00000 -0.00131 -0.00131 -1.70801 D25 1.09160 -0.00005 0.00000 0.00318 0.00318 1.09478 D26 -2.94469 -0.00004 0.00000 0.00261 0.00261 -2.94208 D27 -0.85270 -0.00003 0.00000 0.00280 0.00280 -0.84989 D28 -3.12692 -0.00002 0.00000 0.00291 0.00291 -3.12401 D29 -0.88002 0.00000 0.00000 0.00234 0.00234 -0.87768 D30 1.21198 0.00000 0.00000 0.00253 0.00253 1.21451 D31 -1.01678 0.00002 0.00000 0.00363 0.00363 -1.01315 D32 1.23012 0.00003 0.00000 0.00306 0.00306 1.23318 D33 -2.96107 0.00003 0.00000 0.00325 0.00325 -2.95782 D34 2.98758 0.00000 0.00000 0.00091 0.00091 2.98849 D35 0.78730 0.00000 0.00000 0.00058 0.00058 0.78788 D36 -1.20456 0.00001 0.00000 0.00064 0.00064 -1.20392 D37 -0.58753 -0.00001 0.00000 0.00024 0.00024 -0.58728 D38 -2.78781 -0.00001 0.00000 -0.00008 -0.00008 -2.78790 D39 1.50352 0.00000 0.00000 -0.00002 -0.00002 1.50349 D40 1.17150 -0.00002 0.00000 0.00071 0.00071 1.17221 D41 -1.02879 -0.00002 0.00000 0.00038 0.00038 -1.02841 D42 -3.02064 -0.00002 0.00000 0.00044 0.00044 -3.02020 D43 -2.77251 0.00001 0.00000 -0.00070 -0.00070 -2.77321 D44 0.62072 0.00002 0.00000 0.00012 0.00012 0.62083 D45 -0.07972 -0.00001 0.00000 -0.00153 -0.00153 -0.08126 D46 -2.96968 0.00000 0.00000 -0.00072 -0.00072 -2.97040 D47 1.70854 -0.00002 0.00000 -0.00176 -0.00176 1.70679 D48 -1.18142 0.00000 0.00000 -0.00094 -0.00094 -1.18236 D49 -1.09386 0.00002 0.00000 0.00331 0.00331 -1.09055 D50 2.94257 0.00002 0.00000 0.00328 0.00328 2.94584 D51 0.85020 0.00003 0.00000 0.00342 0.00342 0.85363 D52 3.12445 0.00001 0.00000 0.00348 0.00348 3.12792 D53 0.87768 0.00001 0.00000 0.00344 0.00344 0.88113 D54 -1.21468 0.00002 0.00000 0.00359 0.00359 -1.21109 D55 1.01413 -0.00001 0.00000 0.00330 0.00330 1.01743 D56 -1.23263 -0.00001 0.00000 0.00327 0.00327 -1.22936 D57 2.95819 0.00000 0.00000 0.00341 0.00341 2.96161 D58 -0.00034 0.00002 0.00000 0.00000 0.00000 -0.00034 D59 2.89091 -0.00001 0.00000 -0.00036 -0.00036 2.89055 D60 -2.89171 0.00004 0.00000 0.00096 0.00096 -2.89075 D61 -0.00045 0.00001 0.00000 0.00060 0.00060 0.00014 D62 0.12190 0.00002 0.00000 0.00002 0.00002 0.12192 D63 -3.03830 -0.00001 0.00000 -0.00055 -0.00055 -3.03886 D64 -0.12128 -0.00002 0.00000 -0.00115 -0.00115 -0.12243 D65 3.03983 -0.00003 0.00000 -0.00123 -0.00123 3.03860 D66 0.00138 0.00000 0.00000 -0.00376 -0.00376 -0.00238 D67 -1.82030 0.00000 0.00000 -0.00214 -0.00214 -1.82244 D68 1.84731 0.00001 0.00000 -0.00210 -0.00210 1.84521 D69 1.82205 -0.00001 0.00000 -0.00254 -0.00254 1.81951 D70 0.00037 -0.00001 0.00000 -0.00092 -0.00092 -0.00056 D71 -2.61521 0.00001 0.00000 -0.00088 -0.00088 -2.61609 D72 -1.84492 -0.00001 0.00000 -0.00350 -0.00350 -1.84842 D73 2.61659 -0.00002 0.00000 -0.00189 -0.00189 2.61470 D74 0.00101 0.00000 0.00000 -0.00184 -0.00184 -0.00083 D75 -1.86601 -0.00002 0.00000 0.00131 0.00132 -1.86470 D76 1.25371 -0.00002 0.00000 0.00141 0.00141 1.25512 D77 0.07315 0.00002 0.00000 0.00190 0.00190 0.07505 D78 -3.09031 0.00002 0.00000 0.00200 0.00200 -3.08832 D79 2.73364 0.00001 0.00000 0.00095 0.00095 2.73459 D80 -0.42982 0.00002 0.00000 0.00105 0.00105 -0.42878 D81 1.86526 -0.00003 0.00000 0.00122 0.00122 1.86647 D82 -1.25549 0.00001 0.00000 0.00187 0.00187 -1.25362 D83 -0.07484 -0.00001 0.00000 0.00118 0.00119 -0.07366 D84 3.08760 0.00002 0.00000 0.00183 0.00183 3.08943 D85 -2.73477 0.00000 0.00000 0.00130 0.00130 -2.73346 D86 0.42768 0.00003 0.00000 0.00195 0.00195 0.42963 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010873 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-6.374556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326204 1.197099 1.247871 2 6 0 0.135267 0.841127 1.071528 3 6 0 -0.309217 3.539150 1.060361 4 6 0 -1.579555 2.734673 1.241321 5 1 0 -1.943369 0.682530 0.506123 6 1 0 -1.631615 0.784792 2.218534 7 1 0 -2.328100 3.017577 0.496058 8 1 0 -2.002779 3.035414 2.208735 9 1 0 -0.437989 4.606944 0.899674 10 1 0 0.355894 -0.212735 0.918865 11 6 0 0.882112 3.063132 1.599164 12 1 0 1.707791 3.745635 1.787622 13 6 0 1.110388 1.678355 1.604727 14 1 0 2.111159 1.298404 1.797582 15 8 0 -1.694251 1.918165 -1.987314 16 6 0 0.199846 2.937804 -1.089651 17 6 0 0.424613 1.558049 -1.085025 18 1 0 0.953502 3.709349 -1.148047 19 1 0 1.384138 1.065145 -1.139659 20 6 0 -0.753153 0.918670 -1.711622 21 8 0 -0.972821 -0.236614 -1.961044 22 6 0 -1.118818 3.166332 -1.720227 23 8 0 -1.692797 4.190608 -1.978170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514499 0.000000 3 C 2.560200 2.734413 0.000000 4 C 1.558321 2.560265 1.514493 0.000000 5 H 1.093556 2.159991 3.337351 2.210016 0.000000 6 H 1.097934 2.107289 3.267504 2.181671 1.743559 7 H 2.209787 3.337106 2.160177 1.093514 2.366551 8 H 2.181838 3.267931 2.107289 1.097932 2.904906 9 H 3.540792 3.813074 1.087468 2.219300 4.221620 10 H 2.219308 1.087478 3.813008 3.540785 2.501693 11 C 2.912412 2.402807 1.391462 2.509132 3.852966 12 H 3.998936 3.379614 2.154035 3.482403 4.935162 13 C 2.509169 1.391443 2.402950 2.912673 3.394706 14 H 3.482515 2.154161 3.379742 3.999208 4.299578 15 O 3.334938 3.723393 3.719440 3.332255 2.793937 16 C 3.289816 3.011796 2.289828 2.939551 3.496588 17 C 2.939055 2.290943 3.010971 3.288316 2.984230 18 H 4.153177 3.717892 2.549606 3.616000 4.504418 19 H 3.614369 2.549355 3.718634 4.152092 3.731930 20 C 3.027293 2.922537 3.840297 3.563801 2.527997 21 O 3.532357 3.403803 4.881152 4.410421 2.806012 22 C 3.567981 3.843592 2.919951 3.028098 3.435956 23 O 4.416200 4.884823 3.401670 3.535208 4.305939 6 7 8 9 10 6 H 0.000000 7 H 2.904711 0.000000 8 H 2.281043 1.743392 0.000000 9 H 4.215801 2.502302 2.575251 0.000000 10 H 2.575731 4.221079 4.216346 4.884662 0.000000 11 C 3.448663 3.394758 2.948719 2.148327 3.386889 12 H 4.483738 4.299608 3.801326 2.476828 4.272126 13 C 2.948523 3.853033 3.449383 3.386917 2.148462 14 H 3.801231 4.935235 4.484500 4.272099 2.477225 15 O 4.356330 2.788836 4.353190 4.140341 4.146047 16 C 4.351298 2.985188 3.967422 2.674000 3.739570 17 C 3.967304 3.493920 4.350138 3.738833 2.675065 18 H 5.154583 3.735043 4.523470 2.633455 4.473478 19 H 4.522258 4.502030 5.154116 4.474747 2.632068 20 C 4.029360 3.429245 4.627242 4.530072 3.070752 21 O 4.352717 4.296962 5.399448 5.650646 3.171739 22 C 4.631255 2.529113 4.029302 3.066393 4.534057 23 O 5.405150 2.810946 4.354393 3.166996 5.655031 11 12 13 14 15 11 C 0.000000 12 H 1.087692 0.000000 13 C 1.403477 2.159627 0.000000 14 H 2.159674 2.480271 1.087704 0.000000 15 O 4.561953 5.400341 4.563581 5.402841 0.000000 16 C 2.776854 3.347415 3.110462 3.831040 2.330894 17 C 3.111181 3.831995 2.778404 3.349818 2.330964 18 H 2.823094 3.031241 3.424517 3.978638 3.305043 19 H 3.427117 3.982305 2.825354 3.034857 3.304942 20 C 4.270141 5.127639 3.879185 4.545657 1.400237 21 O 5.196554 6.090688 4.552097 5.098479 2.272492 22 C 3.877205 4.542061 4.270685 5.128049 1.400136 23 O 4.549580 5.093446 5.196770 6.090257 2.272462 16 17 18 19 20 16 C 0.000000 17 C 1.397950 0.000000 18 H 1.080134 2.216256 0.000000 19 H 2.216281 1.080106 2.679055 0.000000 20 C 2.317748 1.479378 3.319364 2.217343 0.000000 21 O 3.494482 2.437426 4.465681 2.815050 1.202142 22 C 1.479434 2.317808 2.217379 3.319161 2.277228 23 O 2.437434 3.494496 2.814892 4.465328 3.414609 21 22 23 21 O 0.000000 22 C 3.414578 0.000000 23 O 4.485415 1.202135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036071 -0.781683 1.442491 2 6 0 1.413837 -1.366203 0.097375 3 6 0 1.407990 1.368198 0.102972 4 6 0 1.032551 0.776631 1.445649 5 1 0 0.081955 -1.188804 1.788582 6 1 0 1.784946 -1.142690 2.159652 7 1 0 0.076508 1.177736 1.793312 8 1 0 1.779475 1.138341 2.164484 9 1 0 1.280009 2.443309 0.001267 10 1 0 1.289707 -2.441333 -0.008909 11 6 0 2.332072 0.706279 -0.699586 12 1 0 2.868219 1.247452 -1.475957 13 6 0 2.334974 -0.697192 -0.702654 14 1 0 2.873445 -1.232808 -1.481283 15 8 0 -2.036614 -0.001623 0.407153 16 6 0 -0.413945 0.699475 -1.112213 17 6 0 -0.412932 -0.698474 -1.113191 18 1 0 -0.126972 1.340779 -1.932619 19 1 0 -0.125514 -1.338275 -1.934577 20 6 0 -1.485249 -1.139513 -0.194398 21 8 0 -1.874742 -2.244088 0.076445 22 6 0 -1.487696 1.137714 -0.193665 23 8 0 -1.879619 2.241324 0.077571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960337 0.8575395 0.6605042 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1614121872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001093 -0.000046 -0.001081 Ang= -0.18 deg. 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) = -612.679310564 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007372 -0.000028053 0.000061256 2 6 -0.000004300 0.000012705 -0.000075484 3 6 0.000008580 0.000026472 -0.000047162 4 6 -0.000002457 -0.000012739 0.000013243 5 1 -0.000005717 0.000017940 0.000044243 6 1 -0.000006230 -0.000014409 -0.000001079 7 1 -0.000010477 0.000008298 0.000006964 8 1 0.000010042 -0.000006435 0.000005637 9 1 0.000015169 0.000001084 -0.000004057 10 1 0.000019441 0.000012294 0.000017457 11 6 -0.000021378 -0.000021468 -0.000005060 12 1 0.000021751 -0.000023160 0.000013660 13 6 -0.000083733 -0.000017978 -0.000020980 14 1 0.000003950 0.000031629 -0.000000536 15 8 -0.000006206 -0.000012283 0.000006967 16 6 0.000041504 -0.000008709 -0.000019179 17 6 0.000072110 0.000035593 0.000004216 18 1 -0.000013728 0.000002037 -0.000007197 19 1 0.000005643 -0.000008994 -0.000002191 20 6 -0.000009447 0.000016543 -0.000005065 21 8 -0.000001408 -0.000001072 -0.000003802 22 6 -0.000023451 -0.000010641 0.000026924 23 8 -0.000002284 0.000001347 -0.000008776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083733 RMS 0.000024052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069033 RMS 0.000016984 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02389 0.00142 0.00217 0.00347 0.00954 Eigenvalues --- 0.01276 0.01532 0.01766 0.01965 0.02447 Eigenvalues --- 0.02502 0.02828 0.03020 0.03254 0.03578 Eigenvalues --- 0.03769 0.04024 0.04120 0.04269 0.04402 Eigenvalues --- 0.04673 0.04718 0.04900 0.05629 0.06351 Eigenvalues --- 0.06663 0.07022 0.07222 0.07655 0.08291 Eigenvalues --- 0.09535 0.10330 0.10728 0.11148 0.12270 Eigenvalues --- 0.13876 0.16324 0.17495 0.19485 0.20046 Eigenvalues --- 0.21963 0.24324 0.24762 0.25887 0.26521 Eigenvalues --- 0.27425 0.27971 0.28653 0.28955 0.29049 Eigenvalues --- 0.29282 0.29445 0.29495 0.29532 0.29870 Eigenvalues --- 0.29988 0.30974 0.36524 0.38428 0.40029 Eigenvalues --- 0.42323 0.75053 0.76053 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D19 D44 1 0.56054 0.55868 0.16181 0.13750 -0.13722 D71 D37 D2 D43 D86 1 -0.13219 0.12967 -0.12916 -0.12759 -0.12686 RFO step: Lambda0=3.338004309D-09 Lambda=-3.91012564D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078999 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86199 0.00002 0.00000 -0.00006 -0.00006 2.86193 R2 2.94480 0.00001 0.00000 0.00011 0.00011 2.94491 R3 2.06652 -0.00003 0.00000 -0.00004 -0.00004 2.06648 R4 2.07480 0.00001 0.00000 0.00000 0.00000 2.07479 R5 2.05504 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R6 2.62945 -0.00006 0.00000 -0.00015 -0.00015 2.62930 R7 4.32925 0.00002 0.00000 -0.00006 -0.00006 4.32920 R8 2.86198 0.00003 0.00000 0.00014 0.00014 2.86212 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05501 R10 2.62948 -0.00002 0.00000 -0.00008 -0.00008 2.62940 R11 4.32715 0.00001 0.00000 0.00003 0.00003 4.32718 R12 2.06644 0.00001 0.00000 0.00002 0.00002 2.06646 R13 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 R14 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R15 2.65219 -0.00005 0.00000 -0.00015 -0.00015 2.65204 R16 2.05546 -0.00001 0.00000 -0.00001 -0.00001 2.05545 R17 2.64606 -0.00001 0.00000 -0.00004 -0.00004 2.64602 R18 2.64587 0.00000 0.00000 -0.00002 -0.00002 2.64585 R19 2.64174 -0.00001 0.00000 -0.00007 -0.00007 2.64167 R20 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R21 2.79573 0.00001 0.00000 0.00007 0.00007 2.79580 R22 2.04110 0.00001 0.00000 0.00002 0.00002 2.04112 R23 2.79562 0.00001 0.00000 -0.00003 -0.00003 2.79559 R24 2.27172 0.00000 0.00000 0.00001 0.00001 2.27173 R25 2.27171 0.00000 0.00000 0.00001 0.00001 2.27171 A1 1.96959 -0.00003 0.00000 -0.00014 -0.00014 1.96945 A2 1.93374 0.00003 0.00000 0.00020 0.00020 1.93394 A3 1.85782 0.00001 0.00000 0.00003 0.00003 1.85785 A4 1.94946 -0.00001 0.00000 -0.00013 -0.00013 1.94933 A5 1.90606 0.00002 0.00000 0.00013 0.00013 1.90620 A6 1.84001 -0.00001 0.00000 -0.00008 -0.00008 1.83993 A7 2.02628 0.00001 0.00000 0.00023 0.00023 2.02652 A8 2.08314 -0.00002 0.00000 0.00007 0.00007 2.08320 A9 1.72939 0.00007 0.00000 0.00045 0.00045 1.72984 A10 2.08830 0.00000 0.00000 -0.00020 -0.00020 2.08810 A11 1.71681 0.00000 0.00000 -0.00019 -0.00019 1.71662 A12 1.65481 -0.00004 0.00000 -0.00048 -0.00048 1.65434 A13 2.02629 0.00001 0.00000 0.00011 0.00011 2.02640 A14 2.08307 -0.00003 0.00000 -0.00018 -0.00018 2.08289 A15 1.73064 0.00005 0.00000 0.00006 0.00006 1.73070 A16 2.08807 0.00001 0.00000 0.00000 0.00000 2.08807 A17 1.71676 -0.00001 0.00000 0.00004 0.00004 1.71681 A18 1.65429 -0.00003 0.00000 0.00006 0.00006 1.65435 A19 1.96952 0.00001 0.00000 0.00009 0.00009 1.96962 A20 1.94918 -0.00001 0.00000 -0.00002 -0.00002 1.94917 A21 1.90629 0.00000 0.00000 -0.00003 -0.00003 1.90626 A22 1.93405 0.00000 0.00000 -0.00004 -0.00004 1.93401 A23 1.85783 -0.00001 0.00000 -0.00005 -0.00005 1.85778 A24 1.83981 0.00000 0.00000 0.00004 0.00004 1.83985 A25 2.09712 0.00004 0.00000 0.00049 0.00049 2.09761 A26 2.06955 0.00000 0.00000 -0.00007 -0.00007 2.06949 A27 2.08859 -0.00003 0.00000 -0.00038 -0.00038 2.08821 A28 2.06937 0.00004 0.00000 0.00018 0.00018 2.06955 A29 2.09734 0.00001 0.00000 0.00023 0.00023 2.09757 A30 2.08865 -0.00005 0.00000 -0.00041 -0.00041 2.08824 A31 1.89922 -0.00001 0.00000 -0.00005 -0.00005 1.89917 A32 1.86694 0.00000 0.00000 0.00004 0.00004 1.86698 A33 1.58909 0.00000 0.00000 0.00001 0.00001 1.58910 A34 1.73299 0.00000 0.00000 -0.00015 -0.00015 1.73284 A35 2.20558 0.00000 0.00000 0.00013 0.00013 2.20571 A36 1.87253 0.00000 0.00000 -0.00004 -0.00004 1.87250 A37 2.08121 0.00000 0.00000 -0.00005 -0.00005 2.08116 A38 1.86677 0.00000 0.00000 -0.00001 -0.00001 1.86676 A39 1.58780 0.00001 0.00000 0.00029 0.00029 1.58809 A40 1.73443 -0.00001 0.00000 -0.00086 -0.00086 1.73357 A41 2.20567 0.00000 0.00000 0.00021 0.00021 2.20588 A42 1.87252 0.00000 0.00000 0.00002 0.00002 1.87253 A43 2.08127 0.00000 0.00000 0.00003 0.00003 2.08130 A44 1.88595 0.00001 0.00000 0.00002 0.00002 1.88598 A45 2.12036 -0.00001 0.00000 -0.00002 -0.00002 2.12034 A46 2.27668 0.00000 0.00000 0.00000 0.00000 2.27667 A47 1.88591 0.00000 0.00000 0.00002 0.00002 1.88593 A48 2.12047 0.00000 0.00000 -0.00001 -0.00001 2.12046 A49 2.27661 0.00000 0.00000 -0.00001 -0.00001 2.27659 D1 -2.98744 0.00000 0.00000 -0.00022 -0.00022 -2.98767 D2 0.58757 0.00002 0.00000 -0.00040 -0.00040 0.58717 D3 -1.17179 0.00004 0.00000 -0.00013 -0.00013 -1.17192 D4 -0.78666 -0.00002 0.00000 -0.00035 -0.00035 -0.78701 D5 2.78836 0.00001 0.00000 -0.00053 -0.00053 2.78783 D6 1.02899 0.00002 0.00000 -0.00025 -0.00025 1.02874 D7 1.20521 -0.00002 0.00000 -0.00032 -0.00032 1.20489 D8 -1.50296 0.00001 0.00000 -0.00050 -0.00050 -1.50346 D9 3.02086 0.00002 0.00000 -0.00023 -0.00023 3.02063 D10 -0.00024 -0.00001 0.00000 0.00053 0.00053 0.00029 D11 2.19223 0.00000 0.00000 0.00053 0.00053 2.19277 D12 -2.06287 0.00000 0.00000 0.00056 0.00056 -2.06231 D13 -2.19257 -0.00001 0.00000 0.00048 0.00048 -2.19209 D14 -0.00010 -0.00001 0.00000 0.00048 0.00048 0.00039 D15 2.02798 -0.00001 0.00000 0.00051 0.00051 2.02849 D16 2.06227 0.00000 0.00000 0.00057 0.00057 2.06284 D17 -2.02844 0.00001 0.00000 0.00057 0.00057 -2.02787 D18 -0.00036 0.00000 0.00000 0.00060 0.00060 0.00024 D19 -0.62046 -0.00004 0.00000 0.00004 0.00004 -0.62042 D20 2.77312 -0.00003 0.00000 0.00011 0.00011 2.77323 D21 2.97005 -0.00001 0.00000 -0.00025 -0.00025 2.96980 D22 0.08045 0.00000 0.00000 -0.00019 -0.00019 0.08026 D23 1.18159 0.00002 0.00000 0.00029 0.00029 1.18189 D24 -1.70801 0.00002 0.00000 0.00036 0.00036 -1.70765 D25 1.09478 -0.00002 0.00000 -0.00108 -0.00108 1.09370 D26 -2.94208 -0.00001 0.00000 -0.00074 -0.00074 -2.94282 D27 -0.84989 -0.00001 0.00000 -0.00076 -0.00076 -0.85065 D28 -3.12401 0.00000 0.00000 -0.00077 -0.00077 -3.12478 D29 -0.87768 0.00001 0.00000 -0.00044 -0.00044 -0.87812 D30 1.21451 0.00001 0.00000 -0.00045 -0.00045 1.21406 D31 -1.01315 0.00000 0.00000 -0.00112 -0.00112 -1.01427 D32 1.23318 0.00000 0.00000 -0.00079 -0.00079 1.23239 D33 -2.95782 0.00000 0.00000 -0.00080 -0.00080 -2.95862 D34 2.98849 0.00000 0.00000 -0.00029 -0.00029 2.98821 D35 0.78788 0.00000 0.00000 -0.00030 -0.00030 0.78758 D36 -1.20392 0.00000 0.00000 -0.00030 -0.00030 -1.20422 D37 -0.58728 -0.00001 0.00000 -0.00045 -0.00045 -0.58774 D38 -2.78790 -0.00001 0.00000 -0.00046 -0.00046 -2.78836 D39 1.50349 -0.00001 0.00000 -0.00046 -0.00046 1.50303 D40 1.17221 -0.00002 0.00000 -0.00040 -0.00040 1.17181 D41 -1.02841 -0.00002 0.00000 -0.00041 -0.00041 -1.02882 D42 -3.02020 -0.00002 0.00000 -0.00041 -0.00041 -3.02061 D43 -2.77321 0.00002 0.00000 0.00029 0.00029 -2.77292 D44 0.62083 0.00002 0.00000 0.00016 0.00016 0.62099 D45 -0.08126 0.00000 0.00000 0.00014 0.00014 -0.08112 D46 -2.97040 0.00001 0.00000 0.00001 0.00001 -2.97039 D47 1.70679 -0.00002 0.00000 0.00023 0.00023 1.70701 D48 -1.18236 -0.00001 0.00000 0.00009 0.00009 -1.18226 D49 -1.09055 0.00001 0.00000 -0.00092 -0.00092 -1.09146 D50 2.94584 0.00001 0.00000 -0.00107 -0.00107 2.94477 D51 0.85363 0.00001 0.00000 -0.00101 -0.00101 0.85262 D52 3.12792 -0.00001 0.00000 -0.00106 -0.00106 3.12687 D53 0.88113 -0.00001 0.00000 -0.00122 -0.00122 0.87991 D54 -1.21109 -0.00001 0.00000 -0.00115 -0.00115 -1.21223 D55 1.01743 -0.00002 0.00000 -0.00108 -0.00108 1.01635 D56 -1.22936 -0.00002 0.00000 -0.00124 -0.00124 -1.23060 D57 2.96161 -0.00002 0.00000 -0.00117 -0.00117 2.96044 D58 -0.00034 0.00000 0.00000 -0.00002 -0.00002 -0.00036 D59 2.89055 0.00000 0.00000 0.00001 0.00001 2.89056 D60 -2.89075 -0.00001 0.00000 -0.00028 -0.00028 -2.89103 D61 0.00014 -0.00001 0.00000 -0.00025 -0.00025 -0.00011 D62 0.12192 0.00000 0.00000 0.00030 0.00030 0.12223 D63 -3.03886 0.00000 0.00000 0.00039 0.00039 -3.03847 D64 -0.12243 0.00000 0.00000 -0.00003 -0.00003 -0.12246 D65 3.03860 0.00000 0.00000 -0.00008 -0.00008 3.03852 D66 -0.00238 0.00002 0.00000 0.00124 0.00124 -0.00114 D67 -1.82244 0.00000 0.00000 0.00076 0.00076 -1.82168 D68 1.84521 0.00000 0.00000 0.00027 0.00027 1.84549 D69 1.81951 0.00001 0.00000 0.00135 0.00135 1.82086 D70 -0.00056 0.00000 0.00000 0.00087 0.00087 0.00032 D71 -2.61609 0.00000 0.00000 0.00039 0.00039 -2.61570 D72 -1.84842 0.00002 0.00000 0.00141 0.00141 -1.84701 D73 2.61470 0.00000 0.00000 0.00093 0.00093 2.61563 D74 -0.00083 0.00001 0.00000 0.00044 0.00044 -0.00039 D75 -1.86470 0.00000 0.00000 -0.00023 -0.00023 -1.86493 D76 1.25512 0.00000 0.00000 -0.00018 -0.00018 1.25494 D77 0.07505 0.00000 0.00000 -0.00026 -0.00026 0.07479 D78 -3.08832 0.00000 0.00000 -0.00021 -0.00021 -3.08853 D79 2.73459 0.00000 0.00000 -0.00015 -0.00015 2.73444 D80 -0.42878 0.00001 0.00000 -0.00009 -0.00009 -0.42887 D81 1.86647 -0.00001 0.00000 -0.00083 -0.00083 1.86565 D82 -1.25362 -0.00001 0.00000 -0.00092 -0.00092 -1.25454 D83 -0.07366 -0.00001 0.00000 -0.00047 -0.00047 -0.07413 D84 3.08943 0.00000 0.00000 -0.00056 -0.00056 3.08887 D85 -2.73346 -0.00001 0.00000 -0.00098 -0.00098 -2.73445 D86 0.42963 0.00000 0.00000 -0.00108 -0.00108 0.42855 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-1.938483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326750 1.197492 1.247505 2 6 0 0.134611 0.841190 1.071196 3 6 0 -0.308859 3.539384 1.060329 4 6 0 -1.579456 2.735234 1.241543 5 1 0 -1.944121 0.683615 0.505483 6 1 0 -1.632455 0.784785 2.217903 7 1 0 -2.328186 3.018678 0.496657 8 1 0 -2.002139 3.035824 2.209237 9 1 0 -0.437229 4.607243 0.899761 10 1 0 0.355224 -0.212631 0.918320 11 6 0 0.882264 3.062868 1.599036 12 1 0 1.708457 3.744658 1.787860 13 6 0 1.109922 1.678068 1.604392 14 1 0 2.110674 1.298069 1.797219 15 8 0 -1.694114 1.916971 -1.986558 16 6 0 0.199737 2.937952 -1.089788 17 6 0 0.425326 1.558371 -1.085053 18 1 0 0.952793 3.710033 -1.148680 19 1 0 1.385073 1.065841 -1.139322 20 6 0 -0.752107 0.918209 -1.711433 21 8 0 -0.970875 -0.237181 -1.961171 22 6 0 -1.119454 3.165531 -1.719695 23 8 0 -1.694297 4.189403 -1.977335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514467 0.000000 3 C 2.560390 2.734416 0.000000 4 C 1.558379 2.560165 1.514567 0.000000 5 H 1.093532 2.160089 3.337267 2.209957 0.000000 6 H 1.097932 2.107282 3.267981 2.181820 1.743489 7 H 2.209833 3.337201 2.160218 1.093522 2.366454 8 H 2.181867 3.267607 2.107311 1.097928 2.905002 9 H 3.540985 3.813075 1.087466 2.219440 4.221497 10 H 2.219425 1.087465 3.812976 3.540815 2.502134 11 C 2.912549 2.402801 1.391419 2.509026 3.852941 12 H 3.999065 3.379457 2.154299 3.482496 4.935160 13 C 2.509122 1.391364 2.402799 2.912390 3.394660 14 H 3.482555 2.154223 3.379444 3.998910 4.299709 15 O 3.333432 3.721747 3.719499 3.332168 2.791763 16 C 3.289726 3.011728 2.289845 2.939682 3.496148 17 C 2.939529 2.290912 3.010997 3.288953 2.984842 18 H 4.153418 3.718540 2.549629 3.616032 4.504173 19 H 3.615005 2.549612 3.718371 4.152569 3.732963 20 C 3.027132 2.921511 3.840532 3.564569 2.527973 21 O 3.532780 3.402974 4.881615 4.411689 2.807036 22 C 3.566570 3.842436 2.919822 3.027489 3.433861 23 O 4.414319 4.883541 3.401377 3.533974 4.303179 6 7 8 9 10 6 H 0.000000 7 H 2.904652 0.000000 8 H 2.281211 1.743425 0.000000 9 H 4.216307 2.502349 2.575466 0.000000 10 H 2.575776 4.221356 4.216170 4.884619 0.000000 11 C 3.449126 3.394728 2.948365 2.148288 3.386744 12 H 4.484137 4.299853 3.801122 2.477244 4.271707 13 C 2.948726 3.852908 3.448806 3.386775 2.148257 14 H 3.801507 4.935122 4.483836 4.271753 2.477152 15 O 4.354669 2.789653 4.353322 4.141034 4.144069 16 C 4.351307 2.985585 3.967543 2.674054 3.739364 17 C 3.967671 3.495158 4.350609 3.738864 2.674858 18 H 5.155043 3.734960 4.523471 2.633108 4.474022 19 H 4.522768 4.503142 5.154308 4.474391 2.632294 20 C 4.028957 3.430984 4.628015 4.530612 3.069296 21 O 4.352787 4.299282 5.400775 5.651385 3.170269 22 C 4.629881 2.528797 4.028953 3.066841 4.532744 23 O 5.403265 2.809458 4.353493 3.167412 5.653605 11 12 13 14 15 11 C 0.000000 12 H 1.087699 0.000000 13 C 1.403399 2.159329 0.000000 14 H 2.159348 2.479448 1.087698 0.000000 15 O 4.561501 5.400386 4.562304 5.401521 0.000000 16 C 2.776909 3.347816 3.110362 3.830888 2.330937 17 C 3.110729 3.831437 2.777789 3.348977 2.330951 18 H 2.823782 3.032408 3.425343 3.979520 3.305031 19 H 3.426301 3.981085 2.824623 3.033760 3.305091 20 C 4.269652 5.127206 3.878044 4.544276 1.400213 21 O 5.196106 6.090082 4.550948 5.096904 2.272463 22 C 3.877033 4.542622 4.269920 5.127360 1.400126 23 O 4.549525 5.094431 5.196077 6.089735 2.272450 16 17 18 19 20 16 C 0.000000 17 C 1.397911 0.000000 18 H 1.080126 2.216285 0.000000 19 H 2.216365 1.080114 2.679311 0.000000 20 C 2.317716 1.479360 3.319285 2.217350 0.000000 21 O 3.494439 2.437410 4.465550 2.814923 1.202146 22 C 1.479472 2.317774 2.217374 3.319365 2.277162 23 O 2.437464 3.494466 2.814880 4.465582 3.414547 21 22 23 21 O 0.000000 22 C 3.414503 0.000000 23 O 4.485336 1.202138 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034891 -0.780467 1.443447 2 6 0 1.412216 -1.366739 0.099006 3 6 0 1.409018 1.367675 0.101393 4 6 0 1.033296 0.777911 1.444868 5 1 0 0.080193 -1.185882 1.789860 6 1 0 1.783115 -1.141737 2.161152 7 1 0 0.077851 1.180569 1.792407 8 1 0 1.780930 1.139472 2.163034 9 1 0 1.282083 2.442788 -0.001578 10 1 0 1.287111 -2.441827 -0.006421 11 6 0 2.332430 0.703932 -0.700357 12 1 0 2.869462 1.243255 -1.477413 13 6 0 2.333888 -0.699465 -0.701719 14 1 0 2.871944 -1.236191 -1.479863 15 8 0 -2.036030 -0.000772 0.407451 16 6 0 -0.413670 0.699199 -1.112831 17 6 0 -0.413236 -0.698712 -1.113323 18 1 0 -0.126879 1.340208 -1.933520 19 1 0 -0.125827 -1.339102 -1.934263 20 6 0 -1.485603 -1.139004 -0.194259 21 8 0 -1.875846 -2.243311 0.076616 22 6 0 -1.486762 1.138157 -0.193796 23 8 0 -1.877972 2.242025 0.077437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959730 0.8577375 0.6606568 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1952285464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000295 Ang= 0.05 deg. 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) = -612.679310757 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002258 0.000021018 0.000049338 2 6 0.000018473 -0.000040594 -0.000091417 3 6 -0.000007896 0.000026162 -0.000031557 4 6 0.000001907 -0.000001229 0.000009160 5 1 -0.000002079 0.000002162 0.000028192 6 1 -0.000002651 -0.000000843 0.000004419 7 1 -0.000005160 0.000004022 0.000014003 8 1 0.000008939 -0.000003690 0.000005883 9 1 -0.000000061 -0.000000877 -0.000004636 10 1 -0.000003967 -0.000002999 0.000014938 11 6 -0.000003211 -0.000001414 0.000027874 12 1 -0.000007652 0.000011030 -0.000010577 13 6 -0.000019982 -0.000010120 0.000041510 14 1 -0.000002019 -0.000009264 -0.000007024 15 8 -0.000002685 -0.000001377 0.000002113 16 6 -0.000001288 0.000012856 -0.000023131 17 6 0.000033319 0.000000290 -0.000004115 18 1 -0.000002969 0.000002884 0.000003644 19 1 0.000001719 0.000003341 -0.000010100 20 6 0.000001547 -0.000009718 -0.000028278 21 8 -0.000003807 -0.000002122 0.000006460 22 6 -0.000001587 0.000000238 0.000008399 23 8 -0.000001150 0.000000245 -0.000005097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091417 RMS 0.000018265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037981 RMS 0.000011082 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02396 -0.00044 0.00269 0.00368 0.00972 Eigenvalues --- 0.01268 0.01526 0.01767 0.01973 0.02463 Eigenvalues --- 0.02489 0.02830 0.03010 0.03237 0.03586 Eigenvalues --- 0.03770 0.04016 0.04089 0.04297 0.04390 Eigenvalues --- 0.04663 0.04732 0.04916 0.05607 0.06342 Eigenvalues --- 0.06659 0.07027 0.07209 0.07758 0.08315 Eigenvalues --- 0.09532 0.10333 0.10726 0.11175 0.12258 Eigenvalues --- 0.13903 0.16321 0.17519 0.19480 0.20047 Eigenvalues --- 0.21960 0.24330 0.24765 0.25889 0.26503 Eigenvalues --- 0.27422 0.27973 0.28648 0.28955 0.29050 Eigenvalues --- 0.29282 0.29447 0.29496 0.29531 0.29867 Eigenvalues --- 0.29989 0.30978 0.36568 0.38419 0.39934 Eigenvalues --- 0.42031 0.75053 0.76054 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D19 D44 1 0.55967 0.55739 0.16458 0.13845 -0.13617 D2 D86 D71 D37 D43 1 -0.13166 -0.13083 -0.13035 0.12668 -0.12553 RFO step: Lambda0=2.243002156D-10 Lambda=-4.35743006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09878779 RMS(Int)= 0.00327025 Iteration 2 RMS(Cart)= 0.00434011 RMS(Int)= 0.00100328 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00100328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 0.00002 0.00000 0.00722 0.00743 2.86936 R2 2.94491 0.00000 0.00000 -0.00030 -0.00005 2.94486 R3 2.06648 -0.00002 0.00000 0.00002 0.00002 2.06650 R4 2.07479 0.00000 0.00000 -0.00076 -0.00076 2.07404 R5 2.05501 0.00000 0.00000 0.00045 0.00045 2.05546 R6 2.62930 0.00000 0.00000 0.00758 0.00788 2.63718 R7 4.32920 0.00004 0.00000 -0.03058 -0.03085 4.29834 R8 2.86212 0.00000 0.00000 -0.00675 -0.00677 2.85535 R9 2.05501 0.00000 0.00000 -0.00037 -0.00037 2.05464 R10 2.62940 0.00000 0.00000 0.00216 0.00237 2.63177 R11 4.32718 0.00003 0.00000 0.01975 0.01958 4.34676 R12 2.06646 0.00000 0.00000 -0.00153 -0.00153 2.06493 R13 2.07478 0.00000 0.00000 0.00083 0.00083 2.07562 R14 2.05545 0.00000 0.00000 -0.00043 -0.00043 2.05503 R15 2.65204 0.00002 0.00000 0.01107 0.01160 2.66364 R16 2.05545 0.00000 0.00000 0.00047 0.00047 2.05592 R17 2.64602 0.00000 0.00000 0.00172 0.00185 2.64787 R18 2.64585 0.00000 0.00000 0.00119 0.00124 2.64710 R19 2.64167 0.00003 0.00000 0.00912 0.00822 2.64989 R20 2.04114 0.00000 0.00000 -0.00023 -0.00023 2.04091 R21 2.79580 0.00000 0.00000 0.00004 -0.00006 2.79574 R22 2.04112 0.00000 0.00000 -0.00017 -0.00017 2.04095 R23 2.79559 0.00001 0.00000 -0.00199 -0.00196 2.79363 R24 2.27173 0.00000 0.00000 -0.00084 -0.00084 2.27089 R25 2.27171 0.00000 0.00000 0.00115 0.00115 2.27286 A1 1.96945 0.00000 0.00000 0.01014 0.00892 1.97837 A2 1.93394 0.00001 0.00000 0.00422 0.00469 1.93863 A3 1.85785 0.00000 0.00000 -0.00439 -0.00408 1.85377 A4 1.94933 -0.00001 0.00000 -0.00508 -0.00527 1.94406 A5 1.90620 0.00001 0.00000 -0.00068 0.00020 1.90639 A6 1.83993 -0.00001 0.00000 -0.00537 -0.00556 1.83437 A7 2.02652 0.00001 0.00000 -0.00688 -0.00678 2.01973 A8 2.08320 -0.00003 0.00000 -0.00227 -0.00227 2.08093 A9 1.72984 0.00004 0.00000 0.01578 0.01463 1.74447 A10 2.08810 0.00001 0.00000 0.00715 0.00725 2.09535 A11 1.71662 0.00000 0.00000 -0.00279 -0.00121 1.71541 A12 1.65434 -0.00001 0.00000 -0.00790 -0.00871 1.64562 A13 2.02640 0.00000 0.00000 0.00574 0.00589 2.03229 A14 2.08289 -0.00002 0.00000 -0.00657 -0.00662 2.07627 A15 1.73070 0.00004 0.00000 -0.01129 -0.01237 1.71834 A16 2.08807 0.00001 0.00000 -0.00130 -0.00118 2.08689 A17 1.71681 -0.00001 0.00000 -0.01001 -0.00854 1.70827 A18 1.65435 -0.00001 0.00000 0.02538 0.02453 1.67888 A19 1.96962 0.00001 0.00000 -0.00891 -0.01061 1.95900 A20 1.94917 -0.00001 0.00000 0.00562 0.00572 1.95489 A21 1.90626 0.00000 0.00000 -0.00267 -0.00179 1.90447 A22 1.93401 0.00000 0.00000 0.00243 0.00301 1.93702 A23 1.85778 -0.00001 0.00000 -0.00062 -0.00014 1.85764 A24 1.83985 0.00000 0.00000 0.00467 0.00440 1.84425 A25 2.09761 -0.00002 0.00000 -0.02927 -0.02892 2.06869 A26 2.06949 0.00000 0.00000 -0.00015 -0.00086 2.06863 A27 2.08821 0.00001 0.00000 0.03001 0.03019 2.11840 A28 2.06955 0.00001 0.00000 -0.00529 -0.00601 2.06354 A29 2.09757 -0.00002 0.00000 -0.01960 -0.01920 2.07837 A30 2.08824 0.00001 0.00000 0.02266 0.02276 2.11100 A31 1.89917 0.00000 0.00000 0.00338 0.00340 1.90257 A32 1.86698 0.00000 0.00000 0.00675 0.00217 1.86915 A33 1.58910 -0.00001 0.00000 -0.03849 -0.03658 1.55252 A34 1.73284 0.00001 0.00000 0.05568 0.05753 1.79037 A35 2.20571 0.00000 0.00000 -0.00083 -0.00058 2.20513 A36 1.87250 0.00000 0.00000 -0.00835 -0.00835 1.86414 A37 2.08116 0.00000 0.00000 0.00120 0.00113 2.08229 A38 1.86676 -0.00001 0.00000 -0.00728 -0.01189 1.85487 A39 1.58809 0.00000 0.00000 0.03325 0.03504 1.62313 A40 1.73357 0.00001 0.00000 -0.04258 -0.04035 1.69322 A41 2.20588 0.00001 0.00000 -0.00490 -0.00449 2.20139 A42 1.87253 0.00000 0.00000 0.00799 0.00794 1.88047 A43 2.08130 -0.00001 0.00000 0.00212 0.00204 2.08334 A44 1.88598 0.00000 0.00000 -0.00612 -0.00645 1.87953 A45 2.12034 0.00000 0.00000 0.00338 0.00350 2.12384 A46 2.27667 0.00000 0.00000 0.00261 0.00279 2.27946 A47 1.88593 0.00000 0.00000 0.00486 0.00441 1.89035 A48 2.12046 0.00000 0.00000 -0.00293 -0.00274 2.11772 A49 2.27659 0.00000 0.00000 -0.00184 -0.00160 2.27499 D1 -2.98767 0.00000 0.00000 -0.05690 -0.05624 -3.04391 D2 0.58717 0.00003 0.00000 -0.05390 -0.05377 0.53340 D3 -1.17192 0.00002 0.00000 -0.05349 -0.05168 -1.22361 D4 -0.78701 -0.00001 0.00000 -0.05244 -0.05250 -0.83950 D5 2.78783 0.00002 0.00000 -0.04944 -0.05003 2.73780 D6 1.02874 0.00002 0.00000 -0.04903 -0.04794 0.98080 D7 1.20489 -0.00001 0.00000 -0.05909 -0.05899 1.14590 D8 -1.50346 0.00001 0.00000 -0.05609 -0.05652 -1.55998 D9 3.02063 0.00001 0.00000 -0.05568 -0.05443 2.96620 D10 0.00029 -0.00001 0.00000 0.08961 0.08966 0.08995 D11 2.19277 0.00000 0.00000 0.09034 0.08987 2.28264 D12 -2.06231 0.00000 0.00000 0.09769 0.09752 -1.96479 D13 -2.19209 -0.00001 0.00000 0.08001 0.08052 -2.11157 D14 0.00039 0.00000 0.00000 0.08074 0.08073 0.08112 D15 2.02849 0.00000 0.00000 0.08810 0.08838 2.11687 D16 2.06284 0.00000 0.00000 0.08997 0.09025 2.15309 D17 -2.02787 0.00001 0.00000 0.09070 0.09046 -1.93741 D18 0.00024 0.00000 0.00000 0.09806 0.09811 0.09835 D19 -0.62042 -0.00003 0.00000 -0.00961 -0.00975 -0.63017 D20 2.77323 -0.00002 0.00000 -0.00307 -0.00260 2.77063 D21 2.96980 0.00000 0.00000 -0.00291 -0.00355 2.96625 D22 0.08026 0.00001 0.00000 0.00364 0.00360 0.08385 D23 1.18189 0.00001 0.00000 0.00360 0.00164 1.18353 D24 -1.70765 0.00001 0.00000 0.01015 0.00879 -1.69887 D25 1.09370 -0.00003 0.00000 -0.13647 -0.13654 0.95716 D26 -2.94282 -0.00002 0.00000 -0.13024 -0.13037 -3.07319 D27 -0.85065 -0.00003 0.00000 -0.12631 -0.12674 -0.97739 D28 -3.12478 -0.00001 0.00000 -0.14038 -0.14021 3.01819 D29 -0.87812 0.00000 0.00000 -0.13415 -0.13404 -1.01216 D30 1.21406 0.00000 0.00000 -0.13023 -0.13042 1.08364 D31 -1.01427 0.00000 0.00000 -0.13530 -0.13489 -1.14916 D32 1.23239 0.00001 0.00000 -0.12907 -0.12873 1.10367 D33 -2.95862 0.00000 0.00000 -0.12515 -0.12510 -3.08372 D34 2.98821 0.00000 0.00000 -0.07145 -0.07205 2.91615 D35 0.78758 0.00000 0.00000 -0.07396 -0.07383 0.71375 D36 -1.20422 0.00000 0.00000 -0.08033 -0.08044 -1.28466 D37 -0.58774 -0.00002 0.00000 -0.07676 -0.07679 -0.66453 D38 -2.78836 -0.00001 0.00000 -0.07928 -0.07857 -2.86693 D39 1.50303 -0.00001 0.00000 -0.08564 -0.08518 1.41785 D40 1.17181 -0.00002 0.00000 -0.05543 -0.05714 1.11467 D41 -1.02882 -0.00001 0.00000 -0.05794 -0.05891 -1.08773 D42 -3.02061 -0.00001 0.00000 -0.06431 -0.06552 -3.08614 D43 -2.77292 0.00002 0.00000 0.01949 0.01882 -2.75410 D44 0.62099 0.00002 0.00000 0.01244 0.01256 0.63354 D45 -0.08112 0.00000 0.00000 0.01568 0.01563 -0.06548 D46 -2.97039 0.00000 0.00000 0.00863 0.00937 -2.96102 D47 1.70701 -0.00001 0.00000 0.01894 0.02017 1.72718 D48 -1.18226 -0.00001 0.00000 0.01190 0.01391 -1.16836 D49 -1.09146 0.00001 0.00000 -0.13346 -0.13298 -1.22445 D50 2.94477 0.00001 0.00000 -0.11875 -0.11860 2.82617 D51 0.85262 0.00001 0.00000 -0.11872 -0.11799 0.73463 D52 3.12687 0.00000 0.00000 -0.13395 -0.13392 2.99295 D53 0.87991 0.00000 0.00000 -0.11925 -0.11953 0.76038 D54 -1.21223 0.00000 0.00000 -0.11922 -0.11893 -1.33116 D55 1.01635 0.00000 0.00000 -0.13638 -0.13651 0.87984 D56 -1.23060 -0.00001 0.00000 -0.12168 -0.12213 -1.35273 D57 2.96044 0.00000 0.00000 -0.12164 -0.12152 2.83891 D58 -0.00036 0.00000 0.00000 0.03534 0.03534 0.03498 D59 2.89056 0.00000 0.00000 0.02260 0.02176 2.91232 D60 -2.89103 0.00001 0.00000 0.03707 0.03777 -2.85325 D61 -0.00011 0.00000 0.00000 0.02434 0.02420 0.02409 D62 0.12223 0.00000 0.00000 -0.00042 -0.00149 0.12074 D63 -3.03847 0.00000 0.00000 -0.00647 -0.00803 -3.04650 D64 -0.12246 0.00000 0.00000 0.02405 0.02523 -0.09723 D65 3.03852 -0.00001 0.00000 0.01985 0.02150 3.06001 D66 -0.00114 0.00000 0.00000 0.14906 0.14868 0.14754 D67 -1.82168 0.00000 0.00000 0.11307 0.11400 -1.70768 D68 1.84549 0.00001 0.00000 0.10151 0.10184 1.94732 D69 1.82086 0.00000 0.00000 0.10271 0.10142 1.92229 D70 0.00032 0.00000 0.00000 0.06672 0.06675 0.06706 D71 -2.61570 0.00000 0.00000 0.05516 0.05458 -2.56112 D72 -1.84701 0.00000 0.00000 0.08716 0.08645 -1.76056 D73 2.61563 -0.00001 0.00000 0.05117 0.05177 2.66740 D74 -0.00039 0.00000 0.00000 0.03961 0.03961 0.03922 D75 -1.86493 -0.00001 0.00000 -0.06757 -0.06418 -1.92911 D76 1.25494 0.00000 0.00000 -0.06287 -0.06000 1.19495 D77 0.07479 0.00000 0.00000 -0.04060 -0.04110 0.03368 D78 -3.08853 0.00000 0.00000 -0.03590 -0.03692 -3.12545 D79 2.73444 0.00000 0.00000 -0.05527 -0.05515 2.67929 D80 -0.42887 0.00000 0.00000 -0.05058 -0.05097 -0.47984 D81 1.86565 -0.00001 0.00000 -0.04786 -0.05129 1.81436 D82 -1.25454 0.00000 0.00000 -0.04108 -0.04395 -1.29848 D83 -0.07413 0.00000 0.00000 -0.02540 -0.02481 -0.09894 D84 3.08887 0.00000 0.00000 -0.01861 -0.01747 3.07140 D85 -2.73445 0.00000 0.00000 -0.03330 -0.03351 -2.76795 D86 0.42855 0.00001 0.00000 -0.02651 -0.02617 0.40239 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.435012 0.001800 NO RMS Displacement 0.098695 0.001200 NO Predicted change in Energy=-1.324020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368365 1.272156 1.196588 2 6 0 0.081210 0.850209 1.034613 3 6 0 -0.258428 3.563563 1.088732 4 6 0 -1.554623 2.815968 1.298627 5 1 0 -1.992496 0.846594 0.405896 6 1 0 -1.722237 0.803326 2.123707 7 1 0 -2.330664 3.180433 0.621172 8 1 0 -1.900010 3.070593 2.309709 9 1 0 -0.338503 4.636021 0.928798 10 1 0 0.247759 -0.211142 0.864619 11 6 0 0.918484 3.032519 1.610658 12 1 0 1.756319 3.702496 1.788879 13 6 0 1.086483 1.633044 1.603919 14 1 0 2.058477 1.185216 1.799640 15 8 0 -1.656422 1.764313 -2.004753 16 6 0 0.137455 2.948335 -1.092028 17 6 0 0.470668 1.586278 -1.082049 18 1 0 0.826657 3.775245 -1.179382 19 1 0 1.469021 1.174765 -1.102169 20 6 0 -0.631016 0.848156 -1.735434 21 8 0 -0.740677 -0.318420 -2.002195 22 6 0 -1.204313 3.056003 -1.705878 23 8 0 -1.880738 4.023935 -1.934264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518401 0.000000 3 C 2.548361 2.735064 0.000000 4 C 1.558352 2.570965 1.510985 0.000000 5 H 1.093543 2.166923 3.294720 2.206159 0.000000 6 H 1.097532 2.107308 3.291325 2.181647 1.739479 7 H 2.213288 3.379055 2.158603 1.092712 2.368017 8 H 2.180839 3.237469 2.104423 1.098368 2.929032 9 H 3.528161 3.810477 1.087270 2.219980 4.167599 10 H 2.218610 1.087705 3.815082 3.549695 2.519519 11 C 2.915478 2.407350 1.392672 2.502102 3.834518 12 H 4.002626 3.392705 2.137455 3.462458 4.911460 13 C 2.514445 1.395533 2.408548 2.909974 3.396156 14 H 3.480586 2.146411 3.395582 3.995605 4.297391 15 O 3.251735 3.618383 3.842048 3.468235 2.601227 16 C 3.211672 2.987959 2.300205 2.931873 3.346309 17 C 2.944980 2.274584 3.025480 3.358803 2.971245 18 H 4.090087 3.743435 2.523204 3.568085 4.363225 19 H 3.653016 2.568500 3.672939 4.195210 3.789995 20 C 3.052903 2.860145 3.935502 3.732407 2.537504 21 O 3.627139 3.356098 4.985598 4.624102 2.953509 22 C 3.410768 3.745450 2.993687 3.034367 3.156313 23 O 4.199649 4.768229 3.461551 3.466571 3.947700 6 7 8 9 10 6 H 0.000000 7 H 2.877227 0.000000 8 H 2.281820 1.746048 0.000000 9 H 4.246420 2.486379 2.606872 0.000000 10 H 2.548594 4.267354 4.179830 4.882910 0.000000 11 C 3.493698 3.399695 2.904140 2.148527 3.395259 12 H 4.540666 4.282467 3.746906 2.449386 4.294947 13 C 2.974478 3.877769 3.388779 3.391791 2.156628 14 H 3.813746 4.963289 4.414118 4.290914 2.470381 15 O 4.239341 3.058672 4.514452 4.311535 3.970090 16 C 4.289577 3.013393 3.967118 2.675549 3.717920 17 C 3.962161 3.645512 4.396286 3.741551 2.658933 18 H 5.122457 3.682998 4.483860 2.557921 4.517117 19 H 4.552842 4.629278 5.156107 4.401393 2.698235 20 C 4.010704 3.725844 4.786727 4.640218 2.941876 21 O 4.386894 4.653180 5.605531 5.770524 3.034326 22 C 4.473089 2.588303 4.075432 3.191803 4.403431 23 O 5.183105 2.728403 4.349774 3.309118 5.504554 11 12 13 14 15 11 C 0.000000 12 H 1.087474 0.000000 13 C 1.409538 2.183007 0.000000 14 H 2.178951 2.535372 1.087948 0.000000 15 O 4.616241 5.458479 4.534674 5.348760 0.000000 16 C 2.814535 3.389559 3.146231 3.893669 2.335159 17 C 3.089147 3.791241 2.756055 3.314532 2.325423 18 H 2.888667 3.111292 3.521831 4.135239 3.300116 19 H 3.333732 3.850989 2.771148 2.961091 3.306148 20 C 4.285876 5.125175 3.836291 4.454630 1.401190 21 O 5.199453 6.064239 4.488962 4.954809 2.275164 22 C 3.937796 4.625649 4.269346 5.141430 1.400782 23 O 4.624394 5.214720 5.199951 6.125176 2.271823 16 17 18 19 20 16 C 0.000000 17 C 1.402259 0.000000 18 H 1.080005 2.219860 0.000000 19 H 2.217818 1.080026 2.679755 0.000000 20 C 2.327074 1.478325 3.316905 2.217624 0.000000 21 O 3.503028 2.437601 4.460006 2.814678 1.201701 22 C 1.479442 2.314048 2.217961 3.324190 2.281257 23 O 2.437085 3.492500 2.821646 4.475605 3.418613 21 22 23 21 O 0.000000 22 C 3.418990 0.000000 23 O 4.490034 1.202748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921326 -0.589526 1.521440 2 6 0 1.232011 -1.414601 0.285208 3 6 0 1.582170 1.272095 -0.088465 4 6 0 1.188552 0.933834 1.330591 5 1 0 -0.097830 -0.774764 1.871930 6 1 0 1.571770 -0.973632 2.317658 7 1 0 0.341701 1.542189 1.657345 8 1 0 2.032145 1.233571 1.966927 9 1 0 1.573594 2.326128 -0.355105 10 1 0 0.970509 -2.468806 0.343255 11 6 0 2.405403 0.392968 -0.787723 12 1 0 2.977398 0.775609 -1.629748 13 6 0 2.241654 -0.991583 -0.580350 14 1 0 2.703874 -1.715851 -1.247746 15 8 0 -2.047791 0.109725 0.394867 16 6 0 -0.374160 0.666120 -1.135607 17 6 0 -0.456828 -0.732483 -1.077244 18 1 0 -0.075561 1.254517 -1.990615 19 1 0 -0.177710 -1.420193 -1.861848 20 6 0 -1.571690 -1.080466 -0.170914 21 8 0 -2.038638 -2.148781 0.120201 22 6 0 -1.407691 1.194396 -0.218282 23 8 0 -1.711617 2.328644 0.041934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978448 0.8548716 0.6575296 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5420108621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.09D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998417 0.042000 -0.000522 0.037394 Ang= 6.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.678436531 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450408 -0.001249598 -0.000698693 2 6 -0.001209716 0.003297300 0.001298812 3 6 -0.000219935 -0.000825943 -0.000843055 4 6 0.000418123 -0.001334288 0.001324142 5 1 0.000499681 -0.000259032 -0.000080952 6 1 0.000010893 0.000198046 0.000258329 7 1 -0.000033733 -0.000396337 -0.000862337 8 1 -0.000242932 0.000075451 -0.000126351 9 1 -0.000005073 0.000152804 0.000874725 10 1 0.000752931 0.000370041 0.000250758 11 6 -0.001100614 -0.002103517 -0.002121391 12 1 0.002254518 -0.002924125 0.001076759 13 6 -0.001345825 0.002710938 -0.001528231 14 1 0.000709839 0.002345881 0.000430473 15 8 -0.000307131 -0.000856975 -0.000108769 16 6 0.001542751 -0.003855338 0.000353939 17 6 -0.000287170 0.002248557 0.000980293 18 1 0.000092209 -0.000076887 0.000033240 19 1 -0.000008516 -0.000356135 -0.000216534 20 6 -0.000854307 0.002180459 0.000331431 21 8 -0.000161562 -0.000012338 -0.000259708 22 6 -0.000317954 0.000936388 -0.000201411 23 8 0.000263930 -0.000265353 -0.000165471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855338 RMS 0.001194077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006029502 RMS 0.000849971 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 29 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02513 0.00062 0.00182 0.00420 0.00977 Eigenvalues --- 0.01210 0.01377 0.01739 0.01988 0.02448 Eigenvalues --- 0.02491 0.02829 0.02991 0.03227 0.03555 Eigenvalues --- 0.03752 0.03994 0.04085 0.04302 0.04390 Eigenvalues --- 0.04668 0.04721 0.04929 0.05585 0.06232 Eigenvalues --- 0.06638 0.07036 0.07179 0.07994 0.08496 Eigenvalues --- 0.09595 0.10331 0.10738 0.11176 0.12240 Eigenvalues --- 0.13900 0.16281 0.17511 0.19495 0.20050 Eigenvalues --- 0.21924 0.24292 0.24763 0.25876 0.26519 Eigenvalues --- 0.27413 0.27963 0.28648 0.28958 0.29050 Eigenvalues --- 0.29283 0.29447 0.29494 0.29526 0.29865 Eigenvalues --- 0.29986 0.30951 0.36851 0.38817 0.39770 Eigenvalues --- 0.42444 0.75053 0.76054 Eigenvectors required to have negative eigenvalues: R11 R7 D19 D44 D73 1 0.57157 0.53775 0.14671 -0.14599 0.14351 D2 D43 D37 D71 D8 1 -0.14165 -0.13500 0.13316 -0.13240 -0.12980 RFO step: Lambda0=1.504594684D-05 Lambda=-1.37025812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05755748 RMS(Int)= 0.00112284 Iteration 2 RMS(Cart)= 0.00147788 RMS(Int)= 0.00033401 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00033401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86936 -0.00130 0.00000 -0.00732 -0.00724 2.86212 R2 2.94486 -0.00103 0.00000 -0.00050 -0.00040 2.94446 R3 2.06650 -0.00012 0.00000 0.00011 0.00011 2.06661 R4 2.07404 0.00013 0.00000 0.00078 0.00078 2.07481 R5 2.05546 -0.00028 0.00000 -0.00035 -0.00035 2.05511 R6 2.63718 -0.00115 0.00000 -0.00771 -0.00759 2.62958 R7 4.29834 -0.00047 0.00000 0.02703 0.02691 4.32525 R8 2.85535 0.00076 0.00000 0.00665 0.00664 2.86199 R9 2.05464 0.00002 0.00000 0.00026 0.00026 2.05491 R10 2.63177 -0.00016 0.00000 -0.00358 -0.00353 2.62824 R11 4.34676 -0.00047 0.00000 -0.00884 -0.00888 4.33787 R12 2.06493 0.00043 0.00000 0.00147 0.00147 2.06640 R13 2.07562 -0.00002 0.00000 -0.00067 -0.00067 2.07495 R14 2.05503 0.00011 0.00000 0.00036 0.00036 2.05539 R15 2.66364 -0.00603 0.00000 -0.01271 -0.01254 2.65110 R16 2.05592 -0.00025 0.00000 -0.00054 -0.00054 2.05538 R17 2.64787 -0.00068 0.00000 -0.00261 -0.00258 2.64529 R18 2.64710 -0.00016 0.00000 -0.00071 -0.00071 2.64639 R19 2.64989 -0.00357 0.00000 -0.00975 -0.01004 2.63984 R20 2.04091 0.00000 0.00000 0.00041 0.00041 2.04132 R21 2.79574 0.00049 0.00000 0.00059 0.00056 2.79630 R22 2.04095 0.00013 0.00000 0.00019 0.00019 2.04114 R23 2.79363 0.00029 0.00000 0.00222 0.00224 2.79587 R24 2.27089 0.00008 0.00000 0.00082 0.00082 2.27171 R25 2.27286 -0.00033 0.00000 -0.00098 -0.00098 2.27188 A1 1.97837 -0.00095 0.00000 -0.00692 -0.00731 1.97106 A2 1.93863 -0.00012 0.00000 -0.00491 -0.00474 1.93389 A3 1.85377 0.00044 0.00000 0.00362 0.00369 1.85747 A4 1.94406 0.00080 0.00000 0.00659 0.00652 1.95058 A5 1.90639 -0.00008 0.00000 -0.00171 -0.00143 1.90497 A6 1.83437 -0.00004 0.00000 0.00407 0.00401 1.83838 A7 2.01973 -0.00055 0.00000 0.00368 0.00370 2.02344 A8 2.08093 0.00084 0.00000 0.00413 0.00415 2.08508 A9 1.74447 0.00042 0.00000 -0.00786 -0.00820 1.73628 A10 2.09535 -0.00023 0.00000 -0.00514 -0.00513 2.09022 A11 1.71541 -0.00004 0.00000 -0.00113 -0.00061 1.71480 A12 1.64562 -0.00050 0.00000 0.00257 0.00226 1.64788 A13 2.03229 0.00018 0.00000 -0.00236 -0.00232 2.02997 A14 2.07627 -0.00019 0.00000 0.00169 0.00165 2.07792 A15 1.71834 0.00024 0.00000 0.00785 0.00745 1.72578 A16 2.08689 0.00003 0.00000 0.00096 0.00102 2.08791 A17 1.70827 0.00009 0.00000 0.00638 0.00686 1.71513 A18 1.67888 -0.00038 0.00000 -0.01449 -0.01472 1.66416 A19 1.95900 -0.00030 0.00000 0.00865 0.00814 1.96714 A20 1.95489 0.00000 0.00000 -0.00492 -0.00488 1.95001 A21 1.90447 -0.00010 0.00000 0.00008 0.00033 1.90481 A22 1.93702 0.00008 0.00000 -0.00289 -0.00272 1.93430 A23 1.85764 0.00028 0.00000 0.00002 0.00017 1.85782 A24 1.84425 0.00008 0.00000 -0.00126 -0.00134 1.84291 A25 2.06869 0.00373 0.00000 0.03450 0.03465 2.10334 A26 2.06863 0.00018 0.00000 0.00183 0.00157 2.07019 A27 2.11840 -0.00383 0.00000 -0.03578 -0.03572 2.08268 A28 2.06354 0.00073 0.00000 0.00539 0.00518 2.06872 A29 2.07837 0.00221 0.00000 0.02113 0.02125 2.09963 A30 2.11100 -0.00286 0.00000 -0.02488 -0.02487 2.08613 A31 1.90257 -0.00102 0.00000 -0.00356 -0.00355 1.89901 A32 1.86915 -0.00033 0.00000 0.00216 0.00069 1.86984 A33 1.55252 0.00024 0.00000 0.01954 0.02009 1.57261 A34 1.79037 -0.00009 0.00000 -0.03824 -0.03759 1.75278 A35 2.20513 -0.00027 0.00000 0.00231 0.00234 2.20747 A36 1.86414 0.00070 0.00000 0.00756 0.00759 1.87173 A37 2.08229 -0.00038 0.00000 -0.00387 -0.00392 2.07837 A38 1.85487 0.00017 0.00000 0.00854 0.00703 1.86189 A39 1.62313 -0.00015 0.00000 -0.02170 -0.02111 1.60202 A40 1.69322 0.00026 0.00000 0.02173 0.02246 1.71568 A41 2.20139 -0.00020 0.00000 0.00294 0.00311 2.20450 A42 1.88047 -0.00029 0.00000 -0.00682 -0.00684 1.87364 A43 2.08334 0.00040 0.00000 0.00156 0.00152 2.08485 A44 1.87953 0.00073 0.00000 0.00584 0.00574 1.88527 A45 2.12384 -0.00064 0.00000 -0.00309 -0.00305 2.12079 A46 2.27946 -0.00008 0.00000 -0.00260 -0.00255 2.27691 A47 1.89035 -0.00012 0.00000 -0.00345 -0.00361 1.88674 A48 2.11772 0.00004 0.00000 0.00212 0.00219 2.11991 A49 2.27499 0.00008 0.00000 0.00128 0.00136 2.27635 D1 -3.04391 -0.00024 0.00000 0.03153 0.03172 -3.01218 D2 0.53340 -0.00031 0.00000 0.02656 0.02657 0.55997 D3 -1.22361 -0.00022 0.00000 0.02709 0.02769 -1.19592 D4 -0.83950 -0.00002 0.00000 0.03089 0.03087 -0.80863 D5 2.73780 -0.00009 0.00000 0.02592 0.02572 2.76352 D6 0.98080 0.00000 0.00000 0.02645 0.02684 1.00763 D7 1.14590 0.00012 0.00000 0.03527 0.03530 1.18120 D8 -1.55998 0.00004 0.00000 0.03031 0.03015 -1.52983 D9 2.96620 0.00014 0.00000 0.03083 0.03127 2.99746 D10 0.08995 0.00001 0.00000 -0.04884 -0.04880 0.04115 D11 2.28264 -0.00012 0.00000 -0.04977 -0.04991 2.23273 D12 -1.96479 -0.00008 0.00000 -0.05416 -0.05421 -2.01900 D13 -2.11157 0.00029 0.00000 -0.04207 -0.04189 -2.15346 D14 0.08112 0.00015 0.00000 -0.04299 -0.04299 0.03813 D15 2.11687 0.00019 0.00000 -0.04739 -0.04730 2.06958 D16 2.15309 -0.00008 0.00000 -0.04979 -0.04969 2.10340 D17 -1.93741 -0.00021 0.00000 -0.05072 -0.05079 -1.98820 D18 0.09835 -0.00017 0.00000 -0.05512 -0.05510 0.04325 D19 -0.63017 -0.00013 0.00000 0.00869 0.00864 -0.62153 D20 2.77063 -0.00005 0.00000 0.00560 0.00572 2.77635 D21 2.96625 -0.00015 0.00000 0.00115 0.00094 2.96719 D22 0.08385 -0.00007 0.00000 -0.00194 -0.00198 0.08188 D23 1.18353 0.00025 0.00000 0.00195 0.00132 1.18484 D24 -1.69887 0.00033 0.00000 -0.00114 -0.00160 -1.70047 D25 0.95716 0.00112 0.00000 0.08052 0.08048 1.03764 D26 -3.07319 0.00089 0.00000 0.07723 0.07717 -2.99603 D27 -0.97739 0.00130 0.00000 0.07793 0.07775 -0.89964 D28 3.01819 0.00065 0.00000 0.08203 0.08209 3.10029 D29 -1.01216 0.00041 0.00000 0.07874 0.07878 -0.93338 D30 1.08364 0.00083 0.00000 0.07945 0.07936 1.16300 D31 -1.14916 0.00029 0.00000 0.07711 0.07721 -1.07195 D32 1.10367 0.00006 0.00000 0.07382 0.07389 1.17756 D33 -3.08372 0.00047 0.00000 0.07452 0.07448 -3.00924 D34 2.91615 0.00038 0.00000 0.04351 0.04332 2.95948 D35 0.71375 0.00056 0.00000 0.04562 0.04566 0.75941 D36 -1.28466 0.00026 0.00000 0.04854 0.04850 -1.23615 D37 -0.66453 0.00044 0.00000 0.04440 0.04440 -0.62012 D38 -2.86693 0.00062 0.00000 0.04651 0.04674 -2.82019 D39 1.41785 0.00033 0.00000 0.04943 0.04958 1.46743 D40 1.11467 0.00009 0.00000 0.03253 0.03201 1.14668 D41 -1.08773 0.00027 0.00000 0.03464 0.03435 -1.05339 D42 -3.08614 -0.00002 0.00000 0.03756 0.03719 -3.04895 D43 -2.75410 -0.00042 0.00000 -0.01082 -0.01100 -2.76510 D44 0.63354 -0.00019 0.00000 -0.00803 -0.00800 0.62555 D45 -0.06548 -0.00032 0.00000 -0.01074 -0.01073 -0.07621 D46 -2.96102 -0.00009 0.00000 -0.00794 -0.00772 -2.96874 D47 1.72718 -0.00043 0.00000 -0.01179 -0.01135 1.71584 D48 -1.16836 -0.00021 0.00000 -0.00899 -0.00834 -1.17670 D49 -1.22445 0.00000 0.00000 0.07718 0.07737 -1.14708 D50 2.82617 0.00027 0.00000 0.06691 0.06695 2.89313 D51 0.73463 0.00061 0.00000 0.07016 0.07038 0.80501 D52 2.99295 -0.00027 0.00000 0.07622 0.07625 3.06919 D53 0.76038 0.00000 0.00000 0.06594 0.06584 0.82622 D54 -1.33116 0.00034 0.00000 0.06920 0.06926 -1.26190 D55 0.87984 -0.00023 0.00000 0.07717 0.07713 0.95697 D56 -1.35273 0.00004 0.00000 0.06690 0.06672 -1.28601 D57 2.83891 0.00038 0.00000 0.07015 0.07014 2.90906 D58 0.03498 -0.00024 0.00000 -0.02279 -0.02277 0.01221 D59 2.91232 0.00048 0.00000 -0.01242 -0.01277 2.89955 D60 -2.85325 -0.00114 0.00000 -0.03041 -0.03008 -2.88333 D61 0.02409 -0.00042 0.00000 -0.02004 -0.02008 0.00401 D62 0.12074 0.00006 0.00000 0.00429 0.00393 0.12467 D63 -3.04650 0.00015 0.00000 0.00992 0.00938 -3.03712 D64 -0.09723 0.00000 0.00000 -0.01644 -0.01601 -0.11324 D65 3.06001 -0.00006 0.00000 -0.01366 -0.01308 3.04693 D66 0.14754 -0.00016 0.00000 -0.08460 -0.08470 0.06285 D67 -1.70768 0.00001 0.00000 -0.06422 -0.06391 -1.77159 D68 1.94732 0.00009 0.00000 -0.05954 -0.05943 1.88789 D69 1.92229 -0.00023 0.00000 -0.05584 -0.05625 1.86603 D70 0.06706 -0.00006 0.00000 -0.03547 -0.03547 0.03160 D71 -2.56112 0.00002 0.00000 -0.03079 -0.03099 -2.59211 D72 -1.76056 -0.00022 0.00000 -0.04557 -0.04578 -1.80634 D73 2.66740 -0.00004 0.00000 -0.02519 -0.02499 2.64241 D74 0.03922 0.00003 0.00000 -0.02051 -0.02051 0.01870 D75 -1.92911 0.00015 0.00000 0.03410 0.03526 -1.89385 D76 1.19495 0.00021 0.00000 0.03098 0.03197 1.22692 D77 0.03368 0.00001 0.00000 0.02324 0.02309 0.05677 D78 -3.12545 0.00007 0.00000 0.02012 0.01981 -3.10564 D79 2.67929 0.00002 0.00000 0.03458 0.03459 2.71388 D80 -0.47984 0.00009 0.00000 0.03147 0.03131 -0.44853 D81 1.81436 0.00009 0.00000 0.02655 0.02535 1.83972 D82 -1.29848 -0.00001 0.00000 0.02023 0.01924 -1.27924 D83 -0.09894 -0.00012 0.00000 0.01067 0.01087 -0.08807 D84 3.07140 -0.00021 0.00000 0.00436 0.00475 3.07615 D85 -2.76795 0.00014 0.00000 0.01427 0.01419 -2.75376 D86 0.40239 0.00005 0.00000 0.00795 0.00807 0.41046 Item Value Threshold Converged? Maximum Force 0.006030 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.251385 0.001800 NO RMS Displacement 0.057592 0.001200 NO Predicted change in Energy=-8.066873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346150 1.227380 1.226227 2 6 0 0.110209 0.846311 1.059712 3 6 0 -0.287403 3.550806 1.070490 4 6 0 -1.569785 2.768902 1.264999 5 1 0 -1.963142 0.747316 0.461490 6 1 0 -1.674008 0.791853 2.179280 7 1 0 -2.331046 3.085690 0.546775 8 1 0 -1.959445 3.051397 2.251913 9 1 0 -0.394945 4.621138 0.911477 10 1 0 0.310070 -0.210824 0.900911 11 6 0 0.896223 3.050182 1.602221 12 1 0 1.738685 3.711000 1.793504 13 6 0 1.097677 1.661819 1.603927 14 1 0 2.091061 1.264564 1.799852 15 8 0 -1.681661 1.852210 -1.991816 16 6 0 0.175072 2.940351 -1.093487 17 6 0 0.446397 1.570032 -1.085497 18 1 0 0.899795 3.738119 -1.165733 19 1 0 1.423540 1.111286 -1.123108 20 6 0 -0.701984 0.889123 -1.723093 21 8 0 -0.873704 -0.271682 -1.984202 22 6 0 -1.156687 3.120187 -1.712922 23 8 0 -1.774730 4.122448 -1.955515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514570 0.000000 3 C 2.558029 2.733589 0.000000 4 C 1.558142 2.561421 1.514500 0.000000 5 H 1.093600 2.160198 3.322430 2.210693 0.000000 6 H 1.097945 2.107089 3.280840 2.180709 1.742522 7 H 2.210202 3.352261 2.160344 1.093490 2.368675 8 H 2.180642 3.250725 2.107343 1.098016 2.917947 9 H 3.538567 3.811361 1.087410 2.221712 4.203359 10 H 2.217504 1.087518 3.812558 3.541917 2.505717 11 C 2.914141 2.401912 1.390803 2.504801 3.844532 12 H 4.000798 3.375919 2.157184 3.480350 4.925567 13 C 2.510714 1.391516 2.402348 2.907895 3.392652 14 H 3.484946 2.155578 3.378752 3.993857 4.300619 15 O 3.295266 3.678920 3.769204 3.385215 2.705316 16 C 3.260286 3.004244 2.295504 2.938772 3.435013 17 C 2.945286 2.288825 3.018312 3.320709 2.979247 18 H 4.131532 3.733445 2.538744 3.598148 4.448502 19 H 3.633736 2.561202 3.700062 4.172617 3.756733 20 C 3.037739 2.899223 3.880791 3.635291 2.526466 21 O 3.574528 3.388718 4.928114 4.504108 2.864724 22 C 3.501030 3.803030 2.947621 3.026890 3.317974 23 O 4.323030 4.835046 3.419886 3.499400 4.155590 6 7 8 9 10 6 H 0.000000 7 H 2.891100 0.000000 8 H 2.278659 1.745497 0.000000 9 H 4.231636 2.497818 2.590081 0.000000 10 H 2.564401 4.238858 4.197379 4.883136 0.000000 11 C 3.469745 3.395658 2.928641 2.147590 3.386675 12 H 4.507406 4.302099 3.784360 2.481673 4.268298 13 C 2.961436 3.860197 3.420059 3.385997 2.149732 14 H 3.813550 4.943858 4.450138 4.270366 2.481289 15 O 4.303772 2.896138 4.418648 4.213277 4.073201 16 C 4.329681 2.998702 3.969912 2.677657 3.731722 17 C 3.969943 3.560298 4.372737 3.742326 2.671302 18 H 5.147238 3.714389 4.508564 2.602091 4.495881 19 H 4.539009 4.558914 5.157459 4.445839 2.661662 20 C 4.022785 3.554019 4.696521 4.578554 3.019857 21 O 4.371061 4.449903 5.492391 5.705598 3.119119 22 C 4.564865 2.546868 4.045871 3.117783 4.480975 23 O 5.310323 2.765106 4.345541 3.220581 5.593104 11 12 13 14 15 11 C 0.000000 12 H 1.087664 0.000000 13 C 1.402903 2.155452 0.000000 14 H 2.157574 2.471692 1.087663 0.000000 15 O 4.582327 5.429780 4.548663 5.381031 0.000000 16 C 2.792663 3.372463 3.124402 3.853659 2.332059 17 C 3.101131 3.813450 2.768681 3.335186 2.330165 18 H 2.852165 3.075965 3.467160 4.041322 3.301966 19 H 3.385971 3.919752 2.801070 3.002128 3.308458 20 C 4.275763 5.127018 3.860686 4.511451 1.399827 21 O 5.199024 6.079260 4.527631 5.046677 2.272393 22 C 3.899938 4.585550 4.267374 5.131353 1.400408 23 O 4.576159 5.154466 5.193751 6.100379 2.272435 16 17 18 19 20 16 C 0.000000 17 C 1.396945 0.000000 18 H 1.080221 2.216440 0.000000 19 H 2.214729 1.080125 2.678876 0.000000 20 C 2.318009 1.479508 3.315588 2.219727 0.000000 21 O 3.494346 2.437673 4.460235 2.816276 1.202137 22 C 1.479738 2.316576 2.215937 3.322820 2.276950 23 O 2.437658 3.493589 2.815058 4.470898 3.414556 21 22 23 21 O 0.000000 22 C 3.414447 0.000000 23 O 4.485649 1.202230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982711 -0.704670 1.482379 2 6 0 1.337883 -1.392997 0.180849 3 6 0 1.483432 1.331831 0.017641 4 6 0 1.096830 0.847070 1.399400 5 1 0 -0.004167 -1.020482 1.832086 6 1 0 1.690332 -1.078099 2.234247 7 1 0 0.182503 1.339120 1.742349 8 1 0 1.888108 1.186760 2.080670 9 1 0 1.409537 2.402812 -0.155555 10 1 0 1.155466 -2.464483 0.144269 11 6 0 2.365839 0.571663 -0.742514 12 1 0 2.928983 1.026675 -1.554207 13 6 0 2.296781 -0.826710 -0.653508 14 1 0 2.809387 -1.436900 -1.393720 15 8 0 -2.039299 0.048677 0.405948 16 6 0 -0.398275 0.681944 -1.125233 17 6 0 -0.433325 -0.714335 -1.100150 18 1 0 -0.107558 1.302162 -1.960512 19 1 0 -0.148248 -1.375830 -1.905026 20 6 0 -1.524574 -1.111924 -0.183611 21 8 0 -1.952066 -2.200559 0.094343 22 6 0 -1.451054 1.163750 -0.203743 23 8 0 -1.801364 2.282449 0.063002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967639 0.8564957 0.6599283 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0428025965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999494 -0.024003 0.000183 -0.020862 Ang= -3.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679218493 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008784 -0.000075469 -0.000065431 2 6 0.000123592 -0.000530517 0.000279182 3 6 -0.000281607 0.000197932 0.000029124 4 6 0.000067293 -0.000039452 -0.000099864 5 1 -0.000076636 0.000099718 0.000122011 6 1 0.000064007 -0.000048299 -0.000076397 7 1 0.000097782 -0.000002926 -0.000062348 8 1 -0.000092914 0.000143269 -0.000117468 9 1 -0.000221453 -0.000006736 0.000210628 10 1 0.000253119 0.000048440 -0.000010719 11 6 0.000439310 0.000344308 0.000078357 12 1 -0.000267705 0.000503889 -0.000216341 13 6 0.000012498 -0.000376506 -0.000032773 14 1 -0.000094165 -0.000300953 -0.000108753 15 8 0.000033197 0.000079135 0.000041201 16 6 0.000357480 0.000851934 0.000054896 17 6 -0.000441878 -0.000324080 -0.000135309 18 1 0.000145003 -0.000173903 0.000193850 19 1 -0.000178837 -0.000267133 -0.000167590 20 6 0.000095230 -0.000242974 0.000075313 21 8 -0.000016215 0.000087124 0.000076749 22 6 -0.000100871 0.000033361 0.000065326 23 8 0.000092553 -0.000000163 -0.000133642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851934 RMS 0.000217289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928499 RMS 0.000142027 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 29 30 34 35 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02553 0.00047 0.00288 0.00502 0.01050 Eigenvalues --- 0.01240 0.01471 0.01735 0.01946 0.02404 Eigenvalues --- 0.02493 0.02817 0.03014 0.03208 0.03595 Eigenvalues --- 0.03724 0.03998 0.04092 0.04293 0.04393 Eigenvalues --- 0.04657 0.04708 0.04936 0.05525 0.06288 Eigenvalues --- 0.06603 0.07041 0.07164 0.08122 0.08610 Eigenvalues --- 0.09668 0.10331 0.10746 0.11307 0.12187 Eigenvalues --- 0.13928 0.16249 0.17550 0.19500 0.20056 Eigenvalues --- 0.21929 0.24287 0.24774 0.25890 0.26522 Eigenvalues --- 0.27424 0.27974 0.28651 0.28957 0.29050 Eigenvalues --- 0.29286 0.29450 0.29497 0.29534 0.29867 Eigenvalues --- 0.29997 0.31132 0.36827 0.38864 0.39906 Eigenvalues --- 0.42264 0.75053 0.76058 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D44 D37 1 -0.57981 -0.53749 -0.15105 0.14624 -0.13693 D71 D19 D39 D43 D80 1 0.13565 -0.13383 -0.13041 0.12933 -0.12838 RFO step: Lambda0=1.759961791D-06 Lambda=-4.28091711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07235609 RMS(Int)= 0.00195673 Iteration 2 RMS(Cart)= 0.00256517 RMS(Int)= 0.00053241 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00053241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86212 0.00015 0.00000 0.00182 0.00167 2.86380 R2 2.94446 0.00023 0.00000 0.00237 0.00225 2.94671 R3 2.06661 -0.00008 0.00000 -0.00104 -0.00104 2.06557 R4 2.07481 -0.00007 0.00000 -0.00065 -0.00065 2.07417 R5 2.05511 0.00000 0.00000 -0.00053 -0.00053 2.05458 R6 2.62958 0.00005 0.00000 0.00226 0.00265 2.63223 R7 4.32525 -0.00001 0.00000 -0.03150 -0.03153 4.29372 R8 2.86199 -0.00009 0.00000 -0.00220 -0.00214 2.85985 R9 2.05491 -0.00002 0.00000 0.00004 0.00004 2.05495 R10 2.62824 0.00012 0.00000 0.00492 0.00494 2.63318 R11 4.33787 -0.00004 0.00000 -0.01742 -0.01757 4.32030 R12 2.06640 -0.00003 0.00000 -0.00051 -0.00051 2.06588 R13 2.07495 -0.00004 0.00000 -0.00047 -0.00047 2.07448 R14 2.05539 0.00006 0.00000 0.00060 0.00060 2.05599 R15 2.65110 0.00093 0.00000 0.00255 0.00299 2.65409 R16 2.05538 0.00000 0.00000 0.00003 0.00003 2.05542 R17 2.64529 0.00008 0.00000 0.00140 0.00150 2.64679 R18 2.64639 0.00003 0.00000 0.00012 0.00011 2.64650 R19 2.63984 0.00056 0.00000 0.00998 0.00959 2.64943 R20 2.04132 -0.00004 0.00000 -0.00080 -0.00080 2.04052 R21 2.79630 0.00000 0.00000 -0.00140 -0.00150 2.79480 R22 2.04114 -0.00004 0.00000 -0.00055 -0.00055 2.04059 R23 2.79587 -0.00013 0.00000 -0.00185 -0.00179 2.79408 R24 2.27171 -0.00010 0.00000 -0.00069 -0.00069 2.27102 R25 2.27188 -0.00002 0.00000 -0.00044 -0.00044 2.27145 A1 1.97106 0.00011 0.00000 0.00073 -0.00113 1.96994 A2 1.93389 0.00003 0.00000 0.00572 0.00633 1.94022 A3 1.85747 -0.00006 0.00000 -0.00491 -0.00434 1.85313 A4 1.95058 -0.00011 0.00000 -0.00737 -0.00700 1.94358 A5 1.90497 0.00003 0.00000 0.00245 0.00318 1.90815 A6 1.83838 -0.00001 0.00000 0.00369 0.00341 1.84179 A7 2.02344 0.00011 0.00000 0.00899 0.00924 2.03267 A8 2.08508 -0.00001 0.00000 -0.00910 -0.00938 2.07570 A9 1.73628 -0.00013 0.00000 0.00228 0.00167 1.73795 A10 2.09022 -0.00004 0.00000 -0.00513 -0.00507 2.08515 A11 1.71480 0.00001 0.00000 -0.00181 -0.00114 1.71367 A12 1.64788 -0.00001 0.00000 0.01104 0.01081 1.65869 A13 2.02997 -0.00004 0.00000 -0.00484 -0.00470 2.02527 A14 2.07792 0.00009 0.00000 0.01500 0.01461 2.09253 A15 1.72578 -0.00004 0.00000 -0.00106 -0.00146 1.72433 A16 2.08791 -0.00004 0.00000 -0.00519 -0.00491 2.08300 A17 1.71513 0.00009 0.00000 0.00935 0.01001 1.72514 A18 1.66416 -0.00009 0.00000 -0.01914 -0.01950 1.64466 A19 1.96714 0.00007 0.00000 0.00246 0.00091 1.96805 A20 1.95001 0.00001 0.00000 -0.00132 -0.00114 1.94887 A21 1.90481 0.00003 0.00000 0.00541 0.00613 1.91094 A22 1.93430 -0.00004 0.00000 -0.00247 -0.00190 1.93240 A23 1.85782 -0.00007 0.00000 0.00338 0.00377 1.86159 A24 1.84291 -0.00001 0.00000 -0.00770 -0.00793 1.83498 A25 2.10334 -0.00058 0.00000 -0.03010 -0.02973 2.07361 A26 2.07019 -0.00008 0.00000 -0.00006 -0.00080 2.06939 A27 2.08268 0.00065 0.00000 0.03017 0.03049 2.11318 A28 2.06872 -0.00004 0.00000 -0.00031 -0.00072 2.06801 A29 2.09963 -0.00032 0.00000 -0.01463 -0.01450 2.08513 A30 2.08613 0.00036 0.00000 0.01840 0.01852 2.10465 A31 1.89901 0.00014 0.00000 0.00101 0.00096 1.89997 A32 1.86984 0.00005 0.00000 -0.00711 -0.00937 1.86047 A33 1.57261 0.00004 0.00000 0.03176 0.03286 1.60548 A34 1.75278 -0.00004 0.00000 -0.02838 -0.02770 1.72508 A35 2.20747 0.00004 0.00000 -0.00398 -0.00389 2.20357 A36 1.87173 -0.00014 0.00000 -0.00226 -0.00223 1.86950 A37 2.07837 0.00008 0.00000 0.00590 0.00594 2.08431 A38 1.86189 0.00001 0.00000 0.01449 0.01222 1.87412 A39 1.60202 -0.00007 0.00000 -0.02112 -0.02034 1.58168 A40 1.71568 0.00001 0.00000 0.02466 0.02575 1.74143 A41 2.20450 0.00007 0.00000 0.00093 0.00128 2.20578 A42 1.87364 0.00006 0.00000 0.00031 0.00009 1.87373 A43 2.08485 -0.00011 0.00000 -0.00887 -0.00895 2.07591 A44 1.88527 -0.00007 0.00000 -0.00067 -0.00078 1.88449 A45 2.12079 0.00004 0.00000 0.00034 0.00037 2.12116 A46 2.27691 0.00004 0.00000 0.00044 0.00050 2.27741 A47 1.88674 0.00001 0.00000 -0.00023 -0.00061 1.88613 A48 2.11991 0.00002 0.00000 -0.00007 0.00011 2.12002 A49 2.27635 -0.00002 0.00000 0.00039 0.00057 2.27693 D1 -3.01218 0.00006 0.00000 0.06066 0.06098 -2.95120 D2 0.55997 -0.00005 0.00000 0.07439 0.07446 0.63443 D3 -1.19592 0.00004 0.00000 0.06247 0.06333 -1.13259 D4 -0.80863 0.00003 0.00000 0.05597 0.05581 -0.75282 D5 2.76352 -0.00009 0.00000 0.06970 0.06930 2.83282 D6 1.00763 0.00000 0.00000 0.05777 0.05816 1.06579 D7 1.18120 0.00000 0.00000 0.06044 0.06056 1.24176 D8 -1.52983 -0.00012 0.00000 0.07417 0.07404 -1.45579 D9 2.99746 -0.00003 0.00000 0.06224 0.06290 3.06037 D10 0.04115 -0.00006 0.00000 -0.10478 -0.10481 -0.06366 D11 2.23273 -0.00004 0.00000 -0.10721 -0.10756 2.12518 D12 -2.01900 -0.00003 0.00000 -0.11408 -0.11417 -2.13318 D13 -2.15346 -0.00009 0.00000 -0.10711 -0.10679 -2.26024 D14 0.03813 -0.00008 0.00000 -0.10954 -0.10953 -0.07140 D15 2.06958 -0.00007 0.00000 -0.11641 -0.11615 1.95343 D16 2.10340 -0.00004 0.00000 -0.10884 -0.10882 1.99458 D17 -1.98820 -0.00002 0.00000 -0.11126 -0.11157 -2.09977 D18 0.04325 -0.00001 0.00000 -0.11814 -0.11818 -0.07494 D19 -0.62153 0.00017 0.00000 -0.00524 -0.00511 -0.62664 D20 2.77635 0.00012 0.00000 -0.02313 -0.02266 2.75368 D21 2.96719 0.00001 0.00000 0.00559 0.00530 2.97248 D22 0.08188 -0.00004 0.00000 -0.01230 -0.01226 0.06962 D23 1.18484 0.00001 0.00000 0.00209 0.00120 1.18605 D24 -1.70047 -0.00004 0.00000 -0.01580 -0.01635 -1.71682 D25 1.03764 0.00006 0.00000 0.08415 0.08388 1.12153 D26 -2.99603 0.00010 0.00000 0.08058 0.08027 -2.91575 D27 -0.89964 -0.00002 0.00000 0.07058 0.07015 -0.82949 D28 3.10029 0.00014 0.00000 0.09364 0.09366 -3.08924 D29 -0.93338 0.00019 0.00000 0.09007 0.09005 -0.84333 D30 1.16300 0.00006 0.00000 0.08008 0.07993 1.24293 D31 -1.07195 0.00010 0.00000 0.09044 0.09060 -0.98135 D32 1.17756 0.00015 0.00000 0.08687 0.08699 1.26455 D33 -3.00924 0.00002 0.00000 0.07687 0.07687 -2.93237 D34 2.95948 0.00009 0.00000 0.07104 0.07059 3.03007 D35 0.75941 0.00005 0.00000 0.07286 0.07292 0.83233 D36 -1.23615 0.00012 0.00000 0.08130 0.08114 -1.15501 D37 -0.62012 0.00011 0.00000 0.08131 0.08121 -0.53892 D38 -2.82019 0.00007 0.00000 0.08313 0.08353 -2.73666 D39 1.46743 0.00014 0.00000 0.09157 0.09176 1.55919 D40 1.14668 0.00001 0.00000 0.06223 0.06121 1.20788 D41 -1.05339 -0.00003 0.00000 0.06405 0.06353 -0.98985 D42 -3.04895 0.00004 0.00000 0.07249 0.07176 -2.97719 D43 -2.76510 -0.00004 0.00000 -0.00858 -0.00900 -2.77410 D44 0.62555 -0.00012 0.00000 -0.01306 -0.01326 0.61228 D45 -0.07621 -0.00002 0.00000 0.00236 0.00225 -0.07396 D46 -2.96874 -0.00009 0.00000 -0.00212 -0.00202 -2.97076 D47 1.71584 0.00003 0.00000 0.00059 0.00123 1.71707 D48 -1.17670 -0.00004 0.00000 -0.00389 -0.00303 -1.17973 D49 -1.14708 0.00020 0.00000 0.08504 0.08511 -1.06198 D50 2.89313 0.00013 0.00000 0.07852 0.07855 2.97168 D51 0.80501 0.00004 0.00000 0.06876 0.06900 0.87400 D52 3.06919 0.00022 0.00000 0.08795 0.08780 -3.12619 D53 0.82622 0.00015 0.00000 0.08143 0.08125 0.90747 D54 -1.26190 0.00006 0.00000 0.07167 0.07169 -1.19021 D55 0.95697 0.00026 0.00000 0.09577 0.09537 1.05233 D56 -1.28601 0.00019 0.00000 0.08925 0.08881 -1.19720 D57 2.90906 0.00010 0.00000 0.07949 0.07926 2.98831 D58 0.01221 -0.00001 0.00000 -0.02325 -0.02335 -0.01114 D59 2.89955 -0.00006 0.00000 -0.01044 -0.01059 2.88896 D60 -2.88333 0.00010 0.00000 -0.01897 -0.01885 -2.90218 D61 0.00401 0.00004 0.00000 -0.00615 -0.00608 -0.00207 D62 0.12467 -0.00002 0.00000 0.00810 0.00759 0.13226 D63 -3.03712 -0.00001 0.00000 0.01333 0.01261 -3.02451 D64 -0.11324 -0.00002 0.00000 -0.02867 -0.02824 -0.14148 D65 3.04693 -0.00005 0.00000 -0.03306 -0.03245 3.01448 D66 0.06285 -0.00019 0.00000 -0.10274 -0.10314 -0.04029 D67 -1.77159 -0.00013 0.00000 -0.08710 -0.08678 -1.85836 D68 1.88789 -0.00014 0.00000 -0.06924 -0.06917 1.81872 D69 1.86603 -0.00008 0.00000 -0.06814 -0.06893 1.79711 D70 0.03160 -0.00002 0.00000 -0.05249 -0.05256 -0.02096 D71 -2.59211 -0.00004 0.00000 -0.03463 -0.03496 -2.62707 D72 -1.80634 -0.00010 0.00000 -0.06682 -0.06731 -1.87366 D73 2.64241 -0.00004 0.00000 -0.05117 -0.05095 2.59146 D74 0.01870 -0.00006 0.00000 -0.03331 -0.03335 -0.01464 D75 -1.89385 0.00006 0.00000 0.05907 0.06056 -1.83329 D76 1.22692 0.00009 0.00000 0.06399 0.06527 1.29219 D77 0.05677 0.00004 0.00000 0.03899 0.03868 0.09546 D78 -3.10564 0.00008 0.00000 0.04390 0.04339 -3.06225 D79 2.71388 0.00002 0.00000 0.03690 0.03687 2.75075 D80 -0.44853 0.00005 0.00000 0.04181 0.04158 -0.40695 D81 1.83972 0.00009 0.00000 0.04217 0.04069 1.88041 D82 -1.27924 0.00008 0.00000 0.03632 0.03507 -1.24418 D83 -0.08807 0.00006 0.00000 0.01684 0.01716 -0.07092 D84 3.07615 0.00004 0.00000 0.01098 0.01153 3.08768 D85 -2.75376 -0.00001 0.00000 0.03006 0.02990 -2.72387 D86 0.41046 -0.00003 0.00000 0.02421 0.02427 0.43473 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.290989 0.001800 NO RMS Displacement 0.072311 0.001200 NO Predicted change in Energy=-2.966181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311635 1.180104 1.267913 2 6 0 0.150162 0.836895 1.063068 3 6 0 -0.322419 3.530988 1.061513 4 6 0 -1.586889 2.714099 1.216737 5 1 0 -1.946916 0.637911 0.562783 6 1 0 -1.579786 0.795805 2.260454 7 1 0 -2.309860 2.968568 0.437197 8 1 0 -2.054708 3.033812 2.156962 9 1 0 -0.459622 4.599263 0.911612 10 1 0 0.383707 -0.213045 0.904404 11 6 0 0.875686 3.065161 1.599254 12 1 0 1.675408 3.777016 1.792669 13 6 0 1.121573 1.682377 1.593860 14 1 0 2.121235 1.297249 1.782016 15 8 0 -1.703789 1.956993 -1.968286 16 6 0 0.213865 2.941418 -1.081275 17 6 0 0.410289 1.553231 -1.077447 18 1 0 0.984992 3.695321 -1.135657 19 1 0 1.357981 1.040234 -1.146433 20 6 0 -0.783427 0.937141 -1.695204 21 8 0 -1.027689 -0.213016 -1.943669 22 6 0 -1.095464 3.193949 -1.720929 23 8 0 -1.638655 4.228133 -2.004135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515455 0.000000 3 C 2.558868 2.735229 0.000000 4 C 1.559334 2.562198 1.513370 0.000000 5 H 1.093053 2.165090 3.355238 2.206317 0.000000 6 H 1.097601 2.104315 3.240318 2.183861 1.744076 7 H 2.210237 3.314734 2.157779 1.093218 2.362089 8 H 2.186046 3.299167 2.109033 1.097768 2.879821 9 H 3.541683 3.814471 1.087430 2.217583 4.245708 10 H 2.224227 1.087239 3.813277 3.542453 2.504522 11 C 2.906475 2.403966 1.393418 2.516712 3.864310 12 H 3.992711 3.391608 2.141596 3.479091 4.948518 13 C 2.505797 1.392917 2.405384 2.922745 3.401419 14 H 3.473128 2.148009 3.388238 4.009637 4.297802 15 O 3.351168 3.725703 3.683114 3.275858 2.864507 16 C 3.308785 3.005209 2.286206 2.928353 3.560625 17 C 2.933421 2.272137 3.003920 3.255705 3.014064 18 H 4.168687 3.701612 2.562008 3.620929 4.563829 19 H 3.602149 2.526275 3.728623 4.130213 3.742409 20 C 3.019619 2.913709 3.813143 3.504644 2.557685 21 O 3.512217 3.395602 4.852432 4.343832 2.802028 22 C 3.610467 3.854598 2.907435 3.016892 3.531805 23 O 4.483717 4.910000 3.408327 3.559353 4.424228 6 7 8 9 10 6 H 0.000000 7 H 2.928853 0.000000 8 H 2.290183 1.739814 0.000000 9 H 4.188130 2.511497 2.558483 0.000000 10 H 2.590744 4.194788 4.249335 4.885648 0.000000 11 C 3.408299 3.392258 2.983158 2.146943 3.386959 12 H 4.438776 4.286404 3.820841 2.451674 4.286967 13 C 2.920222 3.842771 3.497459 3.387309 2.147654 14 H 3.765356 4.923053 4.538142 4.280388 2.463776 15 O 4.387024 2.678983 4.277891 4.101627 4.161617 16 C 4.357521 2.945451 3.954888 2.678363 3.731274 17 C 3.959252 3.420020 4.327786 3.740509 2.654839 18 H 5.149645 3.722645 4.529759 2.663706 4.449574 19 H 4.505230 4.436149 5.151041 4.495099 2.593424 20 C 4.037499 3.317202 4.566330 4.506825 3.072962 21 O 4.358576 4.175520 5.330276 5.624354 3.178610 22 C 4.673015 2.486576 3.997979 3.051142 4.548398 23 O 5.474584 2.827918 4.349050 3.166929 5.680987 11 12 13 14 15 11 C 0.000000 12 H 1.087981 0.000000 13 C 1.404487 2.175724 0.000000 14 H 2.170324 2.519547 1.087681 0.000000 15 O 4.539721 5.373662 4.554884 5.397299 0.000000 16 C 2.763793 3.330749 3.092809 3.813108 2.330939 17 C 3.109221 3.844908 2.767397 3.342065 2.329365 18 H 2.808698 3.009725 3.394240 3.943934 3.308262 19 H 3.445538 4.028531 2.824437 3.037175 3.300050 20 C 4.258471 5.126014 3.873286 4.545085 1.400621 21 O 5.188601 6.098140 4.552576 5.106599 2.273029 22 C 3.863370 4.512546 4.264730 5.120082 1.400466 23 O 4.545198 5.059867 5.200510 6.087840 2.272356 16 17 18 19 20 16 C 0.000000 17 C 1.402020 0.000000 18 H 1.079798 2.218607 0.000000 19 H 2.219854 1.079836 2.681180 0.000000 20 C 2.321341 1.478563 3.323846 2.213008 0.000000 21 O 3.497947 2.436750 4.469772 2.810274 1.201774 22 C 1.478942 2.318040 2.218606 3.314804 2.278422 23 O 2.437034 3.494570 2.814546 4.458496 3.414305 21 22 23 21 O 0.000000 22 C 3.414911 0.000000 23 O 4.483385 1.201998 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078541 -0.819216 1.417879 2 6 0 1.449166 -1.340795 0.044126 3 6 0 1.362112 1.390621 0.159303 4 6 0 0.980310 0.736170 1.469345 5 1 0 0.161692 -1.288347 1.784032 6 1 0 1.872303 -1.155779 2.097140 7 1 0 -0.009932 1.067482 1.793038 8 1 0 1.673798 1.122039 2.227814 9 1 0 1.209931 2.465748 0.100583 10 1 0 1.355931 -2.413248 -0.108328 11 6 0 2.308010 0.788594 -0.668014 12 1 0 2.824822 1.399792 -1.404930 13 6 0 2.348299 -0.613829 -0.732597 14 1 0 2.898078 -1.115799 -1.525579 15 8 0 -2.022321 -0.039757 0.414175 16 6 0 -0.420451 0.713920 -1.102156 17 6 0 -0.391223 -0.687713 -1.117365 18 1 0 -0.141156 1.367319 -1.915192 19 1 0 -0.102951 -1.313376 -1.948924 20 6 0 -1.448820 -1.160940 -0.198837 21 8 0 -1.815177 -2.275614 0.061055 22 6 0 -1.511419 1.116599 -0.188423 23 8 0 -1.946209 2.205834 0.074869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962303 0.8608503 0.6623441 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8041299846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999154 -0.029143 0.000968 -0.028990 Ang= -4.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679080505 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305969 0.000574294 0.000284938 2 6 -0.000641231 0.001843949 -0.001538676 3 6 0.000569263 -0.001144968 -0.001268296 4 6 0.000076328 -0.000585427 0.000393927 5 1 0.000368024 -0.000441698 -0.000462549 6 1 -0.000302743 0.000116252 0.000287427 7 1 -0.000296754 -0.000056014 0.000223772 8 1 0.000273743 -0.000434856 0.000441360 9 1 -0.000037112 0.000042693 -0.000276060 10 1 -0.000473640 -0.000203297 0.000451238 11 6 -0.001046890 -0.000241519 0.000237571 12 1 0.001498475 -0.002261047 0.000510598 13 6 0.000019803 0.001166044 0.000711096 14 1 0.000606490 0.001662952 0.000126461 15 8 -0.000260609 -0.000278940 -0.000561072 16 6 -0.000925176 -0.002331521 0.000070353 17 6 0.000557663 0.001018784 0.001581644 18 1 0.000030785 0.000230307 -0.000233277 19 1 0.000469110 0.000294291 -0.000300527 20 6 -0.000408476 0.001295733 -0.000595252 21 8 -0.000189813 -0.000520060 0.000143383 22 6 0.000817267 0.000088170 -0.000684016 23 8 -0.000398539 0.000165881 0.000455955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331521 RMS 0.000773982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003402287 RMS 0.000537615 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 22 27 28 30 31 33 35 36 37 38 39 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02708 0.00148 0.00289 0.00314 0.01019 Eigenvalues --- 0.01244 0.01489 0.01730 0.01982 0.02390 Eigenvalues --- 0.02505 0.02822 0.03039 0.03216 0.03609 Eigenvalues --- 0.03723 0.04001 0.04088 0.04285 0.04388 Eigenvalues --- 0.04653 0.04700 0.04909 0.05530 0.06380 Eigenvalues --- 0.06627 0.07047 0.07178 0.08182 0.08891 Eigenvalues --- 0.09848 0.10347 0.10785 0.11315 0.12212 Eigenvalues --- 0.13938 0.16305 0.17560 0.19491 0.20049 Eigenvalues --- 0.21927 0.24282 0.24770 0.25881 0.26541 Eigenvalues --- 0.27429 0.27988 0.28651 0.28959 0.29050 Eigenvalues --- 0.29286 0.29451 0.29498 0.29539 0.29869 Eigenvalues --- 0.29998 0.31181 0.36877 0.38837 0.39945 Eigenvalues --- 0.42189 0.75053 0.76059 Eigenvectors required to have negative eigenvalues: R11 R7 D71 D73 D2 1 -0.59212 -0.53569 0.14553 -0.14537 0.13502 D19 D44 D8 D80 D43 1 -0.13305 0.13070 0.12821 -0.12504 0.12077 RFO step: Lambda0=3.726675118D-05 Lambda=-4.74903133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02613505 RMS(Int)= 0.00032294 Iteration 2 RMS(Cart)= 0.00039884 RMS(Int)= 0.00007728 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86380 -0.00040 0.00000 -0.00176 -0.00180 2.86200 R2 2.94671 -0.00123 0.00000 -0.00252 -0.00255 2.94416 R3 2.06557 0.00031 0.00000 0.00095 0.00095 2.06652 R4 2.07417 0.00029 0.00000 0.00064 0.00064 2.07481 R5 2.05458 0.00003 0.00000 0.00042 0.00042 2.05500 R6 2.63223 0.00046 0.00000 -0.00267 -0.00261 2.62963 R7 4.29372 -0.00002 0.00000 0.02915 0.02915 4.32286 R8 2.85985 0.00042 0.00000 0.00200 0.00202 2.86187 R9 2.05495 0.00008 0.00000 0.00013 0.00013 2.05507 R10 2.63318 0.00028 0.00000 -0.00357 -0.00357 2.62961 R11 4.32030 -0.00001 0.00000 0.01189 0.01188 4.33218 R12 2.06588 0.00003 0.00000 0.00031 0.00031 2.06619 R13 2.07448 0.00013 0.00000 0.00033 0.00033 2.07481 R14 2.05599 -0.00029 0.00000 -0.00062 -0.00062 2.05537 R15 2.65409 -0.00340 0.00000 -0.00217 -0.00211 2.65199 R16 2.05542 -0.00001 0.00000 0.00003 0.00003 2.05545 R17 2.64679 -0.00024 0.00000 -0.00083 -0.00082 2.64597 R18 2.64650 -0.00002 0.00000 -0.00004 -0.00005 2.64644 R19 2.64943 -0.00172 0.00000 -0.00731 -0.00734 2.64209 R20 2.04052 0.00020 0.00000 0.00064 0.00064 2.04116 R21 2.79480 0.00009 0.00000 0.00054 0.00053 2.79532 R22 2.04059 0.00029 0.00000 0.00064 0.00064 2.04123 R23 2.79408 0.00070 0.00000 0.00220 0.00222 2.79630 R24 2.27102 0.00051 0.00000 0.00068 0.00068 2.27171 R25 2.27145 0.00021 0.00000 0.00027 0.00027 2.27172 A1 1.96994 -0.00035 0.00000 0.00006 -0.00035 1.96959 A2 1.94022 -0.00023 0.00000 -0.00600 -0.00586 1.93436 A3 1.85313 0.00023 0.00000 0.00336 0.00348 1.85661 A4 1.94358 0.00044 0.00000 0.00574 0.00584 1.94942 A5 1.90815 -0.00009 0.00000 -0.00273 -0.00259 1.90556 A6 1.84179 0.00002 0.00000 -0.00060 -0.00065 1.84113 A7 2.03267 -0.00042 0.00000 -0.00593 -0.00586 2.02681 A8 2.07570 0.00015 0.00000 0.00592 0.00582 2.08152 A9 1.73795 0.00039 0.00000 -0.00590 -0.00600 1.73195 A10 2.08515 0.00007 0.00000 0.00277 0.00279 2.08793 A11 1.71367 0.00004 0.00000 0.00236 0.00240 1.71606 A12 1.65869 0.00004 0.00000 -0.00244 -0.00240 1.65629 A13 2.02527 0.00002 0.00000 0.00070 0.00075 2.02602 A14 2.09253 -0.00021 0.00000 -0.00775 -0.00786 2.08467 A15 1.72433 0.00025 0.00000 0.00401 0.00397 1.72830 A16 2.08300 0.00009 0.00000 0.00474 0.00479 2.08779 A17 1.72514 -0.00024 0.00000 -0.00724 -0.00719 1.71795 A18 1.64466 0.00023 0.00000 0.00837 0.00838 1.65304 A19 1.96805 -0.00017 0.00000 0.00180 0.00146 1.96951 A20 1.94887 -0.00005 0.00000 0.00022 0.00029 1.94915 A21 1.91094 -0.00019 0.00000 -0.00467 -0.00453 1.90641 A22 1.93240 0.00010 0.00000 0.00080 0.00093 1.93333 A23 1.86159 0.00028 0.00000 -0.00253 -0.00244 1.85915 A24 1.83498 0.00005 0.00000 0.00427 0.00422 1.83919 A25 2.07361 0.00268 0.00000 0.02369 0.02374 2.09735 A26 2.06939 0.00014 0.00000 0.00033 0.00021 2.06960 A27 2.11318 -0.00282 0.00000 -0.02494 -0.02486 2.08831 A28 2.06801 0.00005 0.00000 0.00116 0.00108 2.06909 A29 2.08513 0.00175 0.00000 0.01290 0.01291 2.09804 A30 2.10465 -0.00181 0.00000 -0.01626 -0.01623 2.08842 A31 1.89997 -0.00062 0.00000 -0.00077 -0.00081 1.89916 A32 1.86047 -0.00022 0.00000 0.00466 0.00442 1.86490 A33 1.60548 -0.00008 0.00000 -0.01565 -0.01552 1.58995 A34 1.72508 0.00030 0.00000 0.00849 0.00851 1.73359 A35 2.20357 -0.00008 0.00000 0.00209 0.00210 2.20567 A36 1.86950 0.00042 0.00000 0.00334 0.00333 1.87283 A37 2.08431 -0.00034 0.00000 -0.00320 -0.00319 2.08112 A38 1.87412 0.00002 0.00000 -0.00523 -0.00546 1.86866 A39 1.58168 0.00005 0.00000 0.00445 0.00450 1.58618 A40 1.74143 0.00032 0.00000 -0.00407 -0.00394 1.73749 A41 2.20578 -0.00010 0.00000 -0.00057 -0.00051 2.20527 A42 1.87373 -0.00030 0.00000 -0.00151 -0.00155 1.87218 A43 2.07591 0.00022 0.00000 0.00456 0.00455 2.08046 A44 1.88449 0.00037 0.00000 0.00161 0.00159 1.88608 A45 2.12116 -0.00016 0.00000 -0.00064 -0.00064 2.12053 A46 2.27741 -0.00021 0.00000 -0.00102 -0.00101 2.27640 A47 1.88613 0.00014 0.00000 -0.00019 -0.00026 1.88587 A48 2.12002 -0.00013 0.00000 0.00016 0.00019 2.12020 A49 2.27693 -0.00001 0.00000 -0.00004 -0.00001 2.27692 D1 -2.95120 -0.00023 0.00000 -0.02951 -0.02947 -2.98067 D2 0.63443 0.00023 0.00000 -0.03657 -0.03654 0.59789 D3 -1.13259 -0.00009 0.00000 -0.03184 -0.03174 -1.16433 D4 -0.75282 -0.00010 0.00000 -0.02658 -0.02662 -0.77943 D5 2.83282 0.00036 0.00000 -0.03364 -0.03369 2.79912 D6 1.06579 0.00004 0.00000 -0.02892 -0.02889 1.03691 D7 1.24176 -0.00007 0.00000 -0.02837 -0.02835 1.21341 D8 -1.45579 0.00039 0.00000 -0.03543 -0.03543 -1.49122 D9 3.06037 0.00007 0.00000 -0.03071 -0.03062 3.02975 D10 -0.06366 0.00016 0.00000 0.05000 0.04999 -0.01367 D11 2.12518 0.00012 0.00000 0.05267 0.05261 2.17779 D12 -2.13318 0.00004 0.00000 0.05517 0.05516 -2.07801 D13 -2.26024 0.00040 0.00000 0.05338 0.05344 -2.20680 D14 -0.07140 0.00035 0.00000 0.05605 0.05606 -0.01535 D15 1.95343 0.00027 0.00000 0.05855 0.05861 2.01203 D16 1.99458 0.00018 0.00000 0.05243 0.05241 2.04699 D17 -2.09977 0.00014 0.00000 0.05510 0.05503 -2.04474 D18 -0.07494 0.00006 0.00000 0.05759 0.05758 -0.01736 D19 -0.62664 -0.00049 0.00000 0.00432 0.00438 -0.62226 D20 2.75368 -0.00021 0.00000 0.01675 0.01685 2.77054 D21 2.97248 0.00011 0.00000 -0.00076 -0.00078 2.97170 D22 0.06962 0.00039 0.00000 0.01167 0.01170 0.08132 D23 1.18605 0.00002 0.00000 -0.00265 -0.00274 1.18331 D24 -1.71682 0.00030 0.00000 0.00978 0.00974 -1.70708 D25 1.12153 0.00016 0.00000 -0.02239 -0.02248 1.09905 D26 -2.91575 0.00008 0.00000 -0.02258 -0.02265 -2.93840 D27 -0.82949 0.00036 0.00000 -0.01746 -0.01753 -0.84702 D28 -3.08924 -0.00017 0.00000 -0.02947 -0.02950 -3.11873 D29 -0.84333 -0.00025 0.00000 -0.02965 -0.02967 -0.87300 D30 1.24293 0.00003 0.00000 -0.02454 -0.02455 1.21838 D31 -0.98135 -0.00007 0.00000 -0.02672 -0.02671 -1.00807 D32 1.26455 -0.00016 0.00000 -0.02690 -0.02688 1.23767 D33 -2.93237 0.00012 0.00000 -0.02178 -0.02177 -2.95414 D34 3.03007 -0.00013 0.00000 -0.03401 -0.03409 2.99597 D35 0.83233 -0.00001 0.00000 -0.03634 -0.03633 0.79600 D36 -1.15501 -0.00027 0.00000 -0.04038 -0.04043 -1.19543 D37 -0.53892 -0.00036 0.00000 -0.03842 -0.03844 -0.57736 D38 -2.73666 -0.00024 0.00000 -0.04074 -0.04068 -2.77733 D39 1.55919 -0.00050 0.00000 -0.04478 -0.04477 1.51442 D40 1.20788 0.00001 0.00000 -0.02808 -0.02821 1.17968 D41 -0.98985 0.00013 0.00000 -0.03040 -0.03045 -1.02030 D42 -2.97719 -0.00014 0.00000 -0.03444 -0.03454 -3.01173 D43 -2.77410 -0.00003 0.00000 -0.00055 -0.00064 -2.77474 D44 0.61228 0.00038 0.00000 0.00712 0.00706 0.61934 D45 -0.07396 -0.00028 0.00000 -0.00621 -0.00628 -0.08024 D46 -2.97076 0.00013 0.00000 0.00145 0.00142 -2.96934 D47 1.71707 -0.00042 0.00000 -0.00873 -0.00868 1.70839 D48 -1.17973 -0.00001 0.00000 -0.00106 -0.00098 -1.18071 D49 -1.06198 -0.00021 0.00000 -0.02424 -0.02422 -1.08619 D50 2.97168 -0.00003 0.00000 -0.02139 -0.02138 2.95029 D51 0.87400 0.00029 0.00000 -0.01611 -0.01607 0.85793 D52 -3.12619 -0.00024 0.00000 -0.02414 -0.02415 3.13284 D53 0.90747 -0.00006 0.00000 -0.02129 -0.02132 0.88615 D54 -1.19021 0.00027 0.00000 -0.01600 -0.01601 -1.20622 D55 1.05233 -0.00034 0.00000 -0.02960 -0.02965 1.02269 D56 -1.19720 -0.00016 0.00000 -0.02675 -0.02681 -1.22401 D57 2.98831 0.00017 0.00000 -0.02146 -0.02150 2.96681 D58 -0.01114 -0.00004 0.00000 0.00848 0.00845 -0.00269 D59 2.88896 0.00019 0.00000 0.00006 0.00015 2.88911 D60 -2.90218 -0.00043 0.00000 0.00915 0.00905 -2.89313 D61 -0.00207 -0.00020 0.00000 0.00074 0.00075 -0.00133 D62 0.13226 -0.00005 0.00000 -0.01071 -0.01077 0.12149 D63 -3.02451 -0.00009 0.00000 -0.01368 -0.01375 -3.03826 D64 -0.14148 0.00012 0.00000 0.01832 0.01834 -0.12314 D65 3.01448 0.00028 0.00000 0.02275 0.02278 3.03726 D66 -0.04029 0.00025 0.00000 0.03203 0.03194 -0.00836 D67 -1.85836 0.00022 0.00000 0.03074 0.03075 -1.82762 D68 1.81872 0.00049 0.00000 0.02461 0.02459 1.84330 D69 1.79711 -0.00009 0.00000 0.01603 0.01592 1.81302 D70 -0.02096 -0.00012 0.00000 0.01474 0.01472 -0.00624 D71 -2.62707 0.00015 0.00000 0.00861 0.00856 -2.61850 D72 -1.87366 -0.00016 0.00000 0.01938 0.01930 -1.85435 D73 2.59146 -0.00020 0.00000 0.01809 0.01811 2.60957 D74 -0.01464 0.00008 0.00000 0.01196 0.01195 -0.00269 D75 -1.83329 -0.00007 0.00000 -0.02800 -0.02787 -1.86116 D76 1.29219 -0.00025 0.00000 -0.03296 -0.03284 1.25935 D77 0.09546 -0.00008 0.00000 -0.01873 -0.01877 0.07669 D78 -3.06225 -0.00026 0.00000 -0.02369 -0.02374 -3.08599 D79 2.75075 -0.00008 0.00000 -0.01394 -0.01396 2.73679 D80 -0.40695 -0.00025 0.00000 -0.01890 -0.01894 -0.42589 D81 1.88041 0.00000 0.00000 -0.00917 -0.00931 1.87110 D82 -1.24418 0.00005 0.00000 -0.00586 -0.00598 -1.25016 D83 -0.07092 -0.00005 0.00000 -0.00133 -0.00128 -0.07220 D84 3.08768 -0.00001 0.00000 0.00198 0.00205 3.08973 D85 -2.72387 0.00029 0.00000 -0.00526 -0.00528 -2.72915 D86 0.43473 0.00034 0.00000 -0.00195 -0.00195 0.43278 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.091902 0.001800 NO RMS Displacement 0.026130 0.001200 NO Predicted change in Energy=-2.353724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323663 1.194465 1.253129 2 6 0 0.137588 0.841026 1.069975 3 6 0 -0.311482 3.537978 1.062603 4 6 0 -1.580921 2.730988 1.238148 5 1 0 -1.944730 0.673452 0.519175 6 1 0 -1.620334 0.788552 2.229191 7 1 0 -2.324125 3.008748 0.485829 8 1 0 -2.013341 3.034631 2.200591 9 1 0 -0.441909 4.605857 0.903617 10 1 0 0.359885 -0.212309 0.916232 11 6 0 0.880727 3.063285 1.600797 12 1 0 1.704929 3.746945 1.791307 13 6 0 1.112115 1.679124 1.603142 14 1 0 2.114009 1.301253 1.794216 15 8 0 -1.695080 1.924935 -1.990086 16 6 0 0.201358 2.937866 -1.089693 17 6 0 0.421248 1.557143 -1.084010 18 1 0 0.957856 3.706795 -1.145874 19 1 0 1.379134 1.061112 -1.140420 20 6 0 -0.758775 0.921855 -1.711364 21 8 0 -0.982525 -0.232803 -1.960029 22 6 0 -1.114580 3.171239 -1.723677 23 8 0 -1.683344 4.197472 -1.985394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514503 0.000000 3 C 2.559857 2.734094 0.000000 4 C 1.557983 2.559983 1.514438 0.000000 5 H 1.093558 2.160442 3.341904 2.209692 0.000000 6 H 1.097942 2.106378 3.260885 2.181004 1.744315 7 H 2.209366 3.331708 2.159509 1.093383 2.366150 8 H 2.181639 3.273636 2.108246 1.097944 2.899489 9 H 3.540797 3.812800 1.087498 2.219097 4.227301 10 H 2.219650 1.087460 3.812718 3.540249 2.500696 11 C 2.910790 2.402595 1.391528 2.510308 3.855440 12 H 3.997144 3.379533 2.154203 3.483527 4.938086 13 C 2.508070 1.391538 2.402947 2.914118 3.395683 14 H 3.481632 2.154663 3.379528 4.000732 4.300375 15 O 3.345143 3.727936 3.719564 3.329302 2.815125 16 C 3.294534 3.010809 2.292491 2.939075 3.510231 17 C 2.939127 2.287561 3.011403 3.283140 2.991481 18 H 4.156001 3.714224 2.552859 3.616787 4.516477 19 H 3.612751 2.544744 3.721069 4.148252 3.735319 20 C 3.030122 2.923328 3.839149 3.556475 2.538405 21 O 3.532400 3.404216 4.879077 4.401190 2.809553 22 C 3.579487 3.847377 2.922810 3.030463 3.458103 23 O 4.431192 4.890482 3.406937 3.542922 4.331271 6 7 8 9 10 6 H 0.000000 7 H 2.909279 0.000000 8 H 2.280382 1.742890 0.000000 9 H 4.209234 2.503605 2.572992 0.000000 10 H 2.578150 4.214780 4.221896 4.884440 0.000000 11 C 3.438691 3.393700 2.955707 2.148244 3.386654 12 H 4.472271 4.299125 3.807944 2.476820 4.272071 13 C 2.941315 3.850199 3.458731 3.386752 2.148305 14 H 3.794388 4.931982 4.494970 4.271568 2.477635 15 O 4.370269 2.774978 4.346779 4.138997 4.151792 16 C 4.353516 2.977475 3.967395 2.677549 3.737976 17 C 3.966874 3.479745 4.347274 3.740369 2.671272 18 H 5.153084 3.731102 4.525334 2.639710 4.468694 19 H 4.519444 4.489109 5.154223 4.478783 2.624936 20 C 4.035843 3.410734 4.619649 4.528841 3.072782 21 O 4.358845 4.276653 5.389755 5.648483 3.174171 22 C 4.643076 2.524147 4.028190 3.068109 4.537793 23 O 5.421018 2.816134 4.357014 3.170856 5.660424 11 12 13 14 15 11 C 0.000000 12 H 1.087655 0.000000 13 C 1.403370 2.159333 0.000000 14 H 2.159434 2.479671 1.087698 0.000000 15 O 4.563448 5.401732 4.566405 5.405467 0.000000 16 C 2.777770 3.348954 3.108901 3.828010 2.330926 17 C 3.112519 3.835429 2.777222 3.348896 2.331327 18 H 2.822101 3.030967 3.419405 3.970825 3.305418 19 H 3.430944 3.989343 2.824954 3.034764 3.304378 20 C 4.271312 5.130270 3.880675 4.548177 1.400187 21 O 5.197633 6.093711 4.554027 5.102568 2.272547 22 C 3.878793 4.542706 4.272271 5.127983 1.400438 23 O 4.552099 5.093804 5.199448 6.090438 2.272572 16 17 18 19 20 16 C 0.000000 17 C 1.398134 0.000000 18 H 1.080138 2.216479 0.000000 19 H 2.216288 1.080173 2.679018 0.000000 20 C 2.317894 1.479736 3.320014 2.217211 0.000000 21 O 3.494596 2.437599 4.466358 2.814855 1.202136 22 C 1.479220 2.318027 2.217131 3.318348 2.277384 23 O 2.437415 3.494731 2.814516 4.464248 3.414615 21 22 23 21 O 0.000000 22 C 3.414791 0.000000 23 O 4.485435 1.202141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046943 -0.788324 1.438289 2 6 0 1.420533 -1.361602 0.087178 3 6 0 1.403091 1.372319 0.112527 4 6 0 1.026536 0.769483 1.449807 5 1 0 0.100301 -1.207600 1.790345 6 1 0 1.806713 -1.144367 2.146425 7 1 0 0.064021 1.158269 1.793167 8 1 0 1.764177 1.135425 2.176067 9 1 0 1.270772 2.447637 0.018536 10 1 0 1.301236 -2.436500 -0.026531 11 6 0 2.329753 0.720164 -0.695150 12 1 0 2.864195 1.269250 -1.467076 13 6 0 2.337731 -0.683110 -0.709550 14 1 0 2.877247 -1.210249 -1.493217 15 8 0 -2.038232 -0.008100 0.407303 16 6 0 -0.416875 0.701607 -1.109513 17 6 0 -0.410051 -0.696508 -1.112634 18 1 0 -0.130527 1.345445 -1.928155 19 1 0 -0.122479 -1.333549 -1.936197 20 6 0 -1.480990 -1.143032 -0.194308 21 8 0 -1.865800 -2.249605 0.075043 22 6 0 -1.493986 1.134315 -0.192622 23 8 0 -1.892438 2.235750 0.077967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962300 0.8566561 0.6599533 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0259811722 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.008956 -0.000836 0.010102 Ang= 1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679305939 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034186 -0.000113000 0.000125362 2 6 0.000090825 -0.000039179 -0.000171334 3 6 0.000044592 0.000075281 -0.000085275 4 6 0.000007095 0.000095115 -0.000012673 5 1 0.000031977 0.000017491 -0.000012650 6 1 -0.000087133 -0.000088554 -0.000054917 7 1 -0.000123744 0.000046879 0.000000474 8 1 0.000083692 0.000009991 0.000017229 9 1 0.000021160 -0.000013536 -0.000044431 10 1 -0.000027424 -0.000010421 0.000043836 11 6 -0.000076002 -0.000049119 -0.000001578 12 1 0.000004482 0.000033025 -0.000012686 13 6 -0.000085852 0.000024423 0.000022474 14 1 -0.000002555 -0.000006353 -0.000011727 15 8 0.000065002 -0.000027574 0.000092248 16 6 0.000053203 -0.000037503 -0.000029659 17 6 0.000107420 0.000044156 0.000104107 18 1 -0.000015153 -0.000007601 0.000000001 19 1 -0.000020256 0.000024936 -0.000026924 20 6 -0.000060100 0.000085218 -0.000054468 21 8 -0.000001373 0.000014734 0.000043271 22 6 -0.000051438 -0.000052555 0.000018379 23 8 0.000007397 -0.000025854 0.000050942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171334 RMS 0.000057900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166031 RMS 0.000034776 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 22 28 29 30 33 35 37 38 39 40 41 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02347 0.00103 0.00281 0.00432 0.00986 Eigenvalues --- 0.01223 0.01503 0.01706 0.01972 0.02391 Eigenvalues --- 0.02511 0.02811 0.03025 0.03224 0.03600 Eigenvalues --- 0.03724 0.04012 0.04092 0.04279 0.04382 Eigenvalues --- 0.04672 0.04679 0.04900 0.05525 0.06364 Eigenvalues --- 0.06618 0.07044 0.07175 0.08173 0.08991 Eigenvalues --- 0.09917 0.10367 0.10801 0.11322 0.12223 Eigenvalues --- 0.13938 0.16303 0.17573 0.19501 0.20059 Eigenvalues --- 0.21923 0.24280 0.24771 0.25900 0.26549 Eigenvalues --- 0.27424 0.27989 0.28652 0.28959 0.29051 Eigenvalues --- 0.29286 0.29451 0.29500 0.29540 0.29870 Eigenvalues --- 0.29996 0.31174 0.36929 0.38841 0.39869 Eigenvalues --- 0.42171 0.75054 0.76063 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D71 D19 1 0.56792 0.55256 0.15902 -0.13722 0.13591 D44 D86 D2 D80 D43 1 -0.13375 -0.13037 -0.13022 0.12764 -0.12601 RFO step: Lambda0=2.459323389D-07 Lambda=-1.75273920D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01189326 RMS(Int)= 0.00006835 Iteration 2 RMS(Cart)= 0.00008461 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 0.00004 0.00000 0.00045 0.00045 2.86244 R2 2.94416 0.00017 0.00000 0.00156 0.00156 2.94572 R3 2.06652 -0.00002 0.00000 -0.00041 -0.00041 2.06612 R4 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 R5 2.05500 0.00000 0.00000 -0.00006 -0.00006 2.05494 R6 2.62963 -0.00003 0.00000 -0.00001 0.00000 2.62963 R7 4.32286 -0.00007 0.00000 0.00661 0.00661 4.32947 R8 2.86187 0.00002 0.00000 0.00025 0.00025 2.86212 R9 2.05507 -0.00001 0.00000 -0.00021 -0.00021 2.05487 R10 2.62961 -0.00006 0.00000 0.00006 0.00006 2.62967 R11 4.33218 -0.00009 0.00000 -0.00443 -0.00444 4.32774 R12 2.06619 0.00010 0.00000 0.00053 0.00053 2.06672 R13 2.07481 -0.00002 0.00000 -0.00011 -0.00011 2.07471 R14 2.05537 0.00002 0.00000 0.00028 0.00028 2.05565 R15 2.65199 0.00003 0.00000 0.00039 0.00041 2.65239 R16 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R17 2.64597 -0.00009 0.00000 -0.00029 -0.00029 2.64568 R18 2.64644 -0.00005 0.00000 -0.00059 -0.00059 2.64585 R19 2.64209 -0.00008 0.00000 0.00005 0.00004 2.64213 R20 2.04116 -0.00001 0.00000 -0.00016 -0.00016 2.04100 R21 2.79532 -0.00004 0.00000 0.00063 0.00063 2.79595 R22 2.04123 -0.00003 0.00000 -0.00024 -0.00024 2.04099 R23 2.79630 -0.00003 0.00000 -0.00106 -0.00105 2.79524 R24 2.27171 -0.00002 0.00000 -0.00002 -0.00002 2.27169 R25 2.27172 -0.00004 0.00000 -0.00008 -0.00008 2.27164 A1 1.96959 -0.00004 0.00000 0.00008 0.00000 1.96960 A2 1.93436 0.00001 0.00000 -0.00026 -0.00023 1.93413 A3 1.85661 0.00002 0.00000 0.00198 0.00200 1.85861 A4 1.94942 0.00000 0.00000 -0.00070 -0.00068 1.94874 A5 1.90556 0.00005 0.00000 0.00089 0.00091 1.90647 A6 1.84113 -0.00004 0.00000 -0.00196 -0.00197 1.83916 A7 2.02681 -0.00002 0.00000 0.00011 0.00012 2.02693 A8 2.08152 -0.00002 0.00000 0.00155 0.00153 2.08305 A9 1.73195 0.00002 0.00000 -0.00201 -0.00203 1.72992 A10 2.08793 0.00003 0.00000 -0.00020 -0.00019 2.08774 A11 1.71606 0.00003 0.00000 0.00099 0.00100 1.71706 A12 1.65629 -0.00003 0.00000 -0.00228 -0.00227 1.65402 A13 2.02602 0.00000 0.00000 0.00182 0.00183 2.02786 A14 2.08467 -0.00002 0.00000 -0.00352 -0.00355 2.08112 A15 1.72830 0.00001 0.00000 0.00405 0.00404 1.73234 A16 2.08779 0.00002 0.00000 -0.00005 -0.00005 2.08775 A17 1.71795 0.00000 0.00000 -0.00191 -0.00190 1.71605 A18 1.65304 -0.00002 0.00000 0.00183 0.00183 1.65487 A19 1.96951 0.00000 0.00000 0.00022 0.00014 1.96964 A20 1.94915 0.00000 0.00000 0.00008 0.00010 1.94925 A21 1.90641 0.00002 0.00000 -0.00041 -0.00039 1.90602 A22 1.93333 0.00001 0.00000 0.00122 0.00125 1.93457 A23 1.85915 -0.00003 0.00000 -0.00266 -0.00264 1.85651 A24 1.83919 0.00000 0.00000 0.00147 0.00146 1.84065 A25 2.09735 -0.00004 0.00000 -0.00190 -0.00189 2.09546 A26 2.06960 0.00002 0.00000 0.00012 0.00010 2.06969 A27 2.08831 0.00001 0.00000 0.00224 0.00225 2.09056 A28 2.06909 0.00003 0.00000 0.00065 0.00064 2.06973 A29 2.09804 -0.00003 0.00000 -0.00216 -0.00215 2.09588 A30 2.08842 -0.00001 0.00000 0.00129 0.00130 2.08972 A31 1.89916 0.00001 0.00000 0.00025 0.00025 1.89941 A32 1.86490 0.00003 0.00000 0.00279 0.00275 1.86765 A33 1.58995 0.00002 0.00000 -0.00299 -0.00298 1.58698 A34 1.73359 -0.00009 0.00000 -0.00026 -0.00024 1.73335 A35 2.20567 -0.00002 0.00000 0.00037 0.00038 2.20605 A36 1.87283 0.00001 0.00000 -0.00071 -0.00071 1.87212 A37 2.08112 0.00003 0.00000 0.00072 0.00071 2.08183 A38 1.86866 0.00003 0.00000 -0.00234 -0.00238 1.86627 A39 1.58618 0.00004 0.00000 0.00335 0.00337 1.58955 A40 1.73749 -0.00009 0.00000 -0.00598 -0.00596 1.73153 A41 2.20527 -0.00002 0.00000 0.00068 0.00069 2.20596 A42 1.87218 0.00000 0.00000 0.00062 0.00061 1.87279 A43 2.08046 0.00003 0.00000 0.00090 0.00090 2.08136 A44 1.88608 0.00000 0.00000 -0.00020 -0.00020 1.88588 A45 2.12053 0.00001 0.00000 -0.00019 -0.00020 2.12033 A46 2.27640 -0.00001 0.00000 0.00037 0.00037 2.27677 A47 1.88587 -0.00001 0.00000 0.00018 0.00017 1.88604 A48 2.12020 0.00002 0.00000 0.00023 0.00023 2.12044 A49 2.27692 -0.00001 0.00000 -0.00041 -0.00041 2.27651 D1 -2.98067 0.00000 0.00000 -0.01288 -0.01287 -2.99353 D2 0.59789 0.00001 0.00000 -0.01628 -0.01627 0.58161 D3 -1.16433 0.00004 0.00000 -0.01281 -0.01279 -1.17712 D4 -0.77943 -0.00002 0.00000 -0.01396 -0.01396 -0.79339 D5 2.79912 -0.00002 0.00000 -0.01736 -0.01737 2.78175 D6 1.03691 0.00001 0.00000 -0.01389 -0.01389 1.02302 D7 1.21341 -0.00005 0.00000 -0.01531 -0.01530 1.19810 D8 -1.49122 -0.00004 0.00000 -0.01871 -0.01871 -1.50993 D9 3.02975 -0.00001 0.00000 -0.01524 -0.01523 3.01452 D10 -0.01367 0.00000 0.00000 0.02306 0.02306 0.00939 D11 2.17779 0.00002 0.00000 0.02493 0.02492 2.20271 D12 -2.07801 0.00002 0.00000 0.02653 0.02653 -2.05148 D13 -2.20680 0.00002 0.00000 0.02391 0.02392 -2.18289 D14 -0.01535 0.00003 0.00000 0.02578 0.02578 0.01043 D15 2.01203 0.00004 0.00000 0.02738 0.02739 2.03943 D16 2.04699 0.00003 0.00000 0.02617 0.02617 2.07316 D17 -2.04474 0.00005 0.00000 0.02805 0.02803 -2.01670 D18 -0.01736 0.00005 0.00000 0.02964 0.02965 0.01229 D19 -0.62226 -0.00004 0.00000 0.00079 0.00080 -0.62146 D20 2.77054 -0.00001 0.00000 0.00157 0.00158 2.77211 D21 2.97170 -0.00001 0.00000 -0.00283 -0.00283 2.96888 D22 0.08132 0.00001 0.00000 -0.00205 -0.00205 0.07927 D23 1.18331 -0.00004 0.00000 -0.00258 -0.00259 1.18072 D24 -1.70708 -0.00001 0.00000 -0.00180 -0.00181 -1.70889 D25 1.09905 -0.00001 0.00000 -0.01061 -0.01061 1.08843 D26 -2.93840 0.00000 0.00000 -0.00913 -0.00914 -2.94754 D27 -0.84702 0.00002 0.00000 -0.00821 -0.00823 -0.85525 D28 -3.11873 -0.00002 0.00000 -0.01074 -0.01074 -3.12947 D29 -0.87300 -0.00001 0.00000 -0.00927 -0.00927 -0.88226 D30 1.21838 0.00001 0.00000 -0.00835 -0.00835 1.21003 D31 -1.00807 0.00002 0.00000 -0.01127 -0.01126 -1.01932 D32 1.23767 0.00002 0.00000 -0.00979 -0.00978 1.22789 D33 -2.95414 0.00005 0.00000 -0.00887 -0.00887 -2.96300 D34 2.99597 -0.00002 0.00000 -0.01372 -0.01372 2.98225 D35 0.79600 -0.00003 0.00000 -0.01497 -0.01496 0.78104 D36 -1.19543 -0.00001 0.00000 -0.01585 -0.01585 -1.21129 D37 -0.57736 -0.00001 0.00000 -0.01791 -0.01790 -0.59526 D38 -2.77733 -0.00002 0.00000 -0.01916 -0.01914 -2.79647 D39 1.51442 0.00000 0.00000 -0.02004 -0.02003 1.49439 D40 1.17968 -0.00003 0.00000 -0.01425 -0.01427 1.16540 D41 -1.02030 -0.00004 0.00000 -0.01550 -0.01551 -1.03581 D42 -3.01173 -0.00002 0.00000 -0.01638 -0.01640 -3.02813 D43 -2.77474 0.00000 0.00000 0.00517 0.00516 -2.76959 D44 0.61934 0.00002 0.00000 0.00282 0.00281 0.62214 D45 -0.08024 0.00001 0.00000 0.00125 0.00125 -0.07898 D46 -2.96934 0.00002 0.00000 -0.00110 -0.00110 -2.97044 D47 1.70839 0.00000 0.00000 0.00011 0.00012 1.70851 D48 -1.18071 0.00002 0.00000 -0.00224 -0.00223 -1.18294 D49 -1.08619 -0.00001 0.00000 -0.00952 -0.00951 -1.09570 D50 2.95029 -0.00001 0.00000 -0.00946 -0.00945 2.94085 D51 0.85793 -0.00003 0.00000 -0.00956 -0.00955 0.84838 D52 3.13284 -0.00001 0.00000 -0.01195 -0.01195 3.12089 D53 0.88615 -0.00001 0.00000 -0.01189 -0.01189 0.87426 D54 -1.20622 -0.00003 0.00000 -0.01200 -0.01200 -1.21821 D55 1.02269 -0.00003 0.00000 -0.01195 -0.01196 1.01073 D56 -1.22401 -0.00003 0.00000 -0.01189 -0.01189 -1.23590 D57 2.96681 -0.00005 0.00000 -0.01199 -0.01200 2.95481 D58 -0.00269 0.00001 0.00000 0.00547 0.00547 0.00278 D59 2.88911 -0.00002 0.00000 0.00419 0.00419 2.89330 D60 -2.89313 0.00003 0.00000 0.00374 0.00374 -2.88939 D61 -0.00133 0.00000 0.00000 0.00246 0.00246 0.00113 D62 0.12149 0.00003 0.00000 0.00071 0.00070 0.12219 D63 -3.03826 -0.00002 0.00000 -0.00051 -0.00052 -3.03878 D64 -0.12314 -0.00001 0.00000 0.00252 0.00253 -0.12062 D65 3.03726 0.00001 0.00000 0.00269 0.00270 3.03997 D66 -0.00836 0.00002 0.00000 0.01327 0.01327 0.00491 D67 -1.82762 -0.00005 0.00000 0.01039 0.01040 -1.81722 D68 1.84330 -0.00007 0.00000 0.00583 0.00584 1.84914 D69 1.81302 0.00006 0.00000 0.01179 0.01178 1.82480 D70 -0.00624 -0.00002 0.00000 0.00891 0.00891 0.00267 D71 -2.61850 -0.00003 0.00000 0.00436 0.00435 -2.61415 D72 -1.85435 0.00011 0.00000 0.01270 0.01269 -1.84166 D73 2.60957 0.00004 0.00000 0.00982 0.00982 2.61939 D74 -0.00269 0.00002 0.00000 0.00526 0.00526 0.00257 D75 -1.86116 0.00000 0.00000 -0.00769 -0.00766 -1.86882 D76 1.25935 -0.00003 0.00000 -0.00787 -0.00785 1.25150 D77 0.07669 0.00000 0.00000 -0.00496 -0.00496 0.07172 D78 -3.08599 -0.00003 0.00000 -0.00514 -0.00515 -3.09114 D79 2.73679 0.00003 0.00000 -0.00421 -0.00420 2.73258 D80 -0.42589 0.00000 0.00000 -0.00439 -0.00439 -0.43028 D81 1.87110 -0.00003 0.00000 -0.00858 -0.00861 1.86249 D82 -1.25016 0.00002 0.00000 -0.00721 -0.00723 -1.25739 D83 -0.07220 -0.00003 0.00000 -0.00383 -0.00383 -0.07603 D84 3.08973 0.00002 0.00000 -0.00245 -0.00244 3.08728 D85 -2.72915 -0.00003 0.00000 -0.00793 -0.00793 -2.73708 D86 0.43278 0.00002 0.00000 -0.00655 -0.00655 0.42623 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.041514 0.001800 NO RMS Displacement 0.011895 0.001200 NO Predicted change in Energy=-8.767600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329099 1.200432 1.243983 2 6 0 0.132155 0.841419 1.069969 3 6 0 -0.306964 3.541145 1.059954 4 6 0 -1.578303 2.739189 1.245671 5 1 0 -1.945553 0.692703 0.497262 6 1 0 -1.639670 0.782706 2.210651 7 1 0 -2.331568 3.027366 0.506996 8 1 0 -1.992724 3.036899 2.217772 9 1 0 -0.432535 4.609136 0.898590 10 1 0 0.351557 -0.212700 0.917650 11 6 0 0.883542 3.062205 1.598236 12 1 0 1.709636 3.744351 1.786802 13 6 0 1.108102 1.676716 1.604931 14 1 0 2.107087 1.293089 1.799765 15 8 0 -1.692359 1.909808 -1.986906 16 6 0 0.198092 2.938048 -1.090847 17 6 0 0.428057 1.558944 -1.085615 18 1 0 0.948374 3.712665 -1.150482 19 1 0 1.389347 1.069389 -1.138142 20 6 0 -0.746438 0.914700 -1.712894 21 8 0 -0.960556 -0.241278 -1.963841 22 6 0 -1.123156 3.160524 -1.718452 23 8 0 -1.702984 4.182150 -1.973647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514739 0.000000 3 C 2.560774 2.735223 0.000000 4 C 1.558807 2.560873 1.514571 0.000000 5 H 1.093342 2.160319 3.333948 2.209772 0.000000 6 H 1.097905 2.108071 3.272490 2.182379 1.742804 7 H 2.210381 3.341443 2.160729 1.093662 2.366380 8 H 2.182035 3.263847 2.106322 1.097887 2.908201 9 H 3.541524 3.813652 1.087388 2.220350 4.217670 10 H 2.219919 1.087430 3.813823 3.541978 2.504635 11 C 2.913327 2.403235 1.391559 2.507852 3.851033 12 H 4.000011 3.380727 2.153202 3.480477 4.933141 13 C 2.509398 1.391538 2.403229 2.911132 3.394115 14 H 3.482077 2.153362 3.380640 3.997541 4.298938 15 O 3.327735 3.716825 3.723430 3.339227 2.777866 16 C 3.286801 3.011533 2.290143 2.941844 3.486959 17 C 2.939925 2.291058 3.012116 3.294443 2.981593 18 H 4.151104 3.720306 2.547807 3.615702 4.495558 19 H 3.616856 2.551129 3.717347 4.156651 3.733363 20 C 3.027253 2.919182 3.844481 3.574055 2.524272 21 O 3.536168 3.401507 4.886434 4.423320 2.810617 22 C 3.558145 3.837883 2.920716 3.028318 3.416996 23 O 4.402678 4.877686 3.400366 3.530112 4.282577 6 7 8 9 10 6 H 0.000000 7 H 2.901666 0.000000 8 H 2.281685 1.744036 0.000000 9 H 4.221404 2.502333 2.578054 0.000000 10 H 2.574426 4.226799 4.212585 4.885209 0.000000 11 C 3.455107 3.395431 2.942341 2.148153 3.386916 12 H 4.490973 4.299222 3.793903 2.475010 4.272944 13 C 2.952355 3.855003 3.441046 3.386971 2.148163 14 H 3.803618 4.937675 4.474826 4.272935 2.475361 15 O 4.346564 2.806612 4.363470 4.147242 4.137520 16 C 4.350030 2.993370 3.969435 2.673591 3.739629 17 C 3.967797 3.508306 4.353953 3.739166 2.675377 18 H 5.155564 3.738300 4.522373 2.628548 4.476812 19 H 4.524549 4.515015 5.154771 4.471838 2.635724 20 C 4.026102 3.450204 4.637575 4.535112 3.065353 21 O 4.351565 4.320734 5.412735 5.656751 3.166299 22 C 4.621543 2.535864 4.033025 3.069909 4.527963 23 O 5.391528 2.807531 4.354715 3.169559 5.647605 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 C 1.403585 2.161027 0.000000 14 H 2.160428 2.483309 1.087705 0.000000 15 O 4.562513 5.401851 4.560505 5.399538 0.000000 16 C 2.777845 3.348993 3.112282 3.834813 2.331095 17 C 3.109713 3.830043 2.777656 3.348916 2.330578 18 H 2.825376 3.034495 3.429709 3.987596 3.305052 19 H 3.422706 3.976595 2.823543 3.032572 3.305089 20 C 4.269917 5.127095 3.876590 4.541427 1.400031 21 O 5.196353 6.089539 4.549086 5.092096 2.272275 22 C 3.877747 4.544489 4.269084 5.128318 1.400125 23 O 4.550026 5.096923 5.194769 6.091138 2.272406 16 17 18 19 20 16 C 0.000000 17 C 1.398156 0.000000 18 H 1.080051 2.216631 0.000000 19 H 2.216576 1.080047 2.679835 0.000000 20 C 2.317977 1.479178 3.319233 2.217171 0.000000 21 O 3.494667 2.437278 4.465337 2.814546 1.202125 22 C 1.479554 2.317715 2.217812 3.319981 2.277207 23 O 2.437461 3.494445 2.815620 4.466526 3.414557 21 22 23 21 O 0.000000 22 C 3.414514 0.000000 23 O 4.485310 1.202100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027360 -0.773540 1.447650 2 6 0 1.403114 -1.371469 0.107603 3 6 0 1.416783 1.363675 0.091839 4 6 0 1.042374 0.785179 1.440574 5 1 0 0.067114 -1.166202 1.792818 6 1 0 1.768227 -1.139070 2.170768 7 1 0 0.093457 1.200032 1.792068 8 1 0 1.799117 1.142322 2.151309 9 1 0 1.295796 2.438550 -0.019595 10 1 0 1.272385 -2.446517 0.009196 11 6 0 2.335686 0.688643 -0.705899 12 1 0 2.875063 1.221447 -1.485967 13 6 0 2.329797 -0.714898 -0.696481 14 1 0 2.865731 -1.261786 -1.469003 15 8 0 -2.035951 0.006115 0.407418 16 6 0 -0.411825 0.697360 -1.115211 17 6 0 -0.416530 -0.700784 -1.112242 18 1 0 -0.123485 1.335529 -1.937471 19 1 0 -0.130297 -1.344289 -1.931066 20 6 0 -1.490917 -1.135160 -0.193014 21 8 0 -1.886221 -2.237329 0.079128 22 6 0 -1.481383 1.142027 -0.194669 23 8 0 -1.866560 2.247937 0.076709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957185 0.8578241 0.6606929 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1657066154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004146 0.000061 0.004532 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -612.679307063 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048628 0.000154733 -0.000050804 2 6 -0.000146711 0.000238347 0.000083247 3 6 0.000144994 -0.000324295 0.000018157 4 6 0.000028086 -0.000056276 -0.000069245 5 1 -0.000062341 -0.000084439 -0.000053046 6 1 0.000067727 0.000054417 0.000044337 7 1 0.000084368 -0.000041851 0.000022196 8 1 -0.000094430 -0.000010051 -0.000001375 9 1 -0.000097058 0.000020947 0.000027739 10 1 -0.000046338 -0.000023762 -0.000016584 11 6 -0.000095592 0.000132951 0.000010170 12 1 0.000130144 -0.000263012 0.000008565 13 6 0.000029333 0.000039455 -0.000023586 14 1 0.000064935 0.000170515 -0.000014327 15 8 -0.000107553 0.000066350 0.000014114 16 6 -0.000105969 -0.000289868 0.000133543 17 6 0.000018906 0.000206694 0.000022440 18 1 0.000018725 0.000023487 -0.000039495 19 1 0.000051380 -0.000008065 -0.000016118 20 6 0.000019515 0.000008355 -0.000029381 21 8 -0.000005198 -0.000063858 -0.000000011 22 6 0.000106676 -0.000023048 -0.000040555 23 8 -0.000052228 0.000072275 -0.000029981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324295 RMS 0.000097834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297337 RMS 0.000058824 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 34 35 37 38 39 40 41 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02394 0.00137 0.00253 0.00472 0.00986 Eigenvalues --- 0.01217 0.01502 0.01681 0.01967 0.02394 Eigenvalues --- 0.02515 0.02809 0.03037 0.03224 0.03609 Eigenvalues --- 0.03736 0.04002 0.04092 0.04287 0.04388 Eigenvalues --- 0.04645 0.04685 0.04900 0.05511 0.06369 Eigenvalues --- 0.06614 0.07045 0.07178 0.08171 0.09007 Eigenvalues --- 0.09995 0.10365 0.10851 0.11331 0.12214 Eigenvalues --- 0.13957 0.16292 0.17582 0.19501 0.20058 Eigenvalues --- 0.21906 0.24255 0.24771 0.25898 0.26551 Eigenvalues --- 0.27418 0.27989 0.28656 0.28958 0.29051 Eigenvalues --- 0.29286 0.29451 0.29501 0.29541 0.29869 Eigenvalues --- 0.29998 0.31195 0.37001 0.38867 0.39507 Eigenvalues --- 0.42141 0.75054 0.76066 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D44 D71 1 0.58217 0.53404 0.15545 -0.13945 -0.13931 D19 D80 D2 D37 D86 1 0.13541 0.13069 -0.13033 0.12869 -0.12679 RFO step: Lambda0=2.566419579D-08 Lambda=-8.39939580D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478751 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86244 -0.00011 0.00000 -0.00066 -0.00066 2.86179 R2 2.94572 -0.00020 0.00000 -0.00098 -0.00098 2.94474 R3 2.06612 0.00011 0.00000 0.00043 0.00043 2.06655 R4 2.07474 0.00000 0.00000 0.00006 0.00006 2.07480 R5 2.05494 0.00002 0.00000 0.00007 0.00007 2.05502 R6 2.62963 0.00000 0.00000 -0.00049 -0.00049 2.62914 R7 4.32947 -0.00002 0.00000 0.00323 0.00323 4.33270 R8 2.86212 -0.00003 0.00000 0.00009 0.00009 2.86221 R9 2.05487 0.00003 0.00000 0.00018 0.00018 2.05505 R10 2.62967 -0.00003 0.00000 -0.00029 -0.00029 2.62938 R11 4.32774 -0.00003 0.00000 -0.00195 -0.00195 4.32579 R12 2.06672 -0.00008 0.00000 -0.00030 -0.00030 2.06642 R13 2.07471 0.00003 0.00000 0.00009 0.00009 2.07480 R14 2.05565 -0.00007 0.00000 -0.00021 -0.00021 2.05543 R15 2.65239 -0.00030 0.00000 -0.00038 -0.00038 2.65201 R16 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05546 R17 2.64568 0.00007 0.00000 0.00062 0.00062 2.64629 R18 2.64585 -0.00001 0.00000 -0.00027 -0.00027 2.64558 R19 2.64213 -0.00023 0.00000 -0.00083 -0.00083 2.64130 R20 2.04100 0.00003 0.00000 0.00018 0.00018 2.04118 R21 2.79595 0.00002 0.00000 0.00003 0.00003 2.79598 R22 2.04099 0.00005 0.00000 0.00013 0.00013 2.04112 R23 2.79524 0.00006 0.00000 0.00028 0.00028 2.79552 R24 2.27169 0.00006 0.00000 0.00003 0.00003 2.27172 R25 2.27164 0.00009 0.00000 0.00010 0.00010 2.27174 A1 1.96960 -0.00001 0.00000 -0.00007 -0.00008 1.96952 A2 1.93413 -0.00002 0.00000 -0.00012 -0.00012 1.93401 A3 1.85861 0.00000 0.00000 -0.00078 -0.00078 1.85783 A4 1.94874 0.00004 0.00000 0.00063 0.00063 1.94937 A5 1.90647 -0.00003 0.00000 -0.00027 -0.00027 1.90620 A6 1.83916 0.00002 0.00000 0.00058 0.00058 1.83974 A7 2.02693 -0.00004 0.00000 -0.00040 -0.00039 2.02654 A8 2.08305 0.00005 0.00000 -0.00006 -0.00007 2.08298 A9 1.72992 -0.00001 0.00000 0.00028 0.00028 1.73020 A10 2.08774 -0.00001 0.00000 0.00053 0.00053 2.08827 A11 1.71706 -0.00001 0.00000 0.00005 0.00005 1.71711 A12 1.65402 0.00001 0.00000 -0.00046 -0.00046 1.65356 A13 2.02786 -0.00006 0.00000 -0.00181 -0.00181 2.02605 A14 2.08112 0.00006 0.00000 0.00115 0.00115 2.08226 A15 1.73234 -0.00003 0.00000 -0.00065 -0.00065 1.73168 A16 2.08775 0.00000 0.00000 0.00064 0.00064 2.08839 A17 1.71605 0.00000 0.00000 0.00098 0.00098 1.71704 A18 1.65487 0.00003 0.00000 -0.00021 -0.00021 1.65466 A19 1.96964 -0.00004 0.00000 0.00007 0.00006 1.96970 A20 1.94925 0.00001 0.00000 -0.00008 -0.00008 1.94917 A21 1.90602 -0.00002 0.00000 0.00017 0.00017 1.90619 A22 1.93457 0.00001 0.00000 -0.00041 -0.00041 1.93416 A23 1.85651 0.00005 0.00000 0.00111 0.00111 1.85762 A24 1.84065 -0.00001 0.00000 -0.00084 -0.00084 1.83981 A25 2.09546 0.00029 0.00000 0.00268 0.00268 2.09814 A26 2.06969 -0.00002 0.00000 -0.00028 -0.00028 2.06941 A27 2.09056 -0.00027 0.00000 -0.00285 -0.00285 2.08771 A28 2.06973 -0.00001 0.00000 0.00005 0.00005 2.06978 A29 2.09588 0.00018 0.00000 0.00183 0.00183 2.09772 A30 2.08972 -0.00017 0.00000 -0.00188 -0.00188 2.08784 A31 1.89941 -0.00007 0.00000 -0.00033 -0.00034 1.89907 A32 1.86765 -0.00001 0.00000 0.00008 0.00007 1.86773 A33 1.58698 0.00001 0.00000 0.00202 0.00202 1.58900 A34 1.73335 0.00001 0.00000 -0.00068 -0.00068 1.73267 A35 2.20605 -0.00002 0.00000 -0.00037 -0.00036 2.20568 A36 1.87212 0.00005 0.00000 0.00039 0.00038 1.87250 A37 2.08183 -0.00004 0.00000 -0.00093 -0.00093 2.08091 A38 1.86627 -0.00003 0.00000 -0.00026 -0.00027 1.86601 A39 1.58955 0.00002 0.00000 -0.00165 -0.00165 1.58790 A40 1.73153 0.00001 0.00000 0.00161 0.00162 1.73314 A41 2.20596 0.00000 0.00000 0.00029 0.00029 2.20625 A42 1.87279 0.00000 0.00000 -0.00019 -0.00019 1.87260 A43 2.08136 0.00000 0.00000 0.00022 0.00022 2.08158 A44 1.88588 0.00000 0.00000 0.00004 0.00004 1.88593 A45 2.12033 0.00002 0.00000 -0.00009 -0.00009 2.12024 A46 2.27677 -0.00001 0.00000 0.00005 0.00005 2.27682 A47 1.88604 0.00001 0.00000 -0.00008 -0.00008 1.88596 A48 2.12044 -0.00002 0.00000 0.00014 0.00014 2.12058 A49 2.27651 0.00001 0.00000 -0.00007 -0.00007 2.27645 D1 -2.99353 0.00000 0.00000 0.00522 0.00522 -2.98831 D2 0.58161 -0.00001 0.00000 0.00493 0.00493 0.58654 D3 -1.17712 -0.00004 0.00000 0.00531 0.00532 -1.17180 D4 -0.79339 0.00003 0.00000 0.00591 0.00591 -0.78748 D5 2.78175 0.00001 0.00000 0.00562 0.00562 2.78737 D6 1.02302 -0.00001 0.00000 0.00601 0.00601 1.02903 D7 1.19810 0.00004 0.00000 0.00610 0.00610 1.20420 D8 -1.50993 0.00002 0.00000 0.00581 0.00581 -1.50413 D9 3.01452 0.00000 0.00000 0.00620 0.00620 3.02071 D10 0.00939 -0.00001 0.00000 -0.00788 -0.00788 0.00151 D11 2.20271 -0.00001 0.00000 -0.00844 -0.00845 2.19427 D12 -2.05148 -0.00003 0.00000 -0.00942 -0.00942 -2.06090 D13 -2.18289 -0.00001 0.00000 -0.00817 -0.00817 -2.19105 D14 0.01043 -0.00001 0.00000 -0.00873 -0.00873 0.00170 D15 2.03943 -0.00003 0.00000 -0.00971 -0.00970 2.02972 D16 2.07316 -0.00003 0.00000 -0.00908 -0.00908 2.06409 D17 -2.01670 -0.00003 0.00000 -0.00964 -0.00964 -2.02635 D18 0.01229 -0.00005 0.00000 -0.01062 -0.01062 0.00167 D19 -0.62146 0.00002 0.00000 0.00107 0.00107 -0.62039 D20 2.77211 0.00004 0.00000 0.00134 0.00135 2.77346 D21 2.96888 0.00002 0.00000 0.00101 0.00101 2.96989 D22 0.07927 0.00003 0.00000 0.00128 0.00128 0.08055 D23 1.18072 0.00003 0.00000 0.00112 0.00111 1.18183 D24 -1.70889 0.00004 0.00000 0.00139 0.00139 -1.70750 D25 1.08843 0.00003 0.00000 0.00410 0.00410 1.09253 D26 -2.94754 0.00003 0.00000 0.00368 0.00368 -2.94386 D27 -0.85525 0.00004 0.00000 0.00376 0.00376 -0.85149 D28 -3.12947 -0.00002 0.00000 0.00377 0.00377 -3.12570 D29 -0.88226 -0.00002 0.00000 0.00335 0.00335 -0.87891 D30 1.21003 -0.00001 0.00000 0.00343 0.00343 1.21346 D31 -1.01932 -0.00002 0.00000 0.00422 0.00422 -1.01510 D32 1.22789 -0.00002 0.00000 0.00380 0.00380 1.23169 D33 -2.96300 -0.00002 0.00000 0.00388 0.00388 -2.95913 D34 2.98225 0.00001 0.00000 0.00602 0.00602 2.98827 D35 0.78104 0.00001 0.00000 0.00640 0.00640 0.78744 D36 -1.21129 -0.00001 0.00000 0.00699 0.00699 -1.20430 D37 -0.59526 0.00001 0.00000 0.00610 0.00610 -0.58916 D38 -2.79647 0.00002 0.00000 0.00648 0.00648 -2.78999 D39 1.49439 0.00000 0.00000 0.00707 0.00707 1.50146 D40 1.16540 0.00005 0.00000 0.00577 0.00577 1.17117 D41 -1.03581 0.00005 0.00000 0.00616 0.00616 -1.02965 D42 -3.02813 0.00003 0.00000 0.00674 0.00674 -3.02139 D43 -2.76959 -0.00005 0.00000 -0.00266 -0.00267 -2.77226 D44 0.62214 0.00000 0.00000 -0.00026 -0.00026 0.62189 D45 -0.07898 -0.00006 0.00000 -0.00319 -0.00319 -0.08217 D46 -2.97044 -0.00001 0.00000 -0.00078 -0.00078 -2.97122 D47 1.70851 -0.00004 0.00000 -0.00203 -0.00203 1.70648 D48 -1.18294 0.00000 0.00000 0.00037 0.00038 -1.18257 D49 -1.09570 -0.00005 0.00000 0.00381 0.00381 -1.09189 D50 2.94085 -0.00004 0.00000 0.00336 0.00337 2.94422 D51 0.84838 0.00000 0.00000 0.00398 0.00399 0.85236 D52 3.12089 0.00001 0.00000 0.00561 0.00561 3.12650 D53 0.87426 0.00003 0.00000 0.00516 0.00516 0.87942 D54 -1.21821 0.00007 0.00000 0.00578 0.00578 -1.21243 D55 1.01073 0.00001 0.00000 0.00482 0.00482 1.01555 D56 -1.23590 0.00002 0.00000 0.00437 0.00437 -1.23153 D57 2.95481 0.00006 0.00000 0.00499 0.00499 2.95980 D58 0.00278 -0.00002 0.00000 -0.00337 -0.00337 -0.00059 D59 2.89330 0.00002 0.00000 -0.00309 -0.00309 2.89021 D60 -2.88939 -0.00005 0.00000 -0.00178 -0.00178 -2.89118 D61 0.00113 -0.00001 0.00000 -0.00150 -0.00151 -0.00038 D62 0.12219 0.00001 0.00000 0.00043 0.00042 0.12262 D63 -3.03878 0.00000 0.00000 0.00070 0.00070 -3.03808 D64 -0.12062 -0.00002 0.00000 -0.00219 -0.00219 -0.12281 D65 3.03997 0.00000 0.00000 -0.00175 -0.00175 3.03822 D66 0.00491 0.00001 0.00000 -0.00509 -0.00509 -0.00018 D67 -1.81722 0.00001 0.00000 -0.00281 -0.00281 -1.82003 D68 1.84914 0.00001 0.00000 -0.00347 -0.00347 1.84568 D69 1.82480 0.00001 0.00000 -0.00251 -0.00251 1.82230 D70 0.00267 0.00001 0.00000 -0.00022 -0.00022 0.00245 D71 -2.61415 0.00001 0.00000 -0.00088 -0.00088 -2.61503 D72 -1.84166 -0.00002 0.00000 -0.00452 -0.00452 -1.84618 D73 2.61939 -0.00002 0.00000 -0.00223 -0.00223 2.61716 D74 0.00257 -0.00002 0.00000 -0.00289 -0.00289 -0.00032 D75 -1.86882 0.00002 0.00000 0.00331 0.00332 -1.86550 D76 1.25150 0.00000 0.00000 0.00282 0.00282 1.25432 D77 0.07172 0.00003 0.00000 0.00324 0.00324 0.07497 D78 -3.09114 0.00001 0.00000 0.00275 0.00275 -3.08840 D79 2.73258 0.00001 0.00000 0.00156 0.00156 2.73415 D80 -0.43028 -0.00001 0.00000 0.00107 0.00107 -0.42921 D81 1.86249 -0.00002 0.00000 0.00192 0.00191 1.86440 D82 -1.25739 -0.00001 0.00000 0.00161 0.00160 -1.25579 D83 -0.07603 0.00000 0.00000 0.00162 0.00162 -0.07441 D84 3.08728 0.00001 0.00000 0.00131 0.00131 3.08859 D85 -2.73708 0.00001 0.00000 0.00097 0.00097 -2.73611 D86 0.42623 0.00001 0.00000 0.00066 0.00066 0.42690 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.016489 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-4.194881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327254 1.197809 1.247989 2 6 0 0.133876 0.840857 1.071728 3 6 0 -0.308640 3.539321 1.059464 4 6 0 -1.579329 2.735565 1.242201 5 1 0 -1.944927 0.684185 0.505988 6 1 0 -1.633195 0.785095 2.218313 7 1 0 -2.328990 3.019224 0.498367 8 1 0 -2.000591 3.036359 2.210459 9 1 0 -0.437235 4.607195 0.899054 10 1 0 0.354082 -0.213128 0.919367 11 6 0 0.882196 3.062616 1.598608 12 1 0 1.708962 3.743720 1.787353 13 6 0 1.109298 1.677743 1.604489 14 1 0 2.110074 1.297831 1.797379 15 8 0 -1.693799 1.916508 -1.986809 16 6 0 0.199726 2.937975 -1.089949 17 6 0 0.426148 1.558728 -1.086051 18 1 0 0.952290 3.710551 -1.149043 19 1 0 1.386096 1.066490 -1.139420 20 6 0 -0.750879 0.918133 -1.712669 21 8 0 -0.968935 -0.237185 -1.963334 22 6 0 -1.119797 3.165121 -1.719543 23 8 0 -1.695136 4.188895 -1.976534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514392 0.000000 3 C 2.560428 2.734535 0.000000 4 C 1.558290 2.560088 1.514618 0.000000 5 H 1.093570 2.160099 3.337000 2.209939 0.000000 6 H 1.097935 2.107203 3.268507 2.181749 1.743392 7 H 2.209742 3.337624 2.160357 1.093500 2.366425 8 H 2.181741 3.266938 2.107239 1.097935 2.905347 9 H 3.540876 3.813304 1.087485 2.219263 4.221095 10 H 2.219375 1.087469 3.813096 3.540775 2.502298 11 C 2.912405 2.402873 1.391407 2.508604 3.852710 12 H 3.998897 3.379294 2.154604 3.482301 4.934931 13 C 2.508826 1.391280 2.402722 2.911864 3.394429 14 H 3.482392 2.154241 3.379198 3.998374 4.299684 15 O 3.333887 3.721837 3.719135 3.333236 2.792082 16 C 3.290258 3.012489 2.289111 2.940226 3.496586 17 C 2.941501 2.292766 3.010963 3.290538 2.986873 18 H 4.154028 3.719780 2.548875 3.616315 4.504650 19 H 3.616522 2.551105 3.717810 4.153513 3.734867 20 C 3.029179 2.922606 3.840693 3.566601 2.530399 21 O 3.535562 3.404405 4.882140 4.414213 2.810522 22 C 3.566455 3.842537 2.919054 3.027807 3.433492 23 O 4.413557 4.883293 3.400235 3.533530 4.302128 6 7 8 9 10 6 H 0.000000 7 H 2.904079 0.000000 8 H 2.281059 1.743387 0.000000 9 H 4.216540 2.502187 2.575149 0.000000 10 H 2.575457 4.221873 4.215515 4.884886 0.000000 11 C 3.449395 3.394720 2.947119 2.148487 3.386853 12 H 4.484328 4.300166 3.800020 2.478068 4.271503 13 C 2.948706 3.852908 3.447382 3.386900 2.148287 14 H 3.801598 4.935171 4.482263 4.271728 2.477380 15 O 4.355091 2.792051 4.354911 4.140889 4.144276 16 C 4.351906 2.987265 3.967841 2.673602 3.740405 17 C 3.969663 3.497744 4.351946 3.738880 2.677008 18 H 5.155783 3.736132 4.523305 2.632385 4.475648 19 H 4.524341 4.505261 5.154776 4.473981 2.634592 20 C 4.030979 3.434195 4.630291 4.530856 3.070554 21 O 4.355740 4.302780 5.403790 5.651902 3.171895 22 C 4.629774 2.530327 4.029552 3.066353 4.533071 23 O 5.402447 2.809811 4.353453 3.166433 5.653613 11 12 13 14 15 11 C 0.000000 12 H 1.087689 0.000000 13 C 1.403383 2.159003 0.000000 14 H 2.159089 2.478581 1.087701 0.000000 15 O 4.561198 5.400165 4.561994 5.401139 0.000000 16 C 2.776623 3.347519 3.110547 3.830949 2.330921 17 C 3.110796 3.830959 2.778465 3.349305 2.330997 18 H 2.823883 3.032502 3.426207 3.980337 3.304880 19 H 3.425672 3.979673 2.824763 3.033554 3.305503 20 C 4.269695 5.126881 3.878247 4.544190 1.400359 21 O 5.196422 6.089859 4.551414 5.097013 2.272525 22 C 3.876674 4.542573 4.269701 5.127141 1.399981 23 O 4.548932 5.094399 5.195620 6.089360 2.272411 16 17 18 19 20 16 C 0.000000 17 C 1.397714 0.000000 18 H 1.080147 2.216107 0.000000 19 H 2.216389 1.080114 2.679428 0.000000 20 C 2.317584 1.479326 3.319045 2.217495 0.000000 21 O 3.494312 2.437455 4.465288 2.815062 1.202140 22 C 1.479568 2.317705 2.217320 3.319682 2.277083 23 O 2.437485 3.494365 2.814679 4.465889 3.414548 21 22 23 21 O 0.000000 22 C 3.414364 0.000000 23 O 4.485279 1.202154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035605 -0.779301 1.444374 2 6 0 1.411900 -1.367488 0.100566 3 6 0 1.409218 1.367045 0.099235 4 6 0 1.035220 0.778988 1.443995 5 1 0 0.080780 -1.183635 1.791821 6 1 0 1.783822 -1.140332 2.162211 7 1 0 0.080773 1.182790 1.792877 8 1 0 1.784461 1.140726 2.160407 9 1 0 1.282851 2.442189 -0.004304 10 1 0 1.286496 -2.442695 -0.003313 11 6 0 2.332185 0.702018 -0.701942 12 1 0 2.869230 1.239647 -1.480149 13 6 0 2.333182 -0.701365 -0.701419 14 1 0 2.870664 -1.238933 -1.479382 15 8 0 -2.035817 0.000225 0.408270 16 6 0 -0.413825 0.698627 -1.113101 17 6 0 -0.414544 -0.699087 -1.113566 18 1 0 -0.127434 1.339374 -1.934161 19 1 0 -0.126929 -1.340054 -1.933983 20 6 0 -1.486795 -1.138554 -0.194027 21 8 0 -1.878056 -2.242474 0.076929 22 6 0 -1.486123 1.138528 -0.193434 23 8 0 -1.876232 2.242805 0.077787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958408 0.8575636 0.6606089 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1548542686 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001665 -0.000057 -0.001931 Ang= -0.29 deg. 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) = -612.679310716 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032956 -0.000032860 -0.000036095 2 6 0.000044243 -0.000040856 0.000030631 3 6 -0.000047562 0.000051115 0.000097039 4 6 -0.000009437 0.000021490 -0.000012234 5 1 0.000011665 0.000017236 0.000010281 6 1 0.000005962 -0.000003295 0.000007172 7 1 -0.000001711 0.000005658 -0.000022707 8 1 0.000013918 0.000003667 -0.000002722 9 1 0.000041065 -0.000010918 -0.000026299 10 1 0.000012183 0.000008813 -0.000017686 11 6 0.000014371 0.000028560 0.000009965 12 1 -0.000029870 0.000056794 -0.000027753 13 6 0.000036589 -0.000073955 0.000016212 14 1 -0.000009619 -0.000038781 -0.000006339 15 8 0.000027305 -0.000027347 -0.000012960 16 6 0.000004459 0.000140380 -0.000056598 17 6 -0.000038530 -0.000100306 -0.000017443 18 1 -0.000004666 -0.000005616 0.000018260 19 1 -0.000007790 0.000007842 -0.000007888 20 6 -0.000013891 -0.000022497 0.000031468 21 8 -0.000001300 0.000003472 0.000010381 22 6 -0.000022372 0.000025867 0.000015475 23 8 0.000007944 -0.000014462 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140380 RMS 0.000034617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124738 RMS 0.000019254 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 40 41 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02406 0.00097 0.00461 0.00552 0.01057 Eigenvalues --- 0.01250 0.01513 0.01684 0.01981 0.02394 Eigenvalues --- 0.02522 0.02806 0.02954 0.03225 0.03603 Eigenvalues --- 0.03733 0.03963 0.04073 0.04311 0.04379 Eigenvalues --- 0.04598 0.04693 0.04907 0.05485 0.06323 Eigenvalues --- 0.06611 0.07043 0.07181 0.08179 0.09005 Eigenvalues --- 0.10045 0.10373 0.10890 0.11324 0.12223 Eigenvalues --- 0.13964 0.16146 0.17586 0.19444 0.20060 Eigenvalues --- 0.21633 0.24060 0.24768 0.25889 0.26446 Eigenvalues --- 0.27379 0.27989 0.28650 0.28957 0.29052 Eigenvalues --- 0.29285 0.29447 0.29501 0.29540 0.29864 Eigenvalues --- 0.29999 0.31135 0.36533 0.37732 0.38872 Eigenvalues --- 0.41801 0.75053 0.76067 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D19 D71 1 0.56587 0.55094 0.15883 0.13898 -0.13665 D44 D2 D86 D80 D37 1 -0.13374 -0.13070 -0.13062 0.12746 0.12632 RFO step: Lambda0=3.326166491D-08 Lambda=-6.36118875D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107286 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 0.00003 0.00000 0.00022 0.00022 2.86200 R2 2.94474 0.00004 0.00000 0.00025 0.00024 2.94499 R3 2.06655 -0.00002 0.00000 -0.00014 -0.00014 2.06640 R4 2.07480 0.00001 0.00000 0.00001 0.00001 2.07481 R5 2.05502 0.00000 0.00000 -0.00002 -0.00002 2.05499 R6 2.62914 0.00001 0.00000 0.00019 0.00019 2.62933 R7 4.33270 -0.00001 0.00000 -0.00232 -0.00232 4.33038 R8 2.86221 -0.00001 0.00000 -0.00011 -0.00011 2.86211 R9 2.05505 -0.00001 0.00000 -0.00006 -0.00006 2.05499 R10 2.62938 0.00001 0.00000 0.00011 0.00011 2.62949 R11 4.32579 0.00002 0.00000 0.00059 0.00059 4.32638 R12 2.06642 0.00002 0.00000 0.00006 0.00006 2.06648 R13 2.07480 -0.00001 0.00000 -0.00003 -0.00003 2.07477 R14 2.05543 0.00001 0.00000 0.00003 0.00003 2.05547 R15 2.65201 0.00012 0.00000 0.00021 0.00021 2.65222 R16 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R17 2.64629 -0.00001 0.00000 -0.00028 -0.00028 2.64601 R18 2.64558 0.00003 0.00000 0.00027 0.00027 2.64585 R19 2.64130 0.00010 0.00000 0.00050 0.00050 2.64180 R20 2.04118 -0.00001 0.00000 -0.00005 -0.00005 2.04113 R21 2.79598 0.00000 0.00000 -0.00011 -0.00011 2.79587 R22 2.04112 -0.00001 0.00000 -0.00001 -0.00001 2.04110 R23 2.79552 -0.00002 0.00000 0.00003 0.00003 2.79555 R24 2.27172 -0.00001 0.00000 0.00002 0.00002 2.27173 R25 2.27174 -0.00002 0.00000 -0.00005 -0.00005 2.27169 A1 1.96952 0.00001 0.00000 -0.00001 -0.00001 1.96951 A2 1.93401 0.00000 0.00000 -0.00002 -0.00002 1.93398 A3 1.85783 0.00000 0.00000 -0.00001 -0.00001 1.85782 A4 1.94937 0.00000 0.00000 -0.00005 -0.00005 1.94932 A5 1.90620 0.00000 0.00000 -0.00004 -0.00004 1.90616 A6 1.83974 0.00000 0.00000 0.00015 0.00015 1.83989 A7 2.02654 0.00001 0.00000 0.00022 0.00022 2.02676 A8 2.08298 0.00000 0.00000 -0.00015 -0.00015 2.08283 A9 1.73020 -0.00004 0.00000 -0.00018 -0.00018 1.73002 A10 2.08827 -0.00001 0.00000 -0.00019 -0.00019 2.08807 A11 1.71711 0.00000 0.00000 -0.00035 -0.00035 1.71676 A12 1.65356 0.00003 0.00000 0.00078 0.00078 1.65435 A13 2.02605 0.00002 0.00000 0.00050 0.00050 2.02654 A14 2.08226 0.00001 0.00000 0.00038 0.00038 2.08264 A15 1.73168 -0.00003 0.00000 -0.00051 -0.00051 1.73117 A16 2.08839 -0.00001 0.00000 -0.00037 -0.00037 2.08801 A17 1.71704 -0.00001 0.00000 -0.00050 -0.00050 1.71653 A18 1.65466 0.00002 0.00000 -0.00016 -0.00016 1.65450 A19 1.96970 0.00001 0.00000 -0.00007 -0.00007 1.96963 A20 1.94917 0.00000 0.00000 0.00002 0.00002 1.94919 A21 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A22 1.93416 -0.00001 0.00000 0.00000 0.00000 1.93416 A23 1.85762 -0.00001 0.00000 -0.00001 -0.00001 1.85761 A24 1.83981 0.00001 0.00000 0.00008 0.00008 1.83989 A25 2.09814 -0.00007 0.00000 -0.00089 -0.00089 2.09726 A26 2.06941 0.00000 0.00000 0.00010 0.00010 2.06951 A27 2.08771 0.00006 0.00000 0.00076 0.00076 2.08847 A28 2.06978 -0.00002 0.00000 -0.00022 -0.00022 2.06956 A29 2.09772 -0.00003 0.00000 -0.00033 -0.00033 2.09739 A30 2.08784 0.00005 0.00000 0.00058 0.00058 2.08841 A31 1.89907 0.00003 0.00000 0.00014 0.00014 1.89921 A32 1.86773 -0.00001 0.00000 -0.00059 -0.00059 1.86713 A33 1.58900 0.00000 0.00000 0.00019 0.00019 1.58919 A34 1.73267 0.00000 0.00000 0.00018 0.00018 1.73285 A35 2.20568 0.00000 0.00000 -0.00003 -0.00003 2.20565 A36 1.87250 -0.00002 0.00000 -0.00012 -0.00012 1.87238 A37 2.08091 0.00002 0.00000 0.00029 0.00029 2.08120 A38 1.86601 0.00001 0.00000 0.00061 0.00061 1.86662 A39 1.58790 0.00000 0.00000 -0.00020 -0.00020 1.58770 A40 1.73314 -0.00001 0.00000 0.00050 0.00050 1.73364 A41 2.20625 -0.00001 0.00000 -0.00027 -0.00027 2.20598 A42 1.87260 0.00001 0.00000 0.00002 0.00002 1.87262 A43 2.08158 0.00000 0.00000 -0.00020 -0.00020 2.08137 A44 1.88593 -0.00001 0.00000 0.00003 0.00003 1.88596 A45 2.12024 0.00001 0.00000 0.00008 0.00008 2.12033 A46 2.27682 0.00000 0.00000 -0.00011 -0.00011 2.27671 A47 1.88596 -0.00001 0.00000 0.00001 0.00001 1.88597 A48 2.12058 0.00001 0.00000 -0.00011 -0.00011 2.12047 A49 2.27645 0.00001 0.00000 0.00011 0.00011 2.27655 D1 -2.98831 0.00001 0.00000 0.00103 0.00103 -2.98728 D2 0.58654 -0.00001 0.00000 0.00137 0.00137 0.58791 D3 -1.17180 -0.00001 0.00000 0.00059 0.00060 -1.17121 D4 -0.78748 0.00001 0.00000 0.00094 0.00094 -0.78655 D5 2.78737 -0.00001 0.00000 0.00127 0.00127 2.78865 D6 1.02903 -0.00001 0.00000 0.00050 0.00050 1.02953 D7 1.20420 0.00001 0.00000 0.00110 0.00110 1.20530 D8 -1.50413 0.00000 0.00000 0.00143 0.00143 -1.50269 D9 3.02071 -0.00001 0.00000 0.00066 0.00066 3.02137 D10 0.00151 0.00000 0.00000 -0.00168 -0.00168 -0.00016 D11 2.19427 0.00000 0.00000 -0.00172 -0.00172 2.19255 D12 -2.06090 0.00001 0.00000 -0.00161 -0.00161 -2.06251 D13 -2.19105 0.00000 0.00000 -0.00159 -0.00159 -2.19265 D14 0.00170 0.00000 0.00000 -0.00164 -0.00164 0.00007 D15 2.02972 0.00000 0.00000 -0.00153 -0.00153 2.02819 D16 2.06409 0.00000 0.00000 -0.00172 -0.00172 2.06236 D17 -2.02635 -0.00001 0.00000 -0.00177 -0.00177 -2.02811 D18 0.00167 0.00000 0.00000 -0.00166 -0.00166 0.00001 D19 -0.62039 0.00001 0.00000 -0.00047 -0.00047 -0.62085 D20 2.77346 0.00001 0.00000 -0.00070 -0.00070 2.77276 D21 2.96989 0.00000 0.00000 -0.00022 -0.00022 2.96967 D22 0.08055 0.00000 0.00000 -0.00045 -0.00045 0.08009 D23 1.18183 -0.00001 0.00000 -0.00024 -0.00024 1.18159 D24 -1.70750 -0.00001 0.00000 -0.00048 -0.00048 -1.70798 D25 1.09253 0.00001 0.00000 0.00133 0.00133 1.09387 D26 -2.94386 0.00000 0.00000 0.00113 0.00113 -2.94274 D27 -0.85149 0.00000 0.00000 0.00094 0.00094 -0.85056 D28 -3.12570 0.00001 0.00000 0.00143 0.00143 -3.12427 D29 -0.87891 0.00000 0.00000 0.00122 0.00122 -0.87769 D30 1.21346 0.00000 0.00000 0.00103 0.00103 1.21449 D31 -1.01510 0.00000 0.00000 0.00134 0.00134 -1.01376 D32 1.23169 0.00000 0.00000 0.00113 0.00113 1.23282 D33 -2.95913 -0.00001 0.00000 0.00094 0.00094 -2.95818 D34 2.98827 -0.00001 0.00000 0.00025 0.00025 2.98852 D35 0.78744 -0.00001 0.00000 0.00028 0.00028 0.78772 D36 -1.20430 -0.00001 0.00000 0.00020 0.00020 -1.20410 D37 -0.58916 0.00001 0.00000 0.00136 0.00136 -0.58781 D38 -2.78999 0.00001 0.00000 0.00139 0.00139 -2.78860 D39 1.50146 0.00001 0.00000 0.00130 0.00130 1.50276 D40 1.17117 0.00001 0.00000 0.00097 0.00097 1.17214 D41 -1.02965 0.00001 0.00000 0.00099 0.00099 -1.02866 D42 -3.02139 0.00001 0.00000 0.00091 0.00091 -3.02048 D43 -2.77226 -0.00001 0.00000 -0.00051 -0.00051 -2.77277 D44 0.62189 -0.00002 0.00000 -0.00047 -0.00047 0.62141 D45 -0.08217 0.00001 0.00000 0.00086 0.00086 -0.08132 D46 -2.97122 0.00001 0.00000 0.00090 0.00090 -2.97032 D47 1.70648 0.00001 0.00000 0.00009 0.00009 1.70657 D48 -1.18257 0.00001 0.00000 0.00013 0.00013 -1.18243 D49 -1.09189 0.00000 0.00000 0.00096 0.00096 -1.09093 D50 2.94422 0.00000 0.00000 0.00107 0.00107 2.94529 D51 0.85236 -0.00002 0.00000 0.00072 0.00072 0.85308 D52 3.12650 -0.00001 0.00000 0.00070 0.00070 3.12720 D53 0.87942 -0.00001 0.00000 0.00081 0.00081 0.88023 D54 -1.21243 -0.00003 0.00000 0.00046 0.00046 -1.21197 D55 1.01555 0.00000 0.00000 0.00121 0.00121 1.01676 D56 -1.23153 0.00000 0.00000 0.00133 0.00133 -1.23021 D57 2.95980 -0.00002 0.00000 0.00097 0.00097 2.96077 D58 -0.00059 0.00000 0.00000 0.00010 0.00010 -0.00049 D59 2.89021 -0.00001 0.00000 0.00020 0.00020 2.89041 D60 -2.89118 0.00002 0.00000 0.00039 0.00039 -2.89079 D61 -0.00038 0.00001 0.00000 0.00049 0.00049 0.00011 D62 0.12262 -0.00001 0.00000 -0.00067 -0.00067 0.12195 D63 -3.03808 0.00000 0.00000 -0.00069 -0.00069 -3.03877 D64 -0.12281 0.00001 0.00000 0.00033 0.00033 -0.12248 D65 3.03822 0.00000 0.00000 0.00014 0.00014 3.03836 D66 -0.00018 -0.00001 0.00000 -0.00146 -0.00146 -0.00164 D67 -1.82003 -0.00001 0.00000 -0.00157 -0.00157 -1.82159 D68 1.84568 -0.00001 0.00000 -0.00064 -0.00064 1.84504 D69 1.82230 -0.00001 0.00000 -0.00172 -0.00172 1.82058 D70 0.00245 -0.00001 0.00000 -0.00182 -0.00182 0.00063 D71 -2.61503 -0.00001 0.00000 -0.00090 -0.00090 -2.61593 D72 -1.84618 0.00000 0.00000 -0.00136 -0.00137 -1.84754 D73 2.61716 0.00000 0.00000 -0.00147 -0.00147 2.61569 D74 -0.00032 -0.00001 0.00000 -0.00055 -0.00055 -0.00087 D75 -1.86550 0.00001 0.00000 0.00075 0.00075 -1.86475 D76 1.25432 0.00001 0.00000 0.00095 0.00095 1.25528 D77 0.07497 0.00000 0.00000 0.00014 0.00014 0.07511 D78 -3.08840 0.00000 0.00000 0.00034 0.00034 -3.08805 D79 2.73415 0.00000 0.00000 0.00036 0.00036 2.73451 D80 -0.42921 0.00000 0.00000 0.00056 0.00056 -0.42865 D81 1.86440 0.00002 0.00000 0.00163 0.00163 1.86603 D82 -1.25579 0.00001 0.00000 0.00165 0.00165 -1.25414 D83 -0.07441 0.00001 0.00000 0.00076 0.00076 -0.07365 D84 3.08859 0.00000 0.00000 0.00078 0.00078 3.08937 D85 -2.73611 0.00001 0.00000 0.00164 0.00164 -2.73447 D86 0.42690 0.00000 0.00000 0.00166 0.00166 0.42855 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004991 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-3.014152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326635 1.197170 1.248143 2 6 0 0.134700 0.840854 1.071313 3 6 0 -0.309060 3.539157 1.059919 4 6 0 -1.579539 2.734917 1.241519 5 1 0 -1.944355 0.682852 0.506773 6 1 0 -1.631811 0.784954 2.218927 7 1 0 -2.328505 3.017948 0.496697 8 1 0 -2.001977 3.035836 2.209208 9 1 0 -0.437410 4.606982 0.899187 10 1 0 0.355527 -0.212921 0.918489 11 6 0 0.882005 3.062789 1.599012 12 1 0 1.707961 3.744934 1.787634 13 6 0 1.109842 1.677921 1.604561 14 1 0 2.110556 1.297884 1.797544 15 8 0 -1.693998 1.917725 -1.987111 16 6 0 0.199941 2.938174 -1.089776 17 6 0 0.425241 1.558476 -1.085481 18 1 0 0.953207 3.710064 -1.148372 19 1 0 1.384844 1.065663 -1.139584 20 6 0 -0.752371 0.918652 -1.711829 21 8 0 -0.971577 -0.236688 -1.961431 22 6 0 -1.119063 3.166110 -1.720037 23 8 0 -1.693480 4.190154 -1.977899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514506 0.000000 3 C 2.560427 2.734573 0.000000 4 C 1.558419 2.560285 1.514562 0.000000 5 H 1.093494 2.160124 3.337460 2.209958 0.000000 6 H 1.097942 2.107297 3.267813 2.181837 1.743438 7 H 2.209898 3.337260 2.160333 1.093534 2.366506 8 H 2.181841 3.267742 2.107170 1.097920 2.904848 9 H 3.541088 3.813221 1.087455 2.219521 4.221808 10 H 2.219616 1.087456 3.813104 3.540985 2.502274 11 C 2.912341 2.402899 1.391468 2.508884 3.852972 12 H 3.998866 3.379637 2.154132 3.482245 4.935217 13 C 2.508899 1.391379 2.402939 2.912355 3.394616 14 H 3.482279 2.154134 3.379635 3.998878 4.299611 15 O 3.334820 3.722600 3.719071 3.332410 2.794110 16 C 3.290500 3.012194 2.289421 2.939863 3.497635 17 C 2.940308 2.291541 3.010819 3.289085 2.986131 18 H 4.153986 3.718780 2.549329 3.616254 4.505484 19 H 3.615335 2.549797 3.718238 4.152544 3.733711 20 C 3.027999 2.922127 3.840072 3.564447 2.529550 21 O 3.533182 3.403305 4.881033 4.411229 2.807826 22 C 3.567899 3.843224 2.919491 3.027999 3.436039 23 O 4.415866 4.884439 3.401287 3.534876 4.305543 6 7 8 9 10 6 H 0.000000 7 H 2.904775 0.000000 8 H 2.281138 1.743454 0.000000 9 H 4.216183 2.502652 2.575368 0.000000 10 H 2.576122 4.221427 4.216421 4.884729 0.000000 11 C 3.448491 3.394773 2.947951 2.148288 3.386822 12 H 4.483478 4.299778 3.800551 2.476910 4.271897 13 C 2.948134 3.852956 3.448616 3.386878 2.148248 14 H 3.800785 4.935189 4.483622 4.271920 2.476973 15 O 4.356351 2.789695 4.353633 4.140270 4.145204 16 C 4.351917 2.986018 3.967527 2.673408 3.739884 17 C 3.968489 3.495206 4.350742 3.738510 2.675556 18 H 5.155316 3.735627 4.523388 2.632637 4.474254 19 H 4.523118 4.503087 5.154274 4.474163 2.632476 20 C 4.030152 3.430573 4.628014 4.529942 3.070255 21 O 4.353740 4.298408 5.400497 5.650629 3.171074 22 C 4.631225 2.529548 4.029327 3.066121 4.533661 23 O 5.404862 2.810863 4.354249 3.166873 5.654605 11 12 13 14 15 11 C 0.000000 12 H 1.087706 0.000000 13 C 1.403495 2.159585 0.000000 14 H 2.159546 2.479966 1.087703 0.000000 15 O 4.561496 5.400067 4.562799 5.402079 0.000000 16 C 2.776746 3.347308 3.110564 3.831138 2.330994 17 C 3.110963 3.831547 2.778357 3.349631 2.330917 18 H 2.823501 3.031667 3.425315 3.979509 3.305096 19 H 3.426553 3.981394 2.825034 3.034354 3.305084 20 C 4.269680 5.127118 3.878500 4.544872 1.400210 21 O 5.196062 6.090051 4.551300 5.097485 2.272454 22 C 3.876988 4.542120 4.270325 5.127776 1.400123 23 O 4.549546 5.093845 5.196532 6.090146 2.272448 16 17 18 19 20 16 C 0.000000 17 C 1.397979 0.000000 18 H 1.080119 2.216311 0.000000 19 H 2.216478 1.080106 2.679412 0.000000 20 C 2.317826 1.479343 3.319406 2.217378 0.000000 21 O 3.494565 2.437418 4.465726 2.815008 1.202150 22 C 1.479512 2.317762 2.217428 3.319390 2.277190 23 O 2.437470 3.494441 2.814880 4.465567 3.414557 21 22 23 21 O 0.000000 22 C 3.414536 0.000000 23 O 4.485348 1.202129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036460 -0.780953 1.443114 2 6 0 1.413349 -1.366369 0.098134 3 6 0 1.407814 1.368196 0.101829 4 6 0 1.033183 0.777461 1.445176 5 1 0 0.082541 -1.187519 1.790204 6 1 0 1.785677 -1.141677 2.160071 7 1 0 0.077505 1.178979 1.793430 8 1 0 1.780868 1.139454 2.163060 9 1 0 1.280021 2.443239 -0.000690 10 1 0 1.289040 -2.441477 -0.007940 11 6 0 2.331801 0.705569 -0.700265 12 1 0 2.868049 1.245983 -1.477115 13 6 0 2.334399 -0.697923 -0.702355 14 1 0 2.872739 -1.233976 -1.480773 15 8 0 -2.036232 -0.001677 0.407586 16 6 0 -0.414162 0.699494 -1.112540 17 6 0 -0.413359 -0.698484 -1.113570 18 1 0 -0.127636 1.340843 -1.933047 19 1 0 -0.125656 -1.338568 -1.934636 20 6 0 -1.485243 -1.139525 -0.194329 21 8 0 -1.874756 -2.244087 0.076570 22 6 0 -1.487547 1.137664 -0.193406 23 8 0 -1.879426 2.241258 0.077932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959119 0.8575946 0.6605695 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1586123089 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000478 0.000096 -0.000535 Ang= -0.08 deg. 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) = -612.679310858 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014991 0.000009359 0.000023074 2 6 0.000001488 0.000032205 -0.000028570 3 6 0.000015020 -0.000016799 -0.000010083 4 6 0.000002419 -0.000004839 0.000004237 5 1 -0.000012125 -0.000004372 -0.000010043 6 1 0.000002770 0.000001599 -0.000000359 7 1 0.000004115 0.000000273 0.000009464 8 1 -0.000004615 -0.000005411 0.000003098 9 1 -0.000011028 0.000003605 -0.000001492 10 1 -0.000017854 -0.000006129 0.000007428 11 6 0.000001612 -0.000031525 -0.000004254 12 1 0.000011453 -0.000023286 0.000005649 13 6 -0.000017073 0.000036548 0.000005041 14 1 0.000006500 0.000018883 -0.000007898 15 8 -0.000011539 0.000016548 0.000011215 16 6 -0.000010420 -0.000074791 -0.000020292 17 6 0.000018291 0.000041084 0.000030964 18 1 -0.000002270 0.000007335 -0.000005328 19 1 0.000005226 0.000006036 -0.000010819 20 6 0.000007393 -0.000002711 -0.000008052 21 8 -0.000000704 -0.000002839 0.000002576 22 6 0.000005891 -0.000008730 0.000001477 23 8 -0.000009540 0.000007957 0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074791 RMS 0.000016373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063591 RMS 0.000008838 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 40 41 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02456 0.00035 0.00329 0.00794 0.01160 Eigenvalues --- 0.01404 0.01430 0.01681 0.01914 0.02407 Eigenvalues --- 0.02546 0.02789 0.02849 0.03253 0.03610 Eigenvalues --- 0.03772 0.03855 0.04060 0.04336 0.04378 Eigenvalues --- 0.04485 0.04705 0.04945 0.05489 0.06260 Eigenvalues --- 0.06606 0.07035 0.07140 0.08172 0.09003 Eigenvalues --- 0.10142 0.10386 0.10945 0.11326 0.12263 Eigenvalues --- 0.13967 0.15350 0.17597 0.19186 0.20053 Eigenvalues --- 0.20721 0.23573 0.24768 0.25879 0.26217 Eigenvalues --- 0.27323 0.27987 0.28635 0.28945 0.29051 Eigenvalues --- 0.29282 0.29429 0.29502 0.29541 0.29828 Eigenvalues --- 0.30007 0.30928 0.32923 0.37436 0.38891 Eigenvalues --- 0.41825 0.75051 0.76068 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D19 D2 1 0.57269 0.53810 0.15833 0.14282 -0.13994 D44 D86 D71 D8 D80 1 -0.13734 -0.13294 -0.13089 -0.12733 0.12576 RFO step: Lambda0=3.002800222D-09 Lambda=-2.46882363D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240791 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 -0.00001 0.00000 0.00003 0.00003 2.86203 R2 2.94499 -0.00002 0.00000 -0.00001 -0.00001 2.94497 R3 2.06640 0.00002 0.00000 -0.00002 -0.00002 2.06638 R4 2.07481 0.00000 0.00000 -0.00001 -0.00001 2.07480 R5 2.05499 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.62933 -0.00001 0.00000 0.00002 0.00002 2.62935 R7 4.33038 -0.00001 0.00000 -0.00099 -0.00099 4.32940 R8 2.86211 0.00000 0.00000 -0.00005 -0.00005 2.86206 R9 2.05499 0.00001 0.00000 -0.00001 -0.00001 2.05499 R10 2.62949 0.00000 0.00000 -0.00003 -0.00003 2.62946 R11 4.32638 0.00000 0.00000 0.00055 0.00055 4.32693 R12 2.06648 -0.00001 0.00000 -0.00001 -0.00001 2.06647 R13 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 R14 2.05547 -0.00001 0.00000 0.00001 0.00001 2.05548 R15 2.65222 -0.00006 0.00000 -0.00001 -0.00001 2.65221 R16 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R17 2.64601 0.00001 0.00000 -0.00008 -0.00008 2.64593 R18 2.64585 -0.00001 0.00000 0.00009 0.00009 2.64594 R19 2.64180 -0.00005 0.00000 0.00010 0.00010 2.64190 R20 2.04113 0.00001 0.00000 -0.00001 -0.00001 2.04112 R21 2.79587 0.00000 0.00000 0.00005 0.00005 2.79592 R22 2.04110 0.00000 0.00000 0.00000 0.00000 2.04111 R23 2.79555 0.00000 0.00000 0.00001 0.00001 2.79556 R24 2.27173 0.00000 0.00000 0.00000 0.00000 2.27173 R25 2.27169 0.00001 0.00000 0.00000 0.00000 2.27169 A1 1.96951 -0.00001 0.00000 0.00010 0.00010 1.96962 A2 1.93398 0.00000 0.00000 -0.00002 -0.00002 1.93397 A3 1.85782 0.00000 0.00000 0.00002 0.00002 1.85784 A4 1.94932 0.00000 0.00000 -0.00001 -0.00001 1.94931 A5 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A6 1.83989 0.00000 0.00000 -0.00012 -0.00012 1.83976 A7 2.02676 -0.00001 0.00000 -0.00008 -0.00008 2.02668 A8 2.08283 0.00000 0.00000 0.00025 0.00025 2.08309 A9 1.73002 0.00001 0.00000 0.00024 0.00024 1.73026 A10 2.08807 0.00001 0.00000 -0.00006 -0.00006 2.08801 A11 1.71676 0.00000 0.00000 -0.00010 -0.00010 1.71666 A12 1.65435 0.00000 0.00000 -0.00037 -0.00037 1.65398 A13 2.02654 -0.00001 0.00000 0.00016 0.00016 2.02671 A14 2.08264 0.00000 0.00000 -0.00021 -0.00021 2.08243 A15 1.73117 0.00001 0.00000 -0.00022 -0.00022 1.73096 A16 2.08801 0.00001 0.00000 -0.00015 -0.00015 2.08787 A17 1.71653 0.00000 0.00000 0.00029 0.00029 1.71682 A18 1.65450 0.00000 0.00000 0.00037 0.00037 1.65487 A19 1.96963 -0.00001 0.00000 -0.00012 -0.00012 1.96950 A20 1.94919 0.00000 0.00000 -0.00003 -0.00003 1.94917 A21 1.90619 0.00000 0.00000 0.00004 0.00004 1.90623 A22 1.93416 0.00000 0.00000 -0.00001 -0.00001 1.93416 A23 1.85761 0.00001 0.00000 -0.00001 -0.00001 1.85760 A24 1.83989 0.00000 0.00000 0.00015 0.00015 1.84004 A25 2.09726 0.00003 0.00000 0.00011 0.00011 2.09736 A26 2.06951 0.00000 0.00000 0.00000 0.00000 2.06950 A27 2.08847 -0.00003 0.00000 -0.00004 -0.00004 2.08843 A28 2.06956 0.00001 0.00000 -0.00002 -0.00002 2.06953 A29 2.09739 0.00001 0.00000 -0.00008 -0.00008 2.09731 A30 2.08841 -0.00002 0.00000 0.00004 0.00004 2.08845 A31 1.89921 -0.00001 0.00000 -0.00001 -0.00001 1.89920 A32 1.86713 0.00000 0.00000 0.00016 0.00016 1.86729 A33 1.58919 0.00000 0.00000 -0.00072 -0.00072 1.58847 A34 1.73285 -0.00001 0.00000 0.00113 0.00113 1.73398 A35 2.20565 0.00000 0.00000 0.00005 0.00005 2.20571 A36 1.87238 0.00001 0.00000 -0.00012 -0.00012 1.87226 A37 2.08120 -0.00001 0.00000 -0.00015 -0.00015 2.08105 A38 1.86662 0.00000 0.00000 -0.00017 -0.00017 1.86645 A39 1.58770 0.00001 0.00000 0.00093 0.00093 1.58863 A40 1.73364 -0.00001 0.00000 -0.00102 -0.00101 1.73263 A41 2.20598 0.00000 0.00000 -0.00009 -0.00009 2.20589 A42 1.87262 0.00000 0.00000 0.00008 0.00008 1.87269 A43 2.08137 0.00000 0.00000 0.00006 0.00006 2.08143 A44 1.88596 0.00000 0.00000 -0.00004 -0.00004 1.88592 A45 2.12033 0.00000 0.00000 0.00003 0.00003 2.12036 A46 2.27671 0.00000 0.00000 0.00000 0.00000 2.27671 A47 1.88597 0.00000 0.00000 0.00007 0.00007 1.88603 A48 2.12047 0.00000 0.00000 -0.00006 -0.00006 2.12041 A49 2.27655 0.00000 0.00000 -0.00001 -0.00001 2.27655 D1 -2.98728 0.00000 0.00000 -0.00182 -0.00182 -2.98910 D2 0.58791 0.00000 0.00000 -0.00206 -0.00206 0.58586 D3 -1.17121 0.00000 0.00000 -0.00183 -0.00183 -1.17304 D4 -0.78655 -0.00001 0.00000 -0.00177 -0.00177 -0.78832 D5 2.78865 0.00000 0.00000 -0.00201 -0.00201 2.78664 D6 1.02953 0.00000 0.00000 -0.00178 -0.00178 1.02774 D7 1.20530 0.00000 0.00000 -0.00191 -0.00191 1.20339 D8 -1.50269 0.00000 0.00000 -0.00215 -0.00215 -1.50484 D9 3.02137 0.00000 0.00000 -0.00193 -0.00193 3.01945 D10 -0.00016 0.00000 0.00000 0.00280 0.00280 0.00264 D11 2.19255 0.00000 0.00000 0.00267 0.00267 2.19522 D12 -2.06251 0.00000 0.00000 0.00286 0.00286 -2.05965 D13 -2.19265 0.00000 0.00000 0.00276 0.00276 -2.18989 D14 0.00007 0.00000 0.00000 0.00263 0.00263 0.00269 D15 2.02819 0.00000 0.00000 0.00282 0.00282 2.03101 D16 2.06236 0.00000 0.00000 0.00290 0.00290 2.06526 D17 -2.02811 0.00000 0.00000 0.00278 0.00278 -2.02534 D18 0.00001 0.00000 0.00000 0.00297 0.00297 0.00298 D19 -0.62085 -0.00001 0.00000 0.00015 0.00015 -0.62070 D20 2.77276 0.00000 0.00000 0.00043 0.00043 2.77319 D21 2.96967 0.00000 0.00000 -0.00009 -0.00010 2.96957 D22 0.08009 0.00001 0.00000 0.00019 0.00019 0.08028 D23 1.18159 0.00000 0.00000 0.00026 0.00026 1.18186 D24 -1.70798 0.00001 0.00000 0.00055 0.00054 -1.70744 D25 1.09387 0.00000 0.00000 -0.00301 -0.00301 1.09086 D26 -2.94274 0.00000 0.00000 -0.00277 -0.00277 -2.94551 D27 -0.85056 0.00000 0.00000 -0.00264 -0.00264 -0.85320 D28 -3.12427 -0.00001 0.00000 -0.00306 -0.00306 -3.12733 D29 -0.87769 -0.00001 0.00000 -0.00283 -0.00283 -0.88052 D30 1.21449 -0.00001 0.00000 -0.00270 -0.00270 1.21179 D31 -1.01376 0.00000 0.00000 -0.00323 -0.00323 -1.01699 D32 1.23282 0.00000 0.00000 -0.00299 -0.00299 1.22982 D33 -2.95818 0.00000 0.00000 -0.00286 -0.00286 -2.96105 D34 2.98852 0.00000 0.00000 -0.00156 -0.00156 2.98696 D35 0.78772 0.00000 0.00000 -0.00142 -0.00142 0.78630 D36 -1.20410 0.00000 0.00000 -0.00159 -0.00159 -1.20569 D37 -0.58781 0.00000 0.00000 -0.00207 -0.00207 -0.58987 D38 -2.78860 0.00000 0.00000 -0.00193 -0.00193 -2.79054 D39 1.50276 0.00000 0.00000 -0.00210 -0.00210 1.50066 D40 1.17214 0.00000 0.00000 -0.00182 -0.00182 1.17032 D41 -1.02866 0.00000 0.00000 -0.00168 -0.00168 -1.03034 D42 -3.02048 0.00000 0.00000 -0.00185 -0.00185 -3.02233 D43 -2.77277 0.00000 0.00000 0.00045 0.00044 -2.77233 D44 0.62141 0.00001 0.00000 0.00016 0.00016 0.62157 D45 -0.08132 0.00000 0.00000 0.00000 0.00000 -0.08132 D46 -2.97032 0.00000 0.00000 -0.00029 -0.00029 -2.97061 D47 1.70657 0.00000 0.00000 0.00052 0.00052 1.70710 D48 -1.18243 0.00000 0.00000 0.00024 0.00024 -1.18219 D49 -1.09093 -0.00001 0.00000 -0.00302 -0.00302 -1.09395 D50 2.94529 0.00000 0.00000 -0.00283 -0.00283 2.94245 D51 0.85308 0.00000 0.00000 -0.00267 -0.00267 0.85041 D52 3.12720 0.00000 0.00000 -0.00321 -0.00321 3.12399 D53 0.88023 0.00000 0.00000 -0.00302 -0.00302 0.87721 D54 -1.21197 0.00001 0.00000 -0.00286 -0.00286 -1.21483 D55 1.01676 -0.00001 0.00000 -0.00320 -0.00320 1.01357 D56 -1.23021 0.00000 0.00000 -0.00300 -0.00301 -1.23321 D57 2.96077 0.00000 0.00000 -0.00284 -0.00284 2.95793 D58 -0.00049 0.00000 0.00000 0.00081 0.00081 0.00033 D59 2.89041 0.00000 0.00000 0.00052 0.00052 2.89093 D60 -2.89079 0.00000 0.00000 0.00051 0.00051 -2.89028 D61 0.00011 0.00000 0.00000 0.00021 0.00021 0.00032 D62 0.12195 0.00000 0.00000 0.00047 0.00047 0.12242 D63 -3.03877 0.00000 0.00000 0.00043 0.00043 -3.03834 D64 -0.12248 0.00000 0.00000 0.00018 0.00018 -0.12230 D65 3.03836 0.00000 0.00000 -0.00002 -0.00002 3.03834 D66 -0.00164 0.00001 0.00000 0.00353 0.00353 0.00189 D67 -1.82159 0.00000 0.00000 0.00247 0.00247 -1.81913 D68 1.84504 0.00000 0.00000 0.00235 0.00235 1.84739 D69 1.82058 0.00001 0.00000 0.00272 0.00272 1.82330 D70 0.00063 0.00000 0.00000 0.00166 0.00166 0.00229 D71 -2.61593 0.00000 0.00000 0.00155 0.00155 -2.61438 D72 -1.84754 0.00001 0.00000 0.00225 0.00225 -1.84530 D73 2.61569 0.00000 0.00000 0.00118 0.00118 2.61687 D74 -0.00087 0.00000 0.00000 0.00107 0.00107 0.00020 D75 -1.86475 0.00000 0.00000 -0.00139 -0.00139 -1.86614 D76 1.25528 0.00000 0.00000 -0.00117 -0.00117 1.25411 D77 0.07511 0.00000 0.00000 -0.00081 -0.00081 0.07430 D78 -3.08805 0.00000 0.00000 -0.00059 -0.00059 -3.08864 D79 2.73451 0.00000 0.00000 -0.00117 -0.00117 2.73333 D80 -0.42865 0.00000 0.00000 -0.00095 -0.00095 -0.42961 D81 1.86603 -0.00001 0.00000 -0.00155 -0.00155 1.86448 D82 -1.25414 0.00000 0.00000 -0.00150 -0.00150 -1.25564 D83 -0.07365 -0.00001 0.00000 -0.00098 -0.00098 -0.07464 D84 3.08937 0.00000 0.00000 -0.00094 -0.00094 3.08843 D85 -2.73447 0.00000 0.00000 -0.00103 -0.00103 -2.73550 D86 0.42855 0.00000 0.00000 -0.00099 -0.00099 0.42757 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010303 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.218814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327769 1.198868 1.246636 2 6 0 0.133351 0.841208 1.070612 3 6 0 -0.307904 3.539888 1.060599 4 6 0 -1.579018 2.736890 1.243017 5 1 0 -1.945281 0.686803 0.503552 6 1 0 -1.634513 0.784882 2.216165 7 1 0 -2.328849 3.021964 0.499850 8 1 0 -1.999433 3.036695 2.211941 9 1 0 -0.435134 4.607915 0.900341 10 1 0 0.353174 -0.212744 0.917552 11 6 0 0.882872 3.062193 1.599114 12 1 0 1.709619 3.743391 1.787731 13 6 0 1.109222 1.677085 1.604421 14 1 0 2.109499 1.295899 1.797399 15 8 0 -1.693424 1.913920 -1.987011 16 6 0 0.198599 2.938325 -1.089835 17 6 0 0.426413 1.558985 -1.085235 18 1 0 0.950366 3.711596 -1.149409 19 1 0 1.386995 1.067999 -1.138600 20 6 0 -0.749609 0.916842 -1.712206 21 8 0 -0.966124 -0.238846 -1.962534 22 6 0 -1.121142 3.163504 -1.719608 23 8 0 -1.697869 4.186345 -1.977086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514522 0.000000 3 C 2.560295 2.734535 0.000000 4 C 1.558413 2.560379 1.514535 0.000000 5 H 1.093484 2.160118 3.336376 2.209935 0.000000 6 H 1.097935 2.107322 3.268835 2.181841 1.743342 7 H 2.209871 3.338247 2.160302 1.093531 2.366456 8 H 2.181870 3.266735 2.107145 1.097928 2.905774 9 H 3.540949 3.813168 1.087452 2.219602 4.220558 10 H 2.219576 1.087458 3.813101 3.541135 2.502695 11 C 2.912586 2.402888 1.391452 2.508692 3.852426 12 H 3.999138 3.379578 2.154189 3.482082 4.934586 13 C 2.509109 1.391390 2.402920 2.912118 3.394490 14 H 3.482466 2.154095 3.379675 3.998619 4.299568 15 O 3.331888 3.719795 3.721742 3.335183 2.787858 16 C 3.288557 3.011593 2.289714 2.939847 3.493488 17 C 2.940147 2.291019 3.011279 3.290892 2.984942 18 H 4.152678 3.719561 2.548894 3.615458 4.501825 19 H 3.616134 2.550232 3.717445 4.153858 3.734440 20 C 3.027962 2.920516 3.842385 3.568450 2.528267 21 O 3.535051 3.402255 4.883792 4.416582 2.810188 22 C 3.563860 3.840851 2.921056 3.028002 3.428658 23 O 4.410712 4.881779 3.402564 3.533286 4.296693 6 7 8 9 10 6 H 0.000000 7 H 2.903855 0.000000 8 H 2.281195 1.743556 0.000000 9 H 4.217284 2.502357 2.576054 0.000000 10 H 2.575375 4.222684 4.215336 4.884719 0.000000 11 C 3.450235 3.394872 2.946844 2.148181 3.386786 12 H 4.485482 4.299804 3.799531 2.476858 4.271786 13 C 2.949294 3.853454 3.446934 3.386817 2.148220 14 H 3.801859 4.935775 4.481690 4.271923 2.476855 15 O 4.352572 2.795711 4.357231 4.144600 4.140984 16 C 4.350546 2.986986 3.967713 2.673939 3.739349 17 C 3.968110 3.499181 4.351979 3.739084 2.674985 18 H 5.155030 3.734822 4.522773 2.631439 4.475423 19 H 4.523728 4.506661 5.154589 4.473080 2.633790 20 C 4.028966 3.437837 4.631929 4.533025 3.067201 21 O 4.353882 4.307346 5.405843 5.654123 3.167985 22 C 4.627278 2.530727 4.030453 3.069375 4.530703 23 O 5.399752 2.808760 4.354375 3.170459 5.651344 11 12 13 14 15 11 C 0.000000 12 H 1.087712 0.000000 13 C 1.403490 2.159560 0.000000 14 H 2.159566 2.479963 1.087704 0.000000 15 O 4.562469 5.401513 4.561721 5.400549 0.000000 16 C 2.777412 3.348387 3.111105 3.832130 2.331112 17 C 3.110260 3.830428 2.777485 3.348369 2.330855 18 H 2.825005 3.033853 3.427542 3.982820 3.304972 19 H 3.424329 3.978093 2.823528 3.032168 3.305203 20 C 4.269937 5.127059 3.877271 4.542632 1.400167 21 O 5.196247 6.089524 4.549837 5.094311 2.272436 22 C 3.878176 4.544326 4.270027 5.127800 1.400169 23 O 4.551170 5.097158 5.196473 6.090769 2.272451 16 17 18 19 20 16 C 0.000000 17 C 1.398034 0.000000 18 H 1.080116 2.216388 0.000000 19 H 2.216480 1.080108 2.679434 0.000000 20 C 2.317938 1.479347 3.319232 2.217420 0.000000 21 O 3.494653 2.437419 4.465434 2.814939 1.202147 22 C 1.479539 2.317722 2.217358 3.319558 2.277187 23 O 2.437490 3.494422 2.814886 4.465817 3.414528 21 22 23 21 O 0.000000 22 C 3.414533 0.000000 23 O 4.485306 1.202127 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032882 -0.776981 1.445376 2 6 0 1.408928 -1.368166 0.102667 3 6 0 1.412230 1.366362 0.097307 4 6 0 1.036773 0.781425 1.442929 5 1 0 0.076641 -1.178133 1.792345 6 1 0 1.779352 -1.139085 2.164490 7 1 0 0.083393 1.188313 1.791237 8 1 0 1.787168 1.142089 2.158662 9 1 0 1.287903 2.441447 -0.008931 10 1 0 1.281418 -2.443259 0.000294 11 6 0 2.333887 0.698127 -0.702786 12 1 0 2.871667 1.234121 -1.481644 13 6 0 2.332298 -0.705360 -0.699855 14 1 0 2.869096 -1.245835 -1.476279 15 8 0 -2.036164 0.001214 0.407662 16 6 0 -0.413031 0.698659 -1.113224 17 6 0 -0.414318 -0.699374 -1.112759 18 1 0 -0.126349 1.338747 -1.934656 19 1 0 -0.126977 -1.340686 -1.932995 20 6 0 -1.487377 -1.137938 -0.193697 21 8 0 -1.879200 -2.241617 0.077458 22 6 0 -1.485379 1.139248 -0.193991 23 8 0 -1.875220 2.243687 0.076840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959283 0.8575884 0.6605670 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1598611719 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001003 0.000003 0.000970 Ang= 0.16 deg. 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) = -612.679310762 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017256 0.000003345 0.000040314 2 6 0.000001846 0.000016240 -0.000050779 3 6 0.000027125 -0.000011758 -0.000014342 4 6 0.000002549 -0.000011579 -0.000005624 5 1 -0.000024606 -0.000009894 -0.000002599 6 1 0.000006197 0.000005310 0.000003337 7 1 0.000009093 0.000002877 0.000000644 8 1 -0.000009585 -0.000006781 -0.000000535 9 1 -0.000024298 0.000002792 -0.000009294 10 1 -0.000020287 -0.000007359 0.000003778 11 6 0.000010608 -0.000044374 -0.000000716 12 1 0.000007250 -0.000022249 0.000003217 13 6 -0.000003889 0.000066783 0.000019286 14 1 0.000003848 0.000019354 -0.000004072 15 8 -0.000008012 0.000029357 0.000013247 16 6 -0.000015251 -0.000094282 -0.000012693 17 6 -0.000004279 0.000064875 0.000031214 18 1 0.000008053 0.000002914 0.000005875 19 1 0.000001004 -0.000000509 -0.000020455 20 6 0.000013771 -0.000001268 -0.000013654 21 8 -0.000001915 -0.000003620 0.000010973 22 6 0.000014799 -0.000012322 -0.000002785 23 8 -0.000011280 0.000012148 0.000005662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094282 RMS 0.000022008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076887 RMS 0.000011007 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 40 41 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02411 0.00168 0.00330 0.00511 0.01037 Eigenvalues --- 0.01287 0.01514 0.01684 0.01879 0.02396 Eigenvalues --- 0.02563 0.02757 0.02841 0.03247 0.03610 Eigenvalues --- 0.03749 0.03848 0.04064 0.04343 0.04377 Eigenvalues --- 0.04484 0.04696 0.04963 0.05474 0.06260 Eigenvalues --- 0.06600 0.07037 0.07119 0.08170 0.09023 Eigenvalues --- 0.10170 0.10394 0.10993 0.11395 0.12268 Eigenvalues --- 0.13966 0.15081 0.17583 0.19100 0.20048 Eigenvalues --- 0.20541 0.23468 0.24770 0.25864 0.26154 Eigenvalues --- 0.27317 0.27984 0.28634 0.28943 0.29050 Eigenvalues --- 0.29283 0.29426 0.29503 0.29539 0.29824 Eigenvalues --- 0.30000 0.30953 0.32278 0.37491 0.38924 Eigenvalues --- 0.41800 0.75052 0.76068 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D71 D19 1 0.58747 0.54806 0.15709 -0.13568 0.13241 D86 D44 D2 D80 D85 1 -0.12759 -0.12541 -0.12470 0.11965 -0.11843 RFO step: Lambda0=1.370893093D-08 Lambda=-3.98538502D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144202 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00000 0.00000 -0.00002 -0.00002 2.86201 R2 2.94497 -0.00002 0.00000 -0.00005 -0.00005 2.94492 R3 2.06638 0.00002 0.00000 0.00010 0.00010 2.06648 R4 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R5 2.05500 0.00000 0.00000 0.00001 0.00001 2.05501 R6 2.62935 0.00002 0.00000 0.00003 0.00003 2.62938 R7 4.32940 0.00000 0.00000 -0.00023 -0.00023 4.32917 R8 2.86206 0.00000 0.00000 0.00003 0.00003 2.86208 R9 2.05499 0.00001 0.00000 0.00002 0.00002 2.05501 R10 2.62946 0.00000 0.00000 -0.00004 -0.00004 2.62942 R11 4.32693 -0.00001 0.00000 0.00093 0.00093 4.32787 R12 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06646 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R15 2.65221 -0.00008 0.00000 -0.00012 -0.00012 2.65209 R16 2.05546 -0.00001 0.00000 -0.00001 -0.00001 2.05545 R17 2.64593 0.00001 0.00000 0.00009 0.00009 2.64602 R18 2.64594 -0.00002 0.00000 -0.00006 -0.00006 2.64588 R19 2.64190 -0.00007 0.00000 -0.00025 -0.00025 2.64166 R20 2.04112 0.00001 0.00000 0.00002 0.00002 2.04114 R21 2.79592 -0.00001 0.00000 -0.00017 -0.00017 2.79575 R22 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R23 2.79556 -0.00001 0.00000 0.00006 0.00006 2.79562 R24 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 R25 2.27169 0.00001 0.00000 0.00003 0.00003 2.27172 A1 1.96962 -0.00001 0.00000 -0.00006 -0.00006 1.96955 A2 1.93397 0.00001 0.00000 0.00010 0.00010 1.93407 A3 1.85784 0.00001 0.00000 -0.00007 -0.00007 1.85777 A4 1.94931 0.00000 0.00000 -0.00005 -0.00005 1.94926 A5 1.90618 0.00000 0.00000 -0.00001 -0.00001 1.90618 A6 1.83976 0.00000 0.00000 0.00010 0.00010 1.83986 A7 2.02668 -0.00001 0.00000 -0.00018 -0.00018 2.02650 A8 2.08309 0.00000 0.00000 -0.00027 -0.00027 2.08281 A9 1.73026 0.00001 0.00000 0.00025 0.00025 1.73051 A10 2.08801 0.00001 0.00000 0.00015 0.00015 2.08816 A11 1.71666 0.00000 0.00000 0.00013 0.00013 1.71679 A12 1.65398 -0.00001 0.00000 0.00031 0.00031 1.65428 A13 2.02671 -0.00001 0.00000 -0.00021 -0.00021 2.02649 A14 2.08243 0.00000 0.00000 0.00024 0.00024 2.08267 A15 1.73096 0.00000 0.00000 -0.00011 -0.00011 1.73085 A16 2.08787 0.00001 0.00000 0.00025 0.00025 2.08812 A17 1.71682 0.00000 0.00000 -0.00007 -0.00007 1.71675 A18 1.65487 0.00000 0.00000 -0.00043 -0.00043 1.65444 A19 1.96950 0.00000 0.00000 0.00007 0.00007 1.96957 A20 1.94917 0.00000 0.00000 0.00009 0.00009 1.94926 A21 1.90623 0.00000 0.00000 -0.00007 -0.00007 1.90616 A22 1.93416 0.00000 0.00000 -0.00006 -0.00006 1.93410 A23 1.85760 0.00001 0.00000 0.00010 0.00011 1.85771 A24 1.84004 0.00000 0.00000 -0.00015 -0.00015 1.83989 A25 2.09736 0.00002 0.00000 0.00013 0.00013 2.09750 A26 2.06950 0.00000 0.00000 0.00002 0.00002 2.06953 A27 2.08843 -0.00002 0.00000 -0.00018 -0.00018 2.08825 A28 2.06953 0.00000 0.00000 0.00001 0.00001 2.06954 A29 2.09731 0.00002 0.00000 0.00018 0.00019 2.09750 A30 2.08845 -0.00002 0.00000 -0.00020 -0.00020 2.08825 A31 1.89920 -0.00001 0.00000 -0.00002 -0.00002 1.89918 A32 1.86729 0.00000 0.00000 -0.00027 -0.00027 1.86702 A33 1.58847 0.00000 0.00000 0.00021 0.00021 1.58868 A34 1.73398 -0.00002 0.00000 -0.00102 -0.00102 1.73296 A35 2.20571 -0.00001 0.00000 0.00011 0.00011 2.20582 A36 1.87226 0.00002 0.00000 0.00024 0.00024 1.87250 A37 2.08105 -0.00001 0.00000 0.00015 0.00015 2.08120 A38 1.86645 0.00000 0.00000 0.00027 0.00027 1.86672 A39 1.58863 0.00001 0.00000 -0.00022 -0.00022 1.58841 A40 1.73263 -0.00001 0.00000 0.00034 0.00034 1.73297 A41 2.20589 0.00000 0.00000 0.00003 0.00003 2.20592 A42 1.87269 0.00000 0.00000 -0.00014 -0.00014 1.87255 A43 2.08143 0.00000 0.00000 -0.00007 -0.00007 2.08136 A44 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A45 2.12036 0.00001 0.00000 0.00001 0.00001 2.12038 A46 2.27671 0.00000 0.00000 -0.00003 -0.00003 2.27668 A47 1.88603 0.00000 0.00000 -0.00009 -0.00009 1.88594 A48 2.12041 0.00000 0.00000 0.00003 0.00003 2.12044 A49 2.27655 0.00000 0.00000 0.00006 0.00006 2.27660 D1 -2.98910 0.00000 0.00000 0.00105 0.00105 -2.98805 D2 0.58586 0.00001 0.00000 0.00172 0.00172 0.58758 D3 -1.17304 0.00001 0.00000 0.00128 0.00128 -1.17175 D4 -0.78832 0.00000 0.00000 0.00102 0.00102 -0.78730 D5 2.78664 0.00000 0.00000 0.00169 0.00169 2.78833 D6 1.02774 0.00000 0.00000 0.00125 0.00125 1.02900 D7 1.20339 0.00000 0.00000 0.00114 0.00114 1.20452 D8 -1.50484 0.00001 0.00000 0.00181 0.00181 -1.50303 D9 3.01945 0.00001 0.00000 0.00138 0.00138 3.02082 D10 0.00264 -0.00001 0.00000 -0.00227 -0.00227 0.00037 D11 2.19522 -0.00001 0.00000 -0.00223 -0.00223 2.19299 D12 -2.05965 -0.00001 0.00000 -0.00240 -0.00240 -2.06205 D13 -2.18989 -0.00001 0.00000 -0.00232 -0.00232 -2.19221 D14 0.00269 -0.00001 0.00000 -0.00228 -0.00228 0.00041 D15 2.03101 -0.00001 0.00000 -0.00245 -0.00245 2.02856 D16 2.06526 0.00000 0.00000 -0.00241 -0.00241 2.06286 D17 -2.02534 0.00000 0.00000 -0.00237 -0.00237 -2.02770 D18 0.00298 -0.00001 0.00000 -0.00254 -0.00254 0.00044 D19 -0.62070 -0.00001 0.00000 -0.00034 -0.00034 -0.62104 D20 2.77319 -0.00001 0.00000 -0.00027 -0.00027 2.77293 D21 2.96957 0.00000 0.00000 0.00045 0.00045 2.97002 D22 0.08028 0.00001 0.00000 0.00052 0.00052 0.08080 D23 1.18186 0.00000 0.00000 0.00007 0.00007 1.18193 D24 -1.70744 0.00000 0.00000 0.00015 0.00015 -1.70729 D25 1.09086 0.00000 0.00000 0.00160 0.00160 1.09246 D26 -2.94551 0.00000 0.00000 0.00162 0.00162 -2.94389 D27 -0.85320 0.00000 0.00000 0.00154 0.00154 -0.85166 D28 -3.12733 -0.00001 0.00000 0.00152 0.00152 -3.12582 D29 -0.88052 -0.00001 0.00000 0.00153 0.00153 -0.87899 D30 1.21179 -0.00001 0.00000 0.00146 0.00146 1.21325 D31 -1.01699 0.00000 0.00000 0.00176 0.00176 -1.01522 D32 1.22982 0.00001 0.00000 0.00178 0.00178 1.23161 D33 -2.96105 0.00001 0.00000 0.00171 0.00171 -2.95934 D34 2.98696 0.00000 0.00000 0.00101 0.00101 2.98797 D35 0.78630 0.00000 0.00000 0.00089 0.00089 0.78719 D36 -1.20569 0.00000 0.00000 0.00104 0.00104 -1.20465 D37 -0.58987 0.00000 0.00000 0.00172 0.00172 -0.58815 D38 -2.79054 0.00000 0.00000 0.00160 0.00160 -2.78893 D39 1.50066 0.00000 0.00000 0.00175 0.00175 1.50241 D40 1.17032 0.00000 0.00000 0.00121 0.00121 1.17153 D41 -1.03034 0.00000 0.00000 0.00109 0.00109 -1.02925 D42 -3.02233 0.00000 0.00000 0.00124 0.00124 -3.02109 D43 -2.77233 0.00000 0.00000 -0.00047 -0.00047 -2.77280 D44 0.62157 0.00001 0.00000 -0.00033 -0.00033 0.62124 D45 -0.08132 0.00000 0.00000 0.00015 0.00015 -0.08117 D46 -2.97061 0.00000 0.00000 0.00029 0.00029 -2.97032 D47 1.70710 0.00000 0.00000 -0.00014 -0.00014 1.70696 D48 -1.18219 0.00000 0.00000 0.00000 0.00000 -1.18219 D49 -1.09395 0.00000 0.00000 0.00166 0.00166 -1.09229 D50 2.94245 0.00000 0.00000 0.00153 0.00153 2.94398 D51 0.85041 0.00001 0.00000 0.00145 0.00145 0.85186 D52 3.12399 0.00001 0.00000 0.00193 0.00193 3.12592 D53 0.87721 0.00001 0.00000 0.00180 0.00180 0.87901 D54 -1.21483 0.00002 0.00000 0.00172 0.00172 -1.21311 D55 1.01357 0.00000 0.00000 0.00178 0.00178 1.01535 D56 -1.23321 0.00000 0.00000 0.00165 0.00165 -1.23157 D57 2.95793 0.00001 0.00000 0.00156 0.00156 2.95950 D58 0.00033 0.00000 0.00000 -0.00035 -0.00035 -0.00003 D59 2.89093 0.00000 0.00000 -0.00037 -0.00037 2.89056 D60 -2.89028 0.00000 0.00000 -0.00026 -0.00026 -2.89054 D61 0.00032 0.00000 0.00000 -0.00028 -0.00028 0.00004 D62 0.12242 0.00000 0.00000 -0.00013 -0.00013 0.12229 D63 -3.03834 0.00000 0.00000 -0.00017 -0.00017 -3.03851 D64 -0.12230 0.00000 0.00000 -0.00008 -0.00008 -0.12238 D65 3.03834 0.00000 0.00000 0.00011 0.00011 3.03845 D66 0.00189 0.00000 0.00000 -0.00195 -0.00195 -0.00006 D67 -1.81913 -0.00001 0.00000 -0.00189 -0.00189 -1.82102 D68 1.84739 -0.00001 0.00000 -0.00151 -0.00151 1.84588 D69 1.82330 0.00000 0.00000 -0.00184 -0.00184 1.82147 D70 0.00229 -0.00001 0.00000 -0.00178 -0.00178 0.00051 D71 -2.61438 0.00000 0.00000 -0.00140 -0.00140 -2.61578 D72 -1.84530 0.00001 0.00000 -0.00079 -0.00079 -1.84609 D73 2.61687 0.00000 0.00000 -0.00073 -0.00073 2.61614 D74 0.00020 0.00000 0.00000 -0.00035 -0.00035 -0.00015 D75 -1.86614 0.00000 0.00000 0.00091 0.00091 -1.86523 D76 1.25411 -0.00001 0.00000 0.00070 0.00070 1.25480 D77 0.07430 0.00000 0.00000 0.00028 0.00028 0.07458 D78 -3.08864 0.00000 0.00000 0.00007 0.00007 -3.08857 D79 2.73333 0.00001 0.00000 0.00122 0.00122 2.73456 D80 -0.42961 0.00000 0.00000 0.00101 0.00101 -0.42860 D81 1.86448 -0.00001 0.00000 0.00070 0.00069 1.86517 D82 -1.25564 0.00000 0.00000 0.00075 0.00075 -1.25489 D83 -0.07464 0.00000 0.00000 0.00031 0.00031 -0.07433 D84 3.08843 0.00000 0.00000 0.00036 0.00036 3.08879 D85 -2.73550 0.00000 0.00000 0.00062 0.00062 -2.73488 D86 0.42757 0.00001 0.00000 0.00067 0.00067 0.42824 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-1.924188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327122 1.197959 1.247491 2 6 0 0.134086 0.841137 1.070606 3 6 0 -0.308636 3.539550 1.060489 4 6 0 -1.579405 2.735777 1.242016 5 1 0 -1.945056 0.684486 0.505656 6 1 0 -1.632568 0.785113 2.217909 7 1 0 -2.328458 3.019691 0.497635 8 1 0 -2.001427 3.036169 2.210061 9 1 0 -0.436637 4.607464 0.900003 10 1 0 0.354265 -0.212780 0.917767 11 6 0 0.882316 3.062513 1.599144 12 1 0 1.708728 3.744049 1.787928 13 6 0 1.109526 1.677611 1.604315 14 1 0 2.110150 1.297250 1.797103 15 8 0 -1.693779 1.916057 -1.986671 16 6 0 0.199590 2.938093 -1.090094 17 6 0 0.425928 1.558643 -1.085366 18 1 0 0.952146 3.710668 -1.148891 19 1 0 1.385940 1.066593 -1.139385 20 6 0 -0.751149 0.917816 -1.711784 21 8 0 -0.969242 -0.237683 -1.961593 22 6 0 -1.119837 3.164939 -1.719712 23 8 0 -1.695318 4.188492 -1.977223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514510 0.000000 3 C 2.560339 2.734509 0.000000 4 C 1.558384 2.560292 1.514548 0.000000 5 H 1.093534 2.160218 3.337230 2.209915 0.000000 6 H 1.097930 2.107251 3.267926 2.181808 1.743441 7 H 2.209902 3.337441 2.160263 1.093522 2.366484 8 H 2.181798 3.267558 2.107238 1.097930 2.904924 9 H 3.540965 3.813141 1.087465 2.219482 4.221445 10 H 2.219451 1.087464 3.813107 3.540933 2.502359 11 C 2.912360 2.402855 1.391430 2.508857 3.852890 12 H 3.998879 3.379489 2.154239 3.482305 4.935108 13 C 2.508913 1.391408 2.402863 2.912271 3.394675 14 H 3.482352 2.154220 3.379503 3.998787 4.299769 15 O 3.333153 3.720684 3.720153 3.333083 2.791344 16 C 3.289867 3.011668 2.290208 2.940151 3.496380 17 C 2.940324 2.290896 3.011358 3.289941 2.986146 18 H 4.153483 3.718817 2.549551 3.616019 4.504341 19 H 3.615956 2.549908 3.718407 4.153373 3.734662 20 C 3.027794 2.920825 3.841199 3.565940 2.529209 21 O 3.533747 3.402266 4.882301 4.413261 2.808901 22 C 3.565988 3.841647 2.920257 3.027740 3.433060 23 O 4.413348 4.882701 3.401722 3.533740 4.301758 6 7 8 9 10 6 H 0.000000 7 H 2.904642 0.000000 8 H 2.281090 1.743451 0.000000 9 H 4.216337 2.502380 2.575614 0.000000 10 H 2.575590 4.221656 4.216038 4.884730 0.000000 11 C 3.448777 3.394734 2.947861 2.148326 3.386836 12 H 4.483798 4.299816 3.800598 2.477194 4.271796 13 C 2.948242 3.853005 3.448280 3.386844 2.148334 14 H 3.800960 4.935247 4.483240 4.271819 2.477207 15 O 4.354455 2.791523 4.354521 4.142096 4.142727 16 C 4.351438 2.986397 3.968012 2.674335 3.739442 17 C 3.968297 3.496741 4.351434 3.739120 2.674998 18 H 5.155091 3.735085 4.523395 2.632665 4.474593 19 H 4.523499 4.504572 5.154830 4.474221 2.633063 20 C 4.029516 3.433266 4.629415 4.531429 3.068342 21 O 4.353659 4.301831 5.402426 5.652242 3.169070 22 C 4.629398 2.529523 4.029503 3.067661 4.531915 23 O 5.402413 2.809250 4.353723 3.168319 5.652694 11 12 13 14 15 11 C 0.000000 12 H 1.087699 0.000000 13 C 1.403427 2.159381 0.000000 14 H 2.159380 2.479526 1.087700 0.000000 15 O 4.561655 5.400575 4.561858 5.400902 0.000000 16 C 2.777336 3.348145 3.110730 3.831255 2.330934 17 C 3.110709 3.831109 2.777741 3.348665 2.330934 18 H 2.824300 3.032892 3.426110 3.980508 3.305061 19 H 3.425912 3.980216 2.824470 3.033256 3.305170 20 C 4.269681 5.127043 3.877616 4.543489 1.400214 21 O 5.195999 6.089714 4.550310 5.095730 2.272482 22 C 3.877358 4.543092 4.269819 5.127287 1.400137 23 O 4.549992 5.095235 5.196065 6.089861 2.272456 16 17 18 19 20 16 C 0.000000 17 C 1.397904 0.000000 18 H 1.080125 2.216338 0.000000 19 H 2.216386 1.080117 2.679440 0.000000 20 C 2.317741 1.479381 3.319350 2.217413 0.000000 21 O 3.494457 2.437428 4.465612 2.814967 1.202142 22 C 1.479448 2.317752 2.217380 3.319451 2.277182 23 O 2.437452 3.494453 2.814874 4.465689 3.414563 21 22 23 21 O 0.000000 22 C 3.414531 0.000000 23 O 4.485360 1.202145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034711 -0.779252 1.444133 2 6 0 1.410799 -1.367207 0.100032 3 6 0 1.410091 1.367302 0.099987 4 6 0 1.034583 0.779132 1.444199 5 1 0 0.079847 -1.183400 1.791577 6 1 0 1.783002 -1.140581 2.161734 7 1 0 0.079807 1.183084 1.792070 8 1 0 1.783135 1.140509 2.161504 9 1 0 1.283942 2.442402 -0.004060 10 1 0 1.284945 -2.442328 -0.004151 11 6 0 2.332817 0.701977 -0.701262 12 1 0 2.870006 1.240146 -1.479008 13 6 0 2.333158 -0.701450 -0.701240 14 1 0 2.870642 -1.239380 -1.478950 15 8 0 -2.035919 -0.000118 0.407750 16 6 0 -0.413799 0.698965 -1.113192 17 6 0 -0.413840 -0.698938 -1.113356 18 1 0 -0.126908 1.339780 -1.933997 19 1 0 -0.126594 -1.339660 -1.934099 20 6 0 -1.486191 -1.138680 -0.193977 21 8 0 -1.876791 -2.242789 0.077171 22 6 0 -1.486326 1.138502 -0.193812 23 8 0 -1.877020 2.242572 0.077368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958827 0.8576949 0.6606476 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1765566200 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000540 0.000001 -0.000479 Ang= -0.08 deg. 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) = -612.679310943 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005483 0.000003700 0.000000526 2 6 0.000010747 -0.000002824 -0.000002126 3 6 0.000005462 0.000001898 0.000005643 4 6 0.000006237 0.000000908 0.000009239 5 1 0.000004398 0.000002007 0.000010028 6 1 0.000002418 -0.000000386 0.000003184 7 1 0.000000742 -0.000000364 0.000002128 8 1 0.000001413 0.000001874 0.000000635 9 1 0.000000462 -0.000002344 -0.000005810 10 1 0.000002458 0.000002304 -0.000002526 11 6 -0.000008977 0.000009357 -0.000001810 12 1 0.000000584 0.000001826 -0.000000762 13 6 -0.000005662 -0.000013806 -0.000003995 14 1 0.000000513 -0.000001795 -0.000003650 15 8 -0.000001445 -0.000008144 0.000001177 16 6 0.000001432 0.000007455 -0.000005154 17 6 -0.000001443 0.000000743 0.000011988 18 1 0.000000050 -0.000003479 -0.000000345 19 1 -0.000001130 0.000002567 -0.000007037 20 6 -0.000005124 -0.000000655 -0.000010965 21 8 -0.000004157 -0.000000594 0.000002140 22 6 -0.000001673 0.000003412 -0.000005465 23 8 -0.000001822 -0.000003659 0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013806 RMS 0.000004832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012052 RMS 0.000002667 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 28 29 30 33 35 37 38 39 40 41 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02404 0.00154 0.00281 0.00537 0.01041 Eigenvalues --- 0.01260 0.01480 0.01684 0.01877 0.02400 Eigenvalues --- 0.02642 0.02740 0.02857 0.03217 0.03605 Eigenvalues --- 0.03749 0.03828 0.04061 0.04342 0.04379 Eigenvalues --- 0.04477 0.04702 0.04959 0.05445 0.06209 Eigenvalues --- 0.06590 0.07035 0.07114 0.08168 0.09015 Eigenvalues --- 0.10189 0.10402 0.11048 0.11404 0.12285 Eigenvalues --- 0.13971 0.14813 0.17579 0.18995 0.20045 Eigenvalues --- 0.20419 0.23422 0.24772 0.25853 0.26117 Eigenvalues --- 0.27311 0.27984 0.28629 0.28941 0.29050 Eigenvalues --- 0.29283 0.29422 0.29503 0.29537 0.29816 Eigenvalues --- 0.30002 0.30855 0.32057 0.37593 0.38917 Eigenvalues --- 0.41854 0.75052 0.76068 Eigenvectors required to have negative eigenvalues: R11 R7 D73 D71 D19 1 0.58835 0.54077 0.15610 -0.13648 0.13389 D44 D86 D2 D80 D37 1 -0.12938 -0.12811 -0.12533 0.12296 0.12269 RFO step: Lambda0=3.964665159D-10 Lambda=-1.13152883D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 0.00000 0.00000 0.00002 0.00002 2.86203 R2 2.94492 0.00000 0.00000 0.00001 0.00001 2.94493 R3 2.06648 -0.00001 0.00000 -0.00002 -0.00002 2.06646 R4 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R5 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R6 2.62938 -0.00001 0.00000 -0.00001 -0.00001 2.62937 R7 4.32917 0.00000 0.00000 -0.00043 -0.00043 4.32874 R8 2.86208 0.00000 0.00000 -0.00003 -0.00003 2.86205 R9 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R10 2.62942 -0.00001 0.00000 -0.00002 -0.00002 2.62940 R11 4.32787 0.00001 0.00000 0.00030 0.00030 4.32817 R12 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R15 2.65209 0.00001 0.00000 0.00003 0.00003 2.65212 R16 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R17 2.64602 -0.00001 0.00000 -0.00007 -0.00007 2.64596 R18 2.64588 0.00000 0.00000 0.00006 0.00006 2.64593 R19 2.64166 0.00000 0.00000 0.00001 0.00001 2.64167 R20 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R21 2.79575 0.00000 0.00000 -0.00002 -0.00002 2.79573 R22 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R23 2.79562 0.00001 0.00000 0.00006 0.00006 2.79569 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 1.96955 0.00000 0.00000 0.00000 0.00000 1.96955 A2 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A3 1.85777 0.00000 0.00000 -0.00003 -0.00003 1.85774 A4 1.94926 0.00000 0.00000 0.00000 0.00000 1.94926 A5 1.90618 0.00000 0.00000 -0.00001 -0.00001 1.90617 A6 1.83986 0.00000 0.00000 0.00002 0.00002 1.83988 A7 2.02650 0.00000 0.00000 0.00004 0.00004 2.02654 A8 2.08281 0.00000 0.00000 -0.00007 -0.00007 2.08274 A9 1.73051 0.00001 0.00000 0.00013 0.00013 1.73064 A10 2.08816 0.00000 0.00000 -0.00003 -0.00003 2.08813 A11 1.71679 0.00000 0.00000 -0.00006 -0.00006 1.71673 A12 1.65428 0.00000 0.00000 0.00008 0.00008 1.65436 A13 2.02649 0.00000 0.00000 0.00001 0.00001 2.02651 A14 2.08267 0.00000 0.00000 0.00003 0.00003 2.08269 A15 1.73085 0.00001 0.00000 -0.00009 -0.00009 1.73075 A16 2.08812 0.00000 0.00000 0.00002 0.00002 2.08814 A17 1.71675 0.00000 0.00000 -0.00006 -0.00006 1.71670 A18 1.65444 0.00000 0.00000 0.00000 0.00000 1.65444 A19 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96956 A20 1.94926 0.00000 0.00000 0.00000 0.00000 1.94926 A21 1.90616 0.00000 0.00000 0.00000 0.00000 1.90617 A22 1.93410 0.00000 0.00000 0.00000 0.00000 1.93409 A23 1.85771 0.00000 0.00000 0.00002 0.00002 1.85772 A24 1.83989 0.00000 0.00000 -0.00001 -0.00001 1.83988 A25 2.09750 0.00000 0.00000 0.00000 0.00000 2.09749 A26 2.06953 0.00000 0.00000 -0.00001 -0.00001 2.06952 A27 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A28 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A29 2.09750 0.00000 0.00000 -0.00002 -0.00002 2.09748 A30 2.08825 0.00000 0.00000 0.00002 0.00002 2.08827 A31 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 A32 1.86702 0.00000 0.00000 -0.00010 -0.00010 1.86692 A33 1.58868 0.00000 0.00000 -0.00005 -0.00005 1.58864 A34 1.73296 0.00000 0.00000 0.00008 0.00008 1.73304 A35 2.20582 0.00000 0.00000 -0.00001 -0.00001 2.20581 A36 1.87250 0.00000 0.00000 0.00000 0.00000 1.87249 A37 2.08120 0.00000 0.00000 0.00006 0.00006 2.08126 A38 1.86672 0.00000 0.00000 0.00010 0.00010 1.86682 A39 1.58841 0.00000 0.00000 0.00007 0.00007 1.58848 A40 1.73297 0.00000 0.00000 -0.00002 -0.00002 1.73295 A41 2.20592 0.00000 0.00000 -0.00006 -0.00006 2.20586 A42 1.87255 0.00000 0.00000 0.00000 0.00000 1.87255 A43 2.08136 0.00000 0.00000 -0.00002 -0.00002 2.08134 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88593 A45 2.12038 0.00000 0.00000 0.00002 0.00002 2.12040 A46 2.27668 0.00000 0.00000 -0.00002 -0.00002 2.27666 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.12044 0.00000 0.00000 -0.00002 -0.00002 2.12042 A49 2.27660 0.00000 0.00000 0.00002 0.00002 2.27663 D1 -2.98805 0.00000 0.00000 0.00012 0.00012 -2.98794 D2 0.58758 0.00000 0.00000 0.00028 0.00028 0.58786 D3 -1.17175 0.00000 0.00000 0.00013 0.00013 -1.17162 D4 -0.78730 0.00000 0.00000 0.00013 0.00013 -0.78717 D5 2.78833 0.00000 0.00000 0.00029 0.00029 2.78862 D6 1.02900 0.00000 0.00000 0.00014 0.00014 1.02914 D7 1.20452 0.00000 0.00000 0.00014 0.00014 1.20466 D8 -1.50303 0.00000 0.00000 0.00030 0.00030 -1.50273 D9 3.02082 0.00000 0.00000 0.00016 0.00016 3.02098 D10 0.00037 0.00000 0.00000 -0.00029 -0.00029 0.00008 D11 2.19299 0.00000 0.00000 -0.00030 -0.00030 2.19269 D12 -2.06205 0.00000 0.00000 -0.00031 -0.00031 -2.06236 D13 -2.19221 0.00000 0.00000 -0.00030 -0.00030 -2.19252 D14 0.00041 0.00000 0.00000 -0.00031 -0.00031 0.00010 D15 2.02856 0.00000 0.00000 -0.00032 -0.00032 2.02824 D16 2.06286 0.00000 0.00000 -0.00033 -0.00033 2.06253 D17 -2.02770 0.00000 0.00000 -0.00033 -0.00033 -2.02804 D18 0.00044 0.00000 0.00000 -0.00034 -0.00034 0.00010 D19 -0.62104 0.00000 0.00000 -0.00012 -0.00012 -0.62116 D20 2.77293 0.00000 0.00000 -0.00008 -0.00008 2.77285 D21 2.97002 0.00000 0.00000 0.00004 0.00004 2.97005 D22 0.08080 0.00000 0.00000 0.00007 0.00007 0.08088 D23 1.18193 0.00000 0.00000 0.00006 0.00006 1.18199 D24 -1.70729 0.00000 0.00000 0.00010 0.00010 -1.70719 D25 1.09246 0.00000 0.00000 -0.00005 -0.00005 1.09241 D26 -2.94389 0.00000 0.00000 -0.00006 -0.00006 -2.94396 D27 -0.85166 -0.00001 0.00000 -0.00007 -0.00007 -0.85173 D28 -3.12582 0.00000 0.00000 0.00000 0.00000 -3.12581 D29 -0.87899 0.00000 0.00000 -0.00001 -0.00001 -0.87899 D30 1.21325 0.00000 0.00000 -0.00001 -0.00001 1.21323 D31 -1.01522 0.00000 0.00000 -0.00002 -0.00002 -1.01524 D32 1.23161 0.00000 0.00000 -0.00003 -0.00003 1.23158 D33 -2.95934 0.00000 0.00000 -0.00004 -0.00004 -2.95938 D34 2.98797 0.00000 0.00000 0.00001 0.00001 2.98798 D35 0.78719 0.00000 0.00000 0.00001 0.00001 0.78720 D36 -1.20465 0.00000 0.00000 0.00002 0.00002 -1.20463 D37 -0.58815 0.00000 0.00000 0.00016 0.00016 -0.58799 D38 -2.78893 0.00000 0.00000 0.00017 0.00017 -2.78877 D39 1.50241 0.00000 0.00000 0.00017 0.00017 1.50258 D40 1.17153 0.00000 0.00000 0.00012 0.00012 1.17165 D41 -1.02925 0.00000 0.00000 0.00012 0.00012 -1.02913 D42 -3.02109 0.00000 0.00000 0.00013 0.00013 -3.02096 D43 -2.77280 0.00000 0.00000 -0.00003 -0.00003 -2.77283 D44 0.62124 0.00000 0.00000 0.00001 0.00001 0.62125 D45 -0.08117 0.00000 0.00000 0.00013 0.00013 -0.08104 D46 -2.97032 0.00000 0.00000 0.00017 0.00017 -2.97015 D47 1.70696 0.00000 0.00000 0.00007 0.00007 1.70703 D48 -1.18219 0.00000 0.00000 0.00011 0.00011 -1.18208 D49 -1.09229 0.00000 0.00000 -0.00005 -0.00005 -1.09234 D50 2.94398 0.00000 0.00000 0.00000 0.00000 2.94399 D51 0.85186 0.00000 0.00000 -0.00005 -0.00005 0.85181 D52 3.12592 0.00000 0.00000 -0.00003 -0.00003 3.12590 D53 0.87901 0.00000 0.00000 0.00003 0.00003 0.87904 D54 -1.21311 0.00000 0.00000 -0.00003 -0.00003 -1.21314 D55 1.01535 0.00000 0.00000 -0.00004 -0.00004 1.01531 D56 -1.23157 0.00000 0.00000 0.00001 0.00001 -1.23155 D57 2.95950 0.00000 0.00000 -0.00004 -0.00004 2.95945 D58 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D59 2.89056 0.00000 0.00000 -0.00006 -0.00006 2.89050 D60 -2.89054 0.00000 0.00000 0.00002 0.00002 -2.89052 D61 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D62 0.12229 0.00000 0.00000 0.00001 0.00001 0.12231 D63 -3.03851 0.00000 0.00000 -0.00005 -0.00005 -3.03856 D64 -0.12238 0.00000 0.00000 -0.00002 -0.00002 -0.12240 D65 3.03845 0.00000 0.00000 -0.00005 -0.00005 3.03841 D66 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D67 -1.82102 0.00000 0.00000 -0.00012 -0.00012 -1.82114 D68 1.84588 0.00000 0.00000 0.00004 0.00004 1.84592 D69 1.82147 0.00000 0.00000 -0.00012 -0.00012 1.82135 D70 0.00051 0.00000 0.00000 -0.00027 -0.00027 0.00024 D71 -2.61578 0.00000 0.00000 -0.00011 -0.00011 -2.61588 D72 -1.84609 0.00000 0.00000 -0.00002 -0.00002 -1.84611 D73 2.61614 0.00000 0.00000 -0.00017 -0.00017 2.61597 D74 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D75 -1.86523 0.00000 0.00000 0.00009 0.00009 -1.86514 D76 1.25480 0.00000 0.00000 0.00012 0.00012 1.25492 D77 0.07458 0.00000 0.00000 0.00001 0.00001 0.07459 D78 -3.08857 0.00000 0.00000 0.00004 0.00004 -3.08853 D79 2.73456 0.00000 0.00000 0.00008 0.00008 2.73464 D80 -0.42860 0.00000 0.00000 0.00011 0.00011 -0.42849 D81 1.86517 0.00000 0.00000 0.00009 0.00009 1.86526 D82 -1.25489 0.00000 0.00000 0.00016 0.00016 -1.25473 D83 -0.07433 0.00000 0.00000 -0.00001 -0.00001 -0.07434 D84 3.08879 0.00000 0.00000 0.00006 0.00006 3.08886 D85 -2.73488 0.00000 0.00000 0.00016 0.00016 -2.73473 D86 0.42824 0.00000 0.00000 0.00022 0.00022 0.42846 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-5.459295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3914 -DE/DX = 0.0 ! ! R7 R(2,17) 2.2909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3914 -DE/DX = 0.0 ! ! R11 R(3,16) 2.2902 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0979 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4034 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4794 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.847 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.8139 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.4422 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6844 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2159 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.4162 -DE/DX = 0.0 ! ! A7 A(1,2,10) 116.1098 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.3364 -DE/DX = 0.0 ! ! A9 A(1,2,17) 99.1508 -DE/DX = 0.0 ! ! A10 A(10,2,13) 119.643 -DE/DX = 0.0 ! ! A11 A(10,2,17) 98.3648 -DE/DX = 0.0 ! ! A12 A(13,2,17) 94.7835 -DE/DX = 0.0 ! ! A13 A(4,3,9) 116.1095 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.3279 -DE/DX = 0.0 ! ! A15 A(4,3,16) 99.1702 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.6403 -DE/DX = 0.0 ! ! A17 A(9,3,16) 98.3627 -DE/DX = 0.0 ! ! A18 A(11,3,16) 94.7924 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8481 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6841 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2151 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.8156 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.4387 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.4179 -DE/DX = 0.0 ! ! A25 A(3,11,12) 120.1777 -DE/DX = 0.0 ! ! A26 A(3,11,13) 118.5751 -DE/DX = 0.0 ! ! A27 A(12,11,13) 119.6479 -DE/DX = 0.0 ! ! A28 A(2,13,11) 118.5761 -DE/DX = 0.0 ! ! A29 A(2,13,14) 120.1778 -DE/DX = 0.0 ! ! A30 A(11,13,14) 119.6478 -DE/DX = 0.0 ! ! A31 A(20,15,22) 108.8151 -DE/DX = 0.0 ! ! A32 A(3,16,17) 106.9723 -DE/DX = 0.0 ! ! A33 A(3,16,18) 91.0248 -DE/DX = 0.0 ! ! A34 A(3,16,22) 99.2912 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.3842 -DE/DX = 0.0 ! ! A36 A(17,16,22) 107.2863 -DE/DX = 0.0 ! ! A37 A(18,16,22) 119.2441 -DE/DX = 0.0 ! ! A38 A(2,17,16) 106.955 -DE/DX = 0.0 ! ! A39 A(2,17,19) 91.0093 -DE/DX = 0.0 ! ! A40 A(2,17,20) 99.2919 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.3899 -DE/DX = 0.0 ! ! A42 A(16,17,20) 107.2892 -DE/DX = 0.0 ! ! A43 A(19,17,20) 119.2533 -DE/DX = 0.0 ! ! A44 A(15,20,17) 108.0561 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.4887 -DE/DX = 0.0 ! ! A46 A(17,20,21) 130.4439 -DE/DX = 0.0 ! ! A47 A(15,22,16) 108.0566 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.4923 -DE/DX = 0.0 ! ! A49 A(16,22,23) 130.4397 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -171.2028 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 33.6658 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -67.1365 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -45.109 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 159.7596 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 58.9573 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.0142 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -86.1173 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) 173.0804 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0209 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 125.6492 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.1468 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -125.6045 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0238 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2278 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.1929 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.1788 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0252 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -35.5832 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 158.877 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 170.1694 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) 4.6296 -DE/DX = 0.0 ! ! D23 D(17,2,13,11) 67.7195 -DE/DX = 0.0 ! ! D24 D(17,2,13,14) -97.8203 -DE/DX = 0.0 ! ! D25 D(1,2,17,16) 62.5936 -DE/DX = 0.0 ! ! D26 D(1,2,17,19) -168.6726 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) -48.7963 -DE/DX = 0.0 ! ! D28 D(10,2,17,16) -179.0962 -DE/DX = 0.0 ! ! D29 D(10,2,17,19) -50.3624 -DE/DX = 0.0 ! ! D30 D(10,2,17,20) 69.5139 -DE/DX = 0.0 ! ! D31 D(13,2,17,16) -58.168 -DE/DX = 0.0 ! ! D32 D(13,2,17,19) 70.5659 -DE/DX = 0.0 ! ! D33 D(13,2,17,20) -169.5579 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 171.1982 -DE/DX = 0.0 ! ! D35 D(9,3,4,7) 45.1027 -DE/DX = 0.0 ! ! D36 D(9,3,4,8) -69.0215 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -33.6985 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -159.794 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 86.0819 -DE/DX = 0.0 ! ! D40 D(16,3,4,1) 67.1238 -DE/DX = 0.0 ! ! D41 D(16,3,4,7) -58.9717 -DE/DX = 0.0 ! ! D42 D(16,3,4,8) -173.0959 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -158.8696 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 35.5944 -DE/DX = 0.0 ! ! D45 D(9,3,11,12) -4.6508 -DE/DX = 0.0 ! ! D46 D(9,3,11,13) -170.1868 -DE/DX = 0.0 ! ! D47 D(16,3,11,12) 97.8015 -DE/DX = 0.0 ! ! D48 D(16,3,11,13) -67.7345 -DE/DX = 0.0 ! ! D49 D(4,3,16,17) -62.5836 -DE/DX = 0.0 ! ! D50 D(4,3,16,18) 168.6778 -DE/DX = 0.0 ! ! D51 D(4,3,16,22) 48.8079 -DE/DX = 0.0 ! ! D52 D(9,3,16,17) 179.1022 -DE/DX = 0.0 ! ! D53 D(9,3,16,18) 50.3636 -DE/DX = 0.0 ! ! D54 D(9,3,16,22) -69.5063 -DE/DX = 0.0 ! ! D55 D(11,3,16,17) 58.1751 -DE/DX = 0.0 ! ! D56 D(11,3,16,18) -70.5635 -DE/DX = 0.0 ! ! D57 D(11,3,16,22) 169.5666 -DE/DX = 0.0 ! ! D58 D(3,11,13,2) -0.0015 -DE/DX = 0.0 ! ! D59 D(3,11,13,14) 165.6168 -DE/DX = 0.0 ! ! D60 D(12,11,13,2) -165.6158 -DE/DX = 0.0 ! ! D61 D(12,11,13,14) 0.0024 -DE/DX = 0.0 ! ! D62 D(22,15,20,17) 7.0069 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -174.094 -DE/DX = 0.0 ! ! D64 D(20,15,22,16) -7.0121 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 174.0906 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0034 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -104.3369 -DE/DX = 0.0 ! ! D68 D(3,16,17,20) 105.7611 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 104.3624 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.029 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) -149.873 -DE/DX = 0.0 ! ! D72 D(22,16,17,2) -105.773 -DE/DX = 0.0 ! ! D73 D(22,16,17,19) 149.8935 -DE/DX = 0.0 ! ! D74 D(22,16,17,20) -0.0085 -DE/DX = 0.0 ! ! D75 D(3,16,22,15) -106.8696 -DE/DX = 0.0 ! ! D76 D(3,16,22,23) 71.8949 -DE/DX = 0.0 ! ! D77 D(17,16,22,15) 4.2732 -DE/DX = 0.0 ! ! D78 D(17,16,22,23) -176.9622 -DE/DX = 0.0 ! ! D79 D(18,16,22,15) 156.6785 -DE/DX = 0.0 ! ! D80 D(18,16,22,23) -24.557 -DE/DX = 0.0 ! ! D81 D(2,17,20,15) 106.8665 -DE/DX = 0.0 ! ! D82 D(2,17,20,21) -71.8999 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) -4.2587 -DE/DX = 0.0 ! ! D84 D(16,17,20,21) 176.9749 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) -156.6973 -DE/DX = 0.0 ! ! D86 D(19,17,20,21) 24.5363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327122 1.197959 1.247491 2 6 0 0.134086 0.841137 1.070606 3 6 0 -0.308636 3.539550 1.060489 4 6 0 -1.579405 2.735777 1.242016 5 1 0 -1.945056 0.684486 0.505656 6 1 0 -1.632568 0.785113 2.217909 7 1 0 -2.328458 3.019691 0.497635 8 1 0 -2.001427 3.036169 2.210061 9 1 0 -0.436637 4.607464 0.900003 10 1 0 0.354265 -0.212780 0.917767 11 6 0 0.882316 3.062513 1.599144 12 1 0 1.708728 3.744049 1.787928 13 6 0 1.109526 1.677611 1.604315 14 1 0 2.110150 1.297250 1.797103 15 8 0 -1.693779 1.916057 -1.986671 16 6 0 0.199590 2.938093 -1.090094 17 6 0 0.425928 1.558643 -1.085366 18 1 0 0.952146 3.710668 -1.148891 19 1 0 1.385940 1.066593 -1.139385 20 6 0 -0.751149 0.917816 -1.711784 21 8 0 -0.969242 -0.237683 -1.961593 22 6 0 -1.119837 3.164939 -1.719712 23 8 0 -1.695318 4.188492 -1.977223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514510 0.000000 3 C 2.560339 2.734509 0.000000 4 C 1.558384 2.560292 1.514548 0.000000 5 H 1.093534 2.160218 3.337230 2.209915 0.000000 6 H 1.097930 2.107251 3.267926 2.181808 1.743441 7 H 2.209902 3.337441 2.160263 1.093522 2.366484 8 H 2.181798 3.267558 2.107238 1.097930 2.904924 9 H 3.540965 3.813141 1.087465 2.219482 4.221445 10 H 2.219451 1.087464 3.813107 3.540933 2.502359 11 C 2.912360 2.402855 1.391430 2.508857 3.852890 12 H 3.998879 3.379489 2.154239 3.482305 4.935108 13 C 2.508913 1.391408 2.402863 2.912271 3.394675 14 H 3.482352 2.154220 3.379503 3.998787 4.299769 15 O 3.333153 3.720684 3.720153 3.333083 2.791344 16 C 3.289867 3.011668 2.290208 2.940151 3.496380 17 C 2.940324 2.290896 3.011358 3.289941 2.986146 18 H 4.153483 3.718817 2.549551 3.616019 4.504341 19 H 3.615956 2.549908 3.718407 4.153373 3.734662 20 C 3.027794 2.920825 3.841199 3.565940 2.529209 21 O 3.533747 3.402266 4.882301 4.413261 2.808901 22 C 3.565988 3.841647 2.920257 3.027740 3.433060 23 O 4.413348 4.882701 3.401722 3.533740 4.301758 6 7 8 9 10 6 H 0.000000 7 H 2.904642 0.000000 8 H 2.281090 1.743451 0.000000 9 H 4.216337 2.502380 2.575614 0.000000 10 H 2.575590 4.221656 4.216038 4.884730 0.000000 11 C 3.448777 3.394734 2.947861 2.148326 3.386836 12 H 4.483798 4.299816 3.800598 2.477194 4.271796 13 C 2.948242 3.853005 3.448280 3.386844 2.148334 14 H 3.800960 4.935247 4.483240 4.271819 2.477207 15 O 4.354455 2.791523 4.354521 4.142096 4.142727 16 C 4.351438 2.986397 3.968012 2.674335 3.739442 17 C 3.968297 3.496741 4.351434 3.739120 2.674998 18 H 5.155091 3.735085 4.523395 2.632665 4.474593 19 H 4.523499 4.504572 5.154830 4.474221 2.633063 20 C 4.029516 3.433266 4.629415 4.531429 3.068342 21 O 4.353659 4.301831 5.402426 5.652242 3.169070 22 C 4.629398 2.529523 4.029503 3.067661 4.531915 23 O 5.402413 2.809250 4.353723 3.168319 5.652694 11 12 13 14 15 11 C 0.000000 12 H 1.087699 0.000000 13 C 1.403427 2.159381 0.000000 14 H 2.159380 2.479526 1.087700 0.000000 15 O 4.561655 5.400575 4.561858 5.400902 0.000000 16 C 2.777336 3.348145 3.110730 3.831255 2.330934 17 C 3.110709 3.831109 2.777741 3.348665 2.330934 18 H 2.824300 3.032892 3.426110 3.980508 3.305061 19 H 3.425912 3.980216 2.824470 3.033256 3.305170 20 C 4.269681 5.127043 3.877616 4.543489 1.400214 21 O 5.195999 6.089714 4.550310 5.095730 2.272482 22 C 3.877358 4.543092 4.269819 5.127287 1.400137 23 O 4.549992 5.095235 5.196065 6.089861 2.272456 16 17 18 19 20 16 C 0.000000 17 C 1.397904 0.000000 18 H 1.080125 2.216338 0.000000 19 H 2.216386 1.080117 2.679440 0.000000 20 C 2.317741 1.479381 3.319350 2.217413 0.000000 21 O 3.494457 2.437428 4.465612 2.814967 1.202142 22 C 1.479448 2.317752 2.217380 3.319451 2.277182 23 O 2.437452 3.494453 2.814874 4.465689 3.414563 21 22 23 21 O 0.000000 22 C 3.414531 0.000000 23 O 4.485360 1.202145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034711 -0.779252 1.444133 2 6 0 1.410799 -1.367207 0.100032 3 6 0 1.410091 1.367302 0.099987 4 6 0 1.034583 0.779132 1.444199 5 1 0 0.079847 -1.183400 1.791577 6 1 0 1.783002 -1.140581 2.161734 7 1 0 0.079807 1.183084 1.792070 8 1 0 1.783135 1.140509 2.161504 9 1 0 1.283942 2.442402 -0.004060 10 1 0 1.284945 -2.442328 -0.004151 11 6 0 2.332817 0.701977 -0.701262 12 1 0 2.870006 1.240146 -1.479008 13 6 0 2.333158 -0.701450 -0.701240 14 1 0 2.870642 -1.239380 -1.478950 15 8 0 -2.035919 -0.000118 0.407750 16 6 0 -0.413799 0.698965 -1.113192 17 6 0 -0.413840 -0.698938 -1.113356 18 1 0 -0.126908 1.339780 -1.933997 19 1 0 -0.126594 -1.339660 -1.934099 20 6 0 -1.486191 -1.138680 -0.193977 21 8 0 -1.876791 -2.242789 0.077171 22 6 0 -1.486326 1.138502 -0.193812 23 8 0 -1.877020 2.242572 0.077368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958827 0.8576949 0.6606476 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09948 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45763 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69966 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97565 0.98517 0.99970 1.00648 Alpha virt. eigenvalues -- 1.03244 1.07040 1.07687 1.10063 1.10350 Alpha virt. eigenvalues -- 1.13321 1.16474 1.17526 1.21529 1.22879 Alpha virt. eigenvalues -- 1.24040 1.27619 1.33206 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38849 1.39706 1.43769 1.47164 1.47353 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51622 1.60111 1.62366 Alpha virt. eigenvalues -- 1.68560 1.70754 1.71616 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80958 1.83290 Alpha virt. eigenvalues -- 1.84637 1.85163 1.85175 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95141 1.95990 1.98227 1.98762 Alpha virt. eigenvalues -- 2.04133 2.04616 2.06701 2.09128 2.09854 Alpha virt. eigenvalues -- 2.14602 2.15958 2.22484 2.22932 2.25724 Alpha virt. eigenvalues -- 2.25855 2.28494 2.29267 2.30830 2.36277 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42317 2.44869 2.50042 Alpha virt. eigenvalues -- 2.52770 2.55808 2.58305 2.62667 2.64354 Alpha virt. eigenvalues -- 2.65719 2.65991 2.67469 2.69514 2.70050 Alpha virt. eigenvalues -- 2.72315 2.81564 2.82335 2.90363 2.91251 Alpha virt. eigenvalues -- 2.99703 3.02486 3.09372 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12096 4.20150 4.28984 Alpha virt. eigenvalues -- 4.29802 4.37615 4.39942 4.48852 4.55246 Alpha virt. eigenvalues -- 4.58705 4.73814 4.97431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081304 0.381311 -0.033531 0.321505 0.360072 0.376813 2 C 0.381311 4.979728 -0.022527 -0.033538 -0.031112 -0.038408 3 C -0.033531 -0.022527 4.979866 0.381300 0.001457 0.001987 4 C 0.321505 -0.033538 0.381300 5.081288 -0.026268 -0.032830 5 H 0.360072 -0.031112 0.001457 -0.026268 0.544445 -0.035938 6 H 0.376813 -0.038408 0.001987 -0.032830 -0.035938 0.572293 7 H -0.026269 0.001459 -0.031112 0.360089 -0.008526 0.003826 8 H -0.032828 0.001984 -0.038408 0.376813 0.003828 -0.012212 9 H 0.004806 0.000205 0.364982 -0.045511 -0.000129 -0.000103 10 H -0.045517 0.364985 0.000205 0.004806 -0.000898 -0.000810 11 C -0.029369 -0.039098 0.538797 -0.031816 0.000809 0.001708 12 H -0.000144 0.005577 -0.048887 0.005150 0.000013 -0.000004 13 C -0.031814 0.538873 -0.039104 -0.029362 0.003524 -0.006101 14 H 0.005150 -0.048885 0.005578 -0.000144 -0.000168 -0.000045 15 O 0.001217 -0.001345 -0.001348 0.001223 -0.000004 0.000040 16 C -0.009480 -0.016538 0.099087 -0.004662 0.000913 0.000118 17 C -0.004641 0.099015 -0.016553 -0.009490 -0.008229 0.001864 18 H 0.000096 0.000915 -0.010218 0.000909 -0.000021 0.000005 19 H 0.000907 -0.010192 0.000915 0.000096 0.000148 -0.000035 20 C -0.004079 -0.001984 -0.000146 0.000601 0.007969 0.000185 21 O -0.003713 -0.000623 0.000013 0.000024 0.004255 -0.000021 22 C 0.000599 -0.000145 -0.001995 -0.004082 -0.000193 -0.000058 23 O 0.000024 0.000013 -0.000622 -0.003712 -0.000013 -0.000001 7 8 9 10 11 12 1 C -0.026269 -0.032828 0.004806 -0.045517 -0.029369 -0.000144 2 C 0.001459 0.001984 0.000205 0.364985 -0.039098 0.005577 3 C -0.031112 -0.038408 0.364982 0.000205 0.538797 -0.048887 4 C 0.360089 0.376813 -0.045511 0.004806 -0.031816 0.005150 5 H -0.008526 0.003828 -0.000129 -0.000898 0.000809 0.000013 6 H 0.003826 -0.012212 -0.000103 -0.000810 0.001708 -0.000004 7 H 0.544433 -0.035933 -0.000899 -0.000129 0.003526 -0.000168 8 H -0.035933 0.572292 -0.000810 -0.000103 -0.006106 -0.000045 9 H -0.000899 -0.000810 0.562647 -0.000003 -0.039218 -0.006820 10 H -0.000129 -0.000103 -0.000003 0.562650 0.006560 -0.000125 11 C 0.003526 -0.006106 -0.039218 0.006560 4.899117 0.370492 12 H -0.000168 -0.000045 -0.006820 -0.000125 0.370492 0.585936 13 C 0.000809 0.001711 0.006560 -0.039221 0.514833 -0.047982 14 H 0.000013 -0.000004 -0.000125 -0.006820 -0.047987 -0.006812 15 O -0.000005 0.000040 0.000042 0.000042 -0.000002 0.000000 16 C -0.008218 0.001865 -0.011812 0.001321 -0.010289 0.000790 17 C 0.000913 0.000118 0.001324 -0.011791 -0.028571 -0.000162 18 H 0.000148 -0.000035 -0.000685 -0.000033 -0.004742 0.000777 19 H -0.000021 0.000005 -0.000033 -0.000683 -0.000017 -0.000003 20 C -0.000193 -0.000058 -0.000007 -0.000329 0.000411 0.000006 21 O -0.000013 -0.000001 0.000000 0.002157 0.000003 0.000000 22 C 0.007967 0.000185 -0.000330 -0.000007 0.000630 -0.000021 23 O 0.004249 -0.000021 0.002162 0.000000 0.000157 -0.000001 13 14 15 16 17 18 1 C -0.031814 0.005150 0.001217 -0.009480 -0.004641 0.000096 2 C 0.538873 -0.048885 -0.001345 -0.016538 0.099015 0.000915 3 C -0.039104 0.005578 -0.001348 0.099087 -0.016553 -0.010218 4 C -0.029362 -0.000144 0.001223 -0.004662 -0.009490 0.000909 5 H 0.003524 -0.000168 -0.000004 0.000913 -0.008229 -0.000021 6 H -0.006101 -0.000045 0.000040 0.000118 0.001864 0.000005 7 H 0.000809 0.000013 -0.000005 -0.008218 0.000913 0.000148 8 H 0.001711 -0.000004 0.000040 0.001865 0.000118 -0.000035 9 H 0.006560 -0.000125 0.000042 -0.011812 0.001324 -0.000685 10 H -0.039221 -0.006820 0.000042 0.001321 -0.011791 -0.000033 11 C 0.514833 -0.047987 -0.000002 -0.010289 -0.028571 -0.004742 12 H -0.047982 -0.006812 0.000000 0.000790 -0.000162 0.000777 13 C 4.898999 0.370492 -0.000002 -0.028560 -0.010252 -0.000018 14 H 0.370492 0.585944 0.000000 -0.000162 0.000790 -0.000002 15 O -0.000002 0.000000 8.376179 -0.098227 -0.098226 0.002656 16 C -0.028560 -0.000162 -0.098227 5.385527 0.356854 0.365871 17 C -0.010252 0.000790 -0.098226 0.356854 5.385408 -0.031301 18 H -0.000018 -0.000002 0.002656 0.365871 -0.031301 0.528289 19 H -0.004730 0.000776 0.002656 -0.031301 0.365870 -0.002775 20 C 0.000627 -0.000021 0.209074 -0.029123 0.327379 0.004090 21 O 0.000156 -0.000001 -0.063852 0.003832 -0.074050 -0.000034 22 C 0.000412 0.000006 0.209118 0.327282 -0.029120 -0.029702 23 O 0.000003 0.000000 -0.063853 -0.074055 0.003832 0.000191 19 20 21 22 23 1 C 0.000907 -0.004079 -0.003713 0.000599 0.000024 2 C -0.010192 -0.001984 -0.000623 -0.000145 0.000013 3 C 0.000915 -0.000146 0.000013 -0.001995 -0.000622 4 C 0.000096 0.000601 0.000024 -0.004082 -0.003712 5 H 0.000148 0.007969 0.004255 -0.000193 -0.000013 6 H -0.000035 0.000185 -0.000021 -0.000058 -0.000001 7 H -0.000021 -0.000193 -0.000013 0.007967 0.004249 8 H 0.000005 -0.000058 -0.000001 0.000185 -0.000021 9 H -0.000033 -0.000007 0.000000 -0.000330 0.002162 10 H -0.000683 -0.000329 0.002157 -0.000007 0.000000 11 C -0.000017 0.000411 0.000003 0.000630 0.000157 12 H -0.000003 0.000006 0.000000 -0.000021 -0.000001 13 C -0.004730 0.000627 0.000156 0.000412 0.000003 14 H 0.000776 -0.000021 -0.000001 0.000006 0.000000 15 O 0.002656 0.209074 -0.063852 0.209118 -0.063853 16 C -0.031301 -0.029123 0.003832 0.327282 -0.074055 17 C 0.365870 0.327379 -0.074050 -0.029120 0.003832 18 H -0.002775 0.004090 -0.000034 -0.029702 0.000191 19 H 0.528267 -0.029700 0.000189 0.004091 -0.000034 20 C -0.029700 4.324117 0.590924 -0.024536 -0.000008 21 O 0.000189 0.590924 7.998528 -0.000008 -0.000030 22 C 0.004091 -0.024536 -0.000008 4.324147 0.590922 23 O -0.000034 -0.000008 -0.000030 0.590922 7.998529 Mulliken charges: 1 1 C -0.312418 2 C -0.129670 3 C -0.129734 4 C -0.312390 5 H 0.184064 6 H 0.167727 7 H 0.184054 8 H 0.167726 9 H 0.163756 10 H 0.163744 11 C -0.099826 12 H 0.142432 13 C -0.099851 14 H 0.142428 15 O -0.475423 16 C -0.221034 17 C -0.220980 18 H 0.175620 19 H 0.175605 20 C 0.624800 21 O -0.457734 22 C 0.624838 23 O -0.457731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039374 2 C 0.034073 3 C 0.034022 4 C 0.039389 11 C 0.042605 13 C 0.042577 15 O -0.475423 16 C -0.045414 17 C -0.045375 20 C 0.624800 21 O -0.457734 22 C 0.624838 23 O -0.457731 Electronic spatial extent (au): = 1897.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3049 Y= 0.0005 Z= -1.6313 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4256 YY= -81.7948 ZZ= -68.4207 XY= -0.0010 XZ= 1.7985 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2119 YY= -4.5811 ZZ= 8.7930 XY= -0.0010 XZ= 1.7985 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6054 YYY= 0.0036 ZZZ= 0.8661 XYY= 26.9245 XXY= -0.0043 XXZ= -10.7849 XZZ= -0.2125 YZZ= 0.0004 YYZ= -4.0861 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8110 YYYY= -844.9377 ZZZZ= -410.8816 XXXY= -0.0005 XXXZ= -8.2228 YYYX= -0.0099 YYYZ= -0.0052 ZZZX= -4.2186 ZZZY= -0.0009 XXYY= -374.7008 XXZZ= -253.5933 YYZZ= -189.1887 XXYZ= -0.0027 YYXZ= -0.9358 ZZXY= -0.0005 N-N= 8.141765566200D+02 E-N=-3.055706217770D+03 KE= 6.071046890828D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RB3LYP|6-31G(d)|C10H10O3|KWL11|20 -Mar-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connec tivity||Title Card Required||0,1|C,-1.3271222718,1.1979589136,1.247491 435|C,0.1340860236,0.8411370783,1.0706064815|C,-0.3086360185,3.5395502 482,1.0604891822|C,-1.5794045725,2.7357774501,1.2420156601|H,-1.945056 4973,0.6844855615,0.5056562587|H,-1.632567731,0.7851126039,2.217909406 6|H,-2.3284575953,3.0196911284,0.4976351983|H,-2.0014272653,3.03616863 18,2.2100608359|H,-0.4366373193,4.6074637495,0.9000029879|H,0.35426509 03,-0.2127795536,0.9177671312|C,0.8823156776,3.0625133984,1.5991435935 |H,1.7087283427,3.744048994,1.7879280244|C,1.1095258508,1.6776105508,1 .6043146899|H,2.1101502973,1.297249517,1.7971029019|O,-1.6937792308,1. 9160567084,-1.9866706597|C,0.1995897221,2.9380931055,-1.0900940161|C,0 .4259279135,1.5586427043,-1.0853663399|H,0.9521462665,3.7106683261,-1. 1488906132|H,1.385939629,1.0665931475,-1.1393846902|C,-0.7511486803,0. 9178159138,-1.7117840628|O,-0.9692416215,-0.2376825836,-1.9615926702|C ,-1.1198373329,3.1649389664,-1.7197118018|O,-1.695317647,4.1884924396, -1.9772233734||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6793109|RMSD =4.166e-009|RMSF=4.832e-006|Dipole=1.3867118,0.2334256,1.6704948|Quadr upole=3.9080069,-3.214067,-0.6939398,1.1846639,-4.3494444,-0.7047502|P G=C01 [X(C10H10O3)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 2 hours 10 minutes 41.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:40:53 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3271222718,1.1979589136,1.247491435 C,0,0.1340860236,0.8411370783,1.0706064815 C,0,-0.3086360185,3.5395502482,1.0604891822 C,0,-1.5794045725,2.7357774501,1.2420156601 H,0,-1.9450564973,0.6844855615,0.5056562587 H,0,-1.632567731,0.7851126039,2.2179094066 H,0,-2.3284575953,3.0196911284,0.4976351983 H,0,-2.0014272653,3.0361686318,2.2100608359 H,0,-0.4366373193,4.6074637495,0.9000029879 H,0,0.3542650903,-0.2127795536,0.9177671312 C,0,0.8823156776,3.0625133984,1.5991435935 H,0,1.7087283427,3.744048994,1.7879280244 C,0,1.1095258508,1.6776105508,1.6043146899 H,0,2.1101502973,1.297249517,1.7971029019 O,0,-1.6937792308,1.9160567084,-1.9866706597 C,0,0.1995897221,2.9380931055,-1.0900940161 C,0,0.4259279135,1.5586427043,-1.0853663399 H,0,0.9521462665,3.7106683261,-1.1488906132 H,0,1.385939629,1.0665931475,-1.1393846902 C,0,-0.7511486803,0.9178159138,-1.7117840628 O,0,-0.9692416215,-0.2376825836,-1.9615926702 C,0,-1.1198373329,3.1649389664,-1.7197118018 O,0,-1.695317647,4.1884924396,-1.9772233734 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5584 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3914 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.2909 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3914 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.2902 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4034 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4002 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3979 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0801 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4794 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.847 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.8139 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.4422 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6844 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2159 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.4162 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 116.1098 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.3364 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 99.1508 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 119.643 calculate D2E/DX2 analytically ! ! A11 A(10,2,17) 98.3648 calculate D2E/DX2 analytically ! ! A12 A(13,2,17) 94.7835 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 116.1095 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.3279 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 99.1702 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.6403 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 98.3627 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 94.7924 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8481 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.6841 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2151 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.8156 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 106.4387 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.4179 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 120.1777 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 118.5751 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 119.6479 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 118.5761 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 120.1778 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 119.6478 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 108.8151 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 106.9723 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 91.0248 calculate D2E/DX2 analytically ! ! A34 A(3,16,22) 99.2912 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.3842 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 107.2863 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 119.2441 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 106.955 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 91.0093 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 99.2919 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.3899 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 107.2892 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 119.2533 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 108.0561 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 121.4887 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 130.4439 calculate D2E/DX2 analytically ! ! A47 A(15,22,16) 108.0566 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 121.4923 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 130.4397 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -171.2028 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 33.6658 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -67.1365 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -45.109 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 159.7596 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 58.9573 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 69.0142 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -86.1173 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) 173.0804 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0209 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 125.6492 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -118.1468 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -125.6045 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0238 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2278 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 118.1929 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.1788 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0252 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -35.5832 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 158.877 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 170.1694 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 4.6296 calculate D2E/DX2 analytically ! ! D23 D(17,2,13,11) 67.7195 calculate D2E/DX2 analytically ! ! D24 D(17,2,13,14) -97.8203 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,16) 62.5936 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,19) -168.6726 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) -48.7963 calculate D2E/DX2 analytically ! ! D28 D(10,2,17,16) -179.0962 calculate D2E/DX2 analytically ! ! D29 D(10,2,17,19) -50.3624 calculate D2E/DX2 analytically ! ! D30 D(10,2,17,20) 69.5139 calculate D2E/DX2 analytically ! ! D31 D(13,2,17,16) -58.168 calculate D2E/DX2 analytically ! ! D32 D(13,2,17,19) 70.5659 calculate D2E/DX2 analytically ! ! D33 D(13,2,17,20) -169.5579 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 171.1982 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,7) 45.1027 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,8) -69.0215 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -33.6985 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -159.794 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 86.0819 calculate D2E/DX2 analytically ! ! D40 D(16,3,4,1) 67.1238 calculate D2E/DX2 analytically ! ! D41 D(16,3,4,7) -58.9717 calculate D2E/DX2 analytically ! ! D42 D(16,3,4,8) -173.0959 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) -158.8696 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) 35.5944 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,12) -4.6508 calculate D2E/DX2 analytically ! ! D46 D(9,3,11,13) -170.1868 calculate D2E/DX2 analytically ! ! D47 D(16,3,11,12) 97.8015 calculate D2E/DX2 analytically ! ! D48 D(16,3,11,13) -67.7345 calculate D2E/DX2 analytically ! ! D49 D(4,3,16,17) -62.5836 calculate D2E/DX2 analytically ! ! D50 D(4,3,16,18) 168.6778 calculate D2E/DX2 analytically ! ! D51 D(4,3,16,22) 48.8079 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,17) 179.1022 calculate D2E/DX2 analytically ! ! D53 D(9,3,16,18) 50.3636 calculate D2E/DX2 analytically ! ! D54 D(9,3,16,22) -69.5063 calculate D2E/DX2 analytically ! ! D55 D(11,3,16,17) 58.1751 calculate D2E/DX2 analytically ! ! D56 D(11,3,16,18) -70.5635 calculate D2E/DX2 analytically ! ! D57 D(11,3,16,22) 169.5666 calculate D2E/DX2 analytically ! ! D58 D(3,11,13,2) -0.0015 calculate D2E/DX2 analytically ! ! D59 D(3,11,13,14) 165.6168 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,2) -165.6158 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,14) 0.0024 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,17) 7.0069 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) -174.094 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,16) -7.0121 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) 174.0906 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -0.0034 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -104.3369 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,20) 105.7611 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 104.3624 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.029 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) -149.873 calculate D2E/DX2 analytically ! ! D72 D(22,16,17,2) -105.773 calculate D2E/DX2 analytically ! ! D73 D(22,16,17,19) 149.8935 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,20) -0.0085 calculate D2E/DX2 analytically ! ! D75 D(3,16,22,15) -106.8696 calculate D2E/DX2 analytically ! ! D76 D(3,16,22,23) 71.8949 calculate D2E/DX2 analytically ! ! D77 D(17,16,22,15) 4.2732 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,23) -176.9622 calculate D2E/DX2 analytically ! ! D79 D(18,16,22,15) 156.6785 calculate D2E/DX2 analytically ! ! D80 D(18,16,22,23) -24.557 calculate D2E/DX2 analytically ! ! D81 D(2,17,20,15) 106.8665 calculate D2E/DX2 analytically ! ! D82 D(2,17,20,21) -71.8999 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) -4.2587 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,21) 176.9749 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) -156.6973 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,21) 24.5363 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 -1.327122 1.197959 1.247491 2 6 0 0.134086 0.841137 1.070606 3 6 0 -0.308636 3.539550 1.060489 4 6 0 -1.579405 2.735777 1.242016 5 1 0 -1.945056 0.684486 0.505656 6 1 0 -1.632568 0.785113 2.217909 7 1 0 -2.328458 3.019691 0.497635 8 1 0 -2.001427 3.036169 2.210061 9 1 0 -0.436637 4.607464 0.900003 10 1 0 0.354265 -0.212780 0.917767 11 6 0 0.882316 3.062513 1.599144 12 1 0 1.708728 3.744049 1.787928 13 6 0 1.109526 1.677611 1.604315 14 1 0 2.110150 1.297250 1.797103 15 8 0 -1.693779 1.916057 -1.986671 16 6 0 0.199590 2.938093 -1.090094 17 6 0 0.425928 1.558643 -1.085366 18 1 0 0.952146 3.710668 -1.148891 19 1 0 1.385940 1.066593 -1.139385 20 6 0 -0.751149 0.917816 -1.711784 21 8 0 -0.969242 -0.237683 -1.961593 22 6 0 -1.119837 3.164939 -1.719712 23 8 0 -1.695318 4.188492 -1.977223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514510 0.000000 3 C 2.560339 2.734509 0.000000 4 C 1.558384 2.560292 1.514548 0.000000 5 H 1.093534 2.160218 3.337230 2.209915 0.000000 6 H 1.097930 2.107251 3.267926 2.181808 1.743441 7 H 2.209902 3.337441 2.160263 1.093522 2.366484 8 H 2.181798 3.267558 2.107238 1.097930 2.904924 9 H 3.540965 3.813141 1.087465 2.219482 4.221445 10 H 2.219451 1.087464 3.813107 3.540933 2.502359 11 C 2.912360 2.402855 1.391430 2.508857 3.852890 12 H 3.998879 3.379489 2.154239 3.482305 4.935108 13 C 2.508913 1.391408 2.402863 2.912271 3.394675 14 H 3.482352 2.154220 3.379503 3.998787 4.299769 15 O 3.333153 3.720684 3.720153 3.333083 2.791344 16 C 3.289867 3.011668 2.290208 2.940151 3.496380 17 C 2.940324 2.290896 3.011358 3.289941 2.986146 18 H 4.153483 3.718817 2.549551 3.616019 4.504341 19 H 3.615956 2.549908 3.718407 4.153373 3.734662 20 C 3.027794 2.920825 3.841199 3.565940 2.529209 21 O 3.533747 3.402266 4.882301 4.413261 2.808901 22 C 3.565988 3.841647 2.920257 3.027740 3.433060 23 O 4.413348 4.882701 3.401722 3.533740 4.301758 6 7 8 9 10 6 H 0.000000 7 H 2.904642 0.000000 8 H 2.281090 1.743451 0.000000 9 H 4.216337 2.502380 2.575614 0.000000 10 H 2.575590 4.221656 4.216038 4.884730 0.000000 11 C 3.448777 3.394734 2.947861 2.148326 3.386836 12 H 4.483798 4.299816 3.800598 2.477194 4.271796 13 C 2.948242 3.853005 3.448280 3.386844 2.148334 14 H 3.800960 4.935247 4.483240 4.271819 2.477207 15 O 4.354455 2.791523 4.354521 4.142096 4.142727 16 C 4.351438 2.986397 3.968012 2.674335 3.739442 17 C 3.968297 3.496741 4.351434 3.739120 2.674998 18 H 5.155091 3.735085 4.523395 2.632665 4.474593 19 H 4.523499 4.504572 5.154830 4.474221 2.633063 20 C 4.029516 3.433266 4.629415 4.531429 3.068342 21 O 4.353659 4.301831 5.402426 5.652242 3.169070 22 C 4.629398 2.529523 4.029503 3.067661 4.531915 23 O 5.402413 2.809250 4.353723 3.168319 5.652694 11 12 13 14 15 11 C 0.000000 12 H 1.087699 0.000000 13 C 1.403427 2.159381 0.000000 14 H 2.159380 2.479526 1.087700 0.000000 15 O 4.561655 5.400575 4.561858 5.400902 0.000000 16 C 2.777336 3.348145 3.110730 3.831255 2.330934 17 C 3.110709 3.831109 2.777741 3.348665 2.330934 18 H 2.824300 3.032892 3.426110 3.980508 3.305061 19 H 3.425912 3.980216 2.824470 3.033256 3.305170 20 C 4.269681 5.127043 3.877616 4.543489 1.400214 21 O 5.195999 6.089714 4.550310 5.095730 2.272482 22 C 3.877358 4.543092 4.269819 5.127287 1.400137 23 O 4.549992 5.095235 5.196065 6.089861 2.272456 16 17 18 19 20 16 C 0.000000 17 C 1.397904 0.000000 18 H 1.080125 2.216338 0.000000 19 H 2.216386 1.080117 2.679440 0.000000 20 C 2.317741 1.479381 3.319350 2.217413 0.000000 21 O 3.494457 2.437428 4.465612 2.814967 1.202142 22 C 1.479448 2.317752 2.217380 3.319451 2.277182 23 O 2.437452 3.494453 2.814874 4.465689 3.414563 21 22 23 21 O 0.000000 22 C 3.414531 0.000000 23 O 4.485360 1.202145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034711 -0.779252 1.444133 2 6 0 1.410799 -1.367207 0.100032 3 6 0 1.410091 1.367302 0.099987 4 6 0 1.034583 0.779132 1.444199 5 1 0 0.079847 -1.183400 1.791577 6 1 0 1.783002 -1.140581 2.161734 7 1 0 0.079807 1.183084 1.792070 8 1 0 1.783135 1.140509 2.161504 9 1 0 1.283942 2.442402 -0.004060 10 1 0 1.284945 -2.442328 -0.004151 11 6 0 2.332817 0.701977 -0.701262 12 1 0 2.870006 1.240146 -1.479008 13 6 0 2.333158 -0.701450 -0.701240 14 1 0 2.870642 -1.239380 -1.478950 15 8 0 -2.035919 -0.000118 0.407750 16 6 0 -0.413799 0.698965 -1.113192 17 6 0 -0.413840 -0.698938 -1.113356 18 1 0 -0.126908 1.339780 -1.933997 19 1 0 -0.126594 -1.339660 -1.934099 20 6 0 -1.486191 -1.138680 -0.193977 21 8 0 -1.876791 -2.242789 0.077171 22 6 0 -1.486326 1.138502 -0.193812 23 8 0 -1.877020 2.242572 0.077368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958827 0.8576949 0.6606476 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1765566200 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Exo\kl partt 3 DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -612.679310943 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.00D-12 4.36D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09948 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45763 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69966 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97565 0.98517 0.99970 1.00648 Alpha virt. eigenvalues -- 1.03244 1.07040 1.07687 1.10063 1.10350 Alpha virt. eigenvalues -- 1.13321 1.16474 1.17526 1.21529 1.22879 Alpha virt. eigenvalues -- 1.24040 1.27619 1.33206 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38849 1.39706 1.43769 1.47164 1.47353 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51622 1.60111 1.62366 Alpha virt. eigenvalues -- 1.68560 1.70754 1.71616 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80958 1.83290 Alpha virt. eigenvalues -- 1.84637 1.85163 1.85175 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95141 1.95990 1.98227 1.98762 Alpha virt. eigenvalues -- 2.04133 2.04616 2.06701 2.09128 2.09854 Alpha virt. eigenvalues -- 2.14602 2.15958 2.22484 2.22932 2.25724 Alpha virt. eigenvalues -- 2.25855 2.28494 2.29267 2.30830 2.36277 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42317 2.44869 2.50042 Alpha virt. eigenvalues -- 2.52770 2.55808 2.58305 2.62667 2.64354 Alpha virt. eigenvalues -- 2.65719 2.65991 2.67469 2.69514 2.70050 Alpha virt. eigenvalues -- 2.72315 2.81564 2.82335 2.90363 2.91251 Alpha virt. eigenvalues -- 2.99703 3.02486 3.09372 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12096 4.20150 4.28984 Alpha virt. eigenvalues -- 4.29802 4.37615 4.39942 4.48852 4.55246 Alpha virt. eigenvalues -- 4.58705 4.73814 4.97431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081303 0.381311 -0.033531 0.321505 0.360072 0.376813 2 C 0.381311 4.979727 -0.022527 -0.033538 -0.031112 -0.038408 3 C -0.033531 -0.022527 4.979865 0.381300 0.001457 0.001987 4 C 0.321505 -0.033538 0.381300 5.081288 -0.026268 -0.032830 5 H 0.360072 -0.031112 0.001457 -0.026268 0.544445 -0.035938 6 H 0.376813 -0.038408 0.001987 -0.032830 -0.035938 0.572293 7 H -0.026269 0.001459 -0.031112 0.360089 -0.008526 0.003826 8 H -0.032828 0.001984 -0.038408 0.376813 0.003828 -0.012212 9 H 0.004806 0.000205 0.364982 -0.045511 -0.000129 -0.000103 10 H -0.045517 0.364985 0.000205 0.004806 -0.000898 -0.000810 11 C -0.029369 -0.039098 0.538797 -0.031816 0.000809 0.001708 12 H -0.000144 0.005577 -0.048887 0.005150 0.000013 -0.000004 13 C -0.031814 0.538873 -0.039104 -0.029363 0.003524 -0.006101 14 H 0.005150 -0.048885 0.005578 -0.000144 -0.000168 -0.000045 15 O 0.001217 -0.001345 -0.001348 0.001223 -0.000004 0.000040 16 C -0.009480 -0.016538 0.099087 -0.004662 0.000913 0.000118 17 C -0.004641 0.099015 -0.016553 -0.009490 -0.008229 0.001864 18 H 0.000096 0.000915 -0.010218 0.000909 -0.000021 0.000005 19 H 0.000907 -0.010192 0.000915 0.000096 0.000148 -0.000035 20 C -0.004079 -0.001984 -0.000146 0.000601 0.007969 0.000185 21 O -0.003713 -0.000623 0.000013 0.000024 0.004255 -0.000021 22 C 0.000599 -0.000145 -0.001995 -0.004082 -0.000193 -0.000058 23 O 0.000024 0.000013 -0.000622 -0.003712 -0.000013 -0.000001 7 8 9 10 11 12 1 C -0.026269 -0.032828 0.004806 -0.045517 -0.029369 -0.000144 2 C 0.001459 0.001984 0.000205 0.364985 -0.039098 0.005577 3 C -0.031112 -0.038408 0.364982 0.000205 0.538797 -0.048887 4 C 0.360089 0.376813 -0.045511 0.004806 -0.031816 0.005150 5 H -0.008526 0.003828 -0.000129 -0.000898 0.000809 0.000013 6 H 0.003826 -0.012212 -0.000103 -0.000810 0.001708 -0.000004 7 H 0.544433 -0.035933 -0.000899 -0.000129 0.003526 -0.000168 8 H -0.035933 0.572292 -0.000810 -0.000103 -0.006106 -0.000045 9 H -0.000899 -0.000810 0.562647 -0.000003 -0.039218 -0.006820 10 H -0.000129 -0.000103 -0.000003 0.562650 0.006560 -0.000125 11 C 0.003526 -0.006106 -0.039218 0.006560 4.899118 0.370492 12 H -0.000168 -0.000045 -0.006820 -0.000125 0.370492 0.585936 13 C 0.000809 0.001711 0.006560 -0.039221 0.514833 -0.047982 14 H 0.000013 -0.000004 -0.000125 -0.006820 -0.047987 -0.006812 15 O -0.000005 0.000040 0.000042 0.000042 -0.000002 0.000000 16 C -0.008218 0.001865 -0.011812 0.001321 -0.010289 0.000790 17 C 0.000913 0.000118 0.001324 -0.011791 -0.028571 -0.000162 18 H 0.000148 -0.000035 -0.000685 -0.000033 -0.004742 0.000777 19 H -0.000021 0.000005 -0.000033 -0.000683 -0.000017 -0.000003 20 C -0.000193 -0.000058 -0.000007 -0.000329 0.000411 0.000006 21 O -0.000013 -0.000001 0.000000 0.002157 0.000003 0.000000 22 C 0.007967 0.000185 -0.000330 -0.000007 0.000630 -0.000021 23 O 0.004249 -0.000021 0.002162 0.000000 0.000157 -0.000001 13 14 15 16 17 18 1 C -0.031814 0.005150 0.001217 -0.009480 -0.004641 0.000096 2 C 0.538873 -0.048885 -0.001345 -0.016538 0.099015 0.000915 3 C -0.039104 0.005578 -0.001348 0.099087 -0.016553 -0.010218 4 C -0.029363 -0.000144 0.001223 -0.004662 -0.009490 0.000909 5 H 0.003524 -0.000168 -0.000004 0.000913 -0.008229 -0.000021 6 H -0.006101 -0.000045 0.000040 0.000118 0.001864 0.000005 7 H 0.000809 0.000013 -0.000005 -0.008218 0.000913 0.000148 8 H 0.001711 -0.000004 0.000040 0.001865 0.000118 -0.000035 9 H 0.006560 -0.000125 0.000042 -0.011812 0.001324 -0.000685 10 H -0.039221 -0.006820 0.000042 0.001321 -0.011791 -0.000033 11 C 0.514833 -0.047987 -0.000002 -0.010289 -0.028571 -0.004742 12 H -0.047982 -0.006812 0.000000 0.000790 -0.000162 0.000777 13 C 4.898999 0.370492 -0.000002 -0.028560 -0.010252 -0.000018 14 H 0.370492 0.585944 0.000000 -0.000162 0.000790 -0.000002 15 O -0.000002 0.000000 8.376180 -0.098227 -0.098226 0.002656 16 C -0.028560 -0.000162 -0.098227 5.385528 0.356854 0.365871 17 C -0.010252 0.000790 -0.098226 0.356854 5.385408 -0.031301 18 H -0.000018 -0.000002 0.002656 0.365871 -0.031301 0.528289 19 H -0.004730 0.000776 0.002656 -0.031301 0.365870 -0.002775 20 C 0.000627 -0.000021 0.209074 -0.029123 0.327379 0.004090 21 O 0.000156 -0.000001 -0.063852 0.003832 -0.074050 -0.000034 22 C 0.000412 0.000006 0.209117 0.327282 -0.029120 -0.029702 23 O 0.000003 0.000000 -0.063853 -0.074055 0.003832 0.000191 19 20 21 22 23 1 C 0.000907 -0.004079 -0.003713 0.000599 0.000024 2 C -0.010192 -0.001984 -0.000623 -0.000145 0.000013 3 C 0.000915 -0.000146 0.000013 -0.001995 -0.000622 4 C 0.000096 0.000601 0.000024 -0.004082 -0.003712 5 H 0.000148 0.007969 0.004255 -0.000193 -0.000013 6 H -0.000035 0.000185 -0.000021 -0.000058 -0.000001 7 H -0.000021 -0.000193 -0.000013 0.007967 0.004249 8 H 0.000005 -0.000058 -0.000001 0.000185 -0.000021 9 H -0.000033 -0.000007 0.000000 -0.000330 0.002162 10 H -0.000683 -0.000329 0.002157 -0.000007 0.000000 11 C -0.000017 0.000411 0.000003 0.000630 0.000157 12 H -0.000003 0.000006 0.000000 -0.000021 -0.000001 13 C -0.004730 0.000627 0.000156 0.000412 0.000003 14 H 0.000776 -0.000021 -0.000001 0.000006 0.000000 15 O 0.002656 0.209074 -0.063852 0.209117 -0.063853 16 C -0.031301 -0.029123 0.003832 0.327282 -0.074055 17 C 0.365870 0.327379 -0.074050 -0.029120 0.003832 18 H -0.002775 0.004090 -0.000034 -0.029702 0.000191 19 H 0.528267 -0.029700 0.000189 0.004091 -0.000034 20 C -0.029700 4.324118 0.590924 -0.024536 -0.000008 21 O 0.000189 0.590924 7.998528 -0.000008 -0.000030 22 C 0.004091 -0.024536 -0.000008 4.324148 0.590922 23 O -0.000034 -0.000008 -0.000030 0.590922 7.998528 Mulliken charges: 1 1 C -0.312418 2 C -0.129670 3 C -0.129734 4 C -0.312390 5 H 0.184064 6 H 0.167727 7 H 0.184054 8 H 0.167726 9 H 0.163756 10 H 0.163744 11 C -0.099827 12 H 0.142432 13 C -0.099851 14 H 0.142428 15 O -0.475424 16 C -0.221035 17 C -0.220979 18 H 0.175620 19 H 0.175605 20 C 0.624800 21 O -0.457734 22 C 0.624837 23 O -0.457730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039374 2 C 0.034074 3 C 0.034023 4 C 0.039389 11 C 0.042605 13 C 0.042576 15 O -0.475424 16 C -0.045415 17 C -0.045374 20 C 0.624800 21 O -0.457734 22 C 0.624837 23 O -0.457730 APT charges: 1 1 C 0.047620 2 C 0.073398 3 C 0.073099 4 C 0.047699 5 H 0.012544 6 H -0.011298 7 H 0.012523 8 H -0.011313 9 H 0.003962 10 H 0.003923 11 C -0.068529 12 H 0.031958 13 C -0.068612 14 H 0.031950 15 O -0.751411 16 C -0.129502 17 C -0.130038 18 H 0.019690 19 H 0.019780 20 C 1.096978 21 O -0.700627 22 C 1.096764 23 O -0.700557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048865 2 C 0.077320 3 C 0.077061 4 C 0.048909 11 C -0.036570 13 C -0.036662 15 O -0.751411 16 C -0.109812 17 C -0.110258 20 C 1.096978 21 O -0.700627 22 C 1.096764 23 O -0.700557 Electronic spatial extent (au): = 1897.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3049 Y= 0.0005 Z= -1.6313 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4256 YY= -81.7948 ZZ= -68.4207 XY= -0.0010 XZ= 1.7985 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2119 YY= -4.5811 ZZ= 8.7930 XY= -0.0010 XZ= 1.7985 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6054 YYY= 0.0036 ZZZ= 0.8661 XYY= 26.9245 XXY= -0.0043 XXZ= -10.7849 XZZ= -0.2125 YZZ= 0.0004 YYZ= -4.0861 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8111 YYYY= -844.9376 ZZZZ= -410.8817 XXXY= -0.0006 XXXZ= -8.2228 YYYX= -0.0099 YYYZ= -0.0052 ZZZX= -4.2186 ZZZY= -0.0009 XXYY= -374.7007 XXZZ= -253.5933 YYZZ= -189.1888 XXYZ= -0.0027 YYXZ= -0.9358 ZZXY= -0.0005 N-N= 8.141765566200D+02 E-N=-3.055706212605D+03 KE= 6.071046862954D+02 Exact polarizability: 125.190 0.003 122.749 -4.413 -0.003 86.865 Approx polarizability: 224.832 0.021 242.572 -7.536 -0.007 134.570 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.5041 -13.9304 -11.7738 -0.0011 -0.0010 -0.0010 Low frequencies --- 2.9696 53.3262 109.0954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1508853 16.5059255 7.6570500 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.5041 53.2104 109.0909 Red. masses -- 7.7838 4.6183 5.9076 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5079 0.4096 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 2 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.26 -0.02 0.11 3 6 0.33 0.09 0.18 0.10 0.04 -0.11 -0.26 -0.02 -0.11 4 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 5 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.04 6 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 7 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.04 8 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 9 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 10 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 11 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 -0.12 0.09 -0.05 12 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 13 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 0.12 0.09 0.05 14 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 15 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 16 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 17 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 18 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 19 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 20 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 21 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 22 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 23 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 4 5 6 A A A Frequencies -- 135.7274 161.5794 181.6331 Red. masses -- 8.0323 6.4380 13.9081 Frc consts -- 0.0872 0.0990 0.2703 IR Inten -- 5.6999 0.2087 1.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 2 6 0.15 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.16 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 4 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 5 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 6 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 7 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 8 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 9 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 10 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 11 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 12 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 13 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 14 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 15 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 16 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 17 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 18 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 19 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 20 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 21 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 22 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 23 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.5075 237.9586 364.2335 Red. masses -- 1.8671 3.7385 3.1225 Frc consts -- 0.0550 0.1247 0.2441 IR Inten -- 0.0025 2.1639 2.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 5 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 6 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 7 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 8 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 9 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 10 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 11 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 12 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 13 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 14 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 15 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 16 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 17 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 18 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 19 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 20 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 22 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 23 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8793 414.3104 527.9721 Red. masses -- 9.8421 5.9025 3.6644 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9818 0.1987 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 2 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 3 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 4 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 5 1 -0.08 0.00 -0.08 0.06 0.06 0.00 -0.09 -0.06 0.06 6 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 7 1 -0.08 0.00 -0.08 -0.07 0.06 0.00 0.09 -0.06 -0.06 8 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 9 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 10 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 11 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 12 1 -0.18 0.01 -0.15 0.14 0.04 0.18 0.48 0.07 0.18 13 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 14 1 -0.18 -0.01 -0.15 -0.15 0.04 -0.18 -0.48 0.07 -0.18 15 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 16 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 17 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 18 1 0.24 -0.01 -0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 19 1 0.24 0.01 -0.10 -0.22 0.15 -0.34 0.03 -0.02 0.06 20 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 21 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 22 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 23 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1772 592.3668 601.3734 Red. masses -- 3.5229 6.2090 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1525 0.1999 10.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.08 -0.06 0.06 0.20 0.01 0.03 -0.01 2 6 0.13 -0.06 -0.02 0.01 0.33 0.02 0.05 -0.02 0.01 3 6 -0.13 -0.06 0.02 0.01 -0.33 0.02 -0.05 -0.02 -0.01 4 6 -0.01 0.11 0.08 -0.06 -0.06 0.20 -0.01 0.02 0.01 5 1 -0.06 0.12 -0.27 -0.10 -0.04 -0.03 -0.03 0.03 -0.10 6 1 -0.18 0.07 0.09 -0.14 -0.12 0.20 -0.07 0.01 0.06 7 1 0.06 0.12 0.27 -0.10 0.04 -0.03 0.03 0.03 0.10 8 1 0.18 0.07 -0.09 -0.14 0.12 0.20 0.07 0.01 -0.06 9 1 0.00 -0.05 -0.07 0.04 -0.32 0.09 0.04 -0.01 0.00 10 1 0.00 -0.05 0.07 0.04 0.32 0.09 -0.04 -0.01 0.00 11 6 0.06 -0.08 0.21 0.15 -0.03 -0.18 0.02 -0.04 0.07 12 1 0.21 0.04 0.39 0.04 0.22 -0.08 0.10 0.00 0.16 13 6 -0.06 -0.08 -0.21 0.15 0.03 -0.18 -0.02 -0.04 -0.07 14 1 -0.21 0.04 -0.39 0.04 -0.22 -0.08 -0.10 0.00 -0.16 15 8 0.00 0.05 0.00 0.04 0.00 0.02 0.00 -0.13 0.00 16 6 0.00 -0.06 -0.06 -0.05 0.02 -0.04 -0.21 0.12 0.04 17 6 0.00 -0.06 0.06 -0.05 -0.02 -0.04 0.21 0.12 -0.04 18 1 0.04 -0.16 -0.13 -0.07 -0.02 -0.09 -0.40 0.33 0.13 19 1 -0.04 -0.16 0.13 -0.07 0.02 -0.09 0.40 0.33 -0.13 20 6 0.03 0.04 0.06 -0.06 -0.07 -0.05 0.15 -0.11 -0.10 21 8 0.04 0.00 -0.06 0.00 -0.09 0.02 -0.14 0.06 0.12 22 6 -0.03 0.04 -0.06 -0.06 0.07 -0.05 -0.15 -0.11 0.10 23 8 -0.04 0.00 0.06 0.00 0.09 0.02 0.14 0.06 -0.12 16 17 18 A A A Frequencies -- 627.5847 708.6893 732.6132 Red. masses -- 9.6944 7.9187 5.8803 Frc consts -- 2.2496 2.3432 1.8595 IR Inten -- 3.0313 26.6705 5.3747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 0.01 0.00 -0.01 0.03 0.01 -0.02 2 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 3 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 0.04 0.01 4 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 5 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 6 1 -0.01 -0.03 0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 7 1 -0.01 0.05 0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 8 1 0.00 0.03 0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 9 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 0.22 0.08 0.15 10 1 -0.13 0.14 -0.05 -0.15 0.04 -0.08 0.22 -0.08 0.15 11 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 12 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 13 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 14 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 15 8 -0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 0.19 16 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 0.06 0.02 0.07 17 6 0.00 0.05 -0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 18 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 0.30 0.01 0.16 19 1 -0.25 -0.22 0.07 0.01 0.28 0.26 0.30 -0.01 0.16 20 6 0.03 0.35 0.07 -0.09 -0.04 0.28 -0.29 0.07 -0.28 21 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 22 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 -0.29 -0.07 -0.28 23 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 19 20 21 A A A Frequencies -- 744.2940 764.9865 827.1779 Red. masses -- 1.1991 7.0351 1.3155 Frc consts -- 0.3914 2.4257 0.5303 IR Inten -- 54.3642 5.7057 9.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.04 0.06 2 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 3 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.06 -0.03 4 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.04 0.06 5 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.21 -0.20 6 1 0.04 0.01 -0.03 0.05 0.00 -0.12 -0.24 -0.28 0.25 7 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.21 -0.20 8 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.28 0.25 9 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.02 0.06 -0.08 10 1 0.38 -0.09 0.23 0.14 -0.05 0.05 -0.02 -0.06 -0.08 11 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.01 0.00 0.00 12 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.07 -0.07 13 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.01 0.00 0.00 14 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.07 -0.07 15 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 17 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 18 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.32 -0.08 -0.22 19 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.33 0.08 -0.22 20 6 0.03 0.00 0.03 0.36 -0.04 0.26 -0.01 0.00 -0.01 21 8 0.00 0.00 -0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 22 6 0.03 0.00 0.02 -0.36 -0.04 -0.27 -0.01 0.00 -0.01 23 8 0.00 0.00 -0.01 0.07 0.05 0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1972 838.6382 873.7452 Red. masses -- 2.4880 1.6052 1.4840 Frc consts -- 1.0299 0.6652 0.6675 IR Inten -- 0.5309 0.6114 8.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.12 -0.03 0.02 -0.04 -0.02 0.03 -0.05 2 6 -0.03 0.09 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 3 6 -0.03 -0.10 0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 4 6 0.10 -0.16 -0.12 0.03 0.03 0.05 -0.02 -0.03 -0.05 5 1 -0.08 0.43 -0.31 0.02 0.02 0.10 0.08 -0.10 0.08 6 1 -0.18 -0.13 0.03 0.07 0.04 -0.15 0.11 0.18 -0.12 7 1 -0.08 -0.42 -0.32 -0.02 0.04 -0.09 0.08 0.10 0.08 8 1 -0.19 0.13 0.04 -0.07 0.03 0.14 0.11 -0.18 -0.12 9 1 -0.03 -0.08 0.26 -0.50 -0.17 -0.27 0.17 0.01 0.16 10 1 0.01 0.07 0.28 0.50 -0.17 0.26 0.17 -0.01 0.15 11 6 -0.05 -0.01 0.05 0.10 0.04 0.01 0.02 -0.01 0.04 12 1 -0.03 0.04 0.10 -0.16 -0.01 -0.20 -0.28 -0.04 -0.19 13 6 -0.05 0.01 0.05 -0.09 0.04 -0.01 0.02 0.01 0.04 14 1 -0.02 -0.04 0.11 0.16 -0.01 0.19 -0.28 0.04 -0.19 15 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 16 6 -0.01 0.00 -0.01 -0.04 0.03 -0.03 0.07 0.02 -0.04 17 6 -0.01 0.00 0.00 0.04 0.03 0.03 0.07 -0.02 -0.04 18 1 0.05 0.04 0.04 0.10 0.08 0.07 -0.35 -0.10 -0.30 19 1 0.04 -0.03 0.04 -0.10 0.09 -0.07 -0.36 0.10 -0.31 20 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 22 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 893.1498 897.7590 910.4964 Red. masses -- 3.7217 3.8620 2.7007 Frc consts -- 1.7492 1.8339 1.3191 IR Inten -- 2.8287 102.0844 17.0931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 5 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 6 1 0.05 0.11 -0.04 0.08 -0.09 -0.24 -0.06 0.16 0.24 7 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 8 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 9 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 10 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 11 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 12 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 13 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 14 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 15 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 16 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 17 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 18 1 -0.53 -0.22 -0.10 -0.47 -0.01 -0.19 0.16 0.18 0.23 19 1 -0.54 0.22 -0.10 0.45 0.00 0.18 -0.16 0.18 -0.23 20 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 21 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 22 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 23 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0449 981.1375 985.6795 Red. masses -- 1.4994 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9282 8.9305 1.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 5 1 0.01 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 6 1 -0.04 -0.10 0.03 -0.04 -0.07 0.12 -0.01 -0.18 -0.03 7 1 -0.01 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 8 1 0.04 -0.10 -0.03 0.04 -0.06 -0.12 -0.01 0.18 -0.03 9 1 -0.06 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 10 1 0.05 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 11 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 12 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 13 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 14 1 -0.12 -0.11 -0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 15 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 16 6 -0.08 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 17 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 18 1 0.42 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 19 1 -0.41 0.22 -0.38 0.05 -0.04 0.04 0.12 -0.17 0.17 20 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5744 1026.6462 1054.1656 Red. masses -- 1.6777 2.5310 1.8295 Frc consts -- 1.0356 1.5718 1.1978 IR Inten -- 3.3617 5.1269 5.8489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 2 6 -0.04 0.08 -0.04 -0.06 -0.13 -0.03 -0.08 -0.02 -0.06 3 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 4 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 5 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 6 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 7 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 8 1 -0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 9 1 -0.47 -0.01 -0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 10 1 0.47 -0.01 0.29 -0.04 -0.17 0.32 0.21 -0.07 0.11 11 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 12 1 0.19 0.03 0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 13 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 14 1 -0.19 0.03 -0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.03 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 17 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 18 1 -0.08 -0.06 -0.10 0.05 0.18 0.14 -0.20 -0.03 -0.07 19 1 0.08 -0.06 0.10 0.05 -0.17 0.14 0.20 -0.03 0.07 20 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8432 1074.9385 1114.3785 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8518 1.5922 1.2635 IR Inten -- 9.0274 17.8923 0.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 3 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 4 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 5 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 6 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 7 1 0.02 0.09 -0.06 0.01 0.04 0.08 0.01 0.15 -0.12 8 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 9 1 -0.13 -0.03 -0.03 -0.03 -0.01 0.02 -0.08 0.04 0.35 10 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 -0.08 -0.04 0.35 11 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 12 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 13 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 14 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 15 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 17 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 18 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 0.01 -0.02 -0.01 19 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 0.01 0.02 -0.01 20 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 22 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4597 1186.6440 1233.3398 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9765 0.8700 1.0108 IR Inten -- 0.6787 2.1352 7.9159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.04 0.01 0.00 2 6 0.05 0.03 -0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 3 6 -0.05 0.03 0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 4 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 5 1 -0.01 0.05 0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 6 1 0.00 0.11 0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 7 1 0.01 0.05 -0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 8 1 0.00 0.11 -0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 9 1 -0.28 0.05 0.47 0.16 -0.02 -0.36 0.12 0.03 -0.05 10 1 0.28 0.05 -0.46 0.16 0.02 -0.36 0.12 -0.03 -0.05 11 6 0.02 -0.03 -0.02 -0.01 0.02 0.01 0.00 0.02 0.01 12 1 0.17 -0.35 -0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 13 6 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 14 1 -0.16 -0.35 0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.01 0.02 0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 19 1 0.02 0.02 -0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 20 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6178 1288.9957 1317.1502 Red. masses -- 7.3455 1.0896 2.0473 Frc consts -- 6.9542 1.0667 2.0927 IR Inten -- 296.2891 1.8954 7.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 2 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 0.04 -0.01 -0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 -0.02 -0.03 0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 5 1 0.01 -0.04 0.03 0.07 -0.43 -0.15 0.08 -0.42 -0.30 6 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 0.05 -0.27 -0.19 7 1 0.01 0.04 0.03 -0.07 -0.43 0.16 0.08 0.42 -0.30 8 1 0.02 0.27 -0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 9 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 10 1 -0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 11 6 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 12 1 0.03 -0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 13 6 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 14 1 0.03 0.03 0.02 0.02 0.04 0.00 -0.09 -0.14 0.09 15 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 0.02 17 6 0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 0.02 18 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 19 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 20 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 21 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.04 23 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3311 1369.9632 1405.9542 Red. masses -- 1.7267 1.3203 1.5946 Frc consts -- 1.8331 1.4599 1.8571 IR Inten -- 1.3358 1.0245 2.1885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.08 0.06 0.03 -0.05 -0.09 2 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 0.02 -0.01 -0.03 0.04 0.04 -0.09 4 6 0.00 0.00 0.00 0.01 0.08 -0.06 -0.03 -0.05 0.09 5 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 -0.01 0.24 0.14 6 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 -0.05 0.19 0.11 7 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 0.01 0.24 -0.14 8 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 0.05 0.19 -0.11 9 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 -0.20 0.05 0.30 10 1 0.00 0.00 0.02 0.16 -0.01 -0.29 0.20 0.05 -0.30 11 6 0.01 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.06 0.00 12 1 -0.02 0.03 0.00 -0.11 0.24 0.09 -0.20 0.38 0.15 13 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.06 0.00 14 1 0.02 0.03 0.00 0.11 0.24 -0.09 0.20 0.38 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 0.01 19 1 0.23 0.58 -0.26 0.00 -0.01 0.00 -0.01 0.00 -0.01 20 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2683 1479.2816 1523.9936 Red. masses -- 2.9876 1.9507 1.1304 Frc consts -- 3.6008 2.5150 1.5468 IR Inten -- 19.7213 3.0457 8.9400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 4 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 5 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 6 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 7 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 8 1 0.02 0.24 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 9 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 10 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 11 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 12 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 13 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 14 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 18 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 19 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 20 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.7066 1557.5928 1589.3613 Red. masses -- 1.8615 1.6770 3.1797 Frc consts -- 2.5865 2.3972 4.7325 IR Inten -- 8.6057 0.7815 10.4954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 2 6 0.02 0.05 -0.02 0.02 0.05 -0.03 -0.13 -0.07 0.15 3 6 0.02 -0.05 -0.02 0.03 -0.05 -0.03 0.13 -0.07 -0.15 4 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 5 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 6 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 7 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 8 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 9 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 10 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 11 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 12 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 13 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 14 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 17 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 18 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 19 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8995 1905.2508 3035.2754 Red. masses -- 12.7124 12.5293 1.0748 Frc consts -- 25.5484 26.7967 5.8340 IR Inten -- 555.1258 253.6551 11.6363 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 -0.03 0.02 -0.04 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 5 1 -0.01 -0.02 -0.03 -0.01 0.03 0.02 -0.11 -0.04 0.02 6 1 0.02 0.00 -0.02 -0.01 0.02 0.01 0.48 -0.22 0.45 7 1 0.01 -0.02 0.03 -0.01 -0.03 0.02 0.11 -0.04 -0.02 8 1 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.48 -0.22 -0.45 9 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 10 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 16 6 -0.03 0.05 0.03 -0.03 0.04 0.02 0.00 0.00 0.00 17 6 0.03 0.05 -0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 18 1 0.04 -0.11 -0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 19 1 -0.04 -0.11 0.05 0.06 0.12 -0.03 0.00 0.00 0.00 20 6 -0.23 -0.50 0.17 0.21 0.53 -0.15 0.00 0.00 0.00 21 8 0.13 0.34 -0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 22 6 0.23 -0.50 -0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 23 8 -0.13 0.34 0.09 -0.12 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4339 3102.2030 3115.4775 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1822 6.2503 IR Inten -- 28.7495 3.3878 9.6766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 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 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 5 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.24 -0.21 6 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 7 1 -0.17 0.06 0.04 -0.61 0.25 0.21 0.60 -0.25 -0.21 8 1 0.48 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 9 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7133 3184.7790 3195.2272 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5046 6.5728 IR Inten -- 1.0134 7.2025 15.7638 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 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 1 -0.03 0.29 -0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 10 1 0.03 0.29 0.03 -0.06 -0.50 -0.05 0.08 0.63 0.06 11 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 12 1 -0.32 -0.32 0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 13 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 14 1 0.32 -0.32 -0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7574 3266.1750 3279.2989 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3992 1.4655 0.0036 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 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 17 6 0.00 0.00 0.00 -0.02 0.03 0.05 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 -0.20 -0.42 0.53 0.20 0.42 -0.53 19 1 0.00 0.00 0.00 0.20 -0.41 -0.53 0.20 -0.42 -0.53 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.128972104.176132731.77583 X 1.00000 -0.00001 0.00014 Y 0.00001 1.00000 -0.00001 Z -0.00014 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85769 0.66065 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76662 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.56 156.96 195.28 232.48 261.33 (Kelvin) 321.58 342.37 524.05 585.41 596.10 759.63 804.53 852.28 865.24 902.95 1019.64 1054.07 1070.87 1100.64 1190.12 1205.98 1206.61 1257.12 1285.04 1291.67 1310.00 1376.97 1411.64 1418.17 1472.69 1477.11 1516.71 1537.83 1546.59 1603.34 1699.85 1707.31 1774.50 1823.82 1854.58 1895.08 1931.31 1971.07 2022.85 2057.83 2128.35 2192.68 2209.54 2241.03 2286.73 2657.27 2741.23 4367.08 4391.77 4463.37 4482.47 4566.26 4582.18 4597.21 4606.61 4699.29 4718.17 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145047 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.843 28.092 Vibration 1 0.596 1.976 4.694 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.890 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.930 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.191937D-66 -66.716840 -153.621202 Total V=0 0.472687D+17 16.674574 38.394624 Vib (Bot) 0.194926D-80 -80.710129 -185.841941 Vib (Bot) 1 0.388377D+01 0.589253 1.356805 Vib (Bot) 2 0.187780D+01 0.273650 0.630102 Vib (Bot) 3 0.149982D+01 0.176039 0.405344 Vib (Bot) 4 0.125057D+01 0.097109 0.223602 Vib (Bot) 5 0.110518D+01 0.043433 0.100008 Vib (Bot) 6 0.883688D+00 -0.053701 -0.123651 Vib (Bot) 7 0.824776D+00 -0.083664 -0.192643 Vib (Bot) 8 0.501799D+00 -0.299470 -0.689556 Vib (Bot) 9 0.435840D+00 -0.360673 -0.830480 Vib (Bot) 10 0.425647D+00 -0.370951 -0.854145 Vib (Bot) 11 0.303484D+00 -0.517865 -1.192428 Vib (Bot) 12 0.278171D+00 -0.555688 -1.279519 Vib (Bot) 13 0.254050D+00 -0.595081 -1.370224 Vib (Bot) 14 0.247947D+00 -0.605641 -1.394540 Vib (V=0) 0.480048D+03 2.681285 6.173886 Vib (V=0) 1 0.441582D+01 0.645011 1.485193 Vib (V=0) 2 0.244323D+01 0.387964 0.893321 Vib (V=0) 3 0.208097D+01 0.318265 0.732833 Vib (V=0) 4 0.184682D+01 0.266425 0.613467 Vib (V=0) 5 0.171302D+01 0.233763 0.538259 Vib (V=0) 6 0.151533D+01 0.180509 0.415637 Vib (V=0) 7 0.146450D+01 0.165689 0.381512 Vib (V=0) 8 0.120838D+01 0.082204 0.189281 Vib (V=0) 9 0.116329D+01 0.065689 0.151254 Vib (V=0) 10 0.115664D+01 0.063198 0.145519 Vib (V=0) 11 0.108490D+01 0.035388 0.081483 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025650 0.059061 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105432D+07 6.022973 13.868408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005442 0.000003706 0.000000521 2 6 0.000010734 -0.000002798 -0.000002115 3 6 0.000005434 0.000001902 0.000005693 4 6 0.000006286 0.000000933 0.000009242 5 1 0.000004389 0.000002002 0.000010025 6 1 0.000002412 -0.000000390 0.000003187 7 1 0.000000741 -0.000000366 0.000002126 8 1 0.000001417 0.000001869 0.000000619 9 1 0.000000473 -0.000002366 -0.000005811 10 1 0.000002463 0.000002303 -0.000002523 11 6 -0.000009041 0.000009391 -0.000001834 12 1 0.000000609 0.000001835 -0.000000755 13 6 -0.000005699 -0.000013862 -0.000004030 14 1 0.000000530 -0.000001794 -0.000003646 15 8 -0.000001483 -0.000008233 0.000001168 16 6 0.000001456 0.000007386 -0.000005120 17 6 -0.000001418 0.000000691 0.000011997 18 1 0.000000068 -0.000003455 -0.000000353 19 1 -0.000001139 0.000002575 -0.000007038 20 6 -0.000005050 -0.000000549 -0.000010916 21 8 -0.000004186 -0.000000714 0.000002112 22 6 -0.000001835 0.000003773 -0.000005559 23 8 -0.000001719 -0.000003839 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013862 RMS 0.000004844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012095 RMS 0.000002672 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05815 Eigenvalues --- 0.06219 0.07299 0.07360 0.08267 0.08859 Eigenvalues --- 0.09449 0.10770 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23430 Eigenvalues --- 0.24005 0.25083 0.25557 0.26362 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33405 0.34285 Eigenvalues --- 0.34288 0.34509 0.35676 0.35821 0.35944 Eigenvalues --- 0.35994 0.37651 0.37710 0.40599 0.41696 Eigenvalues --- 0.44487 0.90755 0.91720 Eigenvectors required to have negative eigenvalues: R11 R7 D71 D73 D44 1 0.56504 0.56481 -0.14569 0.14565 -0.13618 D19 D37 D2 D43 D20 1 0.13615 0.12924 -0.12922 -0.12455 0.12453 Angle between quadratic step and forces= 75.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013914 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 0.00000 0.00000 0.00004 0.00004 2.86205 R2 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R3 2.06648 -0.00001 0.00000 -0.00002 -0.00002 2.06646 R4 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R5 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R6 2.62938 -0.00001 0.00000 0.00000 0.00000 2.62938 R7 4.32917 0.00000 0.00000 -0.00061 -0.00061 4.32855 R8 2.86208 0.00000 0.00000 -0.00004 -0.00004 2.86205 R9 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R10 2.62942 -0.00001 0.00000 -0.00004 -0.00004 2.62938 R11 4.32787 0.00001 0.00000 0.00068 0.00068 4.32855 R12 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R15 2.65209 0.00001 0.00000 0.00003 0.00003 2.65213 R16 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R17 2.64602 -0.00001 0.00000 -0.00008 -0.00008 2.64595 R18 2.64588 0.00000 0.00000 0.00007 0.00007 2.64595 R19 2.64166 0.00000 0.00000 0.00000 0.00000 2.64165 R20 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R21 2.79575 0.00000 0.00000 -0.00004 -0.00004 2.79571 R22 2.04113 0.00000 0.00000 0.00001 0.00001 2.04113 R23 2.79562 0.00001 0.00000 0.00008 0.00008 2.79571 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 1.96955 0.00000 0.00000 0.00001 0.00001 1.96957 A2 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A3 1.85777 0.00000 0.00000 -0.00003 -0.00003 1.85773 A4 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A5 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A7 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A8 2.08281 0.00000 0.00000 -0.00012 -0.00012 2.08270 A9 1.73051 0.00001 0.00000 0.00021 0.00021 1.73072 A10 2.08816 0.00000 0.00000 0.00000 0.00000 2.08817 A11 1.71679 0.00000 0.00000 -0.00009 -0.00009 1.71670 A12 1.65428 0.00000 0.00000 0.00009 0.00009 1.65437 A13 2.02649 0.00000 0.00000 0.00003 0.00003 2.02652 A14 2.08267 0.00000 0.00000 0.00003 0.00003 2.08270 A15 1.73085 0.00001 0.00000 -0.00013 -0.00013 1.73072 A16 2.08812 0.00000 0.00000 0.00005 0.00005 2.08817 A17 1.71675 0.00000 0.00000 -0.00006 -0.00006 1.71669 A18 1.65444 0.00000 0.00000 -0.00007 -0.00007 1.65437 A19 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A20 1.94926 0.00000 0.00000 0.00000 0.00000 1.94925 A21 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A22 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A23 1.85771 0.00000 0.00000 0.00003 0.00003 1.85773 A24 1.83989 0.00000 0.00000 -0.00002 -0.00002 1.83987 A25 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A26 2.06953 0.00000 0.00000 0.00001 0.00001 2.06954 A27 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A28 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A29 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A30 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A31 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 A32 1.86702 0.00000 0.00000 -0.00015 -0.00015 1.86687 A33 1.58868 0.00000 0.00000 -0.00013 -0.00013 1.58856 A34 1.73296 0.00000 0.00000 0.00006 0.00006 1.73302 A35 2.20582 0.00000 0.00000 0.00001 0.00001 2.20583 A36 1.87250 0.00000 0.00000 0.00002 0.00002 1.87252 A37 2.08120 0.00000 0.00000 0.00009 0.00009 2.08129 A38 1.86672 0.00000 0.00000 0.00015 0.00015 1.86687 A39 1.58841 0.00000 0.00000 0.00015 0.00015 1.58856 A40 1.73297 0.00000 0.00000 0.00005 0.00005 1.73302 A41 2.20592 0.00000 0.00000 -0.00009 -0.00009 2.20583 A42 1.87255 0.00000 0.00000 -0.00003 -0.00003 1.87252 A43 2.08136 0.00000 0.00000 -0.00007 -0.00007 2.08129 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A45 2.12038 0.00000 0.00000 0.00003 0.00003 2.12041 A46 2.27668 0.00000 0.00000 -0.00003 -0.00003 2.27664 A47 1.88594 0.00000 0.00000 -0.00001 -0.00001 1.88594 A48 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A49 2.27660 0.00000 0.00000 0.00004 0.00004 2.27664 D1 -2.98805 0.00000 0.00000 0.00012 0.00012 -2.98793 D2 0.58758 0.00000 0.00000 0.00033 0.00033 0.58791 D3 -1.17175 0.00000 0.00000 0.00013 0.00013 -1.17162 D4 -0.78730 0.00000 0.00000 0.00013 0.00013 -0.78717 D5 2.78833 0.00000 0.00000 0.00034 0.00034 2.78867 D6 1.02900 0.00000 0.00000 0.00014 0.00014 1.02914 D7 1.20452 0.00000 0.00000 0.00013 0.00013 1.20465 D8 -1.50303 0.00000 0.00000 0.00034 0.00034 -1.50269 D9 3.02082 0.00000 0.00000 0.00014 0.00014 3.02096 D10 0.00037 0.00000 0.00000 -0.00036 -0.00036 0.00001 D11 2.19299 0.00000 0.00000 -0.00039 -0.00039 2.19261 D12 -2.06205 0.00000 0.00000 -0.00040 -0.00040 -2.06245 D13 -2.19221 0.00000 0.00000 -0.00038 -0.00038 -2.19259 D14 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00001 D15 2.02856 0.00000 0.00000 -0.00042 -0.00042 2.02814 D16 2.06286 0.00000 0.00000 -0.00039 -0.00039 2.06247 D17 -2.02770 0.00000 0.00000 -0.00042 -0.00042 -2.02812 D18 0.00044 0.00000 0.00000 -0.00043 -0.00043 0.00001 D19 -0.62104 0.00000 0.00000 -0.00015 -0.00015 -0.62120 D20 2.77293 0.00000 0.00000 -0.00010 -0.00010 2.77282 D21 2.97002 0.00000 0.00000 0.00006 0.00006 2.97008 D22 0.08080 0.00000 0.00000 0.00011 0.00011 0.08092 D23 1.18193 0.00000 0.00000 0.00012 0.00012 1.18205 D24 -1.70729 0.00000 0.00000 0.00017 0.00017 -1.70712 D25 1.09246 0.00000 0.00000 -0.00011 -0.00011 1.09235 D26 -2.94389 0.00000 0.00000 -0.00011 -0.00011 -2.94400 D27 -0.85166 -0.00001 0.00000 -0.00015 -0.00015 -0.85180 D28 -3.12582 0.00000 0.00000 -0.00006 -0.00006 -3.12588 D29 -0.87899 0.00000 0.00000 -0.00006 -0.00006 -0.87905 D30 1.21325 0.00000 0.00000 -0.00010 -0.00010 1.21315 D31 -1.01522 0.00000 0.00000 -0.00005 -0.00005 -1.01528 D32 1.23161 0.00000 0.00000 -0.00005 -0.00005 1.23156 D33 -2.95934 0.00000 0.00000 -0.00009 -0.00009 -2.95943 D34 2.98797 0.00000 0.00000 -0.00005 -0.00005 2.98792 D35 0.78719 0.00000 0.00000 -0.00003 -0.00003 0.78716 D36 -1.20465 0.00000 0.00000 -0.00001 -0.00001 -1.20466 D37 -0.58815 0.00000 0.00000 0.00023 0.00023 -0.58792 D38 -2.78893 0.00000 0.00000 0.00025 0.00025 -2.78868 D39 1.50241 0.00000 0.00000 0.00026 0.00026 1.50268 D40 1.17153 0.00000 0.00000 0.00008 0.00008 1.17161 D41 -1.02925 0.00000 0.00000 0.00010 0.00010 -1.02915 D42 -3.02109 0.00000 0.00000 0.00012 0.00012 -3.02098 D43 -2.77280 0.00000 0.00000 -0.00002 -0.00002 -2.77282 D44 0.62124 0.00000 0.00000 -0.00004 -0.00004 0.62120 D45 -0.08117 0.00000 0.00000 0.00026 0.00026 -0.08092 D46 -2.97032 0.00000 0.00000 0.00024 0.00024 -2.97008 D47 1.70696 0.00000 0.00000 0.00016 0.00016 1.70712 D48 -1.18219 0.00000 0.00000 0.00014 0.00014 -1.18205 D49 -1.09229 0.00000 0.00000 -0.00006 -0.00006 -1.09235 D50 2.94398 0.00000 0.00000 0.00002 0.00002 2.94400 D51 0.85186 0.00000 0.00000 -0.00005 -0.00005 0.85180 D52 3.12592 0.00000 0.00000 -0.00004 -0.00004 3.12588 D53 0.87901 0.00000 0.00000 0.00003 0.00003 0.87904 D54 -1.21311 0.00000 0.00000 -0.00004 -0.00004 -1.21315 D55 1.01535 0.00000 0.00000 -0.00007 -0.00007 1.01528 D56 -1.23157 0.00000 0.00000 0.00001 0.00001 -1.23156 D57 2.95950 0.00000 0.00000 -0.00006 -0.00006 2.95943 D58 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D59 2.89056 0.00000 0.00000 -0.00002 -0.00002 2.89054 D60 -2.89054 0.00000 0.00000 0.00001 0.00001 -2.89053 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 0.12229 0.00000 0.00000 0.00004 0.00004 0.12233 D63 -3.03851 0.00000 0.00000 0.00000 0.00000 -3.03852 D64 -0.12238 0.00000 0.00000 0.00006 0.00006 -0.12233 D65 3.03845 0.00000 0.00000 0.00006 0.00006 3.03852 D66 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D67 -1.82102 0.00000 0.00000 -0.00022 -0.00022 -1.82124 D68 1.84588 0.00000 0.00000 0.00017 0.00017 1.84605 D69 1.82147 0.00000 0.00000 -0.00023 -0.00023 1.82124 D70 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D71 -2.61578 0.00000 0.00000 -0.00012 -0.00012 -2.61590 D72 -1.84609 0.00000 0.00000 0.00004 0.00004 -1.84605 D73 2.61614 0.00000 0.00000 -0.00024 -0.00024 2.61590 D74 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D75 -1.86523 0.00000 0.00000 0.00000 0.00000 -1.86523 D76 1.25480 0.00000 0.00000 -0.00002 -0.00002 1.25479 D77 0.07458 0.00000 0.00000 -0.00013 -0.00013 0.07445 D78 -3.08857 0.00000 0.00000 -0.00014 -0.00014 -3.08872 D79 2.73456 0.00000 0.00000 0.00009 0.00009 2.73464 D80 -0.42860 0.00000 0.00000 0.00008 0.00008 -0.42852 D81 1.86517 0.00000 0.00000 0.00006 0.00006 1.86523 D82 -1.25489 0.00000 0.00000 0.00010 0.00010 -1.25479 D83 -0.07433 0.00000 0.00000 -0.00012 -0.00012 -0.07445 D84 3.08879 0.00000 0.00000 -0.00008 -0.00008 3.08872 D85 -2.73488 0.00000 0.00000 0.00024 0.00024 -2.73464 D86 0.42824 0.00000 0.00000 0.00028 0.00028 0.42852 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-9.005522D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3914 -DE/DX = 0.0 ! ! R7 R(2,17) 2.2909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3914 -DE/DX = 0.0 ! ! R11 R(3,16) 2.2902 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0979 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4034 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4794 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.847 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.8139 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.4422 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6844 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2159 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.4162 -DE/DX = 0.0 ! ! A7 A(1,2,10) 116.1098 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.3364 -DE/DX = 0.0 ! ! A9 A(1,2,17) 99.1508 -DE/DX = 0.0 ! ! A10 A(10,2,13) 119.643 -DE/DX = 0.0 ! ! A11 A(10,2,17) 98.3648 -DE/DX = 0.0 ! ! A12 A(13,2,17) 94.7835 -DE/DX = 0.0 ! ! A13 A(4,3,9) 116.1095 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.3279 -DE/DX = 0.0 ! ! A15 A(4,3,16) 99.1702 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.6403 -DE/DX = 0.0 ! ! A17 A(9,3,16) 98.3627 -DE/DX = 0.0 ! ! A18 A(11,3,16) 94.7924 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8481 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6841 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2151 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.8156 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.4387 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.4179 -DE/DX = 0.0 ! ! A25 A(3,11,12) 120.1777 -DE/DX = 0.0 ! ! A26 A(3,11,13) 118.5751 -DE/DX = 0.0 ! ! A27 A(12,11,13) 119.6479 -DE/DX = 0.0 ! ! A28 A(2,13,11) 118.5761 -DE/DX = 0.0 ! ! A29 A(2,13,14) 120.1778 -DE/DX = 0.0 ! ! A30 A(11,13,14) 119.6478 -DE/DX = 0.0 ! ! A31 A(20,15,22) 108.8151 -DE/DX = 0.0 ! ! A32 A(3,16,17) 106.9723 -DE/DX = 0.0 ! ! A33 A(3,16,18) 91.0248 -DE/DX = 0.0 ! ! A34 A(3,16,22) 99.2912 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.3842 -DE/DX = 0.0 ! ! A36 A(17,16,22) 107.2863 -DE/DX = 0.0 ! ! A37 A(18,16,22) 119.2441 -DE/DX = 0.0 ! ! A38 A(2,17,16) 106.955 -DE/DX = 0.0 ! ! A39 A(2,17,19) 91.0093 -DE/DX = 0.0 ! ! A40 A(2,17,20) 99.2919 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.3899 -DE/DX = 0.0 ! ! A42 A(16,17,20) 107.2892 -DE/DX = 0.0 ! ! A43 A(19,17,20) 119.2533 -DE/DX = 0.0 ! ! A44 A(15,20,17) 108.0561 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.4887 -DE/DX = 0.0 ! ! A46 A(17,20,21) 130.4439 -DE/DX = 0.0 ! ! A47 A(15,22,16) 108.0566 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.4923 -DE/DX = 0.0 ! ! A49 A(16,22,23) 130.4397 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -171.2028 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 33.6658 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -67.1365 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -45.109 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 159.7596 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 58.9573 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.0142 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -86.1173 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) 173.0804 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0209 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 125.6492 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.1468 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -125.6045 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0238 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2278 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.1929 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.1788 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0252 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -35.5832 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 158.877 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 170.1694 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) 4.6296 -DE/DX = 0.0 ! ! D23 D(17,2,13,11) 67.7195 -DE/DX = 0.0 ! ! D24 D(17,2,13,14) -97.8203 -DE/DX = 0.0 ! ! D25 D(1,2,17,16) 62.5936 -DE/DX = 0.0 ! ! D26 D(1,2,17,19) -168.6726 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) -48.7963 -DE/DX = 0.0 ! ! D28 D(10,2,17,16) -179.0962 -DE/DX = 0.0 ! ! D29 D(10,2,17,19) -50.3624 -DE/DX = 0.0 ! ! D30 D(10,2,17,20) 69.5139 -DE/DX = 0.0 ! ! D31 D(13,2,17,16) -58.168 -DE/DX = 0.0 ! ! D32 D(13,2,17,19) 70.5659 -DE/DX = 0.0 ! ! D33 D(13,2,17,20) -169.5579 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 171.1982 -DE/DX = 0.0 ! ! D35 D(9,3,4,7) 45.1027 -DE/DX = 0.0 ! ! D36 D(9,3,4,8) -69.0215 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -33.6985 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -159.794 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 86.0819 -DE/DX = 0.0 ! ! D40 D(16,3,4,1) 67.1238 -DE/DX = 0.0 ! ! D41 D(16,3,4,7) -58.9717 -DE/DX = 0.0 ! ! D42 D(16,3,4,8) -173.0959 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -158.8696 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 35.5944 -DE/DX = 0.0 ! ! D45 D(9,3,11,12) -4.6508 -DE/DX = 0.0 ! ! D46 D(9,3,11,13) -170.1868 -DE/DX = 0.0 ! ! D47 D(16,3,11,12) 97.8015 -DE/DX = 0.0 ! ! D48 D(16,3,11,13) -67.7345 -DE/DX = 0.0 ! ! D49 D(4,3,16,17) -62.5836 -DE/DX = 0.0 ! ! D50 D(4,3,16,18) 168.6778 -DE/DX = 0.0 ! ! D51 D(4,3,16,22) 48.8079 -DE/DX = 0.0 ! ! D52 D(9,3,16,17) 179.1022 -DE/DX = 0.0 ! ! D53 D(9,3,16,18) 50.3636 -DE/DX = 0.0 ! ! D54 D(9,3,16,22) -69.5063 -DE/DX = 0.0 ! ! D55 D(11,3,16,17) 58.1751 -DE/DX = 0.0 ! ! D56 D(11,3,16,18) -70.5635 -DE/DX = 0.0 ! ! D57 D(11,3,16,22) 169.5666 -DE/DX = 0.0 ! ! D58 D(3,11,13,2) -0.0015 -DE/DX = 0.0 ! ! D59 D(3,11,13,14) 165.6168 -DE/DX = 0.0 ! ! D60 D(12,11,13,2) -165.6158 -DE/DX = 0.0 ! ! D61 D(12,11,13,14) 0.0024 -DE/DX = 0.0 ! ! D62 D(22,15,20,17) 7.0069 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -174.094 -DE/DX = 0.0 ! ! D64 D(20,15,22,16) -7.0121 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 174.0906 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0034 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -104.3369 -DE/DX = 0.0 ! ! D68 D(3,16,17,20) 105.7611 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 104.3624 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.029 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) -149.873 -DE/DX = 0.0 ! ! D72 D(22,16,17,2) -105.773 -DE/DX = 0.0 ! ! D73 D(22,16,17,19) 149.8935 -DE/DX = 0.0 ! ! D74 D(22,16,17,20) -0.0085 -DE/DX = 0.0 ! ! D75 D(3,16,22,15) -106.8696 -DE/DX = 0.0 ! ! D76 D(3,16,22,23) 71.8949 -DE/DX = 0.0 ! ! D77 D(17,16,22,15) 4.2732 -DE/DX = 0.0 ! ! D78 D(17,16,22,23) -176.9622 -DE/DX = 0.0 ! ! D79 D(18,16,22,15) 156.6785 -DE/DX = 0.0 ! ! D80 D(18,16,22,23) -24.557 -DE/DX = 0.0 ! ! D81 D(2,17,20,15) 106.8665 -DE/DX = 0.0 ! ! D82 D(2,17,20,21) -71.8999 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) -4.2587 -DE/DX = 0.0 ! ! D84 D(16,17,20,21) 176.9749 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) -156.6973 -DE/DX = 0.0 ! ! 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The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 17 minutes 6.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:57:59 2014.